!COMMENTS
*>>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<<
*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<<
*>>>>>>>>>>>>>>>>>>>>>>>>>> Jan. 2016 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
* All comments to the CHARMM web site: www.charmm.org
*             parameter set discussion forum
*
!
!updated 2016/1, modified alanine CMAP and acid-guanidinium NBFIX
!
!references
!
!Huang, J. et al. Manuscript in preparation: 2016 modification of
!the additive all-atom C36 protein force field.
!
!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P.
!Mittal, J., Feig, M. and MacKerell, A.D., Jr. Optimization of the
!additive CHARMM all-atom protein force field targeting improved
!sampling of the backbone phi, psi and sidechain chi1 and chi2
!dihedral angles. In preparation
!
!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved
!treatment of the protein backbone in empirical force fields," Journal
!of the American Chemical Society, 126: 698-699, 2004
!
!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M.  All-atom
!empirical potential for molecular modeling and dynamics Studies of
!proteins.  Journal of Physical Chemistry B, 1998, 102, 3586-3616.
!
* \\\\ CHARMM36 All-Hydrogen Nucleic Acid Parameter File ////
*         Alexander D. MacKerell Jr. and coworkers
*                        April 2011
* All comments to the CHARMM web site: www.charmm.org parameter
*                     set discussion forum
*
!
!2010/2011 additions
! ejd, 2010 RNA update
! adm, 2011 DNA update
!  For DNA update, new atom type required for P of DNA. This required
!  replication of a number of parameters and the creation of new
!  patches, DEOX and DEO5, to convert RNA to DNA, such that previous
!  CHARMM scripts to generate DNA will no longer work.  Note that the
!  atom type change to P3 ONLY applies to the phosphodester linkage in
!  DNA and NOT to terminal phosphates, DMP etc.
!
!
!references
!
!NUCLEIC ACIDS
!
!Hart, K., Foloppe, N., Baker, C.M., Denning, E.J., Nilsson, L. and
!MacKerell Jr., A.D. “Optimization of the CHARMM additive force field
!for DNA: Improved treatment of the BI/BII conformational
!equilibrium,” Journal of Chemical Theory and Computation, 8:348–362,
!2012, http://dx.doi.org/10.1021/ct200723y
!
!Denning, E.J., Priyakumar, U.D., Nilsson, L., and MacKerell Jr., A.D.,
!“Impact of 2’-hydroxyl sampling on the conformational properties of
!RNA: Update of the CHARMM all-atom additive force field for RNA,”
!JCC, In Press, 2011, NIHMSID #272247
!
!Foloppe, N. and MacKerell, Jr., A.D. "All-Atom Empirical Force Field for
!Nucleic Acids: 1) Parameter Optimization Based on Small Molecule and
!Condensed Phase Macromolecular Target Data. JCC, 2000, 21: 86-104.
!
!MacKerell, Jr., A.D. and Banavali, N. "All-Atom Empirical Force Field for
!Nucleic Acids: 2) Application to Molecular Dynamics Simulations of DNA
!and RNA in Solution. JCC, 2000, 21: 105-120.
!
!
*  \\\\\\\ CHARMM36 All-Hydrogen Lipid Parameter File ///////
*  All comments and questions should be submitted to the
*  parameter forum at the CHARMM website: www.charmm.org
*
!
!references
!
!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
!
! PUFA Modifications
!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
!2012 ASAP http://dx.doi.org/10.1021/jp304056p
!
* $Id: par_allxx_sugar.inp,v 1.132 2014/08/19 19:03:21 alex Exp $
*>>>>>>>>>>>> All-hydrogen parameters used in the <<<<<<<<<<<<<<<<
*>>>>> development of the CHARMM carbohydrate  force field<<<<<<<<
*>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<<
*>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<<
*>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<<
*
!
! please reference the following:
!
! pyranose monosaccharides
!Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M.,
!Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for
!hexopyranose monosaccharides," Journal of Computational Chemistry, 29:
!2543-2564, 2008. PMID: 18470966
!
! linear sugars, sugar alcohols, and inositol
!Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive
!All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates
!and Inositol," Journal of Chemical Theory and Computation, 5:
!1315-1327, 2009, DOI: 10.1021/ct9000608.
!
! hexopyranose glycosidic linkages
!Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr.,
!A. D. "Additive Empirical CHARMM Force Field for glycosyl linked
!hexopyranoses," Journal of Chemical Theory and Computation, 5,
!2353-2370, 2009, DOI: 10.1021/ct900242e
!
! furanose monosaccharides
!Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D. 
!"CHARMM Additive All-Atom Force Field for Aldopentofuranose 
! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B. 
! 113:12466-76, 2009, PMID: 19694450
!
! glycosidic linkages involving furanoses
!Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom
!Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses,"
!Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956
!
! carbohydrate derivatives and glycosidic linkages for glycoproteins
!Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.;
!Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D.,
!"CHARMM additive all-atom force field for carbohydrate derivatives and its
!utility in polysaccharide and carbohydrate-protein modeling,"
!Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180
!
!O-glycan linkages
!Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and
!Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked
!Glycopeptides,"
!The Journal of Physical Chemistry B 2011 115 (38), 11215-11229.
!
! Phosphates and sulfates
! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D.,
! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates"
! Journal of Chemical Theory and Computation 2012 8 (2), 759-776.
!
!
! adm:   Alex MacKerell
! sng:   Shannon Greene
! og:    Olgun Guvench
! erh:   Elizabeth Hatcher
! rmv:   Rick Venable
! viv:   Igor Vorobyov
! pram:  E.Prabhu Raman
! sai:   Sairam S. Mallajosyula
! my:    Mingjun Yang
! xxwy:  Wenbo Yu
! par22: par_all22_prot.inp
! par27: par_all27_lipid.prm
! par35: par_all35_ethers.prm
!
!
*>>>>>>>>>>>>>>>>> All-hydrogen parameters <<<<<<<<<<<<<<<<<<<<<<<
*>>>>>>>>>>>>>>>> CHARMM32 ether force field <<<<<<<<<<<<<<<<<<<<<
*>>>>>>>>>>>>>>>>>>>>>> December 2006 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<<
*>>>>>>>>>>>> via the CHARMM forum: www.charmm.org <<<<<<<<<<<<<<<
*
!
!Vorobyov, I., Anisimov, V.M., Greene, S., Venable, R.M., Moser, A.,
!Pastor, R.W., and MacKerell, A.D., Jr. "Additive and Classical Drude
!Polarizable Force Fields for Linear and Cyclic Ethers," Journal of
!Chemical Theory and Computing, 3: 1120-1133, 2007
!
! O-C-C-O torsion modified; HK Lee, RM Venable, RW Pastor August 2007
! 
!Hwankyu Lee, Richard M Venable, Alexander D MacKerell Jr., Richard W Pastor
!Molecular dynamics studies of polyethylene oxide and polyethylene glycol:
!Hydrodynamic radius and shape anisotropy
!Biophysical J., 95: 1590-1599, 2008
!
! ********* V(bond) = Kb(b - b0)**2
*  --------------------------------------------------------------------------  *
*         CGenFF: Parameters for the Charmm General Force Field v. 3.1         *
*                    for Small Molecule Drug Design                            *
*  --------------------------------------------------------------------------  *
*
!
!  --------------------------------------------------------------------------  !
! References: - K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, !
!      J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and               !
!      A. D. Mackerell Jr., J. Comput. Chem. 2010, 31, 671-690.                !
!             - W. Yu, X. He, K. Vanommeslaeghe, A. D. MacKerell Jr.,          !
!      J. Comput. Chem. 2012, 33, 2451-2468.                                   !
!  --------------------------------------------------------------------------  !
!  Notes: - CGenFF is an ongoing project that is updated regularly. Please     !
!             check http://mackerell.umaryland.edu/~kenno/cgenff/download.html !
!             and/or http://mackerell.umaryland.edu/ for updates!              !
!         - As more functional groups will be introduced, small changes in     !
!             existing parameters and/or charges may occur.                    !
!         - Comments in this file may be misleading.                           !
!  --------------------------------------------------------------------------  !
!  Contributors: abar  = Arghya Barman                                         !
!                adm   = Alexander D. MacKerell Jr.                            !
!                alr   = Ashley L. Ringer                                      !
!                cacha = Chayan Acharya                                        !
!                ctsai = Cheng-Chieh Tsai                                      !
!                ed    = Eva Darian                                            !
!                ejd   = Elizabeth J. Denning                                  !
!                erh   = Elizabeth R. Hatcher Frush                            !
!                fylin = Fang-Yu Lin                                           !
!                isg   = Ignacio Soteras Gutiérrez                             !
!                jal   = Justin A. Lemkul                                      !
!                jhs   = JiHyun Shim                                           !
!                kevo  = Kenno VanOmmeslaeghe                                  !
!                kundu = Sibsankar Kundu                                       !
!                lf    = Lei Fang                                              !
!                lsk   = Lakkaraju Sirish Kaushik                              !
!                mcs   = Meagan C. Small                                       !
!                mnoon = Muhammad Noon                                         !
!                my    = Mingjun Yang                                          !
!                oashi = Taiji Oashi                                           !
!                og    = Olgun Guvench                                         !
!                peml  = Pedro Lopes                                           !
!                pram  = E. Prabhu Raman                                       !
!                rima  = Madhurima Jana                                        !
!                rting = Ting Ran                                              !
!                sc    = Sherry (Hua) Chen                                     !
!                sna   = Shanthi Nagarajan                                     !
!                sz    = Shijun Zhong                                          !
!                viv   = Igor Vorobyov                                         !
!                xhe   = Xibing He                                             !
!                xxwy  = Wenbo Yu                                              !
!                yapol = Iakov Polyak                                          !
!                yin   = Daxu Yin                                              !
!                yxu   = You Xu                                                !
!  --------------------------------------------------------------------------  !
!  All comments to ADM jr. via the CHARMM web site: www.charmm.org             !
!                 parameter set discussion forum                               !
!  --------------------------------------------------------------------------  !
!  ORDER OF PREFERENCE FOR SORTING PARAMETERS:                                 !
!         + C < N < O < P < S < HALOGENS (LOW TO HIGH Z) < MISC. (BY Z) < H    !
!         + ATOMS TYPES WITHIN THE SAME ELEMENT ARE SORTED ALPHABETICALLY      !
!  --------------------------------------------------------------------------  !
!  RULES FOR SORTING THE COLUMS ON EACH LINE:                                  !
!         + IN BONDS, THE LOWEST PRIORITY ATOM ALWAYS COMES FIRST              !
!         + FOR ANGLES, IF COLUMN 3 HAS A LOWER PRIORITY THAN COLUMN 1,        !
!           COLUMNS 1 & 3 ARE SWAPPED                                          !
!         + FOR DIHEDRALS, IF COLUMN 3 HAS LOWER PRIORITY THAN COLUMN 2, THE   !
!           ORDER FOR THE ENTIRE DIHEDRAL IS REVERSED                          !
!         + FOR DIHEDRALS, IF COLUMNS 2 & 3 HAVE THE SAME PRIORITY, COLUMS     !
!           1 & 4 ARE CONSIDERED INSTEAD. IF 4 HAS LOWER PRIORITY THAN 1, THE  !
!           ORDER FOR THE ENTIRE DIHEDRAL IS REVERSED                          !
!         + FOR IMPROPERS, NO SORTING IS PERFORMED *AFTER* PARAMETRIZATION,    !
!           BUT THE FOLLOWING RULES APPLY *DURING* PARAMETRIZATION:            !
!               - COLUMN 1 IS ALWAYS THE CENTRAL ATOM                          !
!               - IF 2 OF THE SUBSTITUENTS HAVE IDENTICAL TYPES, THESE SHOULD  !
!                 BE IN COLUMNS 2 & 3 (BUT THEY CANNOT BE MOVED AROUND         !
!                 WITHOUT RE-OPTIMIZING THE PARAMETER)                         !
!               - IF THE SUBSTITUENTS ARE ALL DIFFERENT, COLUMNS 2, 3 & 4      !
!                 SHOULD BE SORTED BY INCREASING PRIORITY. COLUMNS 2 AND 3     !
!                 CAN BE SWAPPED WITHOUT CHANGING THE PARAMETER BUT OTHER      !
!                 PERMUTATIONS MANDATE RE-OPTIMIZATION                         !
!  --------------------------------------------------------------------------  !
!  PRIORITY OF COLUMNS FOR THE PURPOSE OF SORTING THE LINES IN EACH SECTION:   !
!           BONDS     -- 1,2                                                   !
!           ANGLES    -- 2,1,3                                                 !
!           DIHEDRALS -- 2,3,1,4                                               !
!           IMPROPERS -- 1,4,2,3                                               !
!  WHERE 1,2,3,4 INDICATE COLUMN NO, EG. DIHEDRALS ARE FIRST SORTED BY COLUMN  !
!  2, THEN (IF COLUMN 2 IS THE SAME) BY COLUMN 3, THEN BY COLUMN 1 AND THEN 4  !
!  --------------------------------------------------------------------------  !
!
!
* Parameters for water and ions
*
!
!
* NBFix between carboxylate and sodium
*
!
! These NBFixes will only apply if the main files have been read in first!!!
!
* cystein-palmitate parameters
*
!
!
* par_cation.prm for mono-, di-, and trivalent cations
*
!
!ATOMS
!Following lines added from par_all36m_prot.prm
!MASS    31 H      1.00800 ! polar H
!MASS    32 HC     1.00800 ! N-ter H
!MASS    33 HA     1.00800 ! nonpolar H
!MASS    34 HP     1.00800 ! aromatic H
!MASS    35 HB1    1.00800 ! backbone H
!MASS    36 HB2    1.00800 ! aliphatic backbone H, to CT2
!MASS    37 HR1    1.00800 ! his he1, (+) his HG,HD2
!MASS    38 HR2    1.00800 ! (+) his HE1
!MASS    39 HR3    1.00800 ! neutral his HG, HD2
!MASS    40 HS     1.00800 ! thiol hydrogen
!MASS    41 HE1    1.00800 ! for alkene; RHC=CR
!MASS    42 HE2    1.00800 ! for alkene; H2C=CR
!MASS    43 HA1    1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
!MASS    44 HA2    1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
!MASS    45 HA3    1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
!MASS    46 C     12.01100 ! carbonyl C, peptide backbone
!MASS    47 CA    12.01100 ! aromatic C
!MASS    48 CT    12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens, see retinol stream file for parameters
!MASS    49 CT1   12.01100 ! aliphatic sp3 C for CH
!MASS    50 CT2   12.01100 ! aliphatic sp3 C for CH2
!MASS    51 CT2A  12.01100 ! from CT2 (GLU, HSP chi1/chi2 fitting) 05282010, zhu
!MASS    52 CT3   12.01100 ! aliphatic sp3 C for CH3
!MASS    53 CPH1  12.01100 ! his CG and CD2 carbons
!MASS    54 CPH2  12.01100 ! his CE1 carbon
!MASS    55 CPT   12.01100 ! trp C between rings
!MASS    56 CY    12.01100 ! TRP C in pyrrole ring
!MASS    57 CP1   12.01100 ! tetrahedral C (proline CA)
!MASS    58 CP2   12.01100 ! tetrahedral C (proline CB/CG)
!MASS    59 CP3   12.01100 ! tetrahedral C (proline CD)
!MASS    60 CC    12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2
!MASS    61 CD    12.01100 ! carbonyl C, pres aspp,glup,ct1
!MASS    62 CS    12.01100 ! thiolate carbon
!MASS    63 CE1   12.01100 ! for alkene; RHC=CR
!MASS    64 CE2   12.01100 ! for alkene; H2C=CR
!MASS    65 CAI   12.01100 ! aromatic C next to CPT in trp
!MASS    66 N     14.00700 ! proline N
!MASS    67 NR1   14.00700 ! neutral his protonated ring nitrogen
!MASS    68 NR2   14.00700 ! neutral his unprotonated ring nitrogen
!MASS    69 NR3   14.00700 ! charged his ring nitrogen
!MASS    70 NH1   14.00700 ! peptide nitrogen
!MASS    71 NH2   14.00700 ! amide nitrogen
!MASS    72 NH3   14.00700 ! ammonium nitrogen
!MASS    73 NC2   14.00700 ! guanidinium nitrogen
!MASS    74 NY    14.00700 ! TRP N in pyrrole ring
!MASS    75 NP    14.00700 ! Proline ring NH2+ (N-terminal)
!MASS    76 O     15.99900 ! carbonyl oxygen
!MASS    77 OB    15.99900 ! carbonyl oxygen in acetic acid
!MASS    78 OC    15.99900 ! carboxylate oxygen
!MASS    79 OH1   15.99900 ! hydroxyl oxygen
!MASS    80 OS    15.99940 ! ester oxygen
!MASS    81 S     32.06000 ! sulphur
!MASS    82 SM    32.06000 ! sulfur C-S-S-C type
!MASS    83 SS    32.06000 ! thiolate sulfur
!
!
!Following lines added from par_all36_na.prm
!MASS  91  HN1   1.008000 ! Nucleic acid amine proton
!MASS  92  HN2   1.008000 ! Nucleic acid ring nitrogen proton
!MASS  93  HN3   1.008000 ! Nucleic acid aromatic carbon proton
!MASS  94  HN4   1.008000 ! Nucleic acid phosphate hydroxyl proton
!MASS  95  HN5   1.008000 ! Nucleic acid ribose hydroxyl proton
!MASS  96  HN6   1.008000 ! Nucleic acid ribose aliphatic proton
!MASS  97  HN7   1.008000 ! Nucleic acid proton (equivalent to protein HA)
!MASS  98  HN8   1.008000 ! Bound to CN8 in nucleic acids/model compounds
!MASS  99  HN9   1.008000 ! Bound to CN9 in nucleic acids/model compounds
!MASS 100  CN1  12.011000 ! Nucleic acid carbonyl carbon
!MASS 101  CN1T 12.011000 ! Nucleic acid carbonyl carbon (T/U C2)
!MASS 102  CN2  12.011000 ! Nucleic acid aromatic carbon to amide
!MASS 103  CN3  12.011000 ! Nucleic acid aromatic carbon 
!MASS 104  CN3T 12.011000 ! Nucleic acid aromatic carbon, Thy C5
!MASS 105  CN4  12.011000 ! Nucleic acid purine C8 and ADE C2  
!MASS 106  CN5  12.011000 ! Nucleic acid purine C4 and C5
!MASS 107  CN5G 12.011000 ! Nucleic acid guanine C5
!MASS 108  CN7  12.011000 ! Nucleic acid carbon (equivalent to protein CT1)
!MASS 109  CN7B 12.011000 ! Nucleic acid aliphatic carbon for C1'
!MASS 110  CN8  12.011000 ! Nucleic acid carbon (equivalent to protein CT2)
!MASS 111  CN8B 12.011000 ! Nucleic acid carbon (equivalent to protein CT2)
!MASS 112  CN9  12.011000 ! Nucleic acid carbon (equivalent to protein CT3)
!MASS 113  NN1  14.007000 ! Nucleic acid amide nitrogen
!MASS 114  NN2  14.007000 ! Nucleic acid protonated ring nitrogen
!MASS 115  NN2B 14.007000 ! From NN2, for N9 in GUA different from ADE
!MASS 116  NN2U 14.007000 ! Nucleic acid protonated ring nitrogen, ura N3
!MASS 117  NN2G 14.007000 ! Nucleic acid protonated ring nitrogen, gua N1
!MASS 118  NN3  14.007000 ! Nucleic acid unprotonated ring nitrogen 
!MASS 119  NN3A 14.007000 ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3
!MASS 120  NN3G 14.007000 ! Nucleic acid unprotonated ring nitrogen, gua N3
!MASS 121  NN4  14.007000 ! Nucleic acid purine N7
!MASS 122  NN6  14.007000 ! Nucleic acid sp3 amine nitrogen (equiv to protein nh3)
!MASS 123  ON1  15.999400 ! Nucleic acid carbonyl oxygen
!MASS 124  ON1C 15.999400 ! Nucleic acid carbonyl oxygen, cyt O2
!MASS 125  ON2  15.999400 ! Nucleic acid phosphate ester oxygen
!MASS 126  ON3  15.999400 ! Nucleic acid =O in phosphate 
!MASS 127  ON4  15.999400 ! Nucleic acid phosphate hydroxyl oxygen
!MASS 128  ON5  15.999400 ! Nucleic acid ribose hydroxyl oxygen
!MASS 129  ON6  15.999400 ! Nucleic acid deoxyribose ring oxygen
!MASS 130  ON6B 15.999400 ! Nucleic acid ribose ring oxygen
!MASS 131  P    30.974000 ! phosphorus
!MASS 132  P2   30.974000 ! phosphorus, adm, 2011 DNA update
!
!Following lines added from par_all36_lipid.prm
!MASS 136  HL    1.008000 ! polar H (equivalent to protein H)
!MASS 137  HCL   1.008000 ! charged H for PE (equivalent to protein HC)
!MASS 138  HOL   1.008000 ! Nucleic acid phosphate hydroxyl proton
!MASS 139  HAL1  1.008000 ! alphatic proton
!MASS 140  HAL2  1.008000 ! alphatic proton
!MASS 141  HAL3  1.008000 ! alphatic proton
!MASS 142  HEL1  1.008000 ! for alkene; RHC=CR
!MASS 143  HEL2  1.008000 ! for alkene; H2C=CR
!MASS 144  HBL   1.008000 ! POPS SER backbone H
!MASS 145  CL   12.011000 ! carbonyl C (acetic acid/methyl acetate)
!MASS 146  CTL1 12.011000 ! sp3 carbon with 1 H  (-CH1-)
!MASS 147  CTL2 12.011000 ! carbon of methylene group (-CH2-)
!MASS 148  CTL3 12.011000 ! carbon of methyl group (-CH3)
!MASS 149  CTL5 12.011000 ! carbon of methyl group (-CH3) for tetramethylammonium
!MASS 150  CEL1 12.011000 ! for alkene; RHC=CR
!MASS 151  CEL2 12.011000 ! for alkene; H2C=CR
!MASS 152  CCL  12.011000 ! for POPS
!MASS 153  NTL  14.007000 ! ammonium nitrogen
!MASS 154  NH3L 14.007000 ! nitrogen phosphatidylethanolamine
!MASS 155  OBL  15.999400 ! acetic acid carboxyl oxygen (e. to protein OB)
!MASS 156  OCL  15.999400 ! acetate oxygen
!MASS 157  OSL  15.999400 ! ester oxygen
!MASS 158  O2L  15.999400 ! Nucleic acid =O in phosphate or sulfate
!MASS 159  OHL  15.999400 ! Nucleic acid phosphate hydroxyl oxygen
!MASS 160  OSLP 15.999400 ! Phosphate oxygen, to avoid conflict with methylacetate type O
!MASS 161  PL   30.974000 ! phosphorus
!MASS 162  SL   32.060000 ! Sulfate sulfur
!MASS 163  CRL1 12.011000 ! sp3 carbon with 1 H on a ring  (-CH1-) for sterols
!MASS 164  CRL2 12.011000 ! carbon of methylene group on a ring (-CH2-) for sterols
!
!Following lines added from par_all36_carb.prm
! tip3p water
!MASS     1 HCTIP3   1.00800  ! TIP3P water hydrogen
!MASS     2 OCTIP3  15.99940  ! TIP3P water oxygen
!
! C6H12O6 pyranose monosaccharide atom types
!MASS   171 CC301   12.01100 ! aliphatic C, no H's
!MASS   172 CC311   12.01100 ! generic acyclic CH carbon
!MASS   173 CC312   12.01100 ! CH carbon in linear polyols
!MASS   174 CC3161  12.01100 ! C2, C3, C4 CH bound to OH
!MASS   175 CC3162  12.01100 ! C1 (anomeric) CH bound to OH
!MASS   176 CC3163  12.01100 ! C5 CH bound to exocylic CH2OH
!MASS   177 CC321   12.01100 ! generic acyclic CH2 carbon (hexopyranose C6)
!MASS   178 CC322   12.01100 ! CH2 carbon in linear polyols erh
!MASS   179 CC3263  12.01100 ! C5 in xylose
!MASS   180 CC331   12.01100 ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT)
!MASS   181 CC2O1   12.01100 ! sp2 carbon in amides, aldoses
!MASS   182 CC2O2   12.01100 ! sp2 carbon in carboxylates
!MASS   183 CC2O3   12.01100 ! sp2 carbon in acetone, ketoses
!MASS   184 CC2O4   12.01100 ! c22 CD
!MASS   185 HCA1     1.00800 ! aliphatic proton, CH
!MASS   186 HCA2     1.00800 ! aliphatic proton, CH2
!MASS   187 HCA3     1.00800 ! aliphatic proton, CH3
!MASS   188 HCP1     1.00800 ! polar H
!MASS   189 HCR1     1.00800 ! c22 HR1
!MASS   191 OC311   15.99940 ! hydroxyl oxygen
!MASS   192 OC3C61  15.99940 ! ether in six membered ring
!MASS   193 OC301   15.99940 ! generic linear ether
!MASS   194 OC302   15.99940 ! linear ether in 1-1 glycosidic linkage
!MASS   195 OC2D1   15.99940 ! sp2 oxygen in amides, aldoses
!MASS   196 OC2D2   15.99940 ! sp2 oxygen in carboxylates
!MASS   197 OC2D3   15.99940 ! sp2 oxygen in acetone, ketoses
!MASS   198 OC2D4   15.99940 ! par22 O
!MASS   200 NC2D1   14.00700 ! peptide, NMA, IPAA nitrogen (C=NHR)
! model compound atom types
!MASS   201 CC321C  12.01100 ! cyclohexane, thp CH2
!MASS   202 HCA3M    1.00800 ! alcohol aliphatic proton, CH3
!MASS   203 HCP1M    1.00800 ! EGLY hydroxyl H
!MASS   204 OC311M  15.99940 ! MEOH, ETOH, PRO2, EGLY hydroxyl O
!MASS   205 CC321D  12.01100 ! cyclohexane, thp CH2 model for 1-1 linkage
!MASS   206 CC311C  12.01100 ! patch C1 in model compound
!MASS   207 CC311D  12.01100 ! patch C1 in model compound
! THF atom types
!MASS   208 OC3C5M  15.99940 ! thf ring oxygen
!MASS   209 CC322C  12.01100 ! cyclopentane, thf CH2
!MASS   210 HCA2C2   1.00800 ! cyclopentane, thp aliphatic proton, CH2
!MASS   211 CC312C  12.01100 ! tf2m CH1
!MASS   212 HCA1C2   1.00800 ! tf2m aliphatic proton, CH1
! Furanose atom types; erh 10/24/07
!MASS   213 OC3C51  15.99940 ! furan ring oxygen
!MASS   214 CC3152  12.01100 ! furan ring carbon
!MASS   215 CC3153  12.01100 ! furan ring carbon
!MASS   216 CC3251  12.01100 ! furan ring carbon; C2 deoxy
!MASS   217 CC3151  12.01100 ! furan ring carbon
!MASS   218 CC3051  12.01100 ! furan ring carbon; C2 fructose
! pyranose derivatives
!MASS   219 CC3062  12.01100 ! C2 on NE5AC
!MASS   220 CC3261  12.01100 ! C3 on NE5AC
!Added by sai for modelling phosphate
!MASS   221 OC312   15.99940 ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf
!MASS   222 OC30P   15.99940 ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf
!MASS   223 OC2DP   15.99940 ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf
!MASS   224 PC      30.97400 ! phosphorus || PL in top_all27_lipid.rtf
!MASS   225 SC      32.06000 ! Sulfate sulfur
!pram, furanosyl linkages
!MASS   226 CC312D  12.01100 ! from CC322C; THF anomeric carbon
!MASS   227 OC303   15.99940 ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage
!o-acetyl on ABEQ and ARHM, my
!MASS   228 CC2O5   12.01100 ! carbonyl C on acetyl
!Sulfamate nitrogen, xxwy
!MASS   229 NC311   14.00700  !N ! Sulfamate nitrogen, xxwy
!
!Following lines added from par_all35_ethers.prm
!MASS   241 HCA1A      1.00800 ! Alkane H attached to C(sp3)H  (eq. HA1)
!MASS   242 HCA2A      1.00800 ! Alkane H attached to C(sp3)H2 (eq. HA2)
!MASS   243 HCA3A      1.00800 ! Alkane H attached to C(sp3)H3 (eq. HA3)
!MASS   244 HCA25A     1.00800 ! Alkane H attached to C(sp3)H2 in 5-membered ring
!MASS   245 CC30A     12.01100 ! -C(sp3)   Carbon (eq. CT)
!MASS   246 CC31A     12.01100 ! -C(sp3)H  Carbon (eq. CT1)
!MASS   247 CC32A     12.01100 ! -C(sp3)H2 Carbon (eq. CT2)
!MASS   248 CC33A     12.01100 ! -C(sp3)H3 Carbon (eq. CT3)
!MASS   249 CC325A    12.01100 ! -C(sp3)H2 Carbon in 5-membered ring
!MASS   250 CC325B    12.01100 ! -C(sp3)H2 Carbon in THF (tetrahydrofuran)
!MASS   251 CC326A    12.01100 ! -C(sp3)H2 Carbon in THP (tetrahydropyran)
!MASS   252 OC30A     15.99940 ! Ether Oxygen
!MASS   253 OC305A    15.99940 ! Ether Oxygen in THF
!
!Following lines added from par_all36_cgenff.prm
!hydrogens
!MASS   256 HGA1     1.00800  ! alphatic proton, CH
!MASS   257 HGA2     1.00800  ! alphatic proton, CH2
!MASS   258 HGA3     1.00800  ! alphatic proton, CH3
!MASS   259 HGA4     1.00800  ! alkene proton; RHC=
!MASS   260 HGA5     1.00800  ! alkene proton; H2C=CR
!MASS   261 HGA6     1.00800  ! aliphatic H on fluorinated C, monofluoro
!MASS   262 HGA7     1.00800  ! aliphatic H on fluorinated C, difluoro
!MASS   263 HGAAM0   1.00800  ! aliphatic H, NEUTRAL trimethylamine (#)
!MASS   264 HGAAM1   1.00800  ! aliphatic H, NEUTRAL dimethylamine (#)
!MASS   265 HGAAM2   1.00800  ! aliphatic H, NEUTRAL methylamine (#)
!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY
!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens
!MASS   266 HGP1     1.00800  ! polar H
!MASS   267 HGP2     1.00800  ! polar H, +ve charge
!MASS   268 HGP3     1.00800  ! polar H, thiol
!MASS   269 HGP4     1.00800  ! polar H, neutral conjugated -NH2 group (NA bases)
!MASS   270 HGP5     1.00800  ! polar H on quarternary ammonium salt (choline)
!MASS   271 HGPAM1   1.00800  ! polar H, NEUTRAL dimethylamine (#), terminal alkyne H
!MASS   272 HGPAM2   1.00800  ! polar H, NEUTRAL methylamine (#)
!MASS   273 HGPAM3   1.00800  ! polar H, NEUTRAL ammonia (#)
!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY
!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens
!MASS   274 HGR51    1.00800  ! nonpolar H, neutral 5-mem planar ring C, LJ based on benzene
!MASS   275 HGR52    1.00800  ! Aldehyde H, formamide H (RCOH); nonpolar H, neutral 5-mem planar ring C adjacent to heteroatom or + charge
!MASS   276 HGR53    1.00800  ! nonpolar H, +ve charge HIS he1(+1)
!MASS   277 HGR61    1.00800  ! aromatic H
!MASS   278 HGR62    1.00800  ! nonpolar H, neutral 6-mem planar ring C adjacent to heteroatom
!MASS   279 HGR63    1.00800  ! nonpolar H, NAD+ nicotineamide all ring CH hydrogens
!MASS   280 HGR71    1.00800  ! nonpolar H, neutral 7-mem arom ring, AZUL, azulene, kevo
!carbons
!MASS   281 CG1T1   12.01100  ! internal alkyne R-C#C
!MASS   282 CG1T2   12.01100  ! terminal alkyne H-C#C
!MASS   283 CG1N1   12.01100  ! C for cyano group
!MASS   284 CG2D1   12.01100  ! alkene; RHC= ; imine C
!MASS   285 CG2D2   12.01100  ! alkene; H2C=
!MASS   286 CG2D1O  12.01100  ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC1.
!MASS   287 CG2D2O  12.01100  ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC2.
!MASS   288 CG2DC1  12.01100  ! conjugated alkenes, R2C=CR2
!MASS   289 CG2DC2  12.01100  ! conjugated alkenes, R2C=CR2
!MASS   290 CG2DC3  12.01100  ! conjugated alkenes, H2C=
!MASS   291 CG2N1   12.01100  ! conjugated C in guanidine/guanidinium
!MASS   292 CG2N2   12.01100  ! conjugated C in amidinium cation
!MASS   293 CG2O1   12.01100  ! carbonyl C: amides
!MASS   294 CG2O2   12.01100  ! carbonyl C: esters, [neutral] carboxylic acids
!MASS   295 CG2O3   12.01100  ! carbonyl C: [negative] carboxylates
!MASS   296 CG2O4   12.01100  ! carbonyl C: aldehydes
!MASS   297 CG2O5   12.01100  ! carbonyl C: ketones
!MASS   298 CG2O6   12.01100  ! carbonyl C: urea, carbonate
!MASS   299 CG2O7   12.01100  ! CO2 carbon
!MASS   300 CG2R51  12.01100  ! 5-mem ring, his CG, CD2(0), trp
!MASS   301 CG2R52  12.01100  ! 5-mem ring, double bound to N, PYRZ, pyrazole
!MASS   302 CG2R53  12.01100  ! 5-mem ring, double bound to N and adjacent to another heteroatom, purine C8, his CE1 (0,+1), 2PDO, kevo
!MASS   303 CG2R57  12.01100  ! 5-mem ring, bipyrroles
!MASS   304 CG25C1  12.01100  ! same as CG2DC1 but in 5-membered ring with exocyclic double bond
!MASS   305 CG25C2  12.01100  ! same as CG2DC2 but in 5-membered ring with exocyclic double bond
!MASS   306 CG251O  12.01100  ! same as CG2D1O but in 5-membered ring with exocyclic double bond
!MASS   307 CG252O  12.01100  ! same as CG2D2O but in 5-membered ring with exocyclic double bond
!MASS   308 CG2R61  12.01100  ! 6-mem aromatic C
!MASS   309 CG2R62  12.01100  ! 6-mem aromatic C for protonated pyridine (NIC) and rings containing carbonyls (see CG2R63) (NA)
!MASS   310 CG2R63  12.01100  ! 6-mem aromatic amide carbon (NA) (and other 6-mem aromatic carbonyls?)
!MASS   311 CG2R64  12.01100  ! 6-mem aromatic amidine and guanidine carbon (between 2 or 3 Ns and double-bound to one of them), NA, PYRM
!MASS   312 CG2R66  12.01100  ! 6-mem aromatic carbon bound to F
!MASS   313 CG2R67  12.01100  ! 6-mem aromatic carbon of biphenyl
!MASS   314 CG2RC0  12.01100  ! 6/5-mem ring bridging C, guanine C4,C5, trp
!MASS   315 CG2R71  12.01100  ! 7-mem ring arom C, AZUL, azulene, kevo
!MASS   316 CG2RC7  12.01100  ! sp2 ring connection with single bond(!), AZUL, azulene, kevo
!MASS   317 CG301   12.01100  ! aliphatic C, no hydrogens, neopentane
!MASS   318 CG302   12.01100  ! aliphatic C, no hydrogens, trifluoromethyl
!MASS   319 CG311   12.01100  ! aliphatic C with 1 H, CH
!MASS   320 CG312   12.01100  ! aliphatic C with 1 H, difluoromethyl
!MASS   321 CG314   12.01100  ! aliphatic C with 1 H, adjacent to positive N (PROT NTER) (+)
!MASS   322 CG321   12.01100  ! aliphatic C for CH2
!MASS   323 CG322   12.01100  ! aliphatic C for CH2, monofluoromethyl
!MASS   324 CG323   12.01100  ! aliphatic C for CH2, thiolate carbon
!MASS   325 CG324   12.01100  ! aliphatic C for CH2, adjacent to positive N (piperidine) (+)
!MASS   326 CG331   12.01100  ! aliphatic C for methyl group (-CH3)
!MASS   327 CG334   12.01100  ! aliphatic C for methyl group (-CH3), adjacent to positive N (PROT NTER) (+)
!MASS   328 CG3AM0  12.01100  ! aliphatic C for CH3, NEUTRAL trimethylamine methyl carbon (#)
!MASS   329 CG3AM1  12.01100  ! aliphatic C for CH3, NEUTRAL dimethylamine methyl carbon (#)
!MASS   330 CG3AM2  12.01100  ! aliphatic C for CH3, NEUTRAL methylamine methyl carbon (#)
!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY
!on NEUTRAL METHYLAMINE groups, NOT ETHYL, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens
!MASS   331 CG3C31  12.01100  ! cyclopropyl carbon
!MASS   332 CG3C41  12.01100  ! cyclobutyl carbon
!MASS   333 CG3C50  12.01100  ! 5-mem ring aliphatic quaternary C (cholesterol, bile acids)
!MASS   334 CG3C51  12.01100  ! 5-mem ring aliphatic CH  (proline CA, furanoses)
!MASS   335 CG3C52  12.01100  ! 5-mem ring aliphatic CH2 (proline CB/CG/CD, THF, deoxyribose)
!MASS   336 CG3C53  12.01100  ! 5-mem ring aliphatic CH  adjacent to positive N (proline.H+ CA) (+)
!MASS   337 CG3C54  12.01100  ! 5-mem ring aliphatic CH2 adjacent to positive N (proline.H+ CD) (+)
!MASS   338 CG3RC1  12.01100  ! bridgehead in bicyclic systems containing at least one 5-membered or smaller ring
!(+) Includes protonated Shiff base (NG3D5, NG2R52 in 2HPP) but NOT amidinium (NG2R52 in IMIM), guanidinium
!nitrogens
!MASS   339 NG1T1   14.00700  ! N for cyano group
!MASS   340 NG1D1   14.00700  ! terminal N in azides, lsk
!MASS   341 NG2D1   14.00700  ! N for neutral imine/Schiff's base (C=N-R, acyclic amidine, gunaidine)
!MASS   342 NG2S0   14.00700  ! N,N-disubstituted amide, proline N (CO=NRR')
!MASS   343 NG2S1   14.00700  ! peptide nitrogen (CO=NHR)
!MASS   344 NG2S2   14.00700  ! terminal amide nitrogen (CO=NH2)
!MASS   345 NG2S3   14.00700  ! external amine ring nitrogen (planar/aniline), phosphoramidate
!MASS   346 NG2S4   14.00700  ! neutral hydroxamic acid
!MASS   347 NG2O1   14.00700  ! NITB, nitrobenzene
!MASS   348 NG2P1   14.00700  ! N for protonated imine/Schiff's base (C=N(+)H-R, acyclic amidinium, guanidinium)
!MASS   349 NG2R43  14.00700  ! amide in 4-memebered ring (planar), AZDO, lsk
!MASS   350 NG2R50  14.00700  ! double bound neutral 5-mem planar ring, purine N7
!MASS   351 NG2R51  14.00700  ! single bound neutral 5-mem planar (all atom types sp2) ring, his, trp pyrrole (fused)
!MASS   352 NG2R52  14.00700  ! protonated schiff base, amidinium, guanidinium in 5-membered ring, HIS, 2HPP, kevo
!MASS   353 NG2R53  14.00700  ! amide in 5-memebered NON-SP2 ring (slightly pyramidized), 2PDO, kevo
!MASS   354 NG2R57  14.00700  ! 5-mem ring, bipyrroles
!MASS   355 NG2R60  14.00700  ! double bound neutral 6-mem planar ring, pyr1, pyzn
!MASS   356 NG2R61  14.00700  ! single bound neutral 6-mem planar ring imino nitrogen; glycosyl linkage
!MASS   357 NG2R62  14.00700  ! double bound 6-mem planar ring with heteroatoms in o or m, pyrd, pyrm
!MASS   358 NG2R67  14.00700  ! 6-mem planar ring substituted with 6-mem planar ring (N-phenyl pyridinones etc.)
!MASS   359 NG2RC0  14.00700  ! 6/5-mem ring bridging N, indolizine, INDZ, kevo
!MASS   360 NG301   14.00700  ! neutral trimethylamine nitrogen
!MASS   361 NG311   14.00700  ! neutral dimethylamine nitrogen
!MASS   362 NG321   14.00700  ! neutral methylamine nitrogen
!MASS   363 NG331   14.00700  ! neutral ammonia nitrogen
!MASS   364 NG3C51  14.00700  ! secondary sp3 amine in 5-membered ring
!MASS   365 NG3N1   14.00700  ! N in hydrazine, HDZN
!MASS   366 NG3P0   14.00700  ! quarternary N+, choline
!MASS   367 NG3P1   14.00700  ! tertiary NH+ (PIP)
!MASS   368 NG3P2   14.00700  ! secondary NH2+ (proline)
!MASS   369 NG3P3   14.00700  ! primary NH3+, phosphatidylethanolamine
!oxygens
!MASS   370 OG2D1   15.99940  ! carbonyl O: amides, esters, [neutral] carboxylic acids, aldehydes, uera
!MASS   371 OG2D2   15.99940  ! carbonyl O: negative groups: carboxylates, carbonate
!MASS   372 OG2D3   15.99940  ! carbonyl O: ketones
!MASS   373 OG2D4   15.99940  ! 6-mem aromatic carbonyl oxygen (nucleic bases)
!MASS   374 OG2D5   15.99940  ! CO2 oxygen
!MASS   375 OG2N1   15.99940  ! NITB, nitrobenzene
!MASS   376 OG2P1   15.99940  ! =O in phosphate or sulfate
!MASS   377 OG2R50  15.99940  ! FURA, furan
!MASS   378 OG3R60  15.99940  ! O in 6-mem cyclic enol ether (PY01, PY02) or ester
!MASS   379 OG301   15.99940  ! ether -O- !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60???
!MASS   380 OG302   15.99940  ! ester -O-
!MASS   381 OG303   15.99940  ! phosphate/sulfate ester oxygen
!MASS   382 OG304   15.99940  ! linkage oxygen in pyrophosphate/pyrosulphate
!MASS   383 OG311   15.99940  ! hydroxyl oxygen
!MASS   384 OG312   15.99940  ! ionized alcohol oxygen
!MASS   385 OG3C31  15.99940  ! epoxide oxygen, 1EOX, 1BOX, sc
!MASS   386 OG3C51  15.99940  ! 5-mem furanose ring oxygen (ether)
!MASS   387 OG3C61  15.99940  ! DIOX, dioxane, ether in 6-membered ring !SHOULD WE MERGE THIS WITH OG3R60???
!sulphurs
!MASS   388 SG2D1   32.06000  ! thiocarbonyl S
!MASS   389 SG2R50  32.06000  ! THIP, thiophene
!MASS   390 SG311   32.06000  ! sulphur, SH, -S-
!MASS   391 SG301   32.06000  ! sulfur C-S-S-C type
!MASS   392 SG302   32.06000  ! thiolate sulfur (-1)
!MASS   393 SG3O1   32.06000  ! sulfate -1 sulfur
!MASS   394 SG3O2   32.06000  ! neutral sulfone/sulfonamide sulfur
!MASS   395 SG3O3   32.06000  ! neutral sulfoxide sulfur
!halogens
!MASS   396 CLGA1   35.45300  ! CLET, DCLE, chloroethane, 1,1-dichloroethane
!MASS   397 CLGA3   35.45300  ! TCLE, 1,1,1-trichloroethane
!MASS   398 CLGR1   35.45300  ! CHLB, chlorobenzene
!MASS   399 BRGA1   79.90400  ! BRET, bromoethane
!MASS   400 BRGA2   79.90400  ! DBRE, 1,1-dibromoethane
!MASS   401 BRGA3   79.90400  ! TBRE, 1,1,1-dibromoethane
!MASS   402 BRGR1   79.90400  ! BROB, bromobenzene
!MASS   403 IGR1   126.90447  ! IODB, iodobenzene
!MASS   404 FGA1    18.99800  ! aliphatic fluorine, monofluoro
!MASS   405 FGA2    18.99800  ! aliphatic fluorine, difluoro
!MASS   406 FGA3    18.99800  ! aliphatic fluorine, trifluoro
!MASS   407 FGP1    18.99800  ! anionic F, for ALF4 AlF4-
!MASS   408 FGR1    18.99800  ! aromatic flourine
!miscellaneous
!MASS   409 PG0     30.97380  ! neutral phosphate
!MASS   410 PG1     30.97380  ! phosphate -1
!MASS   411 PG2     30.97380  ! phosphate -2
!MASS   412 ALG1    26.98154  ! Aluminum, for ALF4, AlF4-
!MASS   414 HGTIP3   1.00800  ! polar H, TIPS3P WATER HYDROGEN
!MASS   415 OGTIP3  15.99940  ! TIPS3P WATER OXYGEN
!MASS   416 DUM      0.00000  ! dummy atom
!MASS   417 HE       4.00260  ! helium
!MASS   418 NE      20.17970  ! neon
!
!Following lines added from toppar_water_ions_1.inp
!MASS  -1  HT         1.00800 ! TIPS3P WATER HYDROGEN
!MASS  -1  HX         1.00800 ! hydroxide hydrogen
!MASS  -1  OT        15.99940 ! TIPS3P WATER OXYGEN
!MASS  -1  OX        15.99940 ! hydroxide oxygen
!MASS  -1  LIT        6.94100 ! Lithium ion
!MASS  -1  SOD       22.98977 ! Sodium Ion
!MASS  -1  MG        24.30500 ! Magnesium Ion
!MASS  -1  POT       39.09830 ! Potassium Ion
!MASS  -1  CAL       40.08000 ! Calcium Ion
!MASS  -1  RUB       85.46780 ! Rubidium Ion
!MASS  -1  CES      132.90545 ! Cesium Ion
!MASS  -1  BAR      137.32700 ! Barium Ion
!MASS  -1  ZN        65.37000 ! zinc (II) cation
!MASS  -1  CAD      112.41100 ! cadmium (II) cation
!MASS  -1  CLA       35.45000 ! Chloride Ion
!
!Following lines added from par_all36_prot_arg0.prm
!MASS   501 HRA3     1.00800  ! alphatic proton, CH3
!MASS   502 HRP2     1.00800  ! polar H, +ve charge
!MASS   503 HRM1     1.00800  ! polar H, dimethylamine
!MASS   504 HRM2     1.00800  ! polar H, methylamine
!MASS   505 CRN1    12.01100  ! conjugated C in Arg/guanidinium
!MASS   506 CR33    12.01100  ! aliphatic C for methyl group (-CH3)
!MASS   507 NRC4    14.00700  ! N for deprotonated Schiff's base
!MASS   508 NRN1    14.00700  ! dimethylamine nitrogen
!MASS   509 NRN2    14.00700  ! methylamine nitrogen
!
!Following lines added from par_ions_won.prm
!MASS 301 Li1p   6.940  ! Lithium
!MASS 302 Na1p  22.990  ! Sodium
!MASS 303 K1p   39.098  ! Potassium
!MASS 304 Rb1p  85.468  ! Rubidium
!MASS 305 Cs1p 132.91   ! Cesium
!MASS 306 Cu1p  63.546  ! Copper
!MASS 307 Ag1p 107.87   ! Silver
!MASS 308 Au1p 196.97   ! Gold
!MASS 309 Ti1p  47.867  ! Titanium
!MASS 321 Be2p   9.0122 ! Beryllium
!MASS 322 Mg2p  24.305  ! Magnesium
!MASS 323 Ca2p  40.078  ! Calcium
!MASS 324 Sr2p  87.62   ! Strontium
!MASS 325 Ba2p 137.33   ! Barium
!MASS 326 Ra2p 226.03   ! Radium
!MASS 327 V2p   50.942  ! Vanadium
!MASS 328 Cr2p  51.996  ! Chromium
!MASS 329 Mn2p  54.938  ! Manganese
!MASS 330 Fe2p  55.854  ! Iron
!MASS 331 Co2p  58.933  ! Cobalt
!MASS 332 Ni2p  58.693  ! Nickel
!MASS 333 Cu2p  63.546  ! Copper
!MASS 334 Zn2p  65.38   ! Zinc
!MASS 335 Pd2p 106.42   ! Palladium
!MASS 336 Ag2p 107.87   ! Silver
!MASS 337 Cd2p 112.41   ! Cadmium
!MASS 338 Sn2p 118.71   ! Tin
!MASS 339 Pt2p 195.08   ! Platinum
!MASS 340 Hg2p 200.59   ! Mercury
!MASS 341 Pb2p 207.20   ! Lead
!MASS 342 Sm2p 150.36   ! Samarium
!MASS 343 Eu2p 151.96   ! Europium
!MASS 344 Yb2p 173.05   ! Ytterbium
!MASS 351 Al3p 26.982   ! Aluminum
!MASS 352 Sc3p 44.956   ! Scandium
!MASS 353 Y3p  88.906   ! Yttrium
!MASS 354 La3p 138.91   ! Lanthanum
!MASS 355 Ce3p 140.12   ! Cerium
!MASS 356 Pr3p 140.91   ! Praseodynium
!MASS 357 Nd3p 144.24   ! Neodynium
!MASS 358 Pm3p 144.91   ! Promethium
!MASS 359 Sm3p 150.36   ! Samarium
!MASS 360 Eu3p 151.96   ! Europium
!MASS 361 Gd3p 157.25   ! Gadolinium
!MASS 362 Tb3p 158.93   ! Terbium
!MASS 363 Dy3p 162.50   ! Dysprosium
!MASS 364 Ho3p 164.93   ! Holmium
!MASS 365 Er3p 167.28   ! Erbium
!MASS 366 Tm3p 168.93   ! Thulium
!MASS 367 Yb3p 173.05   ! Ytterbium
!MASS 368 Lu3p 174.97   ! Lutetium
!MASS 369 U3p  238.03   ! Uranium
!MASS 370 Pu3p 244.06   ! Plutonium
!MASS 371 Ti3p  47.867  ! Titanium
!MASS 372 V3p   50.942  ! Vanadium
!MASS 373 Cr3p  51.996  ! Chromium
!MASS 374 Mn3p  54.938  ! Manganese
!MASS 375 Fe3p  55.854  ! Iron
!MASS 376 Co3p  58.933  ! Cobalt
!MASS 377 Ga3p  69.723  ! Gallium
!MASS 378 Rh3p 102.91   ! Rhodium
!MASS 379 In3p 114.82   ! Indium
!MASS 380 Au3p 196.97   ! Gold
!MASS 381 Tl3p 204.38   ! Thallium
!MASS 382 Bi3p 208.98   ! Bismuth
!
!standard C36 additive truncation
BONDS
!Following lines added from par_all36m_prot.prm
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
!
NH2  CT1   240.000     1.4550 ! From LSN NH2-CT2
!
!Indole/Tryptophan
CA   CAI   305.000     1.3750 ! from CA CA
CAI  CAI   305.000     1.3750 ! atm, methylindole, fit CCDSS
CPT  CA    300.000     1.3600 ! atm, methylindole, fit CCDSS
CPT  CAI   300.000     1.3600 ! atm, methylindole, fit CCDSS
CPT  CPT   360.000     1.3850 ! atm, methylindole, fit CCDSS
CY   CA    350.000     1.3650 ! trj, adm jr., 5/08/91, indole CCDB structure search
CY   CAI   350.000     1.3650 ! from CY CA
CY   CPT   350.000     1.4300 ! atm, methylindole, fit CDS data
CY   CT3   375.000     1.4920 ! atm, methylindole, fit CDS data
CY   CT2   375.000     1.4920 ! atm, methylindole, fit CDS data
HP   CAI   340.000     1.0800 ! from HP CA
HP   CY    350.000     1.0800 ! trp, adm jr., 12/30/91
NY   CA    270.000     1.3700 ! trp, adm jr., 12/30/91
NY   CPT   270.000     1.3700 ! atm, methylindole, from CCDS 1/17/04
NY   H     537.500     0.9760 ! atm, methylindole, 1/17/04
CA   CA    305.000     1.3750 ! ALLOW   ARO
                ! benzene, JES 8/25/89
CE1  CE1   440.000     1.3400   ! 
		! for butene; from propene, yin/adm jr., 12/95
CE1  CE2   500.000     1.3420   ! 
		! for propene, yin/adm jr., 12/95
CE1  CT2   365.000     1.5020   ! 
		! for butene; from propene, yin/adm jr., 12/95
CE1  CT3   383.000     1.5040   ! 
		! for butene, yin/adm jr., 12/95
CE2  CE2   510.000     1.3300   ! 
		! for ethene, yin/adm jr., 12/95
CP1  C     250.000     1.4900 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP1  CC    250.000     1.4900 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP1  CD    200.000     1.4900 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP1   222.500     1.5270 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP2   222.500     1.5370 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  CP2   222.500     1.5370 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CPH1 CPH1  410.000     1.3600 ! ALLOW ARO
                ! histidine, adm jr., 6/27/90
CT1  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
CT1  CC    200.000     1.5220 ! ALLOW   POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT1  CD    200.000     1.5220 ! ALLOW   POL
                ! adm jr. 5/02/91, acetic acid pure solvent
CT1  CT1   222.500     1.5000 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT2  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
CT2  CA    230.000     1.4900 ! ALLOW   ALI ARO
                ! phe,tyr, JES 8/25/89
CT2  CC    200.000     1.5220 ! ALLOW   POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT2  CD    200.000     1.5220 ! ALLOW   POL
                ! adm jr. 5/02/91, acetic acid pure solvent
CT2  CPH1  229.630     1.5000 ! ALLOW ARO
                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
CT2  CT1   222.500     1.5380 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT2  CT2   222.500     1.5300 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
CT3  CA    230.000     1.4900 ! ALLOW   ALI ARO
                ! toluene, adm jr. 3/7/92
CT3  CC    200.000     1.5220 ! ALLOW   POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT3  CD    200.000     1.5220 ! ALLOW   POL
                ! adm jr. 5/02/91, acetic acid pure solvent
CT3  CPH1  229.630     1.5000 ! ALLOW ARO
                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
CT3  CS    190.000     1.5310 ! ALLOW   SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
CT3  CT1   222.500     1.5380 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  CT2   222.500     1.5280 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  CT3   222.500     1.5300 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
H    CD    330.000     1.1100 ! ALLOW   PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
HA1  CC    317.130     1.1000 ! ALLOW POL
                ! adm jr., 5/13/91, formamide geometry and vibrations
HA2  CP2   309.000     1.1110 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP3   309.000     1.1110 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CS    300.000     1.1110 ! ALLOW   SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA3  CS    300.000     1.1110 ! ALLOW   SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA1  CT1   309.000     1.1110 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA2  CT2   309.000     1.1110 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA3  CT3   322.000     1.1110 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
!HA   CY    330.000     1.0800 ! ALLOW   ARO
                ! JWK 05/14/91 new r0 from indole
HE1  CE1   360.500     1.1000   ! 
		! for propene, yin/adm jr., 12/95
HE2  CE2   365.000     1.1000   ! 
		! for ethene, yin/adm jr., 12/95
HB1  CP1   330.000     1.0800 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CT1   330.000     1.0800 ! ALLOW   PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB2  CT2   330.000     1.0800 ! ALLOW   PEP
                ! Alanine Dipeptide ab initio calc's (LK)
!HB3  CT3   330.000     1.0800 ! ALLOW   PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HP   CA    340.000     1.0800 ! ALLOW   ARO
                ! phe,tyr JES 8/25/89
HR1  CPH1  375.000     1.0830 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH2  340.000     1.0900 ! ALLOW ARO
                ! his, adm jr., 6/28/29
HR2  CPH2  333.000     1.0700 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR3  CPH1  365.000     1.0830 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
N    C     260.000     1.3000 ! ALLOW PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP1   320.000     1.4340 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP3   320.000     1.4550 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NC2  C     450.000     1.3650 ! ALLOW   PEP POL ARO
                ! mp2/6-311g** mgua vib. data, adm jr., 1/04
NC2  CT2   390.000     1.4900 ! ALLOW   ALI POL
                ! mp2/6-311g** mgua vib. data, adm jr., 1/04
NC2  CT3   390.000     1.4900 ! ALLOW   ALI POL
                ! mp2/6-311g** mgua vib. data, adm jr., 1/04
NC2  HC    455.000     1.0000 ! ALLOW   POL
                ! 405.0->455.0 GUANIDINIUM (KK)
NH1  C     370.000     1.3450 ! ALLOW   PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT1   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
                ! NMA Gas & Liquid Phase IR Spectra (LK)
NH1  CT2   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
                ! NMA Gas & Liquid Phase IR Spectra (LK)
NH1  CT3   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
                ! NMA Gas & Liquid Phase IR Spectra (LK)
NH1  H     440.000     0.9970 ! ALLOW   PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  HC    405.000     0.9800 ! ALLOW   PEP POL ARO
                ! (DS)
NH2  CC    430.000     1.3600 ! ALLOW   PEP POL ARO
                ! adm jr. 4/10/91, acetamide
NH2  CT2   240.000     1.4550
                ! from NH2  CT3, neutral glycine, adm jr.
NH2  CT3   240.000     1.4550 ! ALLOW   POL
                ! methylamine geom/freq, adm jr., 6/2/92
NH2  H     480.000     1.0000 ! ALLOW   POL
                ! adm jr. 8/13/90 acetamide geometry and vibrations
NH2  HC    460.000     1.0000 ! ALLOW   POL
                ! methylamine geom/freq, adm jr., 6/2/92
NH3  CT1   200.000     1.4800 ! ALLOW   ALI POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
NH3  CT2   200.000     1.4800 ! ALLOW   ALI POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
NH3  CT3   200.000     1.4800 ! ALLOW   ALI POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
NH3  HC    403.000     1.0400 ! ALLOW   POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
NP   CP1   320.000     1.4850 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP3   320.000     1.5020 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   HC    460.000     1.0060 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NR1  CPH1  400.000     1.3800 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR1  CPH2  400.000     1.3600 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR1  H     466.000     1.0000 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR2  CPH1  400.000     1.3800 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR2  CPH2  400.000     1.3200 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR3  CPH1  380.000     1.3700 ! ALLOW ARO
                ! his, adm jr., 6/28/90
NR3  CPH2  380.000     1.3200 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  H     453.000     1.0000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
O    C     620.000     1.2300 ! ALLOW   PEP POL ARO
                ! Peptide geometry, condensed phase (LK)
O    CC    650.000     1.2300 ! ALLOW   PEP POL ARO
                ! adm jr. 4/10/91, acetamide
OB   CC    750.000     1.2200 ! ALLOW   PEP POL ARO
                ! adm jr., 10/17/90, acetic acid vibrations and geom.
OB   CD    750.000     1.2200 ! ALLOW   PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
OC   CA    525.000     1.2600 ! ALLOW   PEP POL ARO ION
                ! adm jr. 8/27/91, phenoxide
OC   CC    525.000     1.2600 ! ALLOW   PEP POL ARO ION
                ! adm jr. 7/23/91, acetic acid
OC   CT2   450.000     1.3300 ! ALLOW   ALC
                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
OC   CT3   450.000     1.3300 ! ALLOW   ALC
                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
OH1  CA    334.300     1.4110 ! ALLOW   ARO ALC
                ! MeOH, EMB 10/10/89,
OH1  CD    230.000     1.4000 ! ALLOW   PEP POL ARO ALC
                ! adm jr. 5/02/91, acetic acid pure solvent
OH1  CT1   428.000     1.4200 ! ALLOW   ALI ALC ARO
                ! methanol vib fit EMB 11/21/89
OH1  CT2   428.000     1.4200 ! ALLOW   ALI ALC ARO
                ! methanol vib fit EMB 11/21/89
OH1  CT3   428.000     1.4200 ! ALLOW   ALI ALC ARO
                ! methanol vib fit EMB 11/21/89
OH1  H     545.000     0.9600 ! ALLOW   ALC ARO
                ! EMB 11/21/89 methanol vib fit
OS   CD    150.000     1.3340 ! ALLOW POL PEP
                ! adm jr. 5/02/91, acetic acid pure solvent
OS   CT3   340.000     1.4300 ! ALLOW POL PEP
                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
S    CT2   198.000     1.8180 ! ALLOW   ALI SUL ION
                ! fitted to C-S s   9/26/92 (FL)
S    CT3   240.000     1.8160 ! ALLOW   ALI SUL ION
                ! fitted to C-S s   9/26/92 (FL)
S    HS    275.000     1.3250 ! ALLOW   SUL ION
                ! methanethiol pure solvent, adm jr., 6/22/92
SM   CT2   214.000     1.8160 ! ALLOW   SUL ION
                ! improved CSSC surface in DMDS  5/15/92 (FL)
SM   CT3   214.000     1.8160 ! ALLOW   SUL ION
                ! improved CSSC surface in DMDS  5/15/92 (FL)
SM   SM    173.000     2.0290 ! ALLOW   SUL ION
                ! improved CSSC surface in DMDS  5/15/92 (FL)
SS   CS    205.000     1.8360 ! ALLOW   SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HR1  CD    330.000     1.1100 ! acetaldehyde, benzaldehyde, 3ALP
O    CD    720.000     1.2050 ! acetaldehyde, benzaldehyde, 3ALP. from stream/toppar_all27_na_bkb_modifications.str
CT2A CT1   222.500     1.5380 ! from CT2  CT1, Zhu
CT2  CT2A  222.500     1.5300 ! from CT2  CT2, Zhu
CT2A HA2   309.000     1.1110 ! from HA2  CT2, Zhu
CT2A CPH1  229.630     1.5000 ! from CT2  CPH1, Zhu
!ASP, CT2->CT2A
CT2A CC    200.000     1.5220 ! from CT2  CC, jshim
! RESI CYSM and PRES CYSD
CT1  CS    190.000     1.5380 ! from CT3 CS but lengthened; compare CT3 CT2 with CT2 CT1; kevo

!Following lines added from par_all36_na.prm
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
!
!2-(aminobutyl)-1,3-propandiol terms
CN8  NN6    200.000     1.480   ! methylammonium
NN6  HN1    403.000     1.040   ! methylammonium
!abasic deoxynucleoside
ON6  CN8B   260.0       1.420   ! susil
CN8  CN8B   222.50      1.528   ! Alkanes, sacred
! 
CN1  CN3    302.0       1.409   !U, adm jr. 11/97
CN1  CN3T   302.0       1.403   !T, adm jr. 11/97
CN1  CN5G   302.0       1.360   !G, adm jr. 11/97
CN1  NN2    380.0       1.367   !C, adm jr. 11/97
CN1T NN2B   302.0       1.348   !U,T adm jr. 11/97
CN1  NN2G   340.0       1.396   !G, adm jr. 11/97
CN1  NN2U   340.0       1.389   !U,T adm jr. 11/97
CN1T NN2U   340.0       1.383   !U,T adm jr. 11/97
CN1  NN3    350.0       1.335   !C, adm jr. 11/97
CN1T ON1    860.0       1.230   !nad/ppi, jjp1/adm jr. 7/95
CN1  ON1    660.0       1.234   !U,A,G par_a4 adm jr. 10/2/91
CN1  ON1C   620.0       1.245   !C, adm jr. 10/2/91
CN2  CN3    320.0       1.406   !C, adm jr. 11/97
CN2  CN5    360.0       1.358   !A, adm jr. 11/97
CN2  NN1    360.0       1.366   !C,A,G JWK, adm jr. 10/2/91
CN2  NN2G   400.0       1.392   !G  
CN2  NN3    450.0       1.343   !C  
CN2  NN3A   400.0       1.342   !A, adm jr. 11/97
CN2  NN3G   320.0       1.326   !G, adm jr. 11/97
CN3  CN3    500.0       1.326   !C,U adm jr. 11/97
CN3  CN3T   560.0       1.320   !T, adm jr. 11/97
CN3T CN9    230.0       1.478   !T, adm jr. 11/97
CN3  HN3    350.0       1.09    !C,U, JWK
CN3T HN3    350.0       1.09    !T, JWK
CN3  NN2    302.0       1.343   !C, adm jr. 11/97
CN3  NN2B   320.0       1.343   !U,T adm jr. 11/97
CN4  HN3    380.0       1.09    !G,A, JWK par_a7 9/30/91
CN4  NN2    320.0       1.374   !A, adm jr. 11/97
CN4  NN2B   300.0       1.378   !G, adm jr. 11/97
CN4  NN3A   420.0       1.322   !A, adm jr. 11/97
CN4  NN4    400.0       1.305   !G,A, adm jr. 11/97
CN5  CN5    310.0       1.361   !A, adm jr. 11/97
CN5  CN5G   320.0       1.350   !G, adm jr. 11/97
CN5  NN2    300.0       1.375   !A, adm jr. 11/97
CN5  NN2B   302.0       1.375   !G, adm jr. 11/97
CN5  NN3A   350.0       1.312   !A, JWK par_a8 9/30/91
CN5  NN3G   350.0       1.315   !G, adm jr. 11/97
CN5  NN4    310.0       1.355   !A, adm jr. 11/97
CN5G NN4    310.0       1.365   !G, adm jr. 11/97
CN8  CN8    222.50      1.528   !Alkanes, sacred
CN8  CN9    222.50      1.528   !Alkanes, sacred
CN8  NN2    400.0       1.460   !9-E-GUA, ADM JR.
CN8  ON5    428.0       1.42    !RIBOSE, MeOH
CN9  HN9    322.0       1.111   !alkanes
CN9  ON2    340.0       1.43    !DMP, ADM Jr.
HN1  NN1    488.0       1.00    !A,C,G, JWK, adm jr. 7/24/91
HN2  NN2    474.0       1.01    !C,U, JWK
HN2  NN2B   474.0       1.01    !G, adm jr. 11/97
HN2  NN2G   471.0       1.01    !G, JWK, par_a12 9/30/91
HN2  NN2U   474.0       1.01    !U, JWK, adm jr. 7/24/91
HN4  ON4    545.0       0.960   !MP_1, ADM Jr.
ON2  P      270.0       1.60    !DMP, ADM Jr. 
ON2  P2     270.0       1.60    !DMP, ADM Jr., adm, 2011 DNA update
ON3  P      580.0       1.48    !DMP, ADM Jr.
ON3  P2     580.0       1.48    !DMP, ADM Jr., adm, 2011 DNA update
ON4  P      237.0       1.58    !MP_1, ADM Jr.
ON4  P2     237.0       1.58    !MP_1, ADM Jr., adm, 2011 DNA update
!NN5  HN1    460.0       1.01    !sugar model, adm jr.
!@@@@@@@@@ Begining of endocyclic bonds for deoxy-ribose @@@@@@@@@
CN7B ON6    260.0       1.420   ! From exp  
CN7B CN8    200.0       1.518   ! From exp 
CN7  ON6    240.0       1.446   ! Fom exp.
CN7  CN7    222.5       1.529  	! From exp 
CN7  CN8    222.5       1.516  	! From exp. 
CN7  CN9    222.5       1.516  	! for 5MET, From alkanes
CN7  HN7    309.0       1.111   !Alkanes, sacred
CN8  HN8    309.0       1.111   !Alkanes, sacred
CN7B HN7    309.0       1.111   ! From CN8  HN7 (NF)
!@@@@@@@@@ End of endocyclic bonds for deoxy-ribose @@@@@@@@@
!@@@@@@@@@ Begining of endocyclic bonds for ribose @@@@@@@@@
CN7B ON6B   260.0       1.420   ! From CN7B ON6
CN7  ON6B   240.0       1.480   ! From CN7  ON6
CN7B CN7B   200.0       1.450   ! 
CN7  CN7B   222.5       1.460   ! Specific to RNA 
!@@@@@@@@@ End of endocyclic bonds for ribose @@@@@@@@@

!@@@@@@@@@ Begining of exocyclic bonds for deoxy-ribose @@@@@@@@@
CN7  CN8B   222.5       1.512   ! From exp. 
CN8B ON2    320.0       1.44    ! From exp
!CN8B ON5    250.0       1.44    ! From CN8B ON2
CN8B ON5    428.0       1.42    !From CN8 ON2, adm jr., 8/30/98
CN7  ON2    310.0       1.433   ! From exp
CN7B ON2    310.0       1.433   ! From exp, for NADPH and bkbmod
!CN7  ON5    250.0       1.420   ! ALLOW   ALI ALC ARO
CN7  ON5    428.0       1.42    !From CN8 ON2, adm jr., 8/30/98
! C1'-N9 (purines)/C1'-N1 (pyrimidines)
CN9  NN2    400.0       1.456   !9-M-A/C, adm jr.
CN8  NN2B   400.0       1.458   !9-M-G/T/U, adm jr.
CN9  NN2B   400.0       1.458   !9-M-G/T/U, adm jr.
CN7B NN2    220.0       1.456   !A/C
CN7B NN2B   220.0       1.458   !G/T/U
! C5'-H in model compounds and DNA
CN8B  HN8    309.0       1.111  !Alkanes, sacred
ON5   HN5    545.0       0.960  !RIBOSE, MeOH
!@@@@@@@@@ End of exocyclic bonds for deoxy-ribose @@@@@@@@@

!@@@@@@@@@ Begining of exocyclic bonds for ribose @@@@@@@@@
!CN7B ON5    250.0       1.400   ! From CN7  ON5
CN7B ON5    428.0       1.400   ! check adm jr., 
!FC should be 428.000 based on Meoh
!@@@@@@@@@ End of exocyclic bonds for ribose @@@@@@@@@

!@@@@@@@@@ Begining of bonds for nucleotide analogue @@@@@@@@@
CN8  ON2    340.0       1.44    !
!@@@@@@@@@ End of bonds for nucleotide analogue @@@@@@@@@

!Following lines added from par_all36_lipid.prm
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
!
CTL3  CL    200.0       1.522   ! methyl acetate
CTL2  CL    200.0       1.522   ! methyl acetate
CTL1  CL    200.0       1.522   ! methyl acetate
CTL1  CCL   200.0       1.522   ! for POPS
OBL   CL    750.0       1.220   ! methyl acetate
OCL   CL    525.0       1.260   ! acetate, protein
OCL   CCL   525.0       1.260   ! for POPS
OSL   CL    150.0       1.334   ! methyl acetate
OSLP  CL    150.0       1.334   ! methyl acetate
OHL   CL    230.0       1.40    ! methyl acetate
HOL   OHL   545.0       0.960   ! acetic acid
CTL1  HAL1  309.00      1.111   ! alkanes, 3/92
CTL1  HBL   330.00      1.080   ! for POPS
CTL2  HAL2  309.00      1.111   ! alkanes, 4/98
CTL3  HAL3  322.00      1.111   ! alkanes, 4/98
CTL3  OSL   340.0       1.43    ! phosphate
CTL2  OSL   340.0       1.43    ! phosphate
CTL1  OSL   340.0       1.43    ! phosphate
CTL3  OSLP  340.0       1.43    !
CTL2  OSLP  340.0       1.43    !
CTL1  OSLP  340.0       1.43    !
OSL   PL    270.0       1.60    ! phosphate
OSLP  PL    270.0       1.60    !
O2L   PL    580.0       1.48    ! phosphate
OHL   PL    237.0       1.59    ! phosphate
NH3L  HCL   410.0       1.04    ! ethanolamine
NH3L  CTL1  200.0       1.48    ! for POPS
NH3L  CTL2  261.0       1.51    ! ethanolamine
NTL   CTL2  215.00      1.51    ! tetramethylammonium
NTL   CTL5  215.00      1.51    ! tetramethylammonium
CTL5  HL    300.00      1.08    ! tetramethylammonium
CTL2  HL    300.00      1.08    ! tetramethylammonium
CTL1  CTL1  222.500     1.500   ! alkanes, 3/92
CTL1  CTL2  222.500     1.538   ! alkanes, 3/92
CTL1  CTL3  222.500     1.538   ! alkanes, 3/92
CTL2  CTL2  222.500     1.530   ! alkanes, 3/92
CTL2  CTL3  222.500     1.528   ! alkanes, 3/92
CTL3  CTL3  222.500     1.530   ! alkanes, 3/92
OHL   CTL1  428.0       1.420   !  glycerol
OHL   CTL2  428.0       1.420   !  glycerol
OHL   CTL3  428.0       1.420   !  glycerol
SL    O2L   540.0       1.448   ! methylsulfate
SL    OSL   250.0       1.575   ! methylsulfate
CEL2  CEL2  510.000     1.330   ! ethene yin,adm jr., 12/95
HEL2  CEL2  365.000     1.100   ! propene; from ethene, yin,adm jr., 12/95
CEL1  CTL3  383.000     1.504   ! butene, yin,adm jr., 12/95
CEL1  CEL2  500.000     1.342   ! propene, yin,adm jr., 12/95
HEL1  CEL1  360.500     1.100   ! propene, yin,adm jr., 12/95
CEL1  CTL2  365.000     1.502   ! butene; from propene, yin,adm jr., 12/95
CEL1  CEL1  440.000     1.340   ! butene, yin,adm jr., 12/95

!Following lines added from par_all36_carb.prm
!V(bond) = Kb(b - b0)**2
!Kb: kcal/mole/A**2
!b0: A
!
! atom types     Kb      b0
!
! aldose, ketose, new!!!!! adm, 11/08
OC2D3   CC2O3    700.00  1.215   ! ketone MP2/6-31g*, CSD geometry
CC2O3   CC331    330.00  1.500   ! ketone MP2/6-31g*, CSD geometry
CC2O3   CC312    330.00  1.500   ! ketone
CC2O3   CC322    330.00  1.500   ! ketone
OC2D4   CC2O4    700.00  1.215   ! acetaldehyde, adm
HCR1    CC2O4    330.00  1.110   ! acetaldehyde, adm
CC2O4   CC331    250.00  1.500   ! acetaldehyde, adm
CC2O4   CC312    250.00  1.500   ! acetaldehyde, adm
! monosaccharide CC
CC311   CC311    222.50  1.500   ! par22 CT1 CT1
CC312   CC312    222.50  1.485   ! adm 11/08, glycerol
CC3161  CC3163   222.50  1.500   ! par22 CT1 CT1
CC3161  CC3263   222.50  1.500   ! CC3161 CC3163 og xtal xylose
CC312   CC322    222.50  1.485   ! adm 11/08, glycerol
CC301   CC331    222.50  1.538   ! genff CG301 CG331
CC311   CC321    222.50  1.538   ! par22 CT2 CT1
CC311   CC331    222.50  1.538   ! par22 CT3 CT1
CC331   CC3163   222.50  1.538   ! par22 CT3 CT1 og xtal alfuco
CC3161  CC3161   222.50  1.480   ! sng qm and crystal analysis
CC3261  CC3161   222.50  1.480   ! from CC3161 CC3161
CC3161  CC3162   222.50  1.480   ! sng qm and crystal analysis
CC3261  CC3062   222.50  1.515   ! og xtal kemyac
CC321   CC3163   222.50  1.490   ! sng qm and crystal analysis
CC312   CC3163   222.50  1.490   ! from CC321  CC3163
CC301   CC2O2    200.00  1.522   ! par22 CT1 CC
CC311   CC2O2    200.00  1.522   ! par22 CT1 CC
CC3163  CC2O2    200.00  1.480   ! og xtal
CC3062  CC2O2    200.00  1.480   ! og xtal
CC2O1   CC331    250.00  1.520   ! og ipaa and xtal acglua11 agalam10 nacman10
! model compound CC
CC321   CC331    222.50  1.528   ! par22 CT3 CT2
CC321   CC321    222.50  1.530   ! par22 CT2 CT2
CC321C  CC321C   222.50  1.530   ! par22 CT2 CT2
CC321C  CC321D   222.50  1.530   ! par22 CT2 CT2
CC321C  CC311C   222.50  1.538   ! par22 CT2 CT1
CC321   CC311C   222.50  1.490   ! from CC321 CC3163
CC321C  CC311D   222.50  1.538   ! par22 CT2 CT1
CC321D  CC311C   222.50  1.538   ! par22 CT2 CT1
CC321   CC2O2    200.00  1.522   ! par22 CT2 CC

! CO
! hydroxyls
CC3161  OC311    410.00  1.410   ! og crystal analysis
CC3162  OC311    428.00  1.400   ! og crystal analysis
CC3062  OC311    428.00  1.400   ! from CC3162 OC311
CC301   OC311    428.00  1.420   ! par22 OH1 CT1
CC311   OC311    428.00  1.420   ! par22 OH1 CT1
CC312   OC311    400.00  1.420   ! adm 11/08, glycerol
CC311   OC311M   428.00  1.420   ! par22 OH1 CT1
CC321   OC311    428.00  1.420   ! par22 OH1 CT2
CC321   OC311M   428.00  1.420   ! par22 OH1 CT2
CC331   OC311M   428.00  1.420   ! par22 OH1 CT3
CC322   OC311    400.00  1.420   ! adm 11/08, glycerol
! sp2
CC2O1   OC2D1    620.00  1.230   ! par22 O   C
CC2O2   OC2D2    525.00  1.260   ! par22 OC  CC
! ethers
CC301   OC301    360.00  1.415   ! par35 CC32A OC30A
CC311   OC301    360.00  1.415   ! par35 CC32A OC30A
CC321   OC301    360.00  1.415   ! par35 CC32A OC30A
CC331   OC301    360.00  1.415   ! par35 CC33A OC30A
CC311D  OC301    360.00  1.395   ! og disac model compounds 2 and 3
CC3162  OC301    360.00  1.395   ! og disac model compounds 2 3 og/rmv crystals
CC3062  OC301    360.00  1.395   ! from CC3162  OC301
CC311D  OC302    360.00  1.415   ! og disac model compounds 4 5 6
CC3162  OC302    360.00  1.415   ! og disac model comps 4 5 6 og/rmv crystals
CC311C  OC301    360.00  1.435   ! og disac model compounds 7 8 9 and 10
CC3161  OC301    360.00  1.415   ! og/rmv disac crystals
! pyran ring ethers
CC321D  OC3C61   360.00  1.415   ! par34 CC326A OC30A
CC311D  OC3C61   360.00  1.415   ! par34 CC326A OC30A
CC3162  OC3C61   360.00  1.425   ! og crystal analysis
CC3062  OC3C61   360.00  1.425   ! from CC3162 OC3C61
CC321C  OC3C61   360.00  1.415   ! par34 CC326A OC30A
CC311C  OC3C61   360.00  1.415   ! par34 CC326A OC30A
CC3163  OC3C61   360.00  1.425   ! sng qm and crystal analysis
CC3263  OC3C61   360.00  1.425   ! CC3263 OC3C61 og xylose xtal ok

! CN
NC2D1   CC311    320.00  1.430   ! par22 NH1 CT1
NC2D1   CC3161   320.00  1.430   ! par22 NH1 CT1
NC2D1   CC331    320.00  1.430   ! par22 NH1 CT3
NC2D1   CC2O1    370.00  1.345   ! par22 NH1 C

! CH
CC311   HCA1     309.00  1.111   ! par22 HA  CT1
CC312   HCA1     309.00  1.111   ! par22 HA  CT1
CC3161  HCA1     309.00  1.111   ! par22 HA  CT1
CC3162  HCA1     309.00  1.111   ! par22 HA  CT1
CC3163  HCA1     309.00  1.111   ! par22 HA  CT1
CC311C  HCA1     309.00  1.111   ! par22 HA  CT1
CC311D  HCA1     309.00  1.111   ! par22 HA  CT1
CC321   HCA2     309.00  1.111   ! par22 HA  CT2
CC322   HCA2     309.00  1.111   ! par22 HA  CT2
CC3263  HCA2     309.00  1.111   ! par22 HA  CT2
CC331   HCA3     322.00  1.111   ! par22 HA  CT3
CC321C  HCA2     309.00  1.111   ! par22 HA  CT2
CC321D  HCA2     309.00  1.111   ! par22 HA  CT2
CC3261  HCA2     309.00  1.111   ! par22 HA  CT2

! OH
OC311   HCP1     545.00  0.960   ! par22 OH1 H
OC311M  HCP1     545.00  0.960   ! par22 OH1 H
OC311M  HCP1M    545.00  0.960   ! par22 OH1 H

! NH
NC2D1    HCP1    440.00  0.997   ! par22 NH1 H

! THF parameters for furanoses; viv, added by erh
CC322C  OC3C5M   350.00  1.425   ! par34 CC325B    OC305A
CC322C  CC322C   195.00  1.518   ! par34 CC325B    CC325B
CC322C  HCA2C2   307.00  1.100   ! par34 CC325B    HCA25A
! THF w/methyl for furanoses; viv,
! erh added and corrected for atom type, giving better pure solvent results 7/08
CC312C  CC331    222.50  1.528   ! par34 CC325B    CC33A
CC312C  OC3C5M   350.00  1.425   ! par34 CC325B    OC305A
CC312C  CC322C   195.00  1.518   ! par34 CC325B    CC325B
CC312C  HCA1C2   307.00  1.100   ! par34 CC325B    HCA25A

! OMe-THF param for omef patch
CC312C  OC301    360.00  1.395   ! erh xtal analysis on disac

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! monosaccharide furanoses; erh modified 10/25/07!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! CO
OC3C51  CC3152   350.00  1.425   ! par34 CC325B    OC305A
OC3C51  CC3051   350.00  1.425   ! par34 CC325B    OC305A
OC3C51  CC3153   350.00  1.425   ! par34 CC325B    OC305A
OC311   CC3152   428.00  1.395   ! erh crystal analysis on furanose 3/09
OC311   CC3051   428.00  1.395   ! erh crystal analysis on furanose 3/09
OC311   CC3151   410.00  1.395   ! erh crystal analysis on furanose 3/09

! CH
CC3152  HCA1     309.00  1.111   ! par22 HA  CT1
CC3251  HCA2     307.00  1.100   ! par_carb CC322C  HCA2C2
CC3151  HCA1     309.00  1.111   ! par22 HA  CT1
CC3153  HCA1     309.00  1.111   ! par22 HA  CT1

! CC
CC3152  CC3251   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3051  CC3251   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3251  CC3151   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3151  CC3153   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3151  CC3152   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3151  CC3051   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3151  CC3151   195.00  1.508   ! erh crystal analysis on furanose 3/09
CC3153  CC321    222.50  1.490   ! par_carb CC321 CC3163 (sng qm/crystal mod); erh 2/09
CC3051  CC321    222.50  1.490   ! par_carb CC321 CC3163 (sng qm/crystal mod); erh 2/09

! OMe-furanose param for fomea/b patch
CC3152  OC301    360.00  1.395   ! erh xtal analysis on disac

!*******************end of furanoses************************************
!Added by sai for modelling phosphate

CC321D  CC311D   222.50  1.538   ! par22 CT2 CT1
CC311D  CC311D   222.50  1.538   ! par22 CT2 CT1
CC3161  OC30P    360.00  1.425   ! 
CC311D  OC30P    360.00  1.425   ! 
CC3162  OC30P    360.00  1.425   ! 
CC321   OC30P    360.00  1.452   ! 

OC30P   PC       270.0   1.675   !
OC2DP   PC       580.0   1.525   !
OC312   PC       237.0   1.61    !

OC312   HCP1     545.0   0.960   !

SC    OC2DP     540.0       1.448   ! methylsulfate
SC    OC30P     250.0       1.610   ! methylsulfate

!*******************end of phosphates***********************************

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! pyranose/furanose-furanose linkages, pram 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!model compounds
CC312D  OC301    360.00  1.395   ! OMe-THF CC312C  OC301
CC312D  OC3C5M   350.00  1.425   ! OMe-THF CC312C  OC3C5M
CC312D  CC322C   195.00  1.518   ! THF w/me CC312C  CC322C 
CC312D  HCA1     307.00  1.100   ! THF w/me CC312C  HCA1C2
CC312D  OC302    360.00  1.425   ! pram, modified (from OMe-THF) to match model comp 1(raman et al.) QM minima geometry and SUCROS04 crystal
CC312C  HCA1     307.00  1.100   ! THF w/me CC312C  HCA1C2
CC312C  CC321    222.50  1.500   ! pram, modified 12/26/2010 (from THF w/me) to match model comp 2(raman et al.) QM minima geometry
CC331   OC303    360.00  1.415   ! Ome-THF CC331   OC301
CC312C  OC303    360.00  1.425   ! pram, modified (from OMe-THF)  to match model comp 3(raman et al.) QM minima geometry
CC311D  OC303    360.00  1.395   ! CC311D  OC301

!full sugars
CC3051  OC302    360.00  1.425   ! CC312D  OC301 - model compound 1 (raman et. al.), crystal analysis
CC3162  OC303    360.00  1.395   ! CC311D  OC303 - model compound 3 (raman et. al.)
OC303   CC3151   360.00  1.425   ! CC312C  OC303 - model compound 3 (raman et. al.)
OC301   CC3051   360.00  1.395   ! CC312C  OC301 - Ome-THF

!!!!!!disialic acid!!!!!!, Mingjun
OC301   CC312    400.00  1.420   ! from CC312   OC311
OC301   CC322    400.00  1.420   ! from CC312   OC311
!O-acetyl on ARHM and ABEQ
CC2O5  OC301   150.00     1.3340 ! CG2O2  OG302
CC2O5  CC331   200.00     1.5220 ! CG2O2  CG331
CC2O5  OC2D1   750.00     1.2200 ! CG2O2  OG2D1

!*******************end of pyranose-fruanose****************************

! ********************************************************************************************** 
!Sulfamate parameters by Wenbo
SC      NC311    185.00  1.700   ! SUFMA/B, Targeting crystal survey value instead of QM, xxwy
CC3161  NC311    270.00  1.455   ! SUFMA/B, xxwy 
NC311   HCP1     432.00  1.030   ! SUFMA/B, xxwy
! ********************************************************************************************** 

! Original TIP3P water parameters
!HCTIP3  HCTIP3     0.00  1.5139  ! TIPS3P GEOMETRY (FOR SHAKE/W PARAM)
!OCTIP3  HCTIP3   450.00  0.9572  ! TIPS3P GEOMETRY

!****************** ANGLES ************
!Following lines added from par_all35_ethers.prm
!! Alkane standard C27 parameeters. Not modified from original. 
CC31A     HCA1A     309.00      1.111   ! alkanes, 4/98
CC32A     HCA2A     309.00      1.111   ! alkanes, 4/98
CC33A     HCA3A     322.00      1.111   ! alkanes, 4/98
CC30A     CC32A     222.50      1.538   ! 10/98
CC30A     CC33A     222.50      1.538   ! 10/98
CC31A     CC31A     222.50      1.500   ! alkanes, 3/92
CC31A     CC32A     222.50      1.538   ! alkanes, 3/92
CC31A     CC33A     222.50      1.538   ! alkanes, 3/92
CC32A     CC32A     222.50      1.530   ! alkanes, 3/92
CC32A     CC33A     222.50      1.528   ! alkanes, 3/92
CC33A     CC33A     222.50      1.530   ! alkanes, 3/92
CC325A    CC325A    195.00      1.548   ! cyclopentane CPEN 10/17/05 viv
CC325A    HCA25A    307.00      1.116   ! cyclopentane CPEN 10/17/05 viv
CC325B    OC305A    350.00      1.425   ! THF, nucleotide CSD/NDB survey, 5/30/06,viv
CC325B    CC325B    195.00      1.518   ! THF, nucleotide CSD/NDB survey, 5/30/06,viv
CC325B    HCA25A    307.00      1.100   ! THF, THF neutron diffr., 5/30/06, viv
CC325B    CC33A     222.50      1.528   ! TF2M, viv
CC32A     OC30A     360.00      1.415   ! DEET, diethylether, alex
CC33A     OC30A     360.00      1.415   ! DEET, diethylether, alex
CC326A    HCA2A     309.00      1.111   ! THP, viv
CC326A    CC326A    222.50      1.530   ! THP, viv
CC326A    OC30A     360.00      1.415   ! DEET, diethylether, viv

! ********* V(angle) = Ktheta(Theta - Theta0)**2
!Following lines added from par_all36_cgenff.prm
CG1N1  CG2R61  345.00     1.4350 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) (MP2 by kevo)
CG1N1  CG331   400.00     1.4700 ! ACN, acetonitrile, kevo
CG1N1  NG1T1  1053.00     1.1800 ! ACN, acetonitrile; 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) (MP2 by kevo)
CG1T1  CG1T1   960.00     1.2200 ! 2BTY, 2-butyne, kevo
CG1T1  CG1T2   980.00     1.2200 ! PRPY, propyne, kevo
CG1T1  CG331   410.00     1.4650 ! 2BTY, 2-butyne, kevo
CG1T2  HGPAM1  426.00     1.0700 ! PRPY, propyne, xxwy & kevo
CG251O CG25C1  440.00     1.3400 ! OIRD, oxindol-3-ylidene rhodanine; from PY02, 2h-pyran (re-optimize); kevo
CG251O CG2DC3  570.00     1.3400 ! MRDN, methylidene rhodanine, kevo & xxwy
CG251O CG2R53  255.00     1.4800 ! MRDN, methylidene rhodanine, kevo & xxwy
CG251O NG2R53  200.00     1.4100 ! MHYO, 5-methylenehydantoin, xxwy
CG251O SG311   200.00     1.7700 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG25C2  440.00     1.3400 ! OIRD, oxindol-3-ylidene rhodanine; from PY02, 2h-pyran (re-optimize); kevo
CG252O CG2DC3  570.00     1.3400 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG2R53  255.00     1.4800 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O NG2R53  200.00     1.4100 ! MHYO, 5-methylenehydantoin, xxwy
CG252O SG311   200.00     1.7700 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C1 CG2DC3  500.00     1.3420 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo
CG25C1 CG2R53  247.00     1.4900 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C1 CG2RC0  290.00     1.4800 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2DC3  500.00     1.3420 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo
CG25C2 CG2R53  247.00     1.4900 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2RC0  290.00     1.4800 ! MEOI, methyleneoxindole, kevo & xxwy
CG2D1  CG2D1   440.00     1.3400 ! LIPID butene, yin,adm jr., 12/95
CG2D1  CG2D1O  440.00     1.3180 ! PY01, 4h-pyran
CG2D1  CG2D2   500.00     1.3420 ! LIPID propene, yin,adm jr., 12/95
CG2D1  CG2D2O  440.00     1.3180 ! PY01, 4h-pyran
CG2D1  CG301   240.00     1.5020 ! CHOLEST cholesterol
CG2D1  CG321   365.00     1.5020 ! LIPID butene; from propene, yin,adm jr., 12/95
CG2D1  CG331   383.00     1.5040 ! LIPID butene, yin,adm jr., 12/95
CG2D1  NG2D1   500.00     1.2760 ! RETINOL SCH1, Schiff's base, deprotonated
CG2D1  NG2P1   470.00     1.2830 ! RETINOL SCH2, Schiff's base, protonated
CG2D1  HGA4    360.50     1.1000 ! LIPID propene, yin,adm jr., 12/95
CG2D1  HGR52   360.50     1.1000 ! RETINOL SCH2, Schiff's base, protonated
CG2D1O CG2D2   600.00     1.3400 ! MOET, Methoxyethene, xxwy
CG2D1O CG2DC1  440.00     1.3400 ! PY02, 2h-pyran
CG2D1O NG301   420.00     1.3550 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1O NG311   420.00     1.3550 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1O NG321   420.00     1.4000 ! AMET, ethenamine; mp2-geom, checked molvib; pram
CG2D1O OG301   385.00     1.3600 ! MOET, Methoxyethene, xxwy
CG2D1O OG3R60  500.00     1.3470 ! PY01, 4h-pyran
CG2D1O HGA4    360.50     1.1000 ! PY01, 4h-pyran
CG2D2  CG2D2   510.00     1.3300 ! LIPID ethene yin,adm jr., 12/95
CG2D2  CG2D2O  600.00     1.3400 ! MOET, Methoxyethene, xxwy
CG2D2  HGA5    365.00     1.1000 ! LIPID propene; from ethene, yin,adm jr., 12/95
CG2D2O CG2DC2  440.00     1.3400 ! PY02, 2h-pyran
CG2D2O NG301   420.00     1.3550 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D2O NG311   420.00     1.3550 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D2O NG321   420.00     1.4000 ! AMET, ethenamine; mp2-geom, checked molvib; pram
CG2D2O OG301   385.00     1.3600 ! MOET, Methoxyethene, xxwy
CG2D2O OG3R60  500.00     1.3470 ! PY01, 4h-pyran
CG2D2O HGA4    360.50     1.1000 ! PY01, 4h-pyran
CG2DC1 CG2DC1  440.00     1.3400 ! RETINOL BTE2, 2-butene
CG2DC1 CG2DC2  300.00     1.4500 ! RETINOL 13DB, Butadiene @@@@@ Kenno: 1.47 --> 1.45 @@@@@
CG2DC1 CG2DC3  500.00     1.3420 ! RETINOL 13DB, Butadiene
CG2DC1 CG2O1   440.00     1.4890 ! RETINOL CROT
CG2DC1 CG2O3   440.00     1.4890 ! RETINOL PRAC
CG2DC1 CG2O4   300.00     1.4798 ! RETINOL RTAL unmodified
CG2DC1 CG2O5   300.00     1.4800 ! BEON, butenone, kevo
CG2DC1 CG2R61  365.00     1.4500 ! compromise between HDZ1B and STYR by kevo
CG2DC1 CG301   365.00     1.5020 ! RETINOL MECH
CG2DC1 CG321   365.00     1.5020 ! RETINOL MECH
CG2DC1 CG331   383.00     1.5040 ! RETINOL 13DP, 1,3-pentadiene
CG2DC1 NG2D1   500.00     1.2760 ! RETINOL SCH1, Schiff's base, deprotonated
CG2DC1 NG2P1   470.00     1.2830 ! RETINOL SCH2, Schiff's base, protonated
CG2DC1 HGA4    360.50     1.1000 ! RETINOL BTE2, 2-butene
CG2DC1 HGR52   360.50     1.1000 ! RETINOL SCH2, Schiff's base, protonated
CG2DC2 CG2DC2  440.00     1.3400 ! RETINOL BTE2, 2-butene
CG2DC2 CG2DC3  500.00     1.3420 ! RETINOL 13DB, Butadiene
CG2DC2 CG2O1   440.00     1.4890 ! RETINOL CROT
CG2DC2 CG2O3   440.00     1.4890 ! RETINOL PRAC
CG2DC2 CG2O4   300.00     1.4798 ! RETINOL RTAL unmodified
CG2DC2 CG2O5   300.00     1.4800 ! BEON, butenone, kevo
CG2DC2 CG2R61  365.00     1.4500 ! compromise between HDZ1B and STYR by kevo
CG2DC2 CG301   365.00     1.5020 ! RETINOL MECH
CG2DC2 CG321   365.00     1.5020 ! RETINOL MECH
CG2DC2 CG331   383.00     1.5040 ! RETINOL 13DP, 1,3-pentadiene
CG2DC2 NG2D1   500.00     1.2760 ! RETINOL SCH1, Schiff's base, deprotonated
CG2DC2 NG2P1   470.00     1.2830 ! RETINOL SCH2, Schiff's base, protonated
CG2DC2 HGA4    360.50     1.1000 ! RETINOL BTE2, 2-butene
CG2DC2 HGR52   360.50     1.1000 ! RETINOL SCH2, Schiff's base, protonated
CG2DC3 HGA5    365.00     1.1000 ! RETINOL BTE2, 2-butene
CG2N1  NG2D1   500.00     1.3100 ! MGU1, methylguanidine
CG2N1  NG2P1   463.00     1.3650 ! PROT 403.0->463.0, 1.305->1.365 guanidinium (KK)
CG2N1  NG311   500.00     1.4400 ! MGU2, methylguanidine2
CG2N1  NG321   450.00     1.4400 ! MGU1, methylguanidine
CG2N2  CG2R61  300.00     1.4400 ! BAMI, benzamidinium, mp2 geom & molvib, pram
CG2N2  CG331   280.00     1.5000 ! AMDN, amidinium, sz (verified by pram)
CG2N2  NG2D1   621.00     1.2900 ! MT2A, DH3T, fylin 
CG2N2  NG2P1   475.00     1.3200 ! AMDN, amidinium; BAMI, benzamidinium; mp2 geom & molvib; pram
CG2N2  NG321   365.00     1.4200 ! MT2A, DH3T, fylin
CG2N2  SG311   187.00     1.7900 ! MT2R(+), HH3R, MT2A, DH3T, fylin 
CG2O1  CG2R61  300.00     1.4750 ! 3NAP, nicotamide. kevo: 1.45 -> 1.475
CG2O1  CG2R62  302.00     1.4800 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2O1  CG311   250.00     1.4900 ! PROT Ala Dipeptide (5/91)
CG2O1  CG314   250.00     1.4900 ! PROT Ala Dipeptide (5/91)
CG2O1  CG321   250.00     1.4900 ! PROT Ala Dipeptide (5/91)
CG2O1  CG324   250.00     1.4900 ! PROT Ala Dipeptide (5/91)
CG2O1  CG331   250.00     1.4900 ! PROT Ala Dipeptide (5/91)
CG2O1  CG3C51  250.00     1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C53  250.00     1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  NG2S0   430.00     1.3500 ! DMA, Dimethylacetamide, xxwy
CG2O1  NG2S1   370.00     1.3450 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  NG2S2   430.00     1.3600 ! PROT from NG2S2  CT3, neutral glycine, adm jr.
CG2O1  OG2D1   620.00     1.2300 ! PROT Peptide geometry, condensed phase (LK)
CG2O1  HGR52   317.13     1.1000 ! FORM, formamide reverted to value from par_all22_prot.inp and par_cgenff_1d.inp
CG2O2  CG2R61  254.00     1.4800 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal
CG2O2  CG311   200.00     1.5220 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG321   200.00     1.5220 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG331   200.00     1.5220 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  OG2D1   750.00     1.2200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate
CG2O2  OG302   150.00     1.3340 ! LIPID methyl acetate
CG2O2  OG311   230.00     1.4000 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  HGR52   348.00     1.0960 ! FORH, formic acid, xxwy
CG2O3  CG2O5   250.00     1.5200 ! COMPDS peml unmodified
CG2O3  CG2R61  200.00     1.5000 ! 3CPY, pyridine-3-carboxylate (PYRIDINE nicotinic acid), yin
CG2O3  CG301   200.00     1.5220 ! AMOL, alpha-methoxy-lactic acid, og par22 CT1  CC
CG2O3  CG311   200.00     1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG314   200.00     1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG321   200.00     1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG324   200.00     1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG331   200.00     1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG3C51  250.00     1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C53  250.00     1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  OG2D2   525.00     1.2600 ! PROT adm jr. 7/23/91, acetic acid
CG2O3  HGR52   238.00     1.1422 ! FORA, formate, kevo
CG2O4  CG2R61  300.00     1.4798 ! ALDEHYDE benzaldehyde unmodified
CG2O4  CG321   250.00     1.5000 ! PALD, propionaldehyde from AALD adm 11/08
CG2O4  CG331   250.00     1.5000 ! AALD, acetaldehyde adm 11/08
CG2O4  OG2D1   700.00     1.2150 ! ALDEHYDE acetaldehyde adm 11/08
CG2O4  HGR52   330.00     1.1100 ! ALDEHYDE acetaldehyde adm 11/08
CG2O5  CG2R61  254.00     1.4600 ! 3ACP, 3-acetylpyridine; BF6 BF7 C36 C37; PHMK, phenyl methyl ketone, mcs
CG2O5  CG311   330.00     1.5000 ! COMPDS peml re-initialized by kevo from ACO adm 11/08
CG2O5  CG321   330.00     1.5000 ! BTON, butanone; from ACO, acetone; yapol
CG2O5  CG331   330.00     1.5000 ! ACO, acetone adm 11/08
CG2O5  OG2D3   700.00     1.2300 ! ACO, acetone adm 11/08
CG2O6  NG2S1   510.00     1.3700 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo
CG2O6  NG2S2   430.00     1.3600 ! UREA, Urea. Uses a slack parameter from PROT from NG2S2  CT3, neutral glycine, adm jr. ==> re-optimize
CG2O6  OG2D1   650.00     1.2300 ! UREA, Urea. Uses a slack parameter from PROT adm jr. 4/10/91, acetamide ==> re-optimize
CG2O6  OG2D2   314.50     1.2940 ! PROTMOD carbonate
CG2O6  OG302   350.00     1.3500 ! DMCB & DECB & DMCA, dimethyl & diehtyl carbamate and dimethyl carbonate, cacha & kevo & xxwy
CG2O6  OG311   185.00     1.4800 ! CO31, bicarbonate, xxwy
CG2O6  SG2D1   300.00     1.6300 ! DMTT, dimethyl trithiocarbonate, kevo
CG2O6  SG311   190.00     1.7500 ! DMTT, dimethyl trithiocarbonate, kevo
CG2O7  NG2D1   920.00     1.1900 ! MICY, EICY: isocyanates, xxwy (QM: 1.216; Crystal survey: 1.183)
CG2O7  OG2D5   986.00     1.1700 ! PROT CO2, JES; re-optimized by kevo (1.160); compromised with isocyanate, both crystal survey and QM data, kevo & xxwy
CG2R51 CG2R51  410.00     1.3600 ! PROT histidine, adm jr., 6/27/90
CG2R51 CG2R52  360.00     1.4000 ! PYRZ, pyrazole
CG2R51 CG2R53  264.00     1.5080 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R57  410.00     1.3600 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51; lf
CG2R51 CG2RC0  350.00     1.4300 ! INDO/TRP
CG2R51 CG2RC7  340.00     1.4050 ! AZUL, Azulene, kevo
CG2R51 CG321   229.63     1.5000 ! PROT his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
CG2R51 CG331   229.63     1.5000 ! PROT his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
CG2R51 CG3C52  350.00     1.5100 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline; 3PRL, 3-pyrroline, kevo
CG2R51 CG3C54  325.00     1.4960 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
CG2R51 NG2R50  400.00     1.3800 ! PROT his, ADM JR., 7/20/89
CG2R51 NG2R51  400.00     1.3800 ! PROT his, ADM JR., 7/20/89
CG2R51 NG2R52  380.00     1.3700 ! PROT his, adm jr., 6/28/90
CG2R51 NG2R57  400.00     1.3800 ! 13BPO, 1,3-bipyrrole; from CG2R51 NG2R51; lf
CG2R51 NG2RC0  400.00     1.3710 ! INDZ, indolizine, kevo
CG2R51 NG3C51  360.00     1.4120 ! 2PRL, 2-pyrroline, kevo
CG2R51 NG3P2   330.00     1.4800 ! 2PRP, 2-pyrroline.H+, kevo
CG2R51 OG2R50  450.00     1.3710 ! FURA, furan
CG2R51 OG3C51  360.00     1.3700 ! 2DHF, 2,3-dihydrofuran, kevo
CG2R51 SG2R50  300.00     1.7300 ! THIP, thiophene
CG2R51 HGR51   350.00     1.0800 ! INDO/TRP
CG2R51 HGR52   375.00     1.0830 ! PROT his, adm jr., 6/27/90
CG2R52 CG2R52  400.00     1.3800 ! TRZ2, 2H-1,2,3-triazole, lf
CG2R52 CG2RC0  360.00     1.4200 ! INDA, 1H-indazole, kevo
CG2R52 CG3C52  350.00     1.5050 ! 2PRZ, 2-pyrazoline, kevo
CG2R52 NG2R50  400.00     1.3150 ! PYRZ, pyrazole; 2PRZ, 2-pyrazoline, kevo
CG2R52 NG2R52  490.00     1.3000 ! 2HPP, 2H-pyrrole.H+, kevo
CG2R52 HGR52   375.00     1.0830 ! PYRZ, pyrazole
CG2R53 CG3C41  200.00     1.5600 ! AZDO, 2-azetidinone, kevo
CG2R53 CG3C52  300.00     1.5300 !300 350 2PDO, 2-pyrrolidinone, kevo
CG2R53 NG2R43  370.00     1.3800 ! AZDO, 2-azetidinone, kevo
CG2R53 NG2R50  400.00     1.3200 ! PROT his, ADM JR., 7/20/89
CG2R53 NG2R51  320.00     1.3740 ! NA A, adm jr. 11/97
CG2R53 NG2R52  380.00     1.3200 ! PROT his, adm jr., 6/27/90
CG2R53 NG2R53  460.00     1.3800 !460 370 *NEW* 2PDO, 2-pyrrolidinone, kevo
CG2R53 NG3C51  380.00     1.4000 ! 1.395 2IMI, 2-imidazoline, kevo
CG2R53 OG2D1   570.00     1.2350 !560 620 *NEW* 2PDO, 2-pyrrolidinone, kevo
CG2R53 OG2R50  450.00     1.3710 ! OXAZ, oxazole
CG2R53 OG3C51  295.50     1.3570 ! GBL, Gamma-butyrolactone, ctsai & kevo
CG2R53 SG2D1   400.00     1.6300 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 SG2R50  300.00     1.7300 ! THAZ, thiazole
CG2R53 SG311   170.00     1.7700 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 HGR52   340.00     1.0900 ! PROT his, adm jr., 6/28/29
CG2R53 HGR53   333.00     1.0700 ! PROT his, adm jr., 6/27/90
CG2R57 CG2R57  413.00     1.4500 ! 33BPO, 3,3-bipyrrole, lf
CG2R57 NG2R57  390.00     1.3950 ! 13BPO, 1,3-bipyrrole, lf
CG2R61 CG2R61  305.00     1.3750 ! PROT benzene, JES 8/25/89
CG2R61 CG2R62  394.00     1.3750 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R63  265.00     1.4270 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R64  250.00     1.3550 ! 18NFD, 1,8-naphthyridine, erh
CG2R61 CG2R66  305.00     1.3700 ! NAMODEL difluorotoluene
CG2R61 CG2R67  305.00     1.3750 ! COMPDS peml
CG2R61 CG2RC0  300.00     1.3600 ! INDO/TRP
CG2R61 CG311   230.00     1.4900 ! NAMODEL difluorotoluene
CG2R61 CG312   198.00     1.4500 ! BDFP, BDFD, Difuorobenzylphosphonate
CG2R61 CG321   230.00     1.4900 ! PROT phe,tyr, JES 8/25/89
CG2R61 CG324   230.00     1.4900 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG331   230.00     1.4900 ! PROT toluene, adm jr. 3/7/92
CG2R61 NG2O1   230.00     1.4020 ! NITB, nitrobenzene
CG2R61 NG2R60  450.00     1.3050 ! PYR1, pyridine
CG2R61 NG2R61  380.00     1.3790 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 NG2R62  450.00     1.3050 ! PYRD, pyridazine
CG2R61 NG2RC0  370.00     1.3790 ! INDZ, indolizine, kevo
CG2R61 NG2S1   305.00     1.4140 ! RETINOL PACP
CG2R61 NG2S3   400.00     1.3900 ! PYRIDINE aminopyridine, adm jr., 7/94
CG2R61 NG301   325.00     1.4100 ! DMAN, N,N-dimethylaniline, kevo
CG2R61 NG311   330.00     1.4000 ! FEOZ, phenoxazine; PMSM N-phenylmethanesulfonamide; xxwy
CG2R61 NG3N1   680.00     1.4100 ! PHHZ, phenylhydrazine, ed
CG2R61 OG301   230.00     1.3820 ! COMPDS peml
CG2R61 OG303   340.00     1.3800 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 OG311   334.30     1.4110 ! PROT MeOH, EMB 10/10/89,
CG2R61 OG312   525.00     1.2600 ! PROT adm jr. 8/27/91, phenoxide
CG2R61 OG3R60  280.00     1.3500 ! FEOZ, phenoxazine, erh based on PY02, 2h-pyran
CG2R61 SG311   280.00     1.7500 ! FETZ, phenothiazine, erh based on PY02, 2h-pyran
CG2R61 SG3O1   230.00     1.7800 ! benzene sulfonate anion, og
CG2R61 SG3O2   190.00     1.7300 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy
CG2R61 CLGR1   350.00     1.7400 ! CHLB, chlorobenzene
CG2R61 BRGR1   230.00     1.9030 ! BROB, bromobenzene
CG2R61 IGR1    190.00     2.1150 ! IODB, iodobenzene
CG2R61 HGR61   340.00     1.0800 ! PROT phe,tyr JES 8/25/89
CG2R61 HGR62   340.00     1.0800 ! NA, DFT
CG2R62 CG2R62  420.00     1.3500 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 CG2R63  302.00     1.4030 ! NA T, adm jr. 11/97
CG2R62 CG2R64  320.00     1.4060 ! NA C, adm jr. 11/97
CG2R62 CG2R67  305.00     1.3800 ! PYO2B, fylin 
CG2R62 CG331   230.00     1.4780 ! NA T, adm jr. 11/97
CG2R62 NG2R61  302.00     1.3430 ! NA C, adm jr. 11/97
CG2R62 NG2R62  340.00     1.3650 ! TC243C, 4(3H)-quinazolinone; from CG2R61 NG2R62; isg
CG2R62 NG2R67  302.00     1.3430 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R61 CG2R61; isg
CG2R62 OG3R60  330.00     1.3700 ! RIN, coumarin, isg
CG2R62 HGR62   350.00     1.0900 ! NA C,U, JWK
CG2R62 HGR63   350.00     1.0900 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R63 CG2RC0  302.00     1.3600 ! NA G, adm jr. 11/97
CG2R63 NG2R61  340.00     1.3830 ! NA U,T adm jr. 11/97
CG2R63 NG2R62  350.00     1.3350 ! NA C, adm jr. 11/97
CG2R63 NG2R67  302.00     1.3430 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from NG2R67 CG2R62, 1PH4PO; isg
CG2R63 OG2D4   660.00     1.2340 ! NA U,A,G par_a4 adm jr. 10/2/91
CG2R63 OG3R60  235.00     1.4000 ! RIN, coumarin, isg
CG2R63 SG2D1   373.00     1.6550 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R64 CG2RC0  360.00     1.3580 ! NA A, adm jr. 11/97
CG2R64 NG2R60  450.00     1.3050 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
CG2R64 NG2R61  400.00     1.3920 ! NA G
CG2R64 NG2R62  400.00     1.3420 ! NA A, adm jr. 11/97
CG2R64 NG2R67  400.00     1.3920 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R64 NG2R61, NA; isg
CG2R64 NG2S1   305.00     1.4140 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
CG2R64 NG2S3   360.00     1.3660 ! NA C,A,G JWK, adm jr. 10/2/91
CG2R64 NG301   390.00     1.3550 ! TMC, yxu
CG2R64 SG311   262.00     1.7410 ! 2SMPYR, 2-(methylthio)-pyrimidine; from CG2R61 SG311, 4O2SM; isg
CG2R64 HGR62   380.00     1.0900 ! NA G,A, JWK par_a7 9/30/91
CG2R66 CG2R67  305.00     1.3800 ! PYO2F, fylin
CG2R66 FGR1    400.00     1.3580 ! NAMODEL difluorotoluene
CG2R67 CG2R67  300.00     1.4900 ! COMPDS peml
CG2R67 CG2RC0  300.00     1.4200 ! CRBZ, carbazole, erh
CG2R67 NG2R60  450.00     1.3100 ! 22BPY, 2,2'-bipyridine, kevo
CG2R67 NG2R67  403.00     1.4110 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R61 CG2R61; isg
CG2R71 CG2R71  360.00     1.3850 ! AZUL, Azulene, kevo
CG2R71 CG2RC7  400.00     1.3800 ! AZUL, Azulene, kevo
CG2R71 HGR71   355.00     1.0900 ! AZUL, Azulene, kevo
CG2RC0 CG2RC0  360.00     1.3850 ! INDO/TRP
CG2RC0 CG3C52  305.00     1.5200 ! 3HIN, 3H-indole, kevo
CG2RC0 NG2R50  310.00     1.3650 ! NA G, adm jr. 11/97
CG2RC0 NG2R51  300.00     1.3750 ! NA A, adm jr. 11/97
CG2RC0 NG2R62  350.00     1.3150 ! NA G, adm jr. 11/97
CG2RC0 NG2RC0  245.00     1.4170 ! INDZ, indolizine, kevo
CG2RC0 NG3C51  330.00     1.4000 ! INDI, indoline, kevo
CG2RC0 OG2R50  450.00     1.3700 ! ZFUR, benzofuran, kevo
CG2RC0 OG3C51  330.00     1.3890 !1.388 ZDOL, 1,3-benzodioxole, kevo
CG2RC0 SG2R50  300.00     1.7600 ! ZTHP, benzothiophene, kevo
CG2RC7 CG2RC7  230.00     1.5200 ! AZUL, Azulene, kevo
CG301  CG311   222.50     1.5000 ! CA, CHOLIC ACID, cacha, 03/06
CG301  CG321   222.50     1.5380 ! RETINOL TMCH/MECH
CG301  CG331   222.50     1.5380 ! RETINOL TMCH/MECH
CG301  OG301   360.00     1.4150 ! AMOL, alpha-methoxy-lactic acid, og all34_ethers_1a CG32A OG30A
CG301  OG302   340.00     1.4300 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide
CG301  OG311   428.00     1.4200 ! AMOL, alpha-methoxy-lactic acid, og par22 OH1 CT1
CG301  CLGA3   190.00     1.7700 ! TCLE
CG301  BRGA3   120.00     1.9540 ! TBRE
CG302  CG321   250.00     1.5200 ! FLUROALK fluoroalkanes
CG302  CG331   250.00     1.5200 ! FLUROALK fluoroalkanes
CG302  FGA3    265.00     1.3400 ! FLUROALK fluoroalkanes
CG311  CG311   222.50     1.5000 ! PROT alkane update, adm jr., 3/2/92
CG311  CG314   222.50     1.5000 ! PROT alkane update, adm jr., 3/2/92
CG311  CG321   222.50     1.5380 ! PROT alkane update, adm jr., 3/2/92
CG311  CG324   222.50     1.5300 ! FLAVOP PIP1,2,3
CG311  CG331   222.50     1.5380 ! PROT alkane update, adm jr., 3/2/92
CG311  CG3C51  222.50     1.5280 ! TF2M, viv
CG311  CG3RC1  222.50     1.5240 ! CARBOCY carbocyclic sugars
CG311  NG2R53  320.00     1.4300 ! drug design project, xxwy
CG311  NG2S1   320.00     1.4300 ! PROT NMA Gas & Liquid Phase IR Spectra (LK)
CG311  OG301   360.00     1.4150 ! all34_ethers_1a CG32A OG30A, gk or og
CG311  OG302   340.00     1.4300 ! LIPID phosphate
CG311  OG303   340.00     1.4300 ! LIPID phosphate
CG311  OG311   428.00     1.4200 ! PROT methanol vib fit EMB 11/21/89
CG311  OG312   358.00     1.3130 ! COMPDS peml original OG311  CG311   428.000     1.4200
CG311  CLGA1   190.00     1.7768 ! DCLE
CG311  BRGA2   140.00     1.9560 ! DBRE
CG311  HGA1    309.00     1.1110 ! PROT alkane update, adm jr., 3/2/92
CG312  CG331   198.00     1.5200 ! FLUROALK fluoroalkanes
CG312  PG1     270.00     1.8800 ! BDFP, Difuorobenzylphosphonate \ re-optimize?
CG312  PG2     270.00     1.8800 ! BDFD, Difuorobenzylphosphonate / re-optimize?
CG312  FGA2    349.00     1.3530 ! FLUROALK fluoroalkanes
CG312  HGA7    346.00     1.0828 ! FLUROALK fluoroalkanes
CG314  CG321   222.50     1.5380 ! PROT alkane update, adm jr., 3/2/92
CG314  CG331   222.50     1.5380 ! PROT alkane update, adm jr., 3/2/92
CG314  NG3P2   200.00     1.4900 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha
CG314  NG3P3   200.00     1.4800 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
CG314  HGA1    309.00     1.1110 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321   222.50     1.5300 ! PROT alkane update, adm jr., 3/2/92
CG321  CG324   222.50     1.5300 ! FLAVOP PIP1,2,3
CG321  CG331   222.50     1.5280 ! PROT alkane update, adm jr., 3/2/92
CG321  CG3C31  275.00     1.5000 ! 1BOX, 1-butene oxide, sc
CG321  CG3C51  222.50     1.5280 ! TF2M, viv
CG321  CG3RC1  222.50     1.5240 ! CARBOCY carbocyclic sugars
CG321  NG2D1   293.00     1.4400 ! EEPI, fylin
CG321  NG2R51  400.00     1.4580 ! ETRZ, 1-Ethyl-1,2,3-triazole, from CG331 NG2R51, kevo
CG321  NG2S1   320.00     1.4300 ! PROT NMA Gas & Liquid Phase IR Spectra (LK)
CG321  NG2S3   322.00     1.4400 ! NESM, N-ethyl-sulfamate, my & kevo
CG321  NG311   263.00     1.4740 ! AMINE aliphatic amines
CG321  NG321   263.00     1.4740 ! AMINE aliphatic amines
CG321  OG301   360.00     1.4150 ! diethylether, alex
CG321  OG302   320.00     1.4400 ! PROTNA serine/threonine phosphate
CG321  OG303   320.00     1.4400 ! PROTNA serine/threonine phosphate
CG321  OG311   428.00     1.4200 ! PROT methanol vib fit EMB 11/21/89
CG321  OG312   450.00     1.3300 ! PROT ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
CG321  OG3C61  360.00     1.4150 ! DIOX, dioxane
CG321  OG3R60  280.00     1.4000 ! PY02, 2h-pyran
CG321  PG1     270.00     1.8900 ! BDFP, Benzylphosphonate, Sasha \ re-optimize?
CG321  PG2     270.00     1.8900 ! BDFD, Benzylphosphonate, Sasha / re-optimize?
CG321  SG301   214.00     1.8160 ! PROT improved CSSC torsion in DMDS  5/15/92 (FL)
CG321  SG311   198.00     1.8180 ! PROT fitted to C-S s   9/26/92 (FL)
CG321  SG3O1   185.00     1.8070 ! ESNA, ethyl sulfonate, xhe
CG321  SG3O2   185.00     1.7900 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
CG321  SG3O3   185.00     1.8100 ! MESO, methylethylsulfoxide, kevo
CG321  CLGA1   220.00     1.7880 ! CLET, chloroethane
CG321  BRGA1   160.00     1.9660 ! BRET
CG321  HGA2    309.00     1.1110 ! PROT alkane update, adm jr., 3/2/92
CG322  CG331   170.00     1.5200 ! FLUROALK fluoroalkanes
CG322  FGA1    420.00     1.3740 ! FLUROALK fluoroalkanes
CG322  HGA6    342.00     1.0828 ! FLUROALK fluoroalkanes
CG323  CG331   190.00     1.5310 ! PROT ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
CG323  SG302   205.00     1.8360 ! PROT methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
CG323  HGA2    300.00     1.1110 ! PROT ethylthiolate
CG323  HGA3    300.00     1.1110 ! PROT methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
CG324  CG331   222.50     1.5280 ! PROT alkane update, adm jr., 3/2/92
CG324  CG3C31  222.50     1.5280 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs
CG324  NG2O1   226.00     1.4900 ! NIPR, nitropropane, abar
CG324  NG2P1   300.00     1.4530 ! RETINOL SCH2, Schiff's base, protonated #eq#
CG324  NG3P0   215.00     1.5100 ! LIPID tetramethylammonium
CG324  NG3P1   200.00     1.4800 ! FLAVOP PIP1,2,3
CG324  NG3P2   200.00     1.4900 ! PIP, piperidine
CG324  NG3P3   200.00     1.4900 ! MAMM, methylammonium 1.48 -> 1.49 based on CCSDT calc (kevo) and xtal survey (pram)
CG324  HGA2    284.50     1.1000 ! FLAVOP PIP1,2,3
CG324  HGP5    300.00     1.0800 ! LIPID tetramethylammonium
CG331  CG331   222.50     1.5300 ! PROT alkane update, adm jr., 3/2/92
CG331  CG3C51  222.50     1.5280 ! TF2M, viv
CG331  CG3RC1  222.50     1.5380 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  NG2D1   310.00     1.4400 ! RETINOL SCH1, Schiff's base, deprotonated
CG331  NG2R51  400.00     1.4580 ! NA 9-M-G/T/U, adm jr.
CG331  NG2R61  400.00     1.4560 ! NA 9-M-A/C, adm jr.
CG331  NG2S0   315.00     1.4340 ! DMA, Dimethylacetamide, xxwy
CG331  NG2S1   320.00     1.4300 ! PROT NMA Gas & Liquid Phase IR Spectra (LK)
CG331  NG2S3   266.00     1.4600 ! NMSM, N-methyl-sulfamate; PHA, phosphoramidate; my
CG331  NG301   315.00     1.4420 ! TMC, yxu
CG331  NG311   255.00     1.4630 ! MGU2, methylguanidine2
CG331  OG301   360.00     1.4150 ! diethylether, alex
CG331  OG302   340.00     1.4300 ! PROT adm jr., 4/05/91, for PRES CG311 from methylacetate
CG331  OG303   340.00     1.4300 ! NA DMP, ADM Jr.
CG331  OG311   428.00     1.4200 ! PROT methanol vib fit EMB 11/21/89
CG331  OG312   450.00     1.3300 ! PROT methoxide 6-31+G* geom/freq, adm jr., 6/1/92
CG331  SG301   214.00     1.8160 ! PROT improved CSSC torsion in DMDS  5/15/92 (FL)
CG331  SG311   240.00     1.8160 ! PROT fitted to C-S s   9/26/92 (FL)
CG331  SG3O1   195.00     1.8370 ! MSNA, methyl sulfonate, xhe
CG331  SG3O2   210.00     1.7900 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; compromise between crystal and mp2; xxwy & xhe
CG331  SG3O3   240.00     1.8000 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
CG331  HGA3    322.00     1.1110 ! PROT alkane update, adm jr., 3/2/92
CG334  NG2O1   250.00     1.4800 ! NIME, nitromethane, abar
CG334  NG2P1   300.00     1.4530 ! RETINOL SCH2, Schiff's base, protonated #eq#
CG334  NG3P0   215.00     1.5100 ! LIPID tetramethylammonium
CG334  NG3P1   200.00     1.4800 ! FLAVOP PIP1,2,3
CG334  NG3P3   200.00     1.4800 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
CG334  HGA3    322.00     1.1110 ! PROT alkane update, adm jr., 3/2/92
CG334  HGP5    300.00     1.0800 ! LIPID tetramethylammonium
CG3AM0 NG301   235.00     1.4540 ! AMINE aliphatic amines
CG3AM0 HGAAM0  311.00     1.1110 ! AMINE aliphatic amines
CG3AM1 NG311   255.00     1.4630 ! AMINE aliphatic amines
CG3AM1 HGAAM1  313.80     1.0980 ! AMINE aliphatic amines
CG3AM2 NG321   263.00     1.4740 ! AMINE aliphatic amines
CG3AM2 HGAAM2  314.50     1.0856 ! AMINE aliphatic amines
CG3C31 CG3C31  240.00     1.5010 ! PROTMOD cyclopropane
CG3C31 CG3RC1  222.50     1.5240 ! CARBOCY carbocyclic sugars
CG3C31 OG3C31  220.00     1.4500 ! 1EOX, 1-ethylene oxide, sc & kevo
CG3C31 HGA1    340.00     1.0830 ! PROTMOD cyclopropane
CG3C31 HGA2    340.00     1.0830 ! PROTMOD cyclopropane
CG3C41 CG3C41  270.00     1.5400 ! CBU, cyclobutane, AZDO, 2-azetidinone, lsk
CG3C41 NG2R43  245.00     1.4500 ! AZDO, 2-azetidinone, kevo
CG3C41 HGA2    348.00     1.0930 ! CBU, cyclobutane, AZDO, 2-azetidinone, lsk
CG3C51 CG3C51  195.00     1.5180 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv
CG3C51 CG3C52  195.00     1.5180 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv
CG3C51 CG3C53  222.50     1.5000 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG3RC1  222.50     1.5240 ! CARBOCY carbocyclic sugars
CG3C51 NG2R51  220.00     1.4580 ! NA G/T/U
CG3C51 NG2R61  220.00     1.4560 ! NA A/C
CG3C51 NG2S0   320.00     1.4340 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 NG2S3   360.00     1.4620 ! NABAKB phosphoramidates
CG3C51 NG301   220.00     1.4560 ! NADH, NDPH; Kenno: reverted to "A/C" from par_all27_na.prm
CG3C51 NG321   263.00     1.4740 ! AMINE aliphatic amines
CG3C51 OG301   334.30     1.4110 ! THF2, THF-2'OMe, from Nucl. Acids, ed
CG3C51 OG303   340.00     1.4300 ! LIPID phosphate
CG3C51 OG311   428.00     1.4200 ! PROT methanol vib fit EMB 11/21/89
CG3C51 OG3C51  350.00     1.4250 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv
CG3C51 FGA1    420.00     1.3740 ! FLUROALK fluoroalkanes
CG3C51 HGA1    307.00     1.1000 ! THF, THF neutron diffr., 5/30/06, viv
CG3C51 HGA6    342.00     1.0828 ! T2FU, copied from FLUROALK fluoroalkanes by kevo
CG3C52 CG3C52  195.00     1.5300 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv; increased to 1.53 by kevo
CG3C52 CG3C53  222.50     1.5270 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C54  222.50     1.5370 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3RC1  222.50     1.5240 ! CARBOCY carbocyclic sugars
CG3C52 NG2R50  400.00     1.4700 !v 2IMI, 2-imidazoline; 2HPR, 2H-pyrrole, kevo
CG3C52 NG2R53  370.00     1.4500 ! 2PDO, 2-pyrrolidinone, kevo
CG3C52 NG2S0   320.00     1.4550 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 NG3C51  400.00     1.4780 ! PRLD, pyrrolidine; 2PRL, 2-pyrroline, kevo
CG3C52 OG3C51  350.00     1.4250 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv
CG3C52 HGA2    307.00     1.1000 ! THF, THF neutron diffr., 5/30/06, viv
CG3C53 NG2R61  220.00     1.4560 ! NA A/C
CG3C53 NG3P2   320.00     1.4850 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 OG3C51  240.00     1.4460 ! NA NA
CG3C53 HGA1    330.00     1.0800 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C54 CG3C54  210.00     1.5600 !~ 2IMP, 2-imidazoline.H+ ! RE-OPTIMIZE !!!, kevo
CG3C54 NG2R52  320.00     1.4600 ! 2IMP, 2-imidazoline.H+, kevo
CG3C54 NG3C51  235.00     1.4300 ! IMDP, imidazolidine ! partial dbl bond ==> RE-OPTIMIZE?, erh and kevo
CG3C54 NG3P2   320.00     1.5150 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 kenno: 1.502 --> 1.515 (CGenFF is not for peptides!)
CG3C54 HGA2    309.00     1.1110 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3RC1 CG3RC1  222.50     1.5230 ! CARBOCY carbocyclic sugars
CG3RC1 NG2R51  220.00     1.4580 ! CARBOCY carbocyclic sugars
CG3RC1 NG2R61  220.00     1.4560 ! CARBOCY carbocyclic sugars
CG3RC1 OG3C51  260.00     1.4200 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy
CG3RC1 HGA1    309.00     1.1110 ! CARBOCY carbocyclic sugars
NG2D1  NG2S1   550.00     1.3600 ! HDZ1, hydrazone model cmpd
NG2D1  HGP1    455.00     1.0000 ! MGU2, methylguanidine2
NG2O1  OG2N1   580.00     1.2250 ! NITB, nitrobenzene
NG2P1  HGP2    455.00     1.0000 ! RETINOL SCH2, Schiff's base, protonated
NG2R43 HGP1    403.00     1.0150 ! AZDO, 2-azetidinone, kevo
NG2R50 NG2R50  340.00     1.2900 ! OXAD, oxadiazole123
NG2R50 NG2R51  360.00     1.3550 ! PYRZ, pyrazole
NG2R50 NG3C51  420.00     1.4110 ! 2PRZ, 2-pyrazoline, kevo
NG2R50 OG2R50  280.00     1.3950 ! ISOX, isoxazole
NG2R50 SG2R50  270.00     1.7000 ! ISOT, isothiazole
NG2R51 HGP1    474.00     1.0100 ! NA G, adm jr. 11/97
NG2R52 HGP2    453.00     1.0000 ! PROT his, adm jr., 6/27/90
NG2R53 HGP1    470.00     1.0150 !470 440 *NEW* 2PDO, 2-pyrrolidinone, kevo
NG2R57 NG2R57  450.00     1.3650 ! 11BPO, 1,1-bipyrrole, lf
NG2R61 HGP1    474.00     1.0100 ! NA C,U, JWK
NG2R61 HGP2    474.00     1.0100 ! NA C,U, JWK
NG2R62 NG2R62  420.00     1.3200 ! PYRD, pyridazine
NG2S1  HGP1    440.00     0.9970 ! PROT Alanine Dipeptide ab initio calc's (LK)
NG2S2  HGP1    480.00     1.0000 ! PROT adm jr. 8/13/90 acetamide geometry and vibrations
NG2S3  PG1     180.00     1.7920 ! NABAKB phosphoramidates
NG2S3  SG3O1   224.00     1.7000 ! NMSM, N-methyl-sulfamate, my (QM: 1.74; Crystal: 1.637 1.665 1.656 1.672, aver: 1.658)
NG2S3  HGP1    432.50     1.0250 ! NABAKB phosphoramidates
NG2S3  HGP4    488.00     1.0000 ! NA A,C,G, JWK, adm jr. 7/24/91
NG311  SG3O2   235.00     1.6500 ! MMSM, N-methylmethanesulfonamide and other sulfonamides,(org 1.6950) compromise between crystal and mp2, xxwy
NG311  HGP1    442.00     1.0210 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy
NG311  HGPAM1  447.80     1.0190 ! AMINE aliphatic amines
NG321  SG3O2   240.00     1.6800 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; (org 1.730) compromise between crystal and mp2, xxwy
NG321  HGP1    454.00     1.0200 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy
NG321  HGPAM2  453.10     1.0140 ! AMINE aliphatic amines
NG331  HGPAM3  455.50     1.0140 ! AMINE aliphatic amines
NG3C51 NG3P2   270.00     1.4400 ! PRZP, Pyrazolidine.H+, kevo
NG3C51 HGP1    450.00     1.0180 ! PRLD, pyrrolidine; 2PRL, 2-pyrroline, kevo
NG3N1  NG3N1   355.00     1.4000 ! HDZN, hydrazine, ed
NG3N1  HGP1    437.00     1.0100 ! HDZN, hydrazine, ed
NG3P0  OG311   245.00     1.4000 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy
NG3P0  OG312   310.00     1.4000 ! TMAO, trimethylamine N-oxide, xxwy & ejd
NG3P1  HGP2    403.00     1.0400 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
NG3P2  HGP2    460.00     1.0060 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG3P3  HGP2    403.00     1.0400 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
OG2P1  PG0     580.00     1.4800 ! MP_0 reorganization, kevo
OG2P1  PG1     500.00     1.5100 ! MP_1 reorganization, kevo
OG2P1  PG2     400.00     1.5200 ! MP_2 reorganization, kevo
OG2P1  SG3O1   540.00     1.4480 ! LIPID methylsulfate
OG2P1  SG3O2   630.00     1.4400 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; compromise between crystal and mp2; xxwy & xhe
OG2P1  SG3O3   540.00     1.5300 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
OG303  PG0     230.00     1.6100 ! MP_0 reorganization, kevo
OG303  PG1     190.00     1.6500 ! MP_1 reorganization, kevo
OG303  PG2     150.00     1.6550 ! MP_2 reorganization, kevo
OG303  SG3O1   250.00     1.5750 ! LIPID methylsulfate
OG303  SG3O2   235.00     1.6000 ! MMST, methyl methanesulfonate, (org 1.640) compromise between crystal and mp2, xxwy
OG304  PG1     330.00     1.6750 ! PPI1, PPI2, METP reorganization, kevo ! pulls against attraction
OG304  PG2     300.00     1.7150 ! PPI1, METP reorganization, kevo ! pulls against very strong attraction
OG311  PG0     237.00     1.5800 ! NA MP_1, ADM Jr. !Reorganization:MP_0 RE-OPTIMIZE!
OG311  PG1     237.00     1.6100 ! MP_1 reorganization, kevo
OG311  HGP1    545.00     0.9600 ! PROT EMB 11/21/89 methanol vib fit; og tested on MeOH EtOH,...
!OGTIP3 HGTIP3  450.00     0.9572 ! PROT FROM TIPS3P GEOM
SG301  SG301   173.00     2.0290 ! PROT improved CSSC torsion in DMDS  5/15/92 (FL)
SG311  HGP3    275.00     1.3250 ! PROT methanethiol pure solvent, adm jr., 6/22/92
FGP1   ALG1    205.00     1.7260 ! aluminum tetrafluoride, ALF4, w/UB
!HGTIP3 HGTIP3    0.00     1.5139 ! PROT FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM)

!Following lines added from toppar_water_ions_1.inp
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
!
HT    HT      0.0       1.5139  ! from TIPS3P geometry (for SHAKE w/PARAM)
HT    OT    450.0       0.9572  ! from TIPS3P geometry
OX    HX    545.0       0.9700  ! hydroxide ion

!Following lines added from toppar_all36_lipid_prot_1.inp

S      CL       240.000      1.8160 ! from, CG331  SG311   240.00     1.8160 ! PROT fitted to C-S s   9/26/92 (FL)
S      CG321    198.000      1.8180 ! from, CG321  SG311, PROT fitted to C-S s   9/26/92 (FL) 
CG321    CTL1   222.500      1.5380 ! from, CTL1  CTL2, alkanes, 3/92

!Following lines added from par_all36_prot_arg0.prm
!atom type Kb          b0
!methylguanidine
!new parameters
CRN1   NRC4    500.00     1.3100 ! MGU1, methylguanidine
CRN1   NRN2    450.00     1.4400 ! MGU1, methylguanidine
!
CRN1   NRN1    500.00     1.4400 ! MGU2, methylguanidine2
CR33   NRN1    255.00     1.4630 ! MGU2, methylguanidine2
NRC4   HRP2    455.00     1.0000 ! MGU2, methylguanidine2
!transferred parameters
CR33   NRC4    310.00     1.4400 ! RETINOL SCH1, Schiff's base, deprotonated
CR33   HRA3    322.00     1.1110 ! PROT alkane update, adm jr., 3/2/92
NRN1   HRM1    447.80     1.0190 ! AMINE aliphatic amines
NRN2   HRM2    453.10     1.0140 ! AMINE aliphatic amines
NRN1   CT2     255.00     1.4630 ! MGU2, methylguanidine2
NRC4   CT2     310.00     1.4400 ! RETINOL SCH1, Schiff's base, deprotonated
!end methylguanidine


ANGLES
!Following lines added from par_all36m_prot.prm
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
!
H    NH2  CT1   50.000    111.00              ! From LSN HC-NH2-CT2
H    NH2  CT2   50.000    111.00              ! From LSN HC-NH2-CT2, Neutral Gly Nterminus
NH2  CT1  CT1   67.700    110.00              ! From LSN NH2-CT2-CT2
NH2  CT1  CT2   67.700    110.00              ! From LSN NH2-CT2-CT2
NH2  CT1  CT3   67.700    110.00              ! From LSN NH2-CT2-CT2
CT1  CD   OH1   55.000    110.50              ! From ASPP CT2-CD-OH1
CT3  CT1  CD    52.000    108.00              ! Ala cter
NH2  CT1  HB1   38.000    109.50   50.00   2.1400 ! From LSN NH2-CT2-HA
NH2  CT1  C     50.000    107.00              ! From ALA Dipep. NH1-CT2-C
NH2  CT2  C     50.000    107.00              ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus
!
!Indole/Tryptophan
CAI  CAI  CA    40.000    120.00   35.00   2.41620 ! from CA CA CA
CAI  CA   CA    40.000    120.00   35.00   2.41620 ! from CA CA CA
CPT  CA   CA    50.000    113.20 ! atm, methylindole, 1/17/04
CPT  CPT  CA    50.000    110.00 ! atm, methylindole, 1/17/04
CPT  CAI  CA    50.000    113.20 ! atm, methylindole, 1/17/04
CPT  CPT  CAI   50.000    110.00 ! atm, methylindole, 1/17/04
CPT  CY   CA    85.000    106.40   25.00   2.26100 ! atm, methylindole, 1/17/04
CPT  NY   CA    85.000    112.00 ! atm, methylindole, 1/17/04
CT2  CY   CA    30.000    127.00 ! atm, methylindole, CT3  CY   CA
CT2  CY   CPT   30.000    126.70 ! atm, methylindole, 1/17/04
CT3  CY   CA    30.000    127.00 ! atm, methylindole, CT3  CY   CA
CT3  CY   CPT   30.000    126.70 ! atm, methylindole, 1/17/04
CY   CPT  CA   130.000    133.50 ! atm, methylindole, 1/17/04
CY   CPT  CAI  130.000    133.50 ! atm, methylindole, 1/17/04
CY   CPT  CPT   85.000    108.00 ! atm, methylindole, 1/17/04
CY   CT2  CT1   58.350    114.00 ! from TRP crystal, JWK
CY   CT2  CT3   58.350    114.00 ! from TRP crystal, JWK
H    NY   CA    28.000    126.00 ! trp, adm jr., 12/30/91
H    NY   CAI   28.000    126.00 ! trp, adm jr., 12/30/91
H    NY   CPT   28.000    126.00 ! trp, adm jr., 12/30/91
HA2  CT2  CY    55.000    109.50 ! atm, methylindole, 1/17/04
HA3  CT3  CY    55.000    109.50 ! atm, methylindole, 1/17/04
HP   CA   CAI   30.000    120.00   22.00   2.15250 ! from HP CA CA
HP   CAI  CA    30.000    120.00   22.00   2.15250 ! from HP CA CA
HP   CA   CPT   30.000    122.00   22.00   2.14600 ! trp, adm jr., 12/30/91
HP   CAI  CPT   30.000    122.00   22.00   2.14600 ! from HP CA CPT
HP   CA   CY    32.000    125.00   25.00   2.17300 ! JWK 05/14/91 new theta0 and r0UB from indole
HP   CY   CA    32.000    126.40   25.00   2.18600 ! trp, adm jr., 12/30/91
HP   CY   CPT   32.000    126.40   25.00   2.25500 ! JWK 05/14/91 new theta0 and r0UB from indole
NY   CA   CY    85.000    110.50   25.00   2.24000 ! trp, adm jr., 12/30/91
NY   CA   HP    32.000    125.00   25.00   2.17700 ! JWK 05/14/91 new theta0 and r0UB from indole
NY   CPT  CA   130.000    129.50 ! atm, methylindole, 1/17/04
NY   CPT  CAI  130.000    129.50 ! atm, methylindole, 1/17/04
NY   CPT  CPT   95.000    107.40 ! atm, methylindole, 1/17/04
CA   CA   CA    40.000    120.00   35.00   2.41620 ! ALLOW   ARO
                ! JES 8/25/89
CE1  CE1  CT2    48.00    123.50   !
                ! for 2-butene, yin/adm jr., 12/95
CE1  CE1  CT3    48.00    123.50   ! 
		! for 2-butene, yin/adm jr., 12/95
CE1  CT2  CT3    32.00    112.20   ! 
		! for 1-butene; from propene, yin/adm jr., 12/95
CE2  CE1  CT2    48.00    126.00   ! 
		! for 1-butene; from propene, yin/adm jr., 12/95
CE2  CE1  CT3    47.00    125.20   ! 
		! for propene, yin/adm jr., 12/95
CP1  N    C      60.000   117.0000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP1  C      52.000   112.3000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP1  CC     52.000   112.3000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP1  CD     50.000   112.3000 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP2  CP1    70.000   108.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  CP2  CP2    70.000   108.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    C      60.000   117.0000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    CP1   100.000   114.2000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  NP   CP1   100.000   111.0000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CPH2 NR1  CPH1  130.000   107.5000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
CPH2 NR2  CPH1  130.000   104.0000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
CPH2 NR3  CPH1  145.000   108.0000 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
CT1  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
CT1  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT1  CT1  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 6/27/2012, for Thr with CT1 patch
CT1  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW ALI
                ! alkane update, adm jr., 3/2/92
CT1  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
                ! PARALLH19 (JES)
CT1  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT1  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
CT1  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
CT1  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
CT1  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
                ! NMA Vib Modes (LK)
CT2  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
                ! PARALLH19 (JES)
CT2  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
CT2  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
CT2  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT2A CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT2  CT1  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
CT2  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT2  CT2  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! from CT2  CT1  C, for lactams, adm jr.
CT2  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT3  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
CT2  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
CT2A CT2  CD     52.000   108.0000 ! for GLUP, ZHU
CT2  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
CT2  CT2  CT2   58.350    113.60   11.16   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT2  CT3  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
CT2  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
                ! 107.5->120.0 to make planar Arg (KK)
CT2  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
                ! NMA Vib Modes (LK)
CT2  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
                ! adm jr. 5/02/91, acetic acid pure solvent
CT3  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
                ! toluene, adm jr., 3/7/92
CT3  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
CT3  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
CT3  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/09/92, for ALA cter
CT3  CT1  CT1   53.350    108.50    8.00   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  CT1  CT2   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  CT1  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
                ! ethylbenzene, adm jr., 3/7/92
CT3  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
CT3  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
CT3  CT2  CT2   58.000    115.00    8.00   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  CT2  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CT3  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
                ! methylguanidinium, adm jr., 3/26/92
CT3  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
                ! NMA Vib Modes (LK)
CT3  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
                ! adm jr. 5/02/91, acetic acid pure solvent
CT3  S    CT2    34.000    95.0000 ! ALLOW   ALI SUL ION
                ! expt. MeEtS,    3/26/92 (FL)
H    NH1  C      34.000   123.0000 ! ALLOW   PEP POL ARO
                ! NMA Vib Modes (LK)
H    NH1  CT1    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
                ! NMA Vibrational Modes (LK)
H    NH1  CT2    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
                ! NMA Vibrational Modes (LK)
H    NH1  CT3    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
                ! NMA Vibrational Modes (LK)
H    NH2  CC     50.000   120.0000 ! ALLOW   POL PEP ARO
                ! his, adm jr. 8/13/90 acetamide geometry and vibrations
H    NH2  H      23.000   120.0000 ! ALLOW   POL
                ! adm jr. 8/13/90 acetamide geometry and vibrations
H    NR1  CPH1  30.000    125.50   20.00   2.15000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
H    NR1  CPH2  30.000    127.00   20.00   2.14000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
H    NR3  CPH1  25.000    126.00   15.00   2.13000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
H    NR3  CPH2  25.000    126.00   15.00   2.09000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
H    OH1  CA     65.000   108.0000 ! ALLOW   ALC ARO
                ! JES 8/25/89 phenol
H    OH1  CD     55.000   115.0000 ! ALLOW   ALC ARO PEP POL
                ! adm jr. 5/02/91, acetic acid pure solvent
H    OH1  CT1    57.500   106.0000 ! ALLOW   ALC ARO ALI
                ! methanol vib fit EMB 11/21/89
H    OH1  CT2    57.500   106.0000 ! ALLOW   ALC ARO ALI
                ! methanol vib fit EMB 11/21/89
H    OH1  CT3    57.500   106.0000 ! ALLOW   ALC ARO ALI
                ! methanol vib fit EMB 11/21/89
HA2  CP2  CP1   33.430    110.10   22.53   2.17900 ! ALLOW ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP2  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP2  CP3   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP2  HA2   35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP3  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP3  HA2   35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CS   CT3   34.600    110.10   22.53   2.17900 ! ALLOW SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA2  CS   HA2   35.500    108.40   14.00   1.77500 ! ALLOW SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA3  CS   HA3   35.500    108.40   14.00   1.77500 ! ALLOW SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA1  CT1  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
HA1  CT1  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
HA1  CT1  CT1   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA1  CT1  CT2   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA1  CT1  CT3   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA1  CT1  HA1   35.500    109.00    5.40   1.80200 ! TEST for test cpd
                ! based on HA   CT2  HA
HA2  CT2  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
HA2  CT2  CA     49.300   107.5000 ! ALLOW   ALI ARO
                ! PARALLH19 (JES)
HA2  CT2  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA2  CT2  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
HA2  CT2  CE1    45.00    111.50   ! 
		! for 1-butene; from propene, yin/adm jr., 12/95
HA2  CT2  CPH1   33.430   109.5000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
HA2  CT2  CT1   26.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
HA2  CT2  CT2   26.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA2  CT2  CT3   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA2  CT2  HA2   35.500    109.00    5.40   1.80200 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA3  CT3  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
HA3  CT3  CA     49.300   107.5000 ! ALLOW   ALI ARO
                ! toluene, adm jr. 3/7/92
HA3  CT3  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA3  CT3  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
HA3  CT3  CE1    42.00    111.50   ! 
		! for 2-butene, yin/adm jr., 12/95
HA3  CT3  CPH1   33.430   109.5000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
HA3  CT3  CS    34.600    110.10   22.53   2.17900 ! ALLOW SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA3  CT3  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
HA3  CT3  CT2   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA3  CT3  CT3   37.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA3  CT3  HA3   35.500    108.40    5.40   1.80200 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HE1  CE1  CE1    52.00    119.50   ! 
		! for 2-butene, yin/adm jr., 12/95
HE1  CE1  CE2    42.00    118.00   ! 
		! for propene, yin/adm jr., 12/95
HE1  CE1  CT2    40.00    116.00   ! 
		! for 1-butene; from propene, yin/adm jr., 12/95
HE1  CE1  CT3    22.00    117.00   ! 
		! for propene, yin/adm jr., 12/95
HE2  CE2  CE1    45.00    120.50   ! 
		! for propene, yin/adm jr., 12/95
HE2  CE2  CE2    55.50    120.50   ! 
		! for ethene, yin/adm jr., 12/95
HE2  CE2  HE2    19.00    119.00   ! 
		! for propene, yin/adm jr., 12/95
HB1  CP1  C      50.000   112.0000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CP1  CC     50.000   112.0000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CP1  CD     50.000   112.0000 ! ALLOW PEP POL PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CP1  CP2    35.000   118.0000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CT1  C      50.000   109.5000 ! ALLOW  PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB1  CT1  CC     50.000   109.5000 ! ALLOW  PEP POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HB1  CT1  CD     50.000   109.5000 ! ALLOW  PEP POL
                ! adm jr. 5/02/91, acetic acid pure solvent
HB1  CT1  CT1    35.000   111.0000 ! ALLOW  PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB1  CT1  CT2    35.000   111.0000 ! ALLOW  PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB1  CT1  CT3    35.000   111.0000 ! ALLOW  PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB2  CT2  C      50.000   109.5000 ! ALLOW  PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB2  CT2  CC     50.000   109.5000 ! ALLOW  PEP POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HB2  CT2  CD     50.000   109.5000 ! ALLOW  PEP POL
                ! adm jr. 5/02/91, acetic acid pure solvent
HB2  CT2  HB2    36.000   115.0000 ! ALLOW   PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HC   NC2  C      49.000   120.0000 ! ALLOW   POL PEP ARO
                ! 35.3->49.0 GUANIDINIUM (KK)
HC   NC2  CT2    40.400   120.0000 ! ALLOW   POL ALI
                ! 107.5->120.0 to make planar Arg (KK)
HC   NC2  CT3    40.400   120.0000 ! ALLOW   POL ALI
                ! methylguanidinium, adm jr., 3/26/92
HC   NC2  HC     25.000   120.0000 ! ALLOW   POL
                ! 40.0->25.0 GUANIDINIUM (KK)
HC   NH2  CT2    50.000   111.0000 ! ALLOW   POL
                ! from HC NH2 CT3, neutral glycine, adm jr.
HC   NH2  CT3    50.000   111.0000 ! ALLOW   POL
                ! methylamine geom/freq, adm jr., 6/2/92
HC   NH2  HC     39.000   106.5000 ! ALLOW   POL
                ! 40.0->25.0 GUANIDINIUM (KK)
HC   NH3  CT1   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
                ! new stretch and bend; methylammonium (KK 03/10/92)
HC   NH3  CT2   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
                ! new stretch and bend; methylammonium (KK 03/10/92)
HC   NH3  CT3   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
                ! new stretch and bend; methylammonium (KK 03/10/92)
HC   NH3  HC     44.000   109.5000 ! ALLOW   POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
HC   NP   CP1   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP3   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   HC     51.000   107.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HP   CA   CA    30.000    120.00   22.00   2.15250 ! ALLOW   ARO
                ! JES 8/25/89 benzene
HR1  CPH1 CPH1  22.000    130.00   15.00   2.21500 ! ALLOW ARO
                ! adm jr., 6/27/90, his
HR3  CPH1 CPH1  25.000    130.00   20.00   2.20000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HS   S    CT2    38.800    95.0000 ! ALLOW   SUL ION ALI
                ! methanethiol pure solvent, adm jr., 6/22/92
HS   S    CT3    43.000    95.0000 ! ALLOW   SUL ION ALI
                ! methanethiol pure solvent, adm jr., 6/22/92
N    C    CP1    20.000   112.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT1    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT2    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT3    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP1  C      50.000   108.2000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP1  CC     50.000   108.2000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP1  CD     50.000   108.2000 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP1  CP2    70.000   110.8000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP1  HB1    48.000   112.0000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP3  CP2    70.000   110.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CP3  HA2    48.000   108.0000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NC2  C    NC2   40.000    120.00   70.00   2.31
                ! mp2/6-311g** mgua vib data, adm jr., 1/04
                ! N-N distances: 2.29001, 2.31146, 2.33240
NC2  CT2  CT2    67.700   107.5000 ! ALLOW   ALI POL
                ! arg, (DS)
NC2  CT2  HA2    56.500   107.5000 ! ALLOW   ALI POL
                ! mp2/6-311g** mgua vib data, adm jr., 1/04
NC2  CT3  HA3    56.5000   107.5000 ! ALLOW   ALI POL
                ! mp2/6-311g** mgua vib data, adm jr., 1/04
NH1  C    CP1    80.000   116.5000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CT1    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
                ! NMA Vib Modes (LK)
NH1  C    CT2    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
                ! NMA Vib Modes (LK)
NH1  C    CT3    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
                ! NMA Vib Modes (LK)
NH1  CT1  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT1  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
NH1  CT1  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 5/02/91, acetic acid pure solvent
NH1  CT1  CT1    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT1  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT1  CT3    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT1  HB1    48.000   108.0000 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT2  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT2  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 5/20/92, for asn,asp,gln,glu and cters
NH1  CT2  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 5/02/91, acetic acid pure solvent
NH1  CT2  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
                ! from NH1  CT1  CT2, for lactams, adm jr.
NH1  CT2  HA2    51.500   109.5000 ! ALLOW   ALI PEP POL ARO
                ! from NH1  CT3  HA, for lactams, adm jr.
NH1  CT2  HB2    48.000   108.0000 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  CT3  HA3    51.500   109.5000 ! ALLOW   ALI PEP POL ARO
                ! NMA crystal (JCS)
NH2  CC   CP1    80.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CT1   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 8/13/90 acetamide geometry and vibrations
NH2  CC   CT2   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 8/13/90 acetamide geometry and vibrations
NH2  CC   CT3   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 8/13/90 acetamide geometry and vibrations
NH2  CC   HA1   44.000    111.00   50.00   1.98000 ! ALLOW POL
                ! adm jr., 5/13/91, formamide geometry and vibrations
NH2  CT2  HB2   38.000    109.50   50.00   2.14000
                !from NH2  CT3  HA, neutral glycine, adm jr.
NH2  CT2  CD    52.000   108.0000
                !from CT2 CT2 CD, neutral glycine, adm jr.
NH2  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
                !from NH3  CT2  CT2, neutral lysine
NH2  CT2  HA2   38.000    109.50   50.00   2.14000
                !from NH2  CT3  HA, neutral lysine
NH2  CT3  HA3   38.000    109.50   50.00   2.14000 ! ALLOW POL
                ! methylamine geom/freq, adm jr., 6/2/92
NH3  CT1  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
                ! new aliphatics, adm jr., 2/3/92
NH3  CT1  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
NH3  CT1  CT1    67.700   110.0000 ! ALLOW   ALI POL
                ! new aliphatics, adm jr., 2/3/92
NH3  CT1  CT2    67.700   110.0000 ! ALLOW   ALI POL
                ! new aliphatics, adm jr., 2/3/92
NH3  CT1  CT3    67.700   110.0000 ! ALLOW   ALI POL
                ! new aliphatics, adm jr., 2/3/92
NH3  CT1  HB1    51.500   107.5000 ! ALLOW   ALI POL PEP
                ! new aliphatics, adm jr., 2/3/92
NH3  CT2  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
                ! alanine (JCS)
NH3  CT2  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
NH3  CT2  CD     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
                ! adm jr. 5/02/91, acetic acid pure solvent
NH3  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
                ! methylammonium
NH3  CT2  CT3    67.700   110.0000 ! ALLOW   ALI POL
                ! ethylammonium
NH3  CT2  HA2   45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
NH3  CT2  HB2    51.500   107.5000 ! ALLOW   ALI POL PEP
                ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
NH3  CT3  HA3   45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
                ! new stretch and bend; methylammonium (KK 03/10/92)
NP   CP1  C      50.000   106.0000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP1  CC     50.000   106.0000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP1  CD     50.000   106.0000 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP1  CP2    70.000   108.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP1  HB1    51.500   107.5000 ! ALLOW ALI POL PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP3  CP2    70.000   108.5000 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP3  HA2    51.500   109.1500 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NR1  CPH1 CPH1  130.000   106.0000 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR1  CPH1 CT2    45.800   124.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
NR1  CPH1 CT3    45.800   124.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
NR1  CPH1 HR3   25.000    124.00   20.00   2.14000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
NR1  CPH2 HR1   25.000    122.50   20.00   2.14000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR2  CPH1 CPH1  130.000   110.0000 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR2  CPH1 CT2    45.800   120.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
NR2  CPH1 HR3   25.000    120.00   20.00   2.14000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
NR2  CPH2 HR1   25.000    125.00   20.00   2.12000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR2  CPH2 NR1   130.000   112.5000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH1 CPH1  145.000   108.0000 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR3  CPH1 CT2    45.800   122.0000 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
NR3  CPH1 HR1   22.000    122.00   15.00   2.18000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH2 HR2   32.000    126.00   25.00   2.14000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH2 NR3   145.000   108.0000 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
O    C    CP1    80.000   118.0000 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    CT1    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    CT2    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    CT3    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    H      50.000   121.7000 ! ALLOW   PEP POL ARO
                ! acetaldehyde (JCS)
O    C    N      80.000   122.5000 ! ALLOW PRO PEP POL ARO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    NH1    80.000   122.5000 ! ALLOW   PEP POL ARO
                ! NMA Vib Modes (LK)
O    CC   CP1    80.000   118.0000 ! ALLOW ALI PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    CC   CT1   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/10/91, acetamide update
O    CC   CT2   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/10/91, acetamide update
O    CC   CT3   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/10/91, acetamide update
O    CC   HA1    44.000   122.0000 ! ALLOW POL
                ! adm jr., 5/13/91, formamide geometry and vibrations
O    CC   NH2   75.000    122.50   50.00   2.37000 ! ALLOW   POL PEP ARO
                ! adm jr. 4/10/91, acetamide update
OB   CD   CP1   70.000    125.00   20.00   2.44200 ! ALLOW ALI PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OB   CD   CT1   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
OB   CD   CT2   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
OB   CD   CT3   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 5/02/91, acetic acid pure solvent
OC   CA   CA     40.000   120.0000 ! ALLOW  POL ARO
                ! adm jr. 8/27/91, phenoxide
OC   CC   CP1   40.000    118.00   50.00   2.38800 ! ALLOW ALI PEP POL ARO ION PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OC   CC   CT1   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
                ! adm jr. 7/23/91, correction, ACETATE (KK)
OC   CC   CT2   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
                ! adm jr. 7/23/91, correction, ACETATE (KK)
OC   CC   CT3   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
                ! adm jr. 7/23/91, correction, ACETATE (KK)
OC   CC   OC   100.000    124.00   70.00   2.22500 ! ALLOW   POL ION PEP ARO
                ! adm jr. 7/23/91, correction, ACETATE (KK)
OC   CT2  CT3    65.000   122.0000 ! ALLOW  ALC
                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
OC   CT2  HA2    65.000   118.3000 ! ALLOW  ALC
                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
OC   CT3  HA3    65.000   118.3000 ! ALLOW  ALC
                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
OH1  CA   CA     45.200   120.0000 ! ALLOW   ARO ALC
                ! PARALLH19 WITH [122.3] (JES)
OH1  CD   CT2    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
                ! adm jr, 10/17/90, acetic acid vibrations
OH1  CD   CT3    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
                ! adm jr, 10/17/90, acetic acid vibrations
OH1  CD   OB    50.000    123.00  210.00   2.26200 ! ALLOW   PEP POL ARO ALC
                ! adm jr, 10/17/90, acetic acid vibrations
OH1  CT1  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT1  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT1  HA1    45.900   108.8900 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT2  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT2  CT2    75.700   110.1000 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT2  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT2  HA2    45.900   108.8900 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OH1  CT3  HA3    45.900   108.8900 ! ALLOW   ALI ALC ARO
                ! MeOH, EMB, 10/10/89
OS   CD   CP1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OS   CD   CT1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
OS   CD   CT2   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
OS   CD   CT3   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
OS   CD   OB    90.000    125.90  160.00   2.25760 ! ALLOW  PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
OS   CT2  HA2    60.000   109.5000 ! ALLOW PEP POL
                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
OS   CT3  HA3    60.000   109.5000 ! ALLOW PEP POL
                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
S    CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
                ! as in expt.MeEtS & DALC crystal,  5/15/92
S    CT2  CT2    58.000   114.5000 ! ALLOW   ALI SUL ION
                ! expt. MeEtS,     3/26/92 (FL)
S    CT2  CT3    58.000   114.5000 ! ALLOW   ALI SUL ION
                ! expt. MeEtS,     3/26/92 (FL)
S    CT2  HA2    46.100   111.3000 ! ALLOW   ALI SUL ION
                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
S    CT3  HA3    46.100   111.3000 ! ALLOW   ALI SUL ION
                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
SM   CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
                ! as in expt.MeEtS & DALC crystal,  5/15/92
SM   CT2  CT3    58.000   112.5000 ! ALLOW   ALI SUL ION
                ! diethyldisulfide, as in expt.MeEtS & DALC crystal,  5/15/92
SM   CT2  HA2    38.000   111.0000 ! ALLOW   ALI SUL ION
                ! new S-S atom type 8/24/90
SM   CT3  HA3    38.000   111.0000 ! ALLOW   ALI SUL ION
                ! new S-S atom type 8/24/90
SM   SM   CT2    72.500   103.3000 ! ALLOW   ALI SUL ION
                ! expt. dimethyldisulfide,    3/26/92 (FL)
SM   SM   CT3    72.500   103.3000 ! ALLOW   ALI SUL ION
                ! expt. dimethyldisulfide,    3/26/92 (FL)
SS   CS   CT3    55.000   118.0000 ! ALLOW SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
SS   CS   HA2    40.000   112.3000 ! ALLOW SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
SS   CS   HA3    40.000   112.3000 ! ALLOW SUL
                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
O    CD   HR1    75.000   121.0000 ! acetaldehyde, benzaldehyde, 3ALP, retinal
!For GLU/HSP, Zhu
NH1  CT1  CT2A   70.000   113.5000 ! from NH1  CT1  CT2
HB1  CT1  CT2A   35.000   111.0000 ! from HB1  CT1  CT2
CT2A CT1  C      52.000   108.0000 ! from CT2  CT1  C
CT1  CT2A HA2    26.500   110.1000  22.53   2.17900 ! from HA2  CT2  CT1
CT1  CT2A CT2    58.350   113.5000  11.16   2.56100 ! from CT2  CT2  CT1
HA2  CT2A HA2    35.500   109.0000   5.40   1.80200 ! from HA2  CT2  HA2
HA2  CT2A CT2    26.500   110.1000  22.53   2.17900 ! from HA2  CT2  CT2
CT2A CT2  HA2    26.500   110.1000  22.53   2.17900 ! from HA2  CT2  CT2
CT2A CT2  CC     52.000   108.0000 ! from CT2  CT2  CC
CT1  CT2A CPH1   58.350   113.0000 ! from CT1  CT2  CPH1 
HA2  CT2A CPH1   33.430   109.5000 ! from HA2  CT2  CPH1
CT2A CPH1 CPH1   45.800   130.0000 ! from CT2  CPH1 CPH1
CT2A CPH1 NR3    45.800   122.0000 ! from NR3  CPH1 CT2
!ASP, CT2->CT2A, jshim
CT1  CT2A CC     52.000   108.0000 ! from CT1  CT2  CC
HA2  CT2A CC     33.000   109.5000  30.00   2.16300 ! from HA2  CT2  CC
OC   CC   CT2A   40.000   118.0000  50.00   2.38800 ! from OC   CC   CT2
NH3  CT1  CT2A   67.700   110.0000 ! from NH3  CT1  CT2
CT2A CT1  CD     52.000   108.0000 ! from CT2  CT1  CD
! RESI CYSM and PRES CYSD
NH2  CT1  CS     67.700   110.0000 ! from NH2  CT1  CT2 , kevo
CS   CT1  C      52.000   108.0000 ! from CT2  CT1  C   , kevo
CS   CT1  CC     52.000   108.0000 ! from CT2  CT1  CC  , kevo
CS   CT1  CD     52.000   108.0000 ! from CT2  CT1  CD  , kevo
HB1  CT1  CS     35.000   111.0000 ! from HB1  CT1  CT2 , kevo
NH1  CT1  CS     70.000   113.5000 ! from NH1  CT1  CT2 , kevo
NH3  CT1  CS     67.700   110.0000 ! from NH3  CT1  CT2 , kevo
SS   CS   CT1    55.000   118.0000 ! from SS   CS   CT3 , kevo
HA2  CS   CT1    34.600   110.10    22.53   2.17900 ! from HA2 CS CT3 to be consistent with SS CS CT1, kevo
! PRES SERD
OC   CT2  CT1    65.000   122.0000 ! from OC   CT2  CT3 , kevo

!Following lines added from par_all36_na.prm
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
!
! angle parameters have been rearranged based on model 
! compounds and functional groups.  Additional angle 
! parameters follow sorted based on the central atom
!
!2-(aminobutyl)-1,3-propandiol terms
CN7  CN8  CN8      58.35    113.60   11.16   2.561 !alkane
CN8  CN7  CN8      58.35    113.60   11.16   2.561 !alkane
CN8  CN8  CN8      58.35    113.60   11.16   2.561 !alkane
HN1  NN6  CN8      30.00    109.50   20.00   2.074 !methylammonium
NN6  CN8  HN8      45.00    107.50   35.00   2.101 !methylammonium
CN7  CN8  ON2     115.00    109.70  !DNA exocyclic angles
NN6  CN8  CN8      67.70    110.00  !methylammonium
HN1  NN6  HN1      44.00    109.50  !methylammonium
!abasic propyl linkage
ON2  CN8  CN8     115.0     109.7   !DNA exocyclic angles
!abasic deoxynucleoside
CN7  ON6  CN8B    110.0     109.0
ON6  CN8B CN8      90.0     106.0
CN8B CN8  CN7      80.0     106.0
ON6  CN8B HN8      45.2     107.24 !
HN8  CN8B CN8      34.53    110.10  22.53   2.179 ! alkane
HN8  CN8  CN8B     34.53    110.10  22.53   2.179 ! alkane

! pyrmidines
!@@@@@@@@ Adenine
! ade 6-mem ring
CN2  NN3A CN4     90.0     117.8  !6R) adm jr. 11/97
NN3A CN4  NN3A    60.0     133.0  !6R)
CN4  NN3A CN5     90.0     110.1  !6R)
CN5  CN5  NN3A    60.0     127.4  !6R) bridgeC4
CN2  CN5  CN5     60.0     121.0  !6R) bridgeC5
CN5  CN2  NN3A    60.0     110.7  !6R)
CN5  CN5  NN2    100.0     105.7  !5R) bridgeC4
CN5  CN5  NN4    100.0     110.0  !5R) bridgeC5
CN4  NN4  CN5    120.0     104.6  !5R)
NN2  CN4  NN4    100.0     113.4  !5R)
CN4  NN2  CN5    100.0     106.3  !5R)
NN2  CN5  NN3A   100.0     126.9  !bridgeC4
CN2  CN5  NN4    100.0     129.0  !bridgeC5
HN3  CN4  NN3A    38.0     113.5  !h2
NN3A CN2  NN1     50.0     130.7  !n6
CN5  CN2  NN1     50.0     118.6  !
CN2  NN1  HN1     40.0     121.5  !h61,h62, C,A,G
HN1  NN1  HN1     31.0     117.0  !C,A,G
NN4  CN4  HN3     39.0     124.8  !h8, G,A
NN2  CN4  HN3     39.0     121.8  !
CN5  NN2  HN2     30.0     129.4  !h9
CN4  NN2  HN2     30.0     125.0  !
!@@@@@@@@ Guanine
! gua 6-mem ring
CN1  NN2G CN2     70.0     131.1  !6R)G, adm jr. 11/97
NN2G CN2  NN3G    70.0     122.2  !6R)
CN2  NN3G CN5     90.0     109.4  !6R)
CN5G CN5  NN3G    70.0     129.9  !6R) bridgeC4
CN1  CN5G CN5     70.0     119.6  !6R) bridgeC5
CN5G CN1  NN2G    70.0     107.8  !6R)
CN5G CN5  NN2B   100.0     104.6  !5R) bridgeC4
CN5  CN5G NN4    100.0     111.4  !5R) bridgeC5
CN4  NN4  CN5G   120.0     103.8  !5R)
NN2B CN4  NN4    100.0     113.0  !5R)
CN4  NN2B CN5    100.0     107.2  !5R)
NN2B CN5  NN3G   140.0     125.5  ! bridgeC4
CN1  CN5G NN4    125.0     129.0  ! bridgeC5
CN1  NN2G HN2     45.0     113.3  ! h1
CN2  NN2G HN2     45.0     115.6  !
NN1  CN2  NN2G    95.0     115.4  ! n2 
NN1  CN2  NN3G    95.0     122.4  !
NN2G CN1  ON1     50.0     127.5  ! o6
CN5G CN1  ON1     50.0     124.7  !
HN3  CN4  NN2B    40.0     122.2  ! h8 (NN4 CN4 HN3 124.8)
CN4  NN2B HN2     30.0     124.6  ! h9
CN5  NN2B HN2     30.0     129.3  !
!@@@@@@@@ Cytosine
! cyt 6-mem ring
CN1  NN2  CN3     50.0     124.1  !C, adm jr. 11/97
NN2  CN1  NN3     50.0     116.8  !C
CN1  NN3  CN2     85.0     119.1  !C
CN3  CN2  NN3     85.0     119.3  !C
CN2  CN3  CN3     85.0     117.8  !C
CN3  CN3  NN2     85.0     122.9  !C
CN1  NN2  HN2     37.0     121.2  !C, h1
CN3  NN2  HN2     37.0     114.7  !C
NN2  CN1  ON1C   130.0     119.4  !C, o2
NN3  CN1  ON1C   130.0     123.8  !C
NN3  CN2  NN1     81.0     122.3  !C, n4
CN3  CN2  NN1     81.0     118.4  !C
CN2  CN3  HN3     38.0     120.1  !C h5
CN3  CN3  HN3     38.0     122.1  !C,U
HN3  CN3  NN2     44.0     115.0  !C, h6
!@@@@@@@@ Uracil
! ura 6-mem ring
CN1T NN2B CN3     70.0     122.0  !U, adm jr. 11/97
NN2B CN1T NN2U    50.0     114.0  !U
CN1T NN2U CN1     50.0     130.2  !U
NN2U CN1  CN3     70.0     112.6  !U
CN1  CN3  CN3    100.0     117.6  !U
CN3  CN3  NN2B   100.0     123.6  !U
CN1T NN2B HN2     40.5     122.0  !U, h1
CN3  NN2B HN2     32.0     116.0  !U
NN2B CN1T ON1    100.0     121.6  !U, o2
NN2U CN1T ON1    100.0     124.4  !U
CN1T NN2U HN2     40.5     114.4  !U, h3
CN1  NN2U HN2     40.5     115.4  !U
NN2U CN1  ON1    100.0     121.9  !U, o4
CN3  CN1  ON1    100.0     125.5  !U, 
CN1  CN3  HN3     30.0     120.3  !U, h5
HN3  CN3  NN2B    30.0     114.3  !U, h6
! thymine 6-mem ring (unique from ura)
CN3T CN1 NN2U     70.0     113.5  !T, adm jr. 11/97
CN1  CN3T CN3    120.0     116.7  !T
CN3T CN3  NN2B   120.0     123.6  !125.3  !T
CN3T CN1  ON1    100.0     124.6  !T, o4
CN1  CN3T CN9     38.0     118.7  !T, c5 methyl
CN3  CN3T CN9     38.0     124.6  !T
CN3T CN3  HN3     30.0     122.1  !T, h6
! base to methyl connection 
CN1T NN2B CN9     70.0     116.0  !1-M-T/U, adm jr. 
CN3  NN2B CN9     70.0     122.0  !1-M-T/U, adm jr. 7/24/91
CN1  NN2  CN9     70.0     115.4  !1-M-C, adm jr. 
CN3  NN2  CN9     70.0     120.5  !1-M-C, adm jr. 7/24/91
CN5  NN2  CN9     70.0     125.9  !9-M-A, adm jr.
CN4  NN2  CN9     70.0     127.8  !9-M-A, adm jr.
CN5  NN2B CN9     70.0     125.9  !9-M-G, adm jr.
CN4  NN2B CN9     70.0     126.9  !9-M-G, adm jr.
CN5  NN2B CN8     70.0     125.9  !9-E-G, adm jr.
CN4  NN2B CN8     70.0     126.9  !9-E-G, adm jr.
NN2B CN8  CN9     70.0     113.7  !9-E-G, adm jr.
!===== For glycosydic linkage, base to c1'
CN1T NN2B CN7B    45.0     118.4  !U/T, FC from A
CN3  NN2B CN7B    45.0     119.6  !U/T
CN1  NN2  CN7B    45.0     120.0  !C, FC from A
CN3  NN2  CN7B    45.0     115.9  !C
CN5  NN2  CN7B    45.0     126.1  !A
CN4  NN2  CN7B    45.0     127.6  !A
CN5  NN2B CN7B    45.0     126.5  !G
CN4  NN2B CN7B    45.0     126.3  !G
ON6  CN7B NN2    110.0     108.0  !C/A DNA
ON6B CN7B NN2    110.0     112.0  !C/A RNA
CN8  CN7B NN2    110.0     113.7  !C/A
CN7B CN7B NN2    110.0     111.0  !C/A, RNA
ON6  CN7B NN2B   110.0     108.0  !T/U/G (DNA) FC from A
ON6B CN7B NN2B   110.0     112.0  !T/U/G (RNA) FC from A
CN8  CN7B NN2B   110.0     113.7  !T/U/G 
CN7B CN7B NN2B   110.0     111.0  !T/U/G, RNA 
HN7  CN7B NN2     43.0     111.0  !
HN7  CN7B NN2B    43.0     111.0  !From HN7  CN7B NN2
!===== End of glycosydic linkage
! remaining terms ordered based on central atom
CN9  CN8  HN8     34.6     110.10  22.53 2.179 ! Alkanes, sacred
CN9  CN7  HN7     34.6     110.10  22.53 2.179 ! Alkanes, sacred
HN8  CN8  NN2     33.43    110.1  !FOR 9-M-ADE(THY), ADM
HN8  CN8  ON5     45.9     108.89 !RIBOSE, Adm Jr. MeOH
CN3  CN9  HN9     33.43    110.10  22.53 2.179 ! Alkanes, sacred
CN3T CN9  HN9     33.43    110.10  22.53 2.179 ! Alkanes, sacred
CN8  CN9  HN9     34.60    110.10  22.53 2.179 ! Alkanes, sacred
HN9  CN9  CN7     33.43    110.1   22.53 2.179 ! Alkanes, sacred
HN9  CN9  NN2     33.43    110.1  !FOR 9-M-A(T), adm jr.
HN9  CN9  NN2B    33.43    110.1  !FOR 9-M-G(C), adm jr.
HN8  CN8  NN2B    33.43    110.1  !FOR 9-E-G, adm jr.
HN9  CN9  ON2     60.0     109.5  !DMP, ADM Jr.
!HN1  NN5  HN1     39.0     106.0  ! sugar model, adm jr.
CN9  ON2  P       20.0     120.0  35.   2.33 !DMP, ADM Jr.
HN4  ON4  P       30.0     115.0  40.0  2.35 !MP_1, ADM Jr. 
HN4  ON4  P2      30.0     115.0  40.0  2.35 !MP_1, ADM Jr. , adm, 2011 DNA update
HN5  ON5  CN8     57.5     106.0  !RIBOSE, Adm Jr. MeOH
HN5  ON5  CN9     57.5     106.0  !RIBOSE, Adm Jr. MeOH
ON2  P    ON2     80.0     104.3  !DMP, ADM Jr.
ON2  P2   ON2     80.0     104.3  !DMP, ADM Jr., adm, 2011 DNA update
ON2  P    ON4     48.1     108.0  !MP_1, ADM Jr.
ON2  P2   ON4     48.1     108.0  !MP_1, ADM Jr., adm, 2011 DNA update
ON3  P    ON4     98.9     108.23 !MP_1, ADM Jr.
ON3  P2   ON4     98.9     108.23 !MP_1, ADM Jr., adm, 2011 DNA update
ON4  P    ON4     98.9     104.0  !MP_0, ADM Jr.
ON4  P2   ON4     98.9     104.0  !MP_0, ADM Jr., adm, 2011 DNA update
CN7  CN8  ON5     75.7     110.10 !RIBOSE, adm jr. MeOH
HN9  CN9  HN9     35.500   108.40  5.40 1.802 !alkane update, adm jr. 3/2/92
!@@@@@@@@@ Beginning of endocyclic valence angles for regular DNA @@@@@@@
CN7  ON6  CN7B    110.0    108.0   ! NF, 11/97, C4'O4'C1'
ON6  CN7B CN8      90.0    102.0   ! NF, 11/97, C4'O4'C1' 
CN7B CN8  CN7      80.00   100.0   ! NF, 11/97, C1'C2'C3'
CN8  CN7  CN7      60.00   102.0   8.0   2.561  !NF, 11/97, C2'C3'C4'
CN9  CN7  CN7      60.00   102.0   8.0   2.561  !for 5MET, adm jr.
CN7  CN7  ON6     100.0    104.0   ! NF, 11/97, C3'C4'O4'
HN7  CN7  ON6      45.2    107.24  ! 
HN7  CN7B ON6      45.2    107.24  ! 
HN7  CN7  CN7      40.0    108.00  !
CN7B CN8  HN8      33.4    110.10  22.53   2.179 ! following terms directly
CN8  CN7B HN7      33.4    110.10  22.53   2.179 ! from alkanes
HN7  CN7  CN8      34.5    110.1   22.53   2.179 ! 
HN8  CN8  CN7      34.53   110.10  22.53   2.179 ! 
HN8  CN8  CN8      34.53   110.10  22.53   2.179 ! 
HN8  CN8  HN8      35.5    109.00   5.40   1.802 ! 
HN7  CN7  HN7      35.5    109.00   5.40   1.802 !
!@@@@@@@@@ End of endocyclic valence angles for regular DNA @@@@@@@

!@@@@@@@@@ Beginning of endocyclic valence angles for regular RNA @@@@@@@
CN7  ON6B CN7B    110.0    115.0   ! From CN7  ON6  CN7B
CN7  CN7  ON6B    100.0    110.0   ! From CN7  CN7  ON6
ON6B CN7B CN7B     90.0    106.0   ! 030998 
CN7B CN7B CN7     110.0     96.0   ! 
CN7B CN7  CN7      60.0    100.0    8.00   2.561  !NF, 11/97, C2'C3'C4'
HN7  CN7  ON6B     45.2    107.24  !
HN7  CN7B ON6B     45.2    107.24  !
CN7B CN7B HN7      33.4    110.10  22.53   2.179 ! following terms directly
HN7  CN7B HN7      35.5    109.00   5.40   1.802 !
!@@@@@@@@@ End of endocyclic valence angles for regular RNA @@@@@@@

!@@@@@@@@@ Beginning of exocyclic valence angles for regular DNA @@@@@@@
ON6  CN7  CN8B     90.0    108.2  !NF, 11/97, O4'C4'C5'
ON6  CN7  CN9      90.0    108.2  !for 5MET, adm jr.
CN7  CN7  CN8B     45.0    110.0  !NF, 11/97, C3'C4'C5'
CN8  CN7  CN8B    58.35    113.60 11.16 2.561 ! from alkane, 25P1
CN7  CN8B ON2      70.0    108.4  !NF, 11/97, C4'C5'O5'
CN7  CN7  ON2     115.0    109.7  !NF, 11/97, C4'C3'O3'
CN7B CN7B ON2     115.0    109.7  !NF, 11/97, C4'C3'O3' for NADPH and bkbmod
CN8  CN7  ON2     115.0    109.7  !NF, 11/97, C2'C3'O3'
CN8B ON2  P        20.0    120.0   35.00   2.33 !NF, 11/97, C5'O5'P
CN8B ON2  P2       20.0    120.0   35.00   2.33 !NF, 11/97, C5'O5'P, adm, 2011 DNA update
CN7  ON2  P        20.0    120.0   35.00   2.33 !NF, 11/97, C3'O3'P
CN7  ON2  P2       20.0    120.0   35.00   2.33 !NF, 11/97, C3'O3'P, adm, 2011 DNA update
CN7B ON2  P        20.0    120.0   35.00   2.33 !NF, 11/97, C3'O3'P, for NADPH and bkbmod
CN7B ON2  P2       20.0    120.0   35.00   2.33 !NF, 11/97, C3'O3'P, for NADPH and bkbmod, adm, 2011 DNA update
! sugar
HN7  CN7  CN8B     34.5    110.1   22.53   2.179 ! From HN7  CN7  CN8
HN8  CN8B ON2      60.0    109.5  ! From HN7  CN8  ON2
HN5  ON5  CN8B     57.5    106.0  ! From HN5  ON5  CN8
HN8  CN8B HN8      35.5    109.0    5.40   1.802  ! Alkanes, sacred
HN8  CN8B CN7      34.53   110.1   22.53   2.179  ! Alkanes, sacred
HN7  CN7  ON2      60.0    109.5  !DMP, adm jr. from HN7  CN8  ON2
HN7  CN7B ON2      60.0    109.5  !DMP, adm jr. from HN7  CN8  ON2, for NADPH and bkbmod
!===== For 5ter patch:
CN7  CN8B ON5      75.7    110.10 ! From CN7  CN8B  ON5
CN8B CN7  ON5      90.0    108.2  ! phosphoramidate, carbocyclic
HN8  CN8B ON5      45.9    108.89 ! From HN7  CN8  ON5
!===== For 3ter patch:
ON5  CN7  CN8      75.7    110.0  ! from CHARMM22
ON5  CN7  CN7      75.7    110.1  ! 
HN7  CN7  ON5      60.0    109.5  ! 
HN5  ON5  CN7      57.5    109.0  ! 
!@@@@@@@@@ End of exocyclic valence angles for regular DNA @@@@@@@

!@@@@@@@@@ Beginning of exocyclic valence angles for regular RNA @@@@@@@
!O4'-C4'-C5'
ON6B CN7  CN8B     90.0    108.2  ! 
ON6B CN7  CN9      90.0    108.2  ! for 5MET patch, adm jr.
!O3'-C3'-C2'
ON2  CN7  CN7B     90.0    110.0  !
ON5  CN7  CN7B     90.0    110.0  ! From ON5  CN7  CN8
!O2'-C2'-C1'
ON5  CN7B CN7B     80.0    108.4  ! 
!O2'-C2'-C3'
ON5  CN7B CN7      90.0    108.0  ! 
HN7  CN7B ON5      60.0    109.5  !
HN5  ON5  CN7B     57.5    109.0  !
HN7  CN7B CN7      34.53   110.10  22.53   2.179
HN7  CN7  CN7B     34.53   110.10  22.53   2.179

!@@@@@@@@@ End of exocyclic valence angles for regular RNA @@@@@@@

!@@@@@@@@@ Beginning of angles for the nucleotide analogue @@@@@@@
CN8  ON2  P        20.0    120.0  35.   2.33 !DMP, adm jr.
CN8  ON2  P2       20.0    120.0  35.   2.33 !DMP, adm jr., adm 2011 DNA update
!@@@@@@@@@ End of angles for the nucleotide analogue @@@@@@@
ON2  P    ON3      98.9    111.6  !DMP, adm jr.
ON2  P2   ON3      98.9    111.6  !DMP, adm jr., adm, 2011 DNA update
ON3  P    ON3     120.0    120.0  !DMP, adm jr.
ON3  P2   ON3     120.0    120.0  !DMP, adm jr., adm, 2011 DNA update
HN8  CN8  ON2      60.0    109.5  !DMP, adm jr.
ON5  P    ON3      98.9    111.6  ! From ON2 P ON3
!------------------------ added for araim ----------------------
ON6  CN7B CN7     120.0     106.25   ! 
CN7B CN7  CN8      58.35    113.6   11.16 2.561 ! 

!Following lines added from par_all36_lipid.prm
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
!
!
OBL  CL   CTL3    70.0     125.0     20.0   2.442  ! methyl acetate
OBL  CL   CTL2    70.0     125.0     20.0   2.442  ! methyl acetate
OBL  CL   CTL1    70.0     125.0     20.0   2.442  ! methyl acetate
OSL  CL   OBL     90.0     125.9    160.0   2.2576 ! acetic acid
CL   OSL  CTL1    40.0     109.6     30.0   2.2651 ! methyl acetate
CL   OSL  CTL2    40.0     109.6     30.0   2.2651 ! methyl acetate
CL   OSL  CTL3    40.0     109.6     30.0   2.2651 ! methyl acetate
HAL2 CTL2 CL      33.00    109.50   30.00   2.163  ! methyl acetate
HAL3 CTL3 CL      33.00    109.50   30.00   2.163  ! methyl acetate
CTL2 CTL2 CL      52.0     108.00   ! alkane
CTL2 CTL1 CCL     52.0     108.00   ! for POPS
CTL3 CTL2 CL      52.0     108.00   ! alkane
OSL  CL   CTL3    55.0     109.0    20.00   2.3260 ! methyl acetate
OSL  CL   CTL2    55.0     109.0    20.00   2.3260 ! methyl acetate
OSL  CL   CTL1    55.0     109.0    20.00   2.3260 ! methyl acetate
OHL  CL   OBL     50.0     123.0    210.0   2.2620 ! acetic acid
OCL  CL   CTL2    40.0     118.0     50.0   2.3880 ! acetate
OCL  CL   CTL3    40.0     118.0     50.0   2.3880 ! acetate
OCL  CL   OCL    100.0     124.0     70.0   2.2250 ! acetate
OCL  CCL  OCL    100.0     124.0     70.0   2.2250 ! for POPS
OCL  CCL  CTL1    40.0     118.0     50.0   2.3880 ! for POPS
OHL  CL   CTL3    55.0     110.50   ! acetic acid
OHL  CL   CTL2    55.0     110.50   ! acetic acid
HOL  OHL  CL     55.0      115.0    ! acetic acid
OSL  CTL1 CTL1   75.700    110.10   ! acetic acid, PIP
OSL  CTL1 CTL2   75.700    110.10   ! acetic acid
OSL  CTL1 CTL3   75.700    110.10   ! acetic acid
OSL  CTL2 CTL1   75.700    110.10   ! acetic acid
OSL  CTL2 CTL2   75.700    110.10   ! acetic acid
OSL  CTL2 CTL3   75.700    110.10   ! acetic acid
OSLP CTL1 CTL1   75.700    110.10   ! acetic acid, PIP
OSLP CTL1 CTL2   75.700    110.10   ! acetic acid
OSLP CTL1 CTL3   75.700    110.10   ! acetic acid
OSLP CTL2 CTL1   75.700    110.10   ! acetic acid
OSLP CTL2 CTL2   75.700    110.10   ! acetic acid
OSLP CTL2 CTL3   75.700    110.10   ! acetic acid
HAL2 CTL2 HAL2   35.500    109.00    5.40   1.80200 ! alkane, 3/92
HAL3 CTL3 HAL3   35.500    108.40    5.40   1.80200 ! alkane, 3/92
HAL1 CTL1 OSL    60.0      109.5    ! phosphate
HAL2 CTL2 OSL    60.0      109.5    ! phosphate
HAL3 CTL3 OSL    60.0      109.5    ! phosphate
HAL1 CTL1 OSLP   60.0      109.5    ! phosphate
HAL2 CTL2 OSLP   60.0      109.5    ! phosphate
HAL3 CTL3 OSLP   60.0      109.5    ! phosphate
CTL1 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate, PIP
CTL2 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
CTL3 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
CTL1 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate, PIP
CTL2 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate
CTL3 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate
HOL  OHL  PL     30.0      115.0    40.0    2.30   ! phosphate
OSL  PL   OSL    80.0      104.3    ! phosphate
OSL  PL   O2L    98.9      111.6    ! phosphate
OSL  PL   OHL    48.1      108.0    ! phosphate
OSLP PL   OSLP   80.0      104.3    ! phosphate
OSLP PL   O2L    98.9      111.6    ! phosphate
OSLP PL   OHL    48.1      108.0    ! phosphate
O2L  PL   O2L   120.0      120.0    ! phosphate
O2L  PL   OHL    98.9      108.23   ! phosphate
NTL  CTL2 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
NTL  CTL5 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
HL   CTL2 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
HL   CTL5 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
CTL2 NTL  CTL2   60.0      109.5    26.     2.466  ! tetraethylammonium, from CTL5 NTL  CTL2
CTL5 NTL  CTL2   60.0      109.5    26.     2.466  ! tetramethylammonium
CTL5 NTL  CTL5   60.0      109.5    26.     2.466  ! tetramethylammonium
HL   CTL2 CTL2   33.430    110.10   22.53   2.179  ! alkane
HL   CTL2 CTL3   33.430    110.10   22.53   2.179  ! alkane
HAL1 CTL1 CTL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
HAL1 CTL1 CTL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
HAL1 CTL1 CTL3   34.500    110.10   22.53   2.179  ! alkane, 3/92
HAL2 CTL2 CTL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
HAL2 CTL2 CTL2   26.500    110.10   22.53   2.179  ! alkane, 4/98
HAL2 CTL2 CTL3   34.600    110.10   22.53   2.179  ! alkane, 4/98
HAL3 CTL3 CTL1   33.430    110.10   22.53   2.179  ! alkane, 4/98
HAL3 CTL3 CTL2   34.600    110.10   22.53   2.179  ! alkane, 4/98
HAL3 CTL3 CTL3   37.500    110.10   22.53   2.179  ! alkane, 4/98
HBL  CTL1 CCL    50.000    109.50   ! for POPS
HBL  CTL1 CTL2   35.000    111.00   ! for POPS
NTL  CTL2 CTL2   67.7      115.00   ! tetramethylammonium
NTL  CTL2 CTL3   67.7      115.00   ! tetramethylammonium
HCL  NH3L CTL2   33.0      109.50    4.00   2.056  ! ethanolamine
HCL  NH3L CTL1   30.0      109.50   20.00   2.074  ! for POPS
HCL  NH3L HCL    41.0      109.50   ! ethanolamine
NH3L CTL2 CTL2   67.7      110.00   ! ethanolamine
NH3L CTL2 HAL2   45.0      107.50   35.00   2.0836 ! ethanolamine
CTL1 CTL1 CTL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
NH3L CTL1 CCL    43.7      110.00   ! for POPS
NH3L CTL1 CTL2   67.7      110.00   ! for POPS
NH3L CTL1 HBL    51.5      107.50   ! for POPS
CTL1 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CTL1 CTL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
CTL1 CTL2 CTL1   58.350    113.50   11.16   2.561  ! glycerol
CTL1 CTL2 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CTL1 CTL2 CTL3   58.350    113.50   11.16   2.561  ! glycerol
CTL2 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CTL2 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
CTL2 CTL2 CTL2   58.350    113.60   11.16   2.561  ! alkane, 3/92
CTL2 CTL2 CTL3   58.000    115.00    8.00   2.561  ! alkane, 3/92
CTL3 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
HOL  OHL  CTL1   57.500    106.00   ! glycerol
HOL  OHL  CTL2   57.500    106.00   ! glycerol
HOL  OHL  CTL3   57.500    106.00   ! glycerol
OHL  CTL1 CTL1   75.700    110.10   ! glycerol, PIP
OHL  CTL1 CTL2   75.700    110.10   ! glycerol
OHL  CTL2 CTL1   75.700    110.10   ! glycerol
OHL  CTL2 CTL2   75.700    110.10   ! glycerol
OHL  CTL2 CTL3   75.700    110.10   ! glycerol
OHL  CTL1 HAL1   45.900    108.89   ! glycerol
OHL  CTL2 HAL2   45.900    108.89   ! glycerol
OHL  CTL3 HAL3   45.900    108.89   ! glycerol
O2L  SL   O2L   130.0      109.47  35.0    2.45 ! methylsulfate
O2L  SL   OSL    85.0       98.0                ! methylsulfate
CTL2 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
CTL3 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
CEL1 CEL1 CTL2   48.00     123.50   ! from 2-butene, yin,adm jr., 12/95
CEL1 CEL1 CTL3   48.00     123.50   ! 2-butene, yin,adm jr., 12/95
CEL2 CEL1 CTL2   48.00     126.00   ! 1-butene; from propene, yin,adm jr., 12/95
CEL2 CEL1 CTL3   47.00     125.20   ! propene, yin,adm jr., 12/95
HEL1 CEL1 CEL1   52.00     119.50   ! 2-butene, yin,adm jr., 12/95
HEL1 CEL1 CEL2   42.00     118.00   ! propene, yin,adm jr., 12/95
HEL1 CEL1 CTL2   40.00     116.00   ! 1-butene; from propene, yin,adm jr., 12/95
HEL1 CEL1 CTL3   22.00     117.00   ! propene, yin,adm jr., 12/95
HEL2 CEL2 CEL1   45.00     120.50   ! propene, yin,adm jr., 12/95
HEL2 CEL2 CEL2   55.50     120.50   ! ethene, yin,adm jr., 12/95
HEL2 CEL2 HEL2   19.00     119.00   ! propene, yin,adm jr., 12/95
CEL1 CTL2 CTL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CTL2 CTL3   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
HAL2 CTL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
HAL3 CTL3 CEL1   42.00     111.50   ! 2-butene, yin,adm jr., 12/95
CEL1 CTL2 CEL1   30.0      114.0    ! 1,4-dipentene, adm jr., 2/00
 
!Following lines added from par_all36_carb.prm
!V(angle) = Ktheta(Theta - Theta0)**2
!V(Urey-Bradley) = Kub(S - S0)**2
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
! atom types             Ktheta  Theta0   Kub    S0
!
! polyol, aldose, ketose, new!!!!! adm, 11/08
CC311   CC311   CC321    53.35   111.00   8.00  2.561  ! par22 CT2 CT1 CT1
CC322   CC312   CC322    45.00   111.00  ! adm 11/08, glycerol
CC312   CC312   CC322    45.00   111.00  ! adm 11/08, glycerol
CC312   CC2O3   OC2D3    75.00   121.50  ! ketone, par22 O    CD   CT2
CC331   CC2O3   OC2D3    75.00   121.50  ! ketone, par22 aldehydes.str
CC322   CC2O3   OC2D3    75.00   121.50  ! ketone, par22 O    CD   CT2
CC331   CC2O3   CC331    35.00   116.00  ! ketone, C-C-C
CC312   CC2O3   CC322    35.00   116.00  ! ketone
CC322   CC2O3   CC322    35.00   116.00  ! ketone
CC312   CC312   CC2O3    60.00   113.80  ! ketone, par22 str  CT3  CT2  CD
CC2O3   CC331   HCA3     50.00   109.50  ! ketone
CC2O3   CC322   HCA2     50.00   109.50  ! ketone, par22 HB   CT2  CD
HCA1    CC312   CC2O3    50.00   109.50  ! ketone, par22 HB   CT1  CD
OC311   CC312   CC2O3    55.00   108.89  ! ketone, og 1/06 EtOH NIST IR fit
CC2O3   CC322   OC311    55.00   108.89  ! ketone, og 1/06 EtOH NIST IR fit

OC2D4   CC2O4   HCR1     65.00   118.00  ! acetaldehyde, adm
HCR1    CC2O4   CC331    65.00   116.00  ! acetaldehyde, adm
HCR1    CC2O4   CC312    65.00   116.00  ! acetaldehyde, adm

CC312   CC2O4   OC2D4    45.00   126.00  ! acetaldehyde, adm
CC331   CC2O4   OC2D4    45.00   126.00  ! acetaldehyde, adm

CC312   CC312   CC2O4    60.00   113.80  ! aldehyde, par22 CT3 CT2  CD
OC311   CC312   CC2O4    55.00   108.89  ! aldehyde, og 1/06 EtOH NIST IR fit
CC2O4   CC312   HCA1     33.00   109.50   30.00   2.16300 ! acetaldehyde, adm
CC2O4   CC331   HCA3     33.00   109.50   30.00   2.16300 ! acetaldehyde, adm

! monosacharide CCC
CC3161  CC3161  CC3161   53.35   111.00   8.00  2.561  ! par22 CT1 CT1 CT1
CC3261  CC3161  CC3161   53.35   111.00   8.00  2.561  ! par22 CT2 CT1 CT1
CC3161  CC3161  CC3163   53.35   111.00   8.00  2.561  ! par22 CT1 CT1 CT1
CC3161  CC3161  CC3263   53.35   111.00   8.00  2.561  ! par22 CT1 CT1 CT1; erh transferred by analogy
CC312   CC312   CC312    45.00   111.00  ! adm 11/08, glycerol
CC3162  CC3161  CC3161   53.35   111.00   8.00  2.561  ! par22 CT1 CT1 CT1
CC3163  CC312   CC312    53.35   111.00   8.00  2.561  ! par22 CT1 CT1 CT1
CC3062  CC3261  CC3161   58.35   113.50  11.16  2.561  ! par22 CT1 CT2 CT1
CC3161  CC3163  CC321    58.35   113.50  11.16  2.561  ! sng
CC3161  CC3163  CC312    58.35   113.50  11.16  2.561  ! from CC3161 CC3163 CC321
CC3161  CC3163  CC331    58.35   113.50  11.16  2.561  ! CC3161 CC3163 CC321 og xylose xtal ok
CC2O2   CC311   CC331    52.00   108.00  ! par22 CT3  CT1  CC
CC2O2   CC3163  CC3161   52.00   108.00  ! par22 CT1  CT1  CC
CC2O2   CC301   CC331    52.00   112.00  ! og amol mp2/6-31g*
CC2O2   CC3062  CC3261   52.00   112.00  ! from CC2O2 CC301 CC331 for ne5ac
! other
CC321   CC321   CC321    58.35   113.60  11.16  2.561  ! par22 CT2 CT2 CT2
CC331   CC321   CC321    58.00   115.00   8.00  2.561  ! par22 CT3 CT2 CT2
CC331   CC311   CC331    53.35   114.00   8.00  2.561  ! par22 CT3 CT1 CT3
CC321C  CC321C  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC321C  CC311C  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC321D  CC321C  CC311C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC321D  CC311C  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC321D  CC321C  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC311D  CC321C  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC311C  CC321C  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC321C  CC321D  CC321C   58.35   112.00  11.16  2.561  ! sng cyclohexane 12/05
CC321   CC311C  CC321C   58.35   113.50  11.16  2.561  ! from CC3161 CC3163 CC321
CC2O2   CC321   CC331    52.00   108.00  ! par22 CT2  CT2  CC

! monosacharide CCH
CC312   CC312   HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC312   CC3163  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC3161  CC3161  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC3161  CC3162  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC3261  CC3161  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT2
CC3162  CC3161  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC3163  CC3161  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC3161  CC3163  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC3163  CC312   HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT1
CC322   CC312   HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT2
CC321   CC3163  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT2
CC331   CC311   HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT3
CC331   CC3163  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT3
CC3263  CC3161  HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT2
CC321   CC311   HCA1     34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT2
CC312   CC322   HCA2     33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1
CC3163  CC321   HCA2     33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1
CC3062  CC3261  HCA2     33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1
CC3161  CC3261  HCA2     33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1
CC311   CC321   HCA2     33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1
CC3161  CC3263  HCA2     33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1
CC3163  CC331   HCA3     33.43   110.10  22.53  2.179  ! par22 HA  CT3 CT1
CC311   CC331   HCA3     33.43   110.10  22.53  2.179  ! par22 HA  CT3 CT1
CC301   CC331   HCA3     33.43   110.10  22.53  2.179  ! par22 HA  CT3 CT1
CC2O2   CC3163  HCA1     50.00   109.50  ! par 22 HB   CT1  CC
CC2O2   CC311   HCA1     50.00   109.50  ! par 22 HB   CT1  CC
CC2O1   CC331   HCA3     33.00   109.50  30.00  2.163  ! par22 HA  CT3 C
! model compound CCH            
HCA1    CC311C  CC321    34.50   110.10  22.53  2.179  ! par22 HA   CT1  CT2
HCA1    CC311D  CC321C   34.50   110.10  22.53  2.179  ! par22 HA   CT1  CT2
HCA1    CC311C  CC321C   34.50   110.10  22.53  2.179  ! par22 HA   CT1  CT2
HCA1    CC311C  CC321D   34.50   110.10  22.53  2.179  ! par22 HA   CT1  CT2
HCA2    CC321   CC311C   33.43   110.10  22.53  2.179  ! par22 HA   CT2  CT1
HCA2    CC321   CC321    26.50   110.10  22.53  2.179  ! par22 HA   CT2  CT2
HCA2    CC321   CC331    34.60   110.10  22.53  2.179  ! par22 HA   CT2  CT3
HCA3    CC331   CC321    34.60   110.10  22.53  2.179  ! par22 HA   CT3  CT2
HCA2    CC321C  CC321C   34.50   110.10  22.53  2.179  ! sng cyclohexane 12/05
HCA2    CC321D  CC321C   34.50   110.10  22.53  2.179  ! sng cyclohexane 12/05
HCA2    CC321C  CC321D   34.50   110.10  22.53  2.179  ! sng cyclohexane 12/05
HCA2    CC321C  CC311D   34.50   110.10  22.53  2.179  ! sng cyclohexane 12/05
HCA2    CC321C  CC311C   34.50   110.10  22.53  2.179  ! sng cyclohexane 12/05
HCA2    CC321D  CC311C   34.50   110.10  22.53  2.179  ! sng cyclohexane 12/05
CC2O2   CC321   HCA2     33.00   109.50  30.00  2.163  ! par22 HA   CT2  CC
                                
! CCN                           
CC3161  CC3161  NC2D1    70.00   113.50  ! par22 NH1  CT1  CT1
CC3162  CC3161  NC2D1    70.00   113.50  ! par22 NH1  CT1  CT1
CC3163  CC3161  NC2D1    70.00   113.50  ! par22 NH1  CT1  CT1
CC331   CC311   NC2D1    70.00   113.50  ! par22 NH1  CT1  CT3
NC2D1   CC2O1   CC331    80.00   116.50  ! par22 NH1  C    CT3
! CNC                           
CC3161   NC2D1    CC2O1  50.00   120.00  ! par22 CT1  NH1  C
CC2O1    NC2D1    CC311  50.00   120.00  ! par22 CT1  NH1  C
CC2O1    NC2D1    CC331  50.00   120.00  ! par22 CT3  NH1  C
! NCO                           
NC2D1    CC2O1    OC2D1  80.00   122.50  ! par22 O    C    NH1
! NCH
NC2D1    CC3161   HCA1   48.00   108.00  ! par22 NH1  CT1  HB
NC2D1    CC311    HCA1   48.00   108.00  ! par22 NH1  CT1  HB
NC2D1    CC331    HCA3   51.50   109.50  ! par22 NH1  CT3  HA
! HNC
HCP1     NC2D1    CC2O1  34.00   123.00  ! par22 H    NH1  C
CC3161   NC2D1    HCP1   35.00   117.00  ! par22 H    NH1  CT1
HCP1     NC2D1    CC311  35.00   117.00  ! par22 H    NH1  CT1
HCP1     NC2D1    CC331  35.00   117.00  ! par22 H    NH1  CT3
! HCH
HCA2    CC321   HCA2     35.50   109.00   5.40  1.802  ! par22 HA  CT2 HA
HCA2    CC322   HCA2     35.50   109.00   5.40  1.802  ! par22 HA  CT2 HA
HCA2    CC321C  HCA2     35.50   109.00   5.40  1.802  ! par22 HA  CT2 HA
HCA2    CC321D  HCA2     35.50   109.00   5.40  1.802  ! par22 HA  CT2 HA
HCA2    CC3261  HCA2     35.50   109.00   5.40  1.802  ! par22 HA  CT2 HA
HCA2    CC3263  HCA2     35.50   109.00   5.40  1.802  ! par22 HA  CT2 HA
HCA3    CC331   HCA3     35.50   108.40   5.40  1.802  ! par22 HA  CT3 HA

! monosaccharide CCO
CC3161  CC3163  OC3C61   45.00   110.00  ! sng mod (qm and crystal data)
CC3161  CC3263  OC3C61   45.00   110.00  ! CC3161 CC3163 OC3C61 + og xtal xylose
CC3161  CC3162  OC3C61   45.00   106.00  ! og crystal analysis
OC3C61  CC3062  CC3261   45.00   111.50  ! og xtal kemyac
CC321   CC3163  OC3C61   45.00   109.00  ! sng mod (qm and crystal data) II
CC312   CC3163  OC3C61   45.00   109.00  ! from C321 CC3163 OC3C61
CC331   CC3163  OC3C61   45.00   111.50  ! par34 OC30A    CC32A    CC33A
CC2O2   CC311   OC301    45.00   103.00  ! og amop mp2/631gd
CC2O2   CC3163  OC3C61   45.00   103.00  ! og amop mp2/631gd + xtals
CC2O2   CC301   OC301    45.00   103.00  ! from CC2O2 CC311 OC301; og amol ok
CC2O2   CC3062  OC301    45.00   103.00  ! from CC2O2   CC301   OC301
CC2O2   CC3062  OC3C61   45.00   103.00  ! from CC2O2 CC301 OC301
CC3161  CC3162  OC311    75.70   107.00  ! sng mod (qm and crystal data) III
CC312   CC312   OC311    75.70   108.00  ! adm 11/08, glycerol
CC3161  CC3161  OC311    75.70   110.10  ! par22 OH1  CT1  CT1
CC3261  CC3161  OC311    75.70   110.10  ! par22 OH1  CT1  CT1
CC3162  CC3161  OC311    75.70   110.10  ! par22 OH1  CT1  CT1
CC3163  CC3161  OC311    75.70   110.10  ! par22 OH1  CT1  CT1
CC3163  CC312   OC311    75.70   110.10  ! par22 OH1  CT1  CT1
CC3263  CC3161  OC311    75.70   110.10  ! par22 OH1  CT1  CT1
CC312   CC322   OC311    50.00   106.00  ! adm 11/08, glycerol
CC3163  CC321   OC311    75.70   110.10  ! par22 OH1  CT2  CT1
CC311   CC321   OC311    75.70   110.10  ! par22 OH1  CT2  CT1
CC321   CC311   OC311    75.70   110.10  ! par22 OH1  CT1  CT1/CT3
CC322   CC312   OC311    75.70   108.00  ! adm 11/08, glycerol
CC331   CC301   OC311    75.70   113.00  ! og amol mp2/631g*
CC3261  CC3062  OC311    75.70   113.00  ! from CC331 CC301  OC311  for ne5ac
CC2O2   CC301   OC311    75.70   110.10  ! par22 OH1  CT1  CT3; og amol ok
CC2O2   CC3062  OC311    75.70   110.10  ! from CC2O2 CC301 OC311 for ne5ac
CC3163  CC2O2   OC2D2    40.00   114.00  50.00  2.388  ! og amop amol and xtals
CC3062  CC2O2   OC2D2    40.00   114.00  50.00  2.388  ! og amop amol and xtals
CC311   CC2O2   OC2D2    40.00   114.00  50.00  2.388  ! og amop amol and xtals
CC301   CC2O2   OC2D2    40.00   114.00  50.00  2.388  ! og amop amol and xtals
CC321   CC2O2   OC2D2    40.00   114.00  50.00  2.388  ! og amop amol and xtals
OC2D1   CC2O1   CC331    80.00   121.00  ! par22 O    C    CT3
OC301   CC311   CC331    45.00   111.50  ! par35 OC30A CC32A  CC33A
OC301   CC321   CC321    45.00   111.50  ! par35 OC30A CC32A  CC32A
OC301   CC301   CC331    45.00   109.00  ! og amol mp2/631g*
! model compound CCO
OC3C61  CC311C  CC321    45.00   109.00  ! from CC321 CC3163 OC3C61
OC3C61  CC311C  CC321C   45.00   111.50  ! par34 OC30A CC326A CC326A
OC3C61  CC321C  CC321C   45.00   111.50  ! par34 OC30A CC326A CC326A
OC3C61  CC321C  CC311C   45.00   111.50  ! par34 OC30A CC326A CC326A
OC3C61  CC321D  CC321C   45.00   111.50  ! par34 OC30A CC326A CC326A
OC3C61  CC321D  CC311C   45.00   111.50  ! par34 OC30A CC326A CC326A
OC3C61  CC311D  CC321C   45.00   111.50  ! par34 OC30A CC326A CC326A
OC301   CC311D  CC321C   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC3162  CC3161   45.00   105.00  ! og/rmv disac crystal analysis
OC301   CC3062  CC3261   45.00   105.00  ! from OC301   CC3162  CC3161
OC302   CC311D  CC321C   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC302   CC3162  CC3161   45.00   105.00  ! og/rmv disac crystal analysis
OC301   CC311C  CC321C   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC3161  CC3161   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC3161  CC3163   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC311C  CC321D   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC3161  CC3162   45.00   109.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC321   CC311C   45.00   106.00  ! og fit compounds 11 and 12
OC301   CC321   CC3163   45.00   106.00  ! og fit compounds 11 and 12
CC321   CC321   OC311M   75.70   110.10  ! From CN7  CN8B  ON5
CC331   CC321   OC311M   75.70   110.10  ! par22 OH1 CT2 CT3
CC331   CC311   OC311M   75.70   110.10  ! par22 OH1 CT2 CT3
! COH
CC3161  OC311   HCP1     50.00   109.00  ! sng mod (qm and crystal data) II
CC321   OC311   HCP1     50.00   109.00  ! sng mod (qm and crystal data)
CC3162  OC311   HCP1     50.00   109.00  ! sng mod (qm and crystal data) II
CC3062  OC311   HCP1     50.00   109.00  ! from CC3162 OC311  HCP1 for ne5ac
HCP1    OC311   CC311    50.00   106.00  ! og 1/06 EtOH IR fit
HCP1    OC311   CC312    50.00   106.00  ! og 1/06 EtOH IR fit
HCP1    OC311   CC301    50.00   106.00  ! og 1/06 EtOH IR fit
HCP1    OC311   CC322    50.00   106.00  ! og 1/06 EtOH IR fit
HCP1    OC311M  CC321    50.00   106.00  ! og 1/06 EtOH IR fit
HCP1M   OC311M  CC321    50.00   106.00  ! og 1/06 EtOH IR fit for egly
HCP1    OC311M  CC311    50.00   106.00  ! og 1/06 EtOH IR fit
HCP1    OC311M  CC331    57.50   106.00  ! par22 H OH1 CT3
! monosaccharide OCO
OC311   CC3162  OC3C61   45.00   116.50  ! og crystal analysis
OC311   CC301   OC301    45.00   116.50  ! OC311 CC3162 OC3C61; og amol ok
OC311   CC3062  OC3C61   45.00   113.00  ! og xtal kemyac
OC2D2   CC2O2   OC2D2   100.00   132.00  70.00  2.225  ! og amop amol and xtals
! model compound OCO
OC301   CC311D  OC3C61   90.00   110.00  ! og OMeTHP qm compounds 2 and 3
OC301   CC3162  OC3C61   90.00   112.00  ! og/rmv disac crystal analysis
OC301   CC3062  OC3C61   90.00   112.00  ! from OC301   CC3162  OC3C61
OC302   CC311D  OC3C61   90.00   110.00  ! og OMeTHP qm compounds 2 and 3
OC302   CC3162  OC3C61   90.00   112.00  ! og/rmv disac crystal analysis

! COC
CC3163  OC3C61  CC3162   95.00   109.70  ! par35 CC326A OC30A CC326A
CC3163  OC3C61  CC3062   95.00   109.70  ! par35 CC326A OC30A CC326A
CC3263  OC3C61  CC3162   95.00   109.70  ! par35 CC326A OC30A CC326A
CC311   OC301   CC331    95.00   109.70  ! par35 CC32A  OC30A CC32A
CC301   OC301   CC331    95.00   109.70  ! par35 CC33A  OC30A CC32A
CC321C  OC3C61  CC321C   95.00   109.70  ! par35 CC326A OC30A CC326A
CC321D  OC3C61  CC321C   95.00   109.70  ! par35 CC326A OC30A CC326A
CC321D  OC3C61  CC311C   95.00   109.70  ! par35 CC326A OC30A CC326A
CC311D  OC3C61  CC321C   95.00   109.70  ! par35 CC326A OC30A CC326A
CC311D  OC301   CC331    95.00   109.70  ! par35 CC33A  OC30A CC32A
CC3162  OC301   CC331    95.00   109.70  ! par35 CC33A  OC30A CC32A
CC3162  OC301   CC321    95.00   109.70  ! par35 CC33A  OC30A CC32A
CC321   OC301   CC331    95.00   109.70  ! par35 CC33A  OC30A CC32A
CC311D  OC302   CC311D   50.00   111.50  ! og QM theta vs phi/psi comp 4 to 6
CC3162  OC302   CC3162   50.00   111.50  ! og QM theta vs phi/psi comp 4 to 6
CC311C  OC301   CC311D   50.00   109.20  ! og QM theta vs phi/psi comp 7 to 10
CC3161  OC301   CC3162   50.00   109.20  ! og QM theta vs phi/psi comp 7 to 10
CC3161  OC301   CC3062   50.00   109.20  ! from CC3161  OC301   CC3162 

! monosaccharide HCO
HCA1    CC312   OC311    55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA1    CC3161  OC311    55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA1    CC3162  OC311    55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA1    CC3163  OC311    55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA2    CC321   OC311    55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA2    CC322   OC311    55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA1    CC3162  OC3C61   45.00   109.50  ! sng from thp
HCA1    CC3163  OC3C61   45.00   109.50  ! sng from thp
HCA2    CC3263  OC3C61   45.00   109.50  ! sng from thp
HCA1    CC311   OC301    60.00   109.50  ! par34 HCA2 CC32A OC30A
OC301   CC321   HCA2     60.00   109.50  ! par34 HCA2 CC32A OC30A
OC301   CC331   HCA3     60.00   109.50  ! par34 HCA3 CC33A OC30A
! model compound HCO
HCA3    CC331   OC311M   55.00   108.89  ! og 1/06 MeOH NIST IR fit
HCA2    CC321   OC311M   55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA1    CC311   OC311M   55.00   108.89  ! og 1/06 EtOH NIST IR fit
HCA2    CC321C  OC3C61   45.00   109.50  ! sng from thp
HCA2    CC321D  OC3C61   45.00   109.50  ! sng from thp
HCA1    CC311C  OC3C61   45.00   109.50  ! sng from thp
HCA1    CC311D  OC3C61   45.00   109.50  ! sng from thp
HCA1    CC311D  OC301    60.00   109.50  ! par35 HCA2 CC32A OC30A
HCA1    CC3162  OC301    60.00   109.50  ! par35 HCA2 CC32A OC30A
HCA1    CC311D  OC302    60.00   109.50  ! par35 HCA2 CC32A OC30A
HCA1    CC3162  OC302    60.00   109.50  ! par35 HCA2 CC32A OC30A
HCA1    CC311C  OC301    60.00   109.50  ! par35 HCA2 CC32A OC30A
HCA1    CC3161  OC301    60.00   109.50  ! par35 HCA2 CC32A OC30A

!
! THF parameters for furanoses; viv, added by erh
CC322C  CC322C  CC322C   58.00   109.50  11.16  2.561  ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
HCA2C2  CC322C  CC322C   35.00   111.40  22.53  2.179  ! viv cyclopentane 10/17/05
HCA2C2  CC322C  HCA2C2   38.50   106.80   5.40  1.802  ! viv cyclopentane 10/17/05
OC3C5M  CC322C  CC322C   45.00   111.10  ! viv THF 10/21/05
CC322C  OC3C5M  CC322C   95.00   111.00  ! viv THF 10/21/05
HCA2C2  CC322C  OC3C5M   70.00   107.30  ! viv THF 10/21/05
! THF ww/Methylw parameter for furanoses; viv,
! erh aadded anad corrected for atom type, giving better pure solvent results 7/08
HCA3    CC331   CC312C   33.43   110.10  22.53  2.179  ! par22 HA  CT3 CT1
CC322C  CC312C  CC331    53.35   114.00   8.00  2.561  ! par22 CT3  CT1  CT2
HCA1C2  CC312C  CC331    34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT3
OC3C5M  CC312C  CC331    45.00   111.50                ! viv TF2M (DEE)
HCA1C2  CC312C  CC322C   35.00   111.40  22.53  2.179  ! viv cyclopentane 10/17/05; erh 7/08
HCA2C2  CC322C  CC312C   35.00   111.40  22.53  2.179  ! viv cyclopentane 10/17/05; erh 7/08
CC312C  CC322C  CC322C   58.00   109.50  11.16  2.561  ! THF, nucleotide CSD/NDB survey, 05/30/06, viv ; erh 7/08
CC322C  CC312C  CC322C   58.00   109.50  11.16  2.561  ! THF, nucleotide CSD/NDB survey, 05/30/06, viv ; erh 7/08
OC3C5M  CC312C  CC322C   45.00   111.10  ! viv THF 10/21/05; erh 7/08
CC312C  OC3C5M  CC322C   95.00   111.00  ! viv THF 10/21/05; erh 7/08
HCA1C2  CC312C  OC3C5M   70.00   107.30  ! viv THF 10/21/05; erh 7/08

! OMe-THF param for omef patch
HCA1C2  CC312C  OC301    60.00   109.50  ! par35 HCA2 CC32A OC30A
OC301   CC312C  CC322C   45.00   106.50  ! erh xtal analysis on disac
CC312C  OC301   CC331    95.00   109.70  ! par35 CC33A  OC30A CC32A
OC301   CC312C  OC3C5M   90.00   112.00  ! og,erh xtal analysis on disac

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! monosaccharide furanoses; erh modified 10/23/07!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! OCC
OC3C51 CC3152 CC3251     45.00   111.10  ! THF par_carb OC3C5M CC322C CC322C
OC3C51 CC3051 CC3251     45.00   111.10  ! THF par_carb OC3C5M CC322C CC322C
OC3C51 CC3152 CC3151     45.00   111.10  ! THF par_carb OC3C5M CC322C CC322C
OC3C51 CC3051 CC3151     45.00   111.10  ! THF par_carb OC3C5M CC322C CC322C
OC3C51 CC3153 CC3151     45.00   111.10  ! THF par_carb OC3C5M CC322C CC322C
OC3C51 CC3153 CC321      45.00   108.00  ! erh crystal analysis on furanose 3/09
OC3C51 CC3051 CC321      45.00   108.00  ! erh crystal analysis on furanose 3/09
OC311  CC3151 CC3251     75.70   110.10  ! par22 OH1  CT1  CT1; par_Sugars, CC3263  CC3161  OC311
OC311  CC3151 CC3153     75.70   110.10  ! par22 OH1  CT1  CT1
OC311  CC3151 CC3152     75.70   110.10  ! par22 OH1  CT1  CT1
OC311  CC3151 CC3051     75.70   110.10  ! par22 OH1  CT1  CT1
OC311  CC3151 CC3151     75.70   110.10  ! par22 OH1  CT1  CT1
OC311  CC321  CC3153     75.70   110.10  ! par22 OH1  CT2  CT1
OC311  CC321  CC3152     75.70   110.10  ! par22 OH1  CT2  CT1; erh 3/08
OC311  CC321  CC3051     75.70   110.10  ! par22 OH1  CT2  CT1; erh 3/08
OC311  CC3152 CC3251     75.70   110.10  ! par22 OH1  CT1  CT1; par_carb, CC3263  CC3161  OC311
OC311  CC3051 CC3251     75.70   110.10  ! par22 OH1  CT1  CT1; par_carb, CC3263  CC3161  OC311
OC311  CC3152 CC321      75.70   110.10  ! par22 OH1  CT1  CT1/CT3
OC311  CC3051 CC321      75.70   110.10  ! par22 OH1  CT1  CT1/CT3
OC311  CC3152 CC3151     75.70   110.10  ! par22 OH1  CT1  CT1
OC311  CC3051 CC3151     75.70   110.10  ! par22 OH1  CT1  CT1
                                 
! OCO                            
OC3C51 CC3152 OC311      45.00   116.50  ! par_carb, OC3C61 CC3162 OC311
OC3C51 CC3051 OC311      45.00   116.50  ! par_carb, OC3C61 CC3162 OC311

! OCH
OC3C51 CC3152 HCA1       70.00   107.30  ! THF, par_carb,  OC3C5M CC322C HCA2C2
OC3C51 CC3153 HCA1       70.00   107.30  ! THF, par_carb,  OC3C5M CC322C HCA2C2
OC311  CC3152 HCA1       55.00   108.89  ! og 1/06 EtOH NIST IR fit; par_carb, HCA1    CC3162  OC311
OC311  CC3151 HCA1       55.00   108.89  ! og 1/06 EtOH NIST IR fit; par_carb, HCA1    CC3161  OC311

! COH
CC3152 OC311  HCP1       50.00   109.00  ! par_carb CC3162  OC311   HCP1
CC3051 OC311  HCP1       50.00   109.00  ! par_carb CC3162  OC311   HCP1
CC3151 OC311  HCP1       50.00   109.00  ! par_carb CC3161  OC311   HCP1

! COC
CC3153 OC3C51 CC3152     95.00   111.00  ! THF, par_carb CC322C OC3C5M CC322C
CC3153 OC3C51 CC3051     95.00   111.00  ! THF, par_carb CC322C OC3C5M CC322C

! CCC
CC3152 CC3251 CC3151     58.00   109.50  11.16  2.561  ! THF, par_carb CC322C CC322C CC322C
CC3051 CC3251 CC3151     58.00   109.50  11.16  2.561  ! THF, par_carb CC322C CC322C CC322C
CC3152 CC3151 CC3151     58.00   109.50  11.16  2.561  ! THF, par_carb CC322C CC322C CC322C
CC3051 CC3151 CC3151     58.00   109.50  11.16  2.561  ! THF, par_carb CC322C CC322C CC322C
CC3251 CC3151 CC3153     58.00   109.50  11.16  2.561  ! THF, par_carb CC322C CC322C CC322C
CC3151 CC3151 CC3153     58.00   109.50  11.16  2.561  ! THF, par_carb CC322C CC322C CC322C
CC3151 CC3153 CC321      58.35   113.50  11.16  2.561  ! sng, par_carb CC3161 CC3163 CC321; erh 7/08
CC3151 CC3051 CC321      58.35   113.50  11.16  2.561  ! sng, par_carb CC3161 CC3163 CC321; erh 7/08

! CCH
CC3152 CC3251 HCA2       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3051 CC3251 HCA2       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3251 CC3152 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3251 CC3151 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3151 CC3251 HCA2       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3153 CC3151 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3152 CC3151 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3051 CC3151 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3151 CC3151 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3151 CC3152 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3151 CC3153 HCA1       35.00   111.40  22.53  2.179  ! cyclopentane, par_carb HCA2C2 CC322C CC322C
CC3153 CC321  HCA2       33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1; erh 7/08
CC3152 CC321  HCA2       33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1; erh 7/08
CC3051 CC321  HCA2       33.43   110.10  22.53  2.179  ! par22 HA  CT2 CT1; erh 7/08
CC321  CC3153 HCA1       34.50   110.10  22.53  2.179  ! par22 HA  CT1 CT2

! HCH
HCA2   CC3251 HCA2       38.50   106.80   5.40  1.802  ! cyclopentane, par_carb HCA2C2 CC322C HCA2C2

! OMe-furanose param for fomea/b patch
HCA1    CC3152  OC301    60.00   109.50  ! par35 HCA2 CC32A OC30A
OC301   CC3152  CC3151   45.00   105.00  ! erh xtal anal on disac/furanose 3/09
CC3152  OC301   CC331    95.00   111.00  ! erh xtal anal on furanose 3/09
OC301   CC3152  OC3C51   90.00   112.00  ! erh xtal anal on disac

!***********************end of furnanose***************************************
!Added by sai for modelling phosphate

CC321C  CC311D  CC321C    58.350   112.00  11.16  2.561    ! sng cyclohexane 12/05
CC321D  CC311D  CC321C    58.350   112.00  11.16  2.561    ! sng cyclohexane 12/05
CC311D  CC311D  CC321C    58.350   112.00  11.16  2.561    ! sng cyclohexane 12/05
OC3C61  CC311D  CC311D    45.00    111.50                  ! par34 OC30A CC326A CC326A
OC3C61  CC321D  CC311D    45.00    111.50                  ! par34 OC30A CC326A CC326A
HCA1    CC311D  CC311D    34.500   110.10  22.53  2.179    ! par22 HA   CT1  CT2
HCA2    CC321D  CC311D    34.500   110.10  22.53  2.179    ! sng cyclohexane 12/05
HCA1    CC311D  CC321D    34.500   110.10  22.53  2.179    ! par22 HA   CT1  CT2

OC30P   CC311D  CC321C    45.00    107.00                  ! og OMeTHP qm compounds 2 and 3
OC30P   CC311D  CC311D    45.000   107.00                  ! og OMeTHP qm compounds 2 and 3
OC30P   CC3161  CC3161    45.00    107.00                  ! og OMeTHP qm compounds 2 and 3
OC30P   CC3161  CC3163    45.00    107.00                  ! og OMeTHP qm compounds 2 and 3
OC30P   CC311D  CC321D    45.00    109.00
OC30P   CC3162  CC3161    45.00    109.00
OC30P   CC3161  CC3162    45.00    109.00
OC30P   CC321   CC311C    75.700   107.50                  !
OC30P   CC321   CC3163    75.700   107.50                  !
OC30P   CC311D  OC3C61    90.00    110.00                  ! og OMeTHP qm compounds 2 and 3
OC30P   CC3162  OC3C61    90.00    110.00
OC30P   CC321   HCA2      60.0     109.5                   !
OC30P   CC3162  HCA1      60.00    109.50                  ! par35 HCA2 CC32A OC30A
OC30P   CC3161  HCA1      60.00    109.50                  ! par35 HCA2 CC32A OC30A
OC30P   CC311D  HCA1      60.00    109.50                  ! par35 HCA2 CC32A OC30A

OC30P   PC      OC2DP     98.9     111.6                   !  
OC2DP   PC      OC2DP    120.0     120.0                   !  
OC2DP   PC      OC312     98.9     113.23                  !  ON3  P    ON4     98.9     108.23 !MP_1, ADM Jr. ! 
OC312   PC      OC312     98.9     104.413                 !  ON4  P    ON4     98.9     104.0  !MP_0, ADM Jr. ! 
OC30P   PC      OC312     48.1     108.0                   !  ON2  P    ON4     48.1     108.0  !MP_1, ADM Jr. ! 
HCP1    OC312      PC     30.0     115.0    40.0    2.35   !

CC3161  OC30P      PC     20.0     120.0    35.0    2.33   !
CC311D  OC30P      PC     20.0     120.0    35.0    2.33   !
CC3162  OC30P      PC     20.0     120.0    35.0    2.33   !

CC311D  OC30P      SC     15.0     109.00   27.00   1.90   ! methylsulfate
CC3161  OC30P      SC     15.0     109.00   27.00   1.90   ! methylsulfate
CC321   OC30P      SC     15.0     110.10   27.00   1.90   ! methylsulfate

OC2DP   SC      OC2DP     130.0    109.47   35.0    2.45   ! methylsulfate
OC30P   SC      OC2DP      85.0     98.0                   ! methylsulfate

!*******************end of phosphates***********************************

!O-ethyl THP
CC311D  OC301   CC321    95.00   109.70  ! pram, OMeTHP CC311D  OC301   CC331 
OC301   CC321   CC331    45.00   111.50  ! pram, par35  OC3C7M  CC321   CC331

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! pyranose/furanose-furanose link; pram
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!model compounds
OC301   CC312D  OC3C5M   90.00   112.00                   ! OMe-THF OC301   CC312C  OC3C5M
HCA1    CC312D  OC301    60.00   109.50                   ! OMe-THF HCA1C2  CC312C  OC301
OC301   CC312D  CC322C   45.00   106.50                   ! OMe-THF OC301   CC312C  CC322C
CC312D  OC301   CC331    95.00   109.70                   ! OMe-THF CC312C  OC301   CC331
CC311D  OC302   CC312D   50.00   111.50                   ! THP-O-THP CC311D  OC302   CC311D
CC312D  OC3C5M  CC322C   95.00   111.00                   ! THF w/me  CC312C OC3C5M CC322C
OC302   CC312D  OC3C5M   90.00   112.00                   ! OMe-THF   OC301   CC312C  OC3C5M
HCA2C2  CC322C  CC312D   35.00   111.40   22.53   2.179   ! THF w/me  HCA2C2 CC322C CC312C
CC312D  CC322C  CC322C   58.00   109.50   11.16   2.561   ! THF w/me  CC312C CC322C CC322C
OC3C5M  CC312D  CC322C   45.00   111.10                   ! THF w/me  OC3C5M CC312C CC322C
OC302   CC312D  CC322C   45.00   106.50                   ! OMe-THF   OC301   CC312C  CC322C
HCA1    CC312D  OC302    60.00   109.50                   ! OMe-THF   HCA1C2  CC312C  OC301
HCA1    CC312D  OC3C5M   70.00   107.30                   ! THF w/me  HCA1C2 CC312C OC3C5M
HCA1    CC312D  CC322C   35.00   111.40   22.53   2.179   ! THF w/me  HCA1C2 CC312C CC322C
HCA1    CC312C  OC3C5M   70.00   107.30                   ! THF w/me  HCA1C2 CC312C OC3C5M
HCA1    CC312C  CC322C   35.00   111.40   22.53   2.179   ! THF w/me  HCA1C2 CC312C CC322C
CC321   CC312C  CC322C   58.350  113.00   11.16   2.561   ! pram, angle eq. value modified (from CC321   CC311C  CC321C),QM minima, MOLVIB on model compound 2 (raman et. al)
HCA1    CC312C  CC321    34.50   110.10   22.53   2.179   ! THF w/me  HCA1C2 CC312C CC331
HCA2    CC321   CC312C   33.43   110.10   22.53   2.179   ! COCA-THP2 HCA2 CC321   CC311C
OC301   CC321   CC312C   45.00   106.00                   ! COCA-THP2 OC301   CC321   CC311C
OC3C5M  CC312C  CC321    60.00   109.00                   ! pram, modified (from OC3C61  CC311C  CC321),QM minima, MOLVIB on model compound 2 (raman et. al)
CC312C  OC303   CC331    95.00   109.70                   ! OMe-THF CC312C  OC301   CC331
OC303   CC331   HCA3     60.00   109.50                   ! OMe-THF 
OC303   CC311D  CC321C   45.00   109.00                   ! OC301   CC311D  CC321C
OC303   CC311D  OC3C61   90.00   110.00                   ! OC301   CC311D  OC3C61
HCA1    CC311D  OC303    60.00   109.50                   ! HCA1    CC311D  OC301 
HCA1    CC312C  OC303    60.00   109.50                   ! HCA1C2  CC312C  OC301
OC303   CC312C  CC322C   45.00   110.50                   ! pram, modified (from OC301   CC312C  CC322C), model compound 3 (raman et. al) QM minima 
CC311D  OC303   CC312C   50.00   109.50                   ! pram, modified (from CC311D  OC302   CC311D), model compound 3 (raman et. al) QM minima, MOLVIB
OC3C5M  CC322C  CC312C   45.00   111.10                   ! THF OC3C5M  CC322C  CC322C
CC311C  OC301   CC312D   50.00   109.20                   ! CC311C  OC301   CC311D

!full sugars
CC3162  OC302   CC3051   50.00   111.50                   ! CC3162  OC302   CC3162
OC302   CC3051  OC3C51   90.00   112.00                   ! OC301   CC312C  OC3C51
OC302   CC3051  CC321    75.70   110.10                   ! OC311   CC3051  CC321
OC302   CC3051  CC3151   45.00   105.00                   ! OC301   CC3152  CC3151
HCA1    CC3162  OC303    60.00   109.50                   ! pram, model compound 3(raman et al)  HCA1    CC311D  OC303
OC303   CC3162  OC3C61   90.00   112.00                   ! OC301   CC3162  OC3C61
OC303   CC3162  CC3161   45.00   105.00                   ! OC301   CC3162  CC3161
CC3162  OC303   CC3151   50.00   109.50                   ! pram, model compound 3(raman et al)  CC311D  OC303   CC312C
OC303   CC3151  CC3153   45.00   110.50                   ! pram, model compound 3(raman et al)  OC303   CC312C  CC322C
OC303   CC3151  CC3151   45.00   110.50                   ! pram, model compound 3(raman et al)  OC303   CC312C  CC322C
OC303   CC3151  HCA1     60.00   109.50                   ! pram, model compound 3(raman et al)  HCA1    CC312C  OC303
OC303   CC3151  CC3051   45.00   110.50                   ! pram, model compound 3(raman et al) OC303   CC312C  CC322C
CC3051  CC321   OC301    45.00   106.00                   ! pram, model compound 2 OC301   CC321   CC312C
CC321   OC301   CC3051   95.00   112.20                   ! pram, modified based on KESTOS,CELGIJ,PEKHES(2) crystal simulations (from OMe-thf CC312C  OC301  CC331) 2/15/2010
OC301   CC3051  OC3C51   90.00   112.00                   ! OMe-THF OC301   CC312C  OC3C5M
OC301   CC3051  CC321    75.70   110.10                   ! OC311  CC3051 CC321
OC301   CC3051  CC3151   45.00   106.50                   ! OMe-thf OC301   CC312C  CC322C
CC3153  CC321   OC301    45.00   106.00                   ! pram, model compound 2(raman et al) OC301   CC321   CC312C
CC3152  OC301   CC321    95.00   111.00                   ! CC3152  OC301   CC331
CC3161  OC301   CC3152   50.00   109.20                   ! CC311C  OC301   CC311D, model compound 4
!*******************end of pyranose/furanose****************************

!for xyl(1->4)xyl, transferred from hexopyranose disac, pram
OC301   CC3161  CC3263   45.00   109.00                   ! from OC301   CC3161  CC3163
CC3162  OC30P   SC       15.00   109.00   27.00   1.90    ! sairam 
CC321   OC301   CC3062   95.00   109.70                   !from CC3162  OC301   CC321; mjyang

!!!!!!disialic acid!!!!!!, Mingjun
OC301   CC312   CC312    45.00   106.00  ! OC301   CC321   CC3163
OC301   CC312   CC322    45.00   106.00  ! OC301   CC321   CC3163
CC312   OC301   CC3062   95.00   109.70  ! from CC3162  OC301   CC321
OC301   CC312   HCA1     60.00   109.50  ! OC301   CC321   HCA2
OC301   CC322   HCA2     60.00   109.50  ! OC301   CC321   HCA2
OC301   CC322   CC312    45.00   106.00  ! OC301   CC321   CC3163
CC322   OC301   CC3062   95.00   109.70  ! from CC3162  OC301   CC321
!ABEQ
CC3162  CC3161  CC3261   53.35   111.00   8.00  2.561  ! from CC3162  CC3161  CC3161
CC3161  CC3261  CC3161   53.35   111.00   8.00  2.561  ! from CC3161  CC3161  CC3161
CC3261  CC3161  CC3163   53.35   111.00   8.00  2.561  ! from CC3161  CC3161  CC3163
!O-acetyl on ARHM and ABEQ
CC3261  CC3161  OC301    75.70   110.10  ! CC3261  CC3161  OC311
CC331   CC2O5   OC301    55.00   109.00  20.00  2.3260 ! CG331  CG2O2  OG302 
CC331   CC2O5   OC2D1    70.00   125.00  20.00  2.4420 ! CG331  CG2O2  OG2D1 
CC2O5   CC331   HCA3     33.00   109.50  30.00  2.1630 ! CG2O2  CG331  HGA3
OC2D1   CC2O5   OC301    90.00   125.90 160.00  2.2576 ! OG2D1  CG2O2  OG302
CC2O5   OC301   CC3161   40.00   109.60  30.00  2.2651 ! CG2O2  OG302  CG311

! ****************************************************** 
! Sulfamate parameters by Wenbo, 09/15
OC2DP   SC      NC311    85.00   103.00  ! SUFMA/B, xxwy
SC      NC311   HCP1     48.00   118.00  ! SUFMA/B, xxwy
CC3161  NC311   HCP1     48.00   111.00  ! SUFMA/B, xxwy
SC      NC311   CC3161   50.00   113.00  ! SUFMA/B, xxwy
CC3161  CC3161  NC311    52.00   109.00  ! SUFMA/B, xxwy
CC3162  CC3161  NC311    52.00   109.00  ! SUFMA/B, xxwy
NC311   CC3161  HCA1     36.00   109.50  ! SUFMA/B, xxwy
! ****************************************************** 

! tip3p water
!HCTIP3  OCTIP3  HCTIP3   55.00   104.52  ! TIP3P GEOMETRY

! ******** V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!Following lines added from par_all35_ethers.prm
!! Alkane standard C27 parameeters. Not modified from original. 
HCA1A    CC31A    CC31A      34.500    110.10   22.53   2.179  ! alkane, 3/92
HCA1A    CC31A    CC32A      34.500    110.10   22.53   2.179  ! alkane, 3/92
HCA1A    CC31A    CC33A      34.500    110.10   22.53   2.179  ! alkane, 3/92
HCA2A    CC32A    CC30A      26.500    110.10   22.53   2.179  ! alkane, 4/98
HCA2A    CC32A    CC31A      26.500    110.10   22.53   2.179  ! alkane, 4/98
HCA2A    CC32A    CC32A      26.500    110.10   22.53   2.179  ! alkane, 4/98
HCA2A    CC32A    CC33A      34.600    110.10   22.53   2.179  ! alkane, 4/98
HCA3A    CC33A    CC30A      33.430    110.10   22.53   2.179  ! alkane, 4/98
HCA3A    CC33A    CC31A      33.430    110.10   22.53   2.179  ! alkane, 4/98
HCA3A    CC33A    CC32A      34.600    110.10   22.53   2.179  ! alkane, 4/98
HCA3A    CC33A    CC33A      37.500    110.10   22.53   2.179  ! alkane, 4/98
HCA2A    CC32A    HCA2A      35.50     109.00    5.40   1.802  ! alkane, 3/92
HCA3A    CC33A    HCA3A      35.50     108.40    5.40   1.802  ! alkane, 3/92
CC30A    CC32A    CC32A      58.350    113.50   11.16   2.561  ! glycerol
CC30A    CC32A    CC33A      58.350    113.50   11.16   2.561  ! glycerol
CC31A    CC31A    CC31A      53.350    111.00    8.00   2.561  ! alkane, 3/92
CC31A    CC31A    CC32A      58.350    113.50   11.16   2.561  ! glycerol
CC31A    CC31A    CC33A      53.350    108.50    8.00   2.561  ! alkane, 3/92
CC31A    CC32A    CC31A      58.350    113.50   11.16   2.561  ! glycerol
CC31A    CC32A    CC32A      58.350    113.50   11.16   2.561  ! glycerol
CC31A    CC32A    CC33A      58.350    113.50   11.16   2.561  ! glycerol
CC32A    CC30A    CC32A      58.350    113.50   11.16   2.561  ! glycerol
CC32A    CC31A    CC32A      58.350    113.50   11.16   2.561  ! glycerol
CC32A    CC32A    CC32A      58.350    113.60   11.16   2.561  ! alkane, 3/92
CC32A    CC32A    CC33A      58.000    115.00    8.00   2.561  ! alkane, 3/92
CC33A    CC30A    CC33A      53.350    114.00    8.00   2.561  ! alkane 3/2/92
CC33A    CC31A    CC32A      53.350    114.00    8.00   2.561  ! alkane 3/2/92
CC33A    CC31A    CC33A      53.350    114.00    8.00   2.561  ! alkane 3/2/92 
CC33A    CC32A    CC33A      53.350    114.00    8.00   2.561  ! alkane 3/2/92
!! 5-membered ring cyclopentane (cpen) ring parameters. viv modified Oct. 05
CC325A   CC325A   CC325A     58.00     106.00   11.16   2.561  ! CPEN 10/17/05 viv
HCA25A   CC325A   CC325A     35.00     111.40   22.53   2.179  ! CPEN 10/17/05 viv
HCA25A   CC325A   HCA25A     38.50     106.80    5.40   1.802  ! CPEN 10/17/05 viv
HCA25A   CC325B   CC325B     35.00     111.40   22.53   2.179  ! TF2M, viv
HCA25A   CC325B   HCA25A     38.50     106.80    5.40   1.802  ! THF, 10/17/05 viv
CC325B   CC325B   CC325B     58.00     109.50   11.16   2.561  ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
OC305A   CC325B   CC325B     45.00     111.10                  ! THF 10/21/05, viv
CC325B   OC305A   CC325B     95.00     111.00                  ! THF 10/21/05, viv
HCA25A   CC325B   OC305A     70.00     107.30                  ! THF 10/21/05, viv
HCA3A    CC33A    CC325B     34.600    110.10   22.53   2.179  ! TF2M viv
CC325B   CC325B   CC33A      58.000    115.00    8.00   2.561  ! TF2M viv
HCA25A   CC325B   CC33A      34.600    110.10   22.53   2.179  ! TF2M viv
OC305A   CC325B   CC33A      45.00     111.50                  ! TF2M, viv
CC32A    OC30A    CC32A      95.00     109.70                  ! DEET, diethylether, alex
CC33A    OC30A    CC32A      95.00     109.70                  ! DEET, diethylether, alex
CC33A    OC30A    CC33A      95.00     109.70                  ! DEET, diethylether, alex
OC30A    CC32A    CC32A      45.00     111.50                  ! DEET, diethylether, alex
OC30A    CC32A    CC33A      45.00     111.50                  ! DEET, diethylether, alex
HCA3A    CC33A    OC30A      60.00     109.50                  ! phosphate, alex
HCA2A    CC32A    OC30A      60.00     109.50                  ! phosphate, alex
HCA2A    CC326A   CC326A     34.500    110.10   22.53   2.179  ! THP, sng cyclohexane 12/05
HCA2A    CC326A   HCA2A      35.50     109.00    5.40   1.80200! THP, viv
CC326A   CC326A   CC326A     58.350    112.00   11.16   2.561  ! THP, sng cyclohexane 12/05
OC30A    CC326A   CC326A     45.00     111.50                  ! THP, viv
CC326A   OC30A    CC326A     95.00     109.70                  ! THP, viv
HCA2A    CC326A   OC30A      45.00     109.50                  ! THP, sng 02/06 

! ******** V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!Following lines added from par_all36_cgenff.prm
CG2R61 CG1N1  NG1T1    40.00    180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN), yin
CG331  CG1N1  NG1T1    21.20    180.00 ! ACN, acetonitrile, kevo
CG1T1  CG1T1  CG331    19.00    180.00 ! 2BTY, 2-butyne, kevo
CG1T2  CG1T1  CG331    11.00    180.00 ! PRPY, propyne, kevo
CG1T1  CG1T2  HGPAM1    8.00    180.00 ! PRPY, propyne, xxwy & kevo
CG25C1 CG251O CG2R53   40.00    125.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG25C1 CG251O NG2R53   40.00    124.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
CG25C1 CG251O SG311    40.00    124.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG251O CG2R53   40.00    119.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2DC3 CG251O NG2R53   40.00    130.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2DC3 CG251O SG311    40.00    130.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 CG251O NG2R53  116.00    111.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 CG251O SG311   110.00    111.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C2 CG252O CG2R53   40.00    125.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG25C2 CG252O NG2R53   40.00    124.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
CG25C2 CG252O SG311    40.00    124.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG252O CG2R53   40.00    119.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2DC3 CG252O NG2R53   40.00    130.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2DC3 CG252O SG311    40.00    130.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 CG252O NG2R53  116.00    111.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 CG252O SG311   110.00    111.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG251O CG25C1 CG2R53   33.00    113.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG251O CG25C1 CG2RC0   33.00    131.50 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG25C1 CG2R53   33.00    115.50 ! MEOI, methyleneoxindole, kevo & xxwy
CG2DC3 CG25C1 CG2RC0   33.00    130.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C1 CG2RC0   45.00    114.50 ! MEOI, methyleneoxindole, kevo & xxwy
CG252O CG25C2 CG2R53   33.00    113.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG252O CG25C2 CG2RC0   33.00    131.50 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG25C2 CG2R53   33.00    115.50 ! MEOI, methyleneoxindole, kevo & xxwy
CG2DC3 CG25C2 CG2RC0   33.00    130.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C2 CG2RC0   45.00    114.50 ! MEOI, methyleneoxindole, kevo & xxwy
CG2D1  CG2D1  CG301    48.00    123.50 ! CHOLEST cholesterol
CG2D1  CG2D1  CG321    48.00    123.50 ! LIPID  2-butene, yin,adm jr., 12/95
CG2D1  CG2D1  CG331    48.00    123.50 ! LIPID 2-butene, yin,adm jr., 12/95
CG2D1  CG2D1  HGA4     52.00    119.50 ! LIPID 2-butene, yin,adm jr., 12/95
CG2D1O CG2D1  CG321    40.00    127.50 ! PY01, 4h-pyran
CG2D1O CG2D1  HGA4     52.00    119.50 ! PY01, 4h-pyran
CG2D2  CG2D1  CG321    48.00    126.00 ! LIPID 1-butene; propene, yin,adm jr., 12/95
CG2D2  CG2D1  CG331    47.00    125.20 ! LIPID propene, yin,adm jr., 12/95
CG2D2  CG2D1  HGA4     42.00    118.00 ! LIPID propene, yin,adm jr., 12/95
CG2D2O CG2D1  CG321    40.00    127.50 ! PY01, 4h-pyran
CG2D2O CG2D1  HGA4     52.00    119.50 ! PY01, 4h-pyran
CG301  CG2D1  CG321    50.00    113.00 ! CHOLEST cholesterol
CG301  CG2D1  CG331    48.00    123.50 ! RETINOL TMCH
CG321  CG2D1  CG331    48.00    123.50 ! RETINOL TMCH
CG321  CG2D1  HGA4     40.00    116.00 ! LIPID 1-butene; propene, yin,adm jr., 12/95
CG331  CG2D1  NG2D1    80.00    123.00 ! RETINOL SCH1, Schiff's base, deprotonated, adjusted for improper, xxwy
CG331  CG2D1  NG2P1    47.00    125.60 ! RETINOL SCH2, Schiff's base, protonated, adjusted for improper, xxwy
CG331  CG2D1  HGA4     22.00    117.00 ! LIPID propene, yin,adm jr., 12/95
CG331  CG2D1  HGR52    42.00    120.40 ! RETINOL SCH2, Schiff's base, protonated
NG2D1  CG2D1  HGA4     49.00    119.50 ! RETINOL SCH1, Schiff's base, deprotonated, adjusted for improper, xxwy
NG2P1  CG2D1  HGR52    39.00    114.00 ! RETINOL SCH2, Schiff's base, protonated, adjusted for improper, xxwy
CG2D1  CG2D1O NG301    60.00    122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D1O NG311    60.00    122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D1O OG3R60   40.00    126.00 ! PY01, 4h-pyran, maintain 360 around apex angle
CG2D1  CG2D1O HGA4     52.00    122.00 ! PY01, 4h-pyran
CG2D2  CG2D1O NG321    80.00    128.00 ! AMET, ethenamine; mp2-geom, molvib; pram
CG2D2  CG2D1O OG301    65.00    123.50 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D1O HGA4     44.00    121.00 ! MOET, Methoxyethene, xxwy
CG2DC1 CG2D1O NG301    60.00    122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2DC1 CG2D1O NG311    60.00    122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2DC1 CG2D1O OG301    56.00    124.50 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2DC1 CG2D1O OG3R60   40.00    128.00 ! PY02, 2h-pyran
CG2DC1 CG2D1O HGA4     42.00    120.00 ! PY02, 2h-pyran
NG301  CG2D1O HGA4     42.00    119.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG311  CG2D1O HGA4     42.00    119.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG321  CG2D1O HGA4     30.00    113.00 ! AMET, ethenamine; mp2-geom, molvib; pram
OG301  CG2D1O HGA4     30.00    115.50 ! MOET, Methoxyethene, xxwy
OG3R60 CG2D1O HGA4     30.00    112.00 ! PY01, 4h-pyran
CG2D1  CG2D2  HGA5     45.00    120.50 ! LIPID propene, yin,adm jr., 12/95
CG2D1O CG2D2  HGA5     35.00    120.50 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D2  HGA5     55.50    120.50 ! LIPID ethene, yin,adm jr., 12/95
CG2D2O CG2D2  HGA5     35.00    120.50 ! MOET, Methoxyethene, xxwy
HGA5   CG2D2  HGA5     19.00    119.00 ! LIPID propene, yin,adm jr., 12/95
CG2D1  CG2D2O NG301    60.00    122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D2O NG311    60.00    122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D2O OG3R60   40.00    126.00 ! PY01, 4h-pyran, maintain 360 around apex angle
CG2D1  CG2D2O HGA4     52.00    122.00 ! PY01, 4h-pyran
CG2D2  CG2D2O NG321    80.00    128.00 ! AMET, ethenamine; mp2-geom, molvib; pram
CG2D2  CG2D2O OG301    65.00    123.50 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D2O HGA4     44.00    121.00 ! MOET, Methoxyethene, xxwy
CG2DC2 CG2D2O NG301    60.00    122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2DC2 CG2D2O NG311    60.00    122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2DC2 CG2D2O OG301    56.00    124.50 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2DC2 CG2D2O OG3R60   40.00    128.00 ! PY02, 2h-pyran
CG2DC2 CG2D2O HGA4     42.00    120.00 ! PY02, 2h-pyran
NG301  CG2D2O HGA4     42.00    119.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG311  CG2D2O HGA4     42.00    119.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG321  CG2D2O HGA4     30.00    113.00 ! AMET, ethenamine; mp2-geom, molvib; pram
OG301  CG2D2O HGA4     30.00    115.50 ! MOET, Methoxyethene, xxwy
OG3R60 CG2D2O HGA4     30.00    112.00 ! PY01, 4h-pyran
CG2D1O CG2DC1 CG2DC2   48.00    120.00 ! PY02, 2h-pyran
CG2D1O CG2DC1 CG2O1    65.00    113.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 5.0 107.8 but that's too unlikely ==> re-optimize
CG2D1O CG2DC1 CG321    43.50    126.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 43.50 128.00 but that's unlikely ==> re-optimize
CG2D1O CG2DC1 HGA4     42.00    122.00 ! PY02, 2h-pyran
CG2DC1 CG2DC1 CG2DC2   48.00    123.00 ! RETINOL 13DP, Pentadiene @@@@@ Kenno: 123.5-->123.0 @@@@@
CG2DC1 CG2DC1 CG2O1    48.00    123.50 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O3    48.00    123.50 ! RETINOL PRAC
CG2DC1 CG2DC1 CG2O4    60.00    120.00 ! RETINOL RTAL unmodified
CG2DC1 CG2DC1 CG301    48.00    123.50 ! RETINOL MECH
CG2DC1 CG2DC1 CG321    48.00    123.50 ! RETINOL MECH
CG2DC1 CG2DC1 CG331    48.00    123.50 ! RETINOL BTE2, 2-butene
CG2DC1 CG2DC1 HGA4     42.00    119.00 ! RETINOL BTE2, 2-butene
CG2DC2 CG2DC1 CG2DC3   48.00    123.50 ! RETINOL 13DB, 1,3-Butadiene
CG2DC2 CG2DC1 CG301    48.00    123.50 ! RETINOL MECH
CG2DC2 CG2DC1 CG331    48.00    113.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC2 CG2DC1 NG2P1    40.00    125.60 ! RETINOL SCH3, Schiff's base, protonated
CG2DC2 CG2DC1 HGA4     42.00    118.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC2 CG2DC1 HGR52    42.00    120.40 ! RETINOL SCH3, Schiff's base, protonated
CG2DC3 CG2DC1 CG2O3    40.00    119.00   35.00   2.5267 ! RETINOL PRAC
CG2DC3 CG2DC1 CG2O4    60.00    120.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC1 CG2O5    35.00    118.60 ! BEON, butenone, kevo
CG2DC3 CG2DC1 CG2R61   29.00    122.00 ! STYR, styrene, xxwy & oashi
CG2DC3 CG2DC1 CG331    48.00    123.50 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC3 CG2DC1 HGA4     42.00    118.00 ! RETINOL 13DB, 1,3-Butadiene
CG2O1  CG2DC1 CG321    65.00    123.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 125.0 124.2 but that's unlikely ==> re-optimize
CG2O1  CG2DC1 HGA4     52.00    119.50 ! RETINOL CROT
CG2O3  CG2DC1 HGA4     52.00    119.50 ! RETINOL PRAC
CG2O4  CG2DC1 HGA4     32.00    122.00 ! RETINOL RTAL unmodified
CG2O5  CG2DC1 HGA4     32.00    123.40 ! BEON, butenone, kevo
CG2R61 CG2DC1 NG2D1    56.00    117.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
CG2R61 CG2DC1 HGA4     32.00    120.00 ! HDZ1b, hydrazone model cmpd 1b; STYR, styrene; kevo, xxwy, oashi
CG321  CG2DC1 CG331    48.00    123.50 ! RETINOL MECH
CG321  CG2DC1 HGA4     40.00    116.00 ! RETINOL PROL
CG331  CG2DC1 CG331    47.00    113.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene
CG331  CG2DC1 HGA4     42.00    117.50 ! RETINOL BTE2, 2-butene
NG2D1  CG2DC1 HGA4     38.00    123.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
NG2P1  CG2DC1 HGR52    38.00    114.00 ! RETINOL SCH2, Schiff's base, protonated
CG2D2O CG2DC2 CG2DC1   48.00    120.00 ! PY02, 2h-pyran
CG2D2O CG2DC2 CG2O1    65.00    113.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 5.0 107.8 but that's too unlikely ==> re-optimize
CG2D2O CG2DC2 CG321    43.50    126.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 43.50 128.00 but that's unlikely ==> re-optimize
CG2D2O CG2DC2 HGA4     42.00    122.00 ! PY02, 2h-pyran
CG2DC1 CG2DC2 CG2DC2   48.00    123.00 ! RETINOL 13DP, Pentadiene @@@@@ Kenno: 123.5-->123.0 @@@@@
CG2DC1 CG2DC2 CG2DC3   48.00    123.50 ! RETINOL 13DB, 1,3-Butadiene
CG2DC1 CG2DC2 CG301    48.00    123.50 ! RETINOL MECH
CG2DC1 CG2DC2 CG331    48.00    113.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC1 CG2DC2 NG2P1    40.00    125.60 ! RETINOL SCH3, Schiff's base, protonated
CG2DC1 CG2DC2 HGA4     42.00    118.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC1 CG2DC2 HGR52    42.00    120.40 ! RETINOL SCH3, Schiff's base, protonated
CG2DC2 CG2DC2 CG2O1    48.00    123.50 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O3    48.00    123.50 ! RETINOL PRAC
CG2DC2 CG2DC2 CG2O4    60.00    120.00 ! RETINOL RTAL unmodified
CG2DC2 CG2DC2 CG301    48.00    123.50 ! RETINOL MECH
CG2DC2 CG2DC2 CG321    48.00    123.50 ! RETINOL MECH
CG2DC2 CG2DC2 CG331    48.00    123.50 ! RETINOL BTE2, 2-butene
CG2DC2 CG2DC2 HGA4     42.00    119.00 ! RETINOL BTE2, 2-butene
CG2DC3 CG2DC2 CG2O3    40.00    119.00   35.00   2.5267 ! RETINOL PRAC
CG2DC3 CG2DC2 CG2O4    60.00    120.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC2 CG2O5    35.00    118.60 ! BEON, butenone, kevo
CG2DC3 CG2DC2 CG2R61   29.00    122.00 ! STYR, styrene, xxwy & oashi
CG2DC3 CG2DC2 CG331    48.00    123.50 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC3 CG2DC2 HGA4     42.00    118.00 ! RETINOL 13DB, 1,3-Butadiene
CG2O1  CG2DC2 CG321    65.00    123.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 125.0 124.2 but that's unlikely ==> re-optimize
CG2O1  CG2DC2 HGA4     52.00    119.50 ! RETINOL CROT
CG2O3  CG2DC2 HGA4     52.00    119.50 ! RETINOL PRAC
CG2O4  CG2DC2 HGA4     32.00    122.00 ! RETINOL RTAL unmodified
CG2O5  CG2DC2 HGA4     32.00    123.40 ! BEON, butenone, kevo
CG2R61 CG2DC2 NG2D1    56.00    117.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
CG2R61 CG2DC2 HGA4     32.00    120.00 ! HDZ1b, hydrazone model cmpd 1b; STYR, styrene; kevo, xxwy, oashi
CG321  CG2DC2 CG331    48.00    123.50 ! RETINOL MECH
CG321  CG2DC2 HGA4     40.00    116.00 ! RETINOL PROL
CG331  CG2DC2 CG331    47.00    113.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene
CG331  CG2DC2 HGA4     42.00    117.50 ! RETINOL BTE2, 2-butene
NG2D1  CG2DC2 HGA4     38.00    123.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
NG2P1  CG2DC2 HGR52    38.00    114.00 ! RETINOL SCH2, Schiff's base, protonated
CG251O CG2DC3 HGA5     35.00    120.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG2DC3 HGA5     35.00    120.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C1 CG2DC3 HGA5     45.00    120.50 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo
CG25C2 CG2DC3 HGA5     45.00    120.50 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo
CG2DC1 CG2DC3 HGA5     45.00    120.50 ! RETINOL 13DB, 1,3-Butadiene
CG2DC2 CG2DC3 HGA5     45.00    120.50 ! RETINOL 13DB, 1,3-Butadiene
HGA5   CG2DC3 HGA5     19.00    119.00 ! RETINOL 13DB, 1,3-Butadiene
NG2D1  CG2N1  NG311    50.00    125.00 ! MGU2, methylguanidine2
NG2D1  CG2N1  NG321   100.00    125.00 ! MGU1, methylguanidine; MGU2, methylguanidine2
NG2P1  CG2N1  NG2P1    52.00    120.00   90.00   2.36420 ! PROT changed from 60.0/120.3 for guanidinium (KK)
NG311  CG2N1  NG321    50.00    113.00 ! MGU2, methylguanidine2 kevo: sum=363 (deliberate)
NG321  CG2N1  NG321    75.00    113.00 ! MGU1, methylguanidine kevo: sum=363 (deliberate)
CG2R61 CG2N2  NG2P1    80.00    118.50 ! BAMI, benzamidinium, mp2 geom & movib, pram
CG331  CG2N2  NG2P1    52.00    118.50 ! AMDN, amidinium, mp2 geom, pram
NG2D1  CG2N2  NG321    85.00    127.00 ! MT2A, fylin
NG2D1  CG2N2  SG311    37.00    116.40 ! MT2A, fylin
NG2P1  CG2N2  NG2P1    52.00    123.00   90.00   2.36420 ! AMDN, amidinium, mp2 geom & movib, pram
NG321  CG2N2  SG311    56.00    116.60 ! MT2A, fylin
CG2DC1 CG2O1  NG2S1    80.00    116.50 ! RETINOL CROT
CG2DC1 CG2O1  NG2S2    85.00    113.00 80.0  2.46 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC1 CG2O1  OG2D1    80.00    122.50 ! RETINOL CROT
CG2DC2 CG2O1  NG2S1    80.00    116.50 ! RETINOL CROT
CG2DC2 CG2O1  NG2S2    85.00    113.00 80.0  2.46 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC2 CG2O1  OG2D1    80.00    122.50 ! RETINOL CROT
CG2R61 CG2O1  NG2S1    80.00    116.50 ! HDZ2, hydrazone model cmpd 2
CG2R61 CG2O1  NG2S2    50.00    110.23 ! 3NAP, nicotamide (PYRIDINE pyr-CONH2), yin
CG2R61 CG2O1  OG2D1    30.00    121.00 ! reverted to 3NAP, nicotamide. Kenno: compromise with NMA and HDZ2 ==> 124.5 --> 121.00
CG2R62 CG2O1  NG2S2    85.00    113.00 80.0  2.46 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 CG2O1  OG2D1    85.00    118.50 20.0  2.43 ! NA nad/ppi, jjp1/adm jr. 7/95
CG311  CG2O1  NG2S0    20.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG2O1  NG2S1    80.00    116.50 ! PROT NMA Vib Modes (LK)
CG311  CG2O1  NG2S2    50.00    116.50   50.00   2.45000 ! PROT adm jr. 8/13/90  geometry and vibrations
CG311  CG2O1  OG2D1    80.00    121.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG314  CG2O1  NG2S0    20.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG314  CG2O1  NG2S1    80.00    116.50 ! PROT NMA Vib Modes (LK)
CG314  CG2O1  NG2S2    50.00    116.50   50.00   2.45000 ! PROT adm jr. 8/13/90  geometry and vibrations
CG314  CG2O1  OG2D1    80.00    121.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG321  CG2O1  NG2S0    20.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG321  CG2O1  NG2S1    80.00    116.50 ! PROT NMA Vib Modes (LK)
CG321  CG2O1  NG2S2    50.00    116.50   50.00   2.45000 ! PROT adm jr. 8/13/90  geometry and vibrations
CG321  CG2O1  OG2D1    80.00    121.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG324  CG2O1  NG2S0    20.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG324  CG2O1  NG2S1    80.00    116.50 ! PROT NMA Vib Modes (LK)
CG324  CG2O1  NG2S2    50.00    116.50   50.00   2.45000 ! PROT adm jr. 8/13/90  geometry and vibrations
CG324  CG2O1  OG2D1    80.00    121.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG331  CG2O1  NG2S0    40.00    115.00 ! DMF, Dimethylformamide, xxwy
CG331  CG2O1  NG2S1    80.00    116.50 ! PROT NMA Vib Modes (LK)
CG331  CG2O1  NG2S2    50.00    116.50   50.00   2.45000 ! PROT adm jr. 8/13/90  geometry and vibrations
CG331  CG2O1  OG2D1    80.00    121.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG3C51 CG2O1  NG2S0    20.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1    80.00    116.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S2    80.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  OG2D1    80.00    118.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S0    20.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1    80.00    116.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S2    80.00    112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  OG2D1    80.00    118.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  OG2D1    80.00    124.00 ! DMF, Dimethylformamide, xxwy
NG2S0  CG2O1  HGR52    43.00    115.00 ! DMF, Dimethylformamide, xxwy
NG2S1  CG2O1  OG2D1    80.00    122.50 ! PROT NMA Vib Modes (LK)
NG2S2  CG2O1  OG2D1    75.00    122.50   50.00   2.37000 ! PROT adm jr. 4/10/91, acetamide update
NG2S2  CG2O1  HGR52    44.00    111.00   50.00   1.98000 ! PROT, formamide
OG2D1  CG2O1  HGR52    44.000   122.00 ! kevo reverted to adm jr., 5/13/91, formamide geometry and vibrations
CG2R61 CG2O2  OG2D1    70.00    123.10   20.00   2.4420 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal
CG2R61 CG2O2  OG302    50.00    111.00   20.00   2.3600 ! MBOA, methylbenzoate (UB term has been adjusted), jal
CG2R61 CG2O2  OG311    40.00    113.90   30.00   2.3700 ! ZOIC, benzoic acid (UB term has been adjusted), jal
CG311  CG2O2  OG2D1    70.00    125.00   20.00   2.44200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate
CG311  CG2O2  OG302    55.00    109.00   20.00   2.3260 ! AMGA, Alpha Methyl Glut Acid CDCA Amide
CG311  CG2O2  OG311    55.00    110.50 ! drug design project, xxwy
CG321  CG2O2  OG2D1    70.00    125.00   20.00   2.44200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate
CG321  CG2O2  OG302    55.00    109.00   20.00   2.3260 ! LIPID methyl acetate
CG321  CG2O2  OG311    55.00    110.50 ! PROT adm jr, 10/17/90, acetic acid vibrations
CG331  CG2O2  OG2D1    70.00    125.00   20.00   2.44200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate
CG331  CG2O2  OG302    55.00    109.00   20.00   2.3260 ! LIPID methyl acetate
CG331  CG2O2  OG311    55.00    110.50 ! PROT adm jr, 10/17/90, acetic acid vibrations
OG2D1  CG2O2  OG302    90.00    125.90  160.0   2.2576 ! LIPID acetic acid
OG2D1  CG2O2  OG311    50.00    123.00   210.00   2.26200 ! PROT adm jr, 10/17/90, acetic acid vibrations
OG2D1  CG2O2  HGR52    39.00    119.00 ! FORH, formic acid, xxwy
OG311  CG2O2  HGR52    47.00    105.00 ! FORH, formic acid, xxwy
CG2DC1 CG2O3  OG2D2    40.00    116.00   50.00   2.3530 ! RETINOL PRAC
CG2DC2 CG2O3  OG2D2    40.00    116.00   50.00   2.3530 ! RETINOL PRAC
CG2O5  CG2O3  OG2D2    95.00    116.00 ! BIPHENYL ANALOGS unmodified, peml
CG2R61 CG2O3  OG2D2    40.00    116.00   50.00   2.3530  ! 3CPY, pyridine-3-carboxylate (PYRIDINE nicotinic acid), yin
CG301  CG2O3  OG2D2    40.00    116.00  50.00  2.353 ! AMOL, alpha-methoxy-lactic acid, og
CG311  CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK)
CG314  CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK)
CG321  CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK)
CG324  CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK)
CG331  CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK)
CG3C51 CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O3  OG2D2    40.00    116.00   50.00   2.35300 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D2  CG2O3  OG2D2   100.00    128.00   70.00   2.25870 ! PROT adm jr. 7/23/91, correction, ACETATE (KK)
OG2D2  CG2O3  HGR52    45.00    116.00 ! FORA, formate, kevo (sum=360)
CG2DC1 CG2O4  OG2D1    75.00    126.00 ! RETINOL PRAL only angle modified
CG2DC1 CG2O4  HGR52    15.00    116.00 ! RETINOL PRAL only angle modified
CG2DC2 CG2O4  OG2D1    75.00    126.00 ! RETINOL PRAL only angle modified
CG2DC2 CG2O4  HGR52    15.00    116.00 ! RETINOL PRAL only angle modified
CG2R61 CG2O4  OG2D1    75.00    126.00 ! ALDEHYDE benzaldehyde only angle unmodified
CG2R61 CG2O4  HGR52    15.00    116.00 ! ALDEHYDE benzaldehyde only angle unmodified
CG321  CG2O4  OG2D1    45.00    126.00 ! ALDEHYDE propionaldehyde adm 11/08
CG321  CG2O4  HGR52    65.00    116.00 ! ALDEHYDE propionaldehyde adm 11/08
CG331  CG2O4  OG2D1    45.00    126.00 ! ALDEHYDE acetaldehyde adm 11/08
CG331  CG2O4  HGR52    65.00    116.00 ! ALDEHYDE acetaldehyde adm 11/08
OG2D1  CG2O4  HGR52    65.00    118.00 ! ALDEHYDE acetaldehyde adm 11/08
CG2DC1 CG2O5  CG331    35.00    116.00 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo
CG2DC1 CG2O5  OG2D3    70.00    121.80 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo
CG2DC2 CG2O5  CG331    35.00    116.00 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo
CG2DC2 CG2O5  OG2D3    70.00    121.80 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo
CG2O3  CG2O5  CG2R61   40.00    117.20 ! BIPHENYLS BF7 C37, sum of equilibrium angles, kevo
CG2O3  CG2O5  OG2D3    95.00    121.50 ! BIPHENYLS BF7, C37 new init guess by Kenno based on ACO adm 11/08 ==> re-optimize
CG2R61 CG2O5  CG311    40.00    117.20 ! BIPHENYLS BF6 C36, sum of equilibrium angles, kevo
CG2R61 CG2O5  CG321    20.00    116.50 ! PHEK, phenyl ethyl ketone; from 3ACP, 3-acetylpyridine; mcs
CG2R61 CG2O5  CG331    60.00    116.50 ! PHMK, phenyl methyl ketone, mcs
CG2R61 CG2O5  OG2D3    70.00    121.30 ! 3ACP, 3-acetylpyridine; BF6 BF7 C36 C37; PHMK, phenyl methyl ketone; verified by mcs
CG311  CG2O5  OG2D3    95.00    121.50 ! BIPHENYLS BF6, C36 new init guess by Kenno based on ACO adm 11/08 ==> re-optimize
CG321  CG2O5  CG321    35.00    115.60 ! CHON, cyclohexanone; from ACO, acetone; yapol
CG321  CG2O5  CG331    35.00    115.60 ! BTON, butanone; from ACO, acetone; yapol
CG321  CG2O5  OG2D3    75.00    122.20 ! BTON, butanone; from ACO, acetone; yapol
CG331  CG2O5  CG331    35.00    115.60 ! ACO, acetone adm 11/08
CG331  CG2O5  OG2D3    75.00    122.20 ! ACO, acetone adm 11/08
NG2S1  CG2O6  OG2D1    60.00    125.70 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo
NG2S1  CG2O6  OG302    90.00    110.30 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo
NG2S2  CG2O6  NG2S2    70.00    115.00 ! UREA, Urea
NG2S2  CG2O6  OG2D1    75.00    122.50   50.00   2.37000 ! UREA, Urea. Uses a slack parameter from PROT adm jr. 4/10/91, acetamide update ==> re-optimize
OG2D1  CG2O6  OG302    70.00    123.50 ! DMCB & DECB & DMCA, dimethyl & diehtyl carbamate and dimethyl carbonate, cacha & kevo
OG2D2  CG2O6  OG2D2    40.00    120.00   99.5   2.24127 ! PROTMOD carbonate
OG2D2  CG2O6  OG311    79.00    120.00 ! CO31, bicarbonate, xxwy
OG302  CG2O6  OG302    85.00    105.00 ! DMCA, dimethyl carbonate, xxwy
SG2D1  CG2O6  SG311    70.00    124.00 ! DMTT, dimethyl trithiocarbonate, kevo
SG311  CG2O6  SG311    40.00    112.00 ! DMTT, dimethyl trithiocarbonate, kevo
NG2D1  CG2O7  OG2D5    42.00    172.00 ! MICY, EICY: isocyanates, xxwy
OG2D5  CG2O7  OG2D5    45.00    180.00 ! PROT CO2, JES; re-optimized by kevo
CG2R51 CG2R51 CG2R51   90.00    107.20 ! PYRL, pyrrole
CG2R51 CG2R51 CG2R52   90.00    106.00 ! PYRZ, pyrazole
CG2R51 CG2R51 CG2R53   100.00   116.50 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R51 CG2R57   90.00    107.20 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51; lf
CG2R51 CG2R51 CG2RC0   85.00    105.70   25.00 2.26100 !adm,dec06(106.4) INDO/TRP
CG2R51 CG2R51 CG2RC7   70.00    106.90 ! AZUL, Azulene, kevo
CG2R51 CG2R51 CG321    45.80    130.00 ! PROT his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
CG2R51 CG2R51 CG331    45.80    130.00 ! PROT his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
CG2R51 CG2R51 CG3C52  115.00    109.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 CG3C54  115.00    109.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
CG2R51 CG2R51 NG2R50  130.00    110.00 ! PROT his, ADM JR., 7/20/89
CG2R51 CG2R51 NG2R51  130.00    106.00 !adm,dec06 110.6, PROT his, ADM JR., 7/20/89
CG2R51 CG2R51 NG2R52  145.00    108.00 ! PROT his, ADM JR., 7/20/89
CG2R51 CG2R51 NG2R57  130.00    106.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51; lf
CG2R51 CG2R51 NG2RC0  130.00    108.20 ! INDZ, indolizine, kevo
CG2R51 CG2R51 NG3C51  105.00    111.80 ! 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 NG3P2   120.00    111.00 ! 2PRP, 2-pyrroline.H+, kevo
CG2R51 CG2R51 OG2R50  130.00    111.70 ! FURA, furan @@@@@ Kenno: 108-->112 @@@@@
CG2R51 CG2R51 OG3C51  135.00    113.20 ! 2DHF, 2,3-dihydrofuran, kevo
CG2R51 CG2R51 SG2R50  105.00    109.00 ! THIP, thiophene
CG2R51 CG2R51 HGR51    32.00    126.40   25.00 2.17300 ! INDO/TRP
CG2R51 CG2R51 HGR52    22.00    130.00   15.00   2.21500 ! PROT adm jr., 6/27/90, his
CG2R52 CG2R51 HGR51    15.00    127.60 !x 2HPR, 2H-pyrrole; 2HPP, 2H-pyrrole.H+, kevo
CG2R53 CG2R51 HGR51    10.00    117.10 ! B2FO, 5H-furan-2-one, ctsai
CG2R57 CG2R51 NG2R51  130.00    106.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51; lf
CG2R57 CG2R51 HGR51    32.00    126.40   25.00   2.17300 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 HGR51; lf
CG2R57 CG2R51 HGR52    22.00    130.00   15.00   2.21500 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 HGR52; lf
CG2RC0 CG2R51 CG321    30.00    126.70 ! INDO/TRP
CG2RC0 CG2R51 CG331    30.00    126.70 ! INDO/TRP
CG2RC0 CG2R51 NG2R51  100.00    107.50 ! ISOI, isoindole, kevo
CG2RC0 CG2R51 HGR51    32.00    126.40   25.00 2.25500 ! INDO/TRP
CG2RC0 CG2R51 HGR52    31.00    128.50 ! ISOI, isoindole, kevo
CG2RC7 CG2R51 HGR51    32.00    126.70 ! AZUL, Azulene, kevo
CG321  CG2R51 NG2R50   45.80    120.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT
CG321  CG2R51 NG2R51   45.80    124.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT
CG321  CG2R51 NG2R52   45.80    122.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT
CG331  CG2R51 NG2R51   45.80    124.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT
CG3C52 CG2R51 HGR51    29.00    124.60 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo
CG3C54 CG2R51 HGR51    13.00    124.60 ! 124.6 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
NG2R50 CG2R51 HGR52    25.00    120.00   20.00   2.14000 ! PROT adm jr., 3/24/92
NG2R51 CG2R51 HGR52    25.00    124.00   20.00   2.14000 ! PROT adm jr., 3/24/92
NG2R52 CG2R51 HGR52    22.00    122.00   15.00   2.18000 ! PROT his, adm jr., 6/27/90
NG2R57 CG2R51 HGR52    25.00    124.00   20.00   2.14000 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 HGR52; lf
NG2RC0 CG2R51 HGR52    31.00    121.80 ! INDZ, indolizine, kevo
NG3C51 CG2R51 HGR52    35.00    118.20 ! 2PRL, 2-pyrroline, kevo
NG3P2  CG2R51 HGR52    35.00    119.00 ! 2PRP, 2-pyrroline.H+, kevo
OG2R50 CG2R51 HGR52    50.00    118.30 ! FURA, furan @@@@@ Kenno: 122 --> 118 @@@@@
OG3C51 CG2R51 HGR52    39.00    116.80 ! 2DHF, 2,3-dihydrofuran, kevo
SG2R50 CG2R51 HGR52    45.00    121.00 ! THIP, thiophene
CG2R51 CG2R52 NG2R50  110.00    110.50 ! PYRZ, pyrazole
CG2R51 CG2R52 NG2R52  121.00    110.00 ! 2HPP, 2H-pyrrole.H+ C4-C5-N1, kevo
CG2R51 CG2R52 HGR52    32.00    126.50 ! PYRZ, pyrazole
CG2R52 CG2R52 NG2R50   70.00    106.00 ! TRZ2, 2H-1,2,3-triazole, lf
CG2R52 CG2R52 HGR52    30.00    131.00 ! TRZ2, 2H-1,2,3-triazole, lf
CG2RC0 CG2R52 NG2R50  150.00    110.40 ! INDA, 1H-indazole, kevo
CG2RC0 CG2R52 HGR52    32.00    126.60 ! INDA, 1H-indazole, kevo
CG3C52 CG2R52 NG2R50  170.00    112.00 !x 2PRZ, 2-pyrazoline; 3HPR, 3H-pyrrole N2-C3-C4, kevo
CG3C52 CG2R52 HGR52    47.00    125.00 !x 2PRZ, 2-pyrazoline; 3HPR, 3H-pyrrole H3-C3-C4, kevo
NG2R50 CG2R52 HGR52    32.00    123.00 ! PYRZ, pyrazole
NG2R52 CG2R52 HGR52    35.00    123.50 ! 2HPP, 2H-pyrrole.H+ N1-C5-H5, kevo
CG251O CG2R53 NG2R53   55.00    108.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG251O CG2R53 OG2D1    55.00    124.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG2R53 NG2R53   55.00    108.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG2R53 OG2D1    55.00    124.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C1 CG2R53 NG2R51   50.00    107.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C1 CG2R53 OG2D1    55.00    125.50 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2R53 NG2R51   50.00    107.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2R53 OG2D1    55.00    125.50 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R51 CG2R53 OG2D1    60.80    127.50 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R53 OG3C51   65.50    105.00 ! B2FO, 5H-furan-2-one, ctsai
CG3C41 CG2R53 NG2R43  120.00    104.50 ! AZDO, 2-azetidinone, kevo
CG3C41 CG2R53 OG2D1    60.00    135.70 ! AZDO, 2-azetidinone, lsk & kevo
CG3C52 CG2R53 NG2R53  120.00    105.50 ! 2PDO, 2-pyrrolidinone N1-C2-C3 v, kevo
CG3C52 CG2R53 OG2D1    65.00    126.70 ! 2PDO, 2-pyrrolidinone, kevo
CG3C52 CG2R53 OG3C51   90.00    105.80 ! GBL, Gamma-butyrolactone, ctsai & kevo
NG2R43 CG2R53 OG2D1    60.00    134.30 ! AZDO, 2-azetidinone, lsk & kevo
NG2R50 CG2R53 NG2R50  100.00    111.00 ! TRZ4, triazole124, xxwy
NG2R50 CG2R53 NG2R51  100.00    113.00 ! NA Gua 5R)
NG2R50 CG2R53 NG3C51  160.00    117.40 ! 2IMI, 2-imidazoline N1-C2-N3 d1a,d1, kevo
NG2R50 CG2R53 OG2R50  120.00    115.70 ! OXAZ, oxazole @@@@@ Kenno: 108 --> 115.7 @@@@@
NG2R50 CG2R53 SG2R50  110.00    117.20 ! THAZ, thiazole @@@@@ Kenno: 112 --> 117.2 @@@@@
NG2R50 CG2R53 HGR52    39.00    124.80 ! NA Ade h8, G,A
NG2R51 CG2R53 OG2D1    70.00    127.50 ! MEOI, methyleneoxindole, kevo & xxwy
NG2R51 CG2R53 HGR52    40.00    122.20 ! NA Gua  h8 (NN4 CG2R53HN3 124.8)
NG2R52 CG2R53 NG2R52  145.00    108.00 ! PROT his, ADM JR., 7/20/89
NG2R52 CG2R53 HGR53    32.00    126.00   25.00   2.14000 ! PROT his, adm jr., 6/27/90
NG2R53 CG2R53 NG2R53   75.00    104.40 ! MHYO, 5-methylenehydantoin, xxwy
NG2R53 CG2R53 OG2D1    65.00    127.80 ! 2PDO, 2-pyrrolidinone, kevo
NG2R53 CG2R53 SG2D1    45.00    127.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG2R53 SG311    70.00    109.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG3C51 CG2R53 HGR52    32.00    117.80 ! 2IMI, 2-imidazoline N1-C2-H2, kevo
OG2D1  CG2R53 OG3C51   64.00    127.50 ! GBL, Gamma-butyrolactone, ctsai & kevo
OG2D1  CG2R53 SG311    55.00    125.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi
OG2R50 CG2R53 HGR52    25.00    119.50   20.00   2.14000 ! OXAZ, oxazole @@@@@ Kenno: 120 -->119.5 @@@@@
SG2D1  CG2R53 SG311    45.00    124.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG2R50 CG2R53 HGR52    30.00    118.00 ! THAZ, thiazole
CG2R51 CG2R57 CG2R51   90.00    107.20 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51; lf
CG2R51 CG2R57 CG2R57   33.00    126.40 ! 33BPO, 3,3-bipyrrole, lf
CG2R51 CG2R57 NG2R57   42.50    126.40 ! 13BPO, 1,3-bipyrrole, lf
CG1N1  CG2R61 CG2R61   35.00    120.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) Kenno: 119 --> 120
CG2DC1 CG2R61 CG2R61   36.00    120.00 ! STYR, styrene & HDZ2, hydrazone model cmpd 2; xxwy & oashi; verified by kevo
CG2DC2 CG2R61 CG2R61   36.00    120.00 ! STYR, styrene & HDZ2, hydrazone model cmpd 2; xxwy & oashi; verified by kevo
CG2N2  CG2R61 CG2R61   25.00    120.00 ! BAMI, benzamidinium, mp2 molvib, pram
CG2O1  CG2R61 CG2R61   45.00    119.00 ! reverted to 3NAP, nicotinamide
CG2O1  CG2R61 CG2RC0   60.00    120.00 ! HDZ2, hydrazone model cmpd 2
CG2O2  CG2R61 CG2R61   45.00    120.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal
CG2O3  CG2R61 CG2R61   45.00    119.00 ! 3CB, Benzoate. Based on a slack parameter from 3ACP, 3-acetylpyridine ==> re-optimize
CG2O4  CG2R61 CG2R61   45.00    119.80 ! ALDEHYDE benzaldehyde unmodified
CG2O5  CG2R61 CG2R61   45.00    120.00 ! PHMK, PHEK, sum of equilibrium angles, kevo
CG2R61 CG2R61 CG2R61   40.00    120.00   35.00   2.41620 ! PROT JES 8/25/89
CG2R61 CG2R61 CG2R62   40.00    119.00   35.00   2.41620 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R61 CG2R63   40.00    120.00   35.00   2.41620 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R61 CG2R64   40.00    115.50   35.00   2.41620 ! 18NFD, 1,8-naphthyridine, erh
CG2R61 CG2R61 CG2R66   40.00    119.00   35.00   2.41620 ! NAMODEL difluorotoluene
CG2R61 CG2R61 CG2R67   40.00    120.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 CG2RC0   50.00    120.00 !adm,dec06 113.20 ! INDO/TRP
CG2R61 CG2R61 CG311    45.80    120.00 ! modified by kevo for improved transferability
CG2R61 CG2R61 CG312    45.80    120.00 ! BDFP, BDFD, Difuorobenzylphosphonate, modified by kevo for improved transferability
CG2R61 CG2R61 CG321    45.80    120.00 ! EBEN, ethylbenzene, modified by kevo for improved transferability
CG2R61 CG2R61 CG324    45.80    120.00 ! BPIP, N-Benzyl PIP, modified by kevo for improved transferability
CG2R61 CG2R61 CG331    45.80    120.00 ! TOLU, toluene, modified by kevo for improved transferability
CG2R61 CG2R61 NG2O1    20.00    120.00 ! NITB, nitrobenzene
CG2R61 CG2R61 NG2R60   20.00    124.00 ! PYRIDINE pyridine, yin
CG2R61 CG2R61 NG2R61  125.00    120.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R61 NG2R62   20.00    124.00 ! PYRD, pyridazine
CG2R61 CG2R61 NG2RC0  100.00    121.40 ! INDZ, indolizine, kevo
CG2R61 CG2R61 NG2S1    40.00    120.00   35.00   2.4162 ! RESI PACP, FRET AND OTHERS
CG2R61 CG2R61 NG2S3    60.00    121.00 ! PYRIDINE aminopyridine, adm jr., 7/94
CG2R61 CG2R61 NG301    42.00    120.00 ! DMAN, N,N-dimethylaniline, kevo
CG2R61 CG2R61 NG311    40.00    120.00 ! FEOZ, phenoxazine, erh
CG2R61 CG2R61 NG3N1    48.00    122.00 ! PHHZ, phenylhydrazine, ed
CG2R61 CG2R61 OG301   110.00    120.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 OG303    75.00    120.00 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 CG2R61 OG311    45.20    120.00 ! PYRIDINE phenol, yin
CG2R61 CG2R61 OG312    40.00    120.00 ! PROT adm jr. 8/27/91, phenoxide
CG2R61 CG2R61 OG3R60   40.00    120.00 ! FEOZ, phenoxazine, erh
CG2R61 CG2R61 SG311    40.00    120.00 ! FETZ, phenothiazine, erh
CG2R61 CG2R61 SG3O1    10.0     122.3000  ! benzene sulfonic acid anion, og
CG2R61 CG2R61 SG3O2    35.00    119.00 ! BSAM, benzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 CG2R61 CLGR1    60.00    120.00 ! CHLB, chlorobenzene
CG2R61 CG2R61 BRGR1    45.00    120.00 ! BROB, bromobenzene
CG2R61 CG2R61 IGR1     45.00    120.00 ! IODB, iodobenzene
CG2R61 CG2R61 HGR61    30.00    120.00   22.00   2.15250 ! PROT JES 8/25/89 benzene
CG2R61 CG2R61 HGR62    30.00    120.00   22.00   2.15250 ! BROB, bromobenzene
CG2R62 CG2R61 HGR61    20.00    121.00   22.00   2.15250 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R63 CG2R61 HGR62    18.00    120.00   22.00   2.15250 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from CG2R64 CG2R61 HGR61; isg
CG2R64 CG2R61 NG2R60   20.00    123.40 ! PTID, pteridine, erh
CG2R64 CG2R61 OG311    45.20    120.00 ! 2A3HPD, from PYRIDINE phenol, cacha
CG2R64 CG2R61 HGR61    30.00    120.00   22.00   2.15250 ! 2AMP, 2-amino pyridine, from PROT benzene, kevo
CG2R66 CG2R61 CG2R66   40.00    117.00   35.00   2.41620 ! NAMODEL difluorotoluene
CG2R66 CG2R61 CG331    45.80    120.00 ! NAMODEL difluorotoluene
CG2R66 CG2R61 NG2R60   20.00    124.00 ! 3FLP, 3-fluoropyridine. Kenno: copied from pyridine while retrofitting CG2R66 ==> re-optimize
CG2R66 CG2R61 NG2S1    40.00    120.00   35.00   2.4162 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL TMCH/MECH while retrofitting CG2R66 ==> re-optimize
CG2R66 CG2R61 HGR62    30.00    121.50   22.00   2.15250 ! NAMODEL difluorotoluene
CG2R67 CG2R61 NG2R60   20.00    124.00 ! PYRIDINE pyridine, yin
CG2R67 CG2R61 HGR61    30.00    120.00 ! BIPHENYL ANALOGS, peml
CG2R67 CG2R61 HGR62    30.00    120.00 ! BIPHENYL ANALOGS, peml
CG2RC0 CG2R61 NG2R62   20.00    119.00 ! PUR9, purine(N9H); PUR7, purine(N7H), kevo
CG2RC0 CG2R61 HGR61    30.00    120.00   22.00 2.14600 ! 122 INDO/TRP
CG2RC0 CG2R61 HGR62    30.00    121.50 !  22.00   2.16830 ! PUR7, purine(N7H); PUR9, purine(N9H), kevo
CG321  CG2R61 NG2R60   45.80    122.30 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, cacha
CG331  CG2R61 NG2R60   45.80    122.30 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, cacha
NG2R60 CG2R61 BRGR1    45.00    120.00 ! 3A6BPD, Gamma-3-Amino-6-bromo Pyridine GA CDCA Amide, cacha
NG2R60 CG2R61 HGR62    30.00    116.00   35.00   2.10000 ! PYR1, pyridine %%% Kenno: 112->116
NG2R61 CG2R61 HGR62    33.00    115.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione, isg
NG2R62 CG2R61 HGR62    30.00    116.00   35.00   2.10000 ! PYRD, pyridazine %%% Kenno: 112->116
NG2RC0 CG2R61 HGR62    30.00    118.60 ! INDZ, indolizine, kevo
CG2O1  CG2R62 CG2R62   10.00    131.80 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R61 CG2R62 CG2R62   40.00    121.00 ! RIN, coumarin, isg
CG2R61 CG2R62 CG2R63  120.00    122.30 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 NG2R61   23.00    116.10 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 NG2R62   30.00    118.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R61 CG2R62 OG3R60   40.00    119.70 ! RIN, coumarin, isg
CG2R62 CG2R62 CG2R62   40.00    118.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 CG2R62 CG2R63  120.00    116.70 ! NA T
CG2R62 CG2R62 CG2R64   85.00    117.80 ! NA C
CG2R62 CG2R62 CG2R67   40.00    121.00 ! pyo3b, from CG2R61 CG2R62 CG2R62, fylin
CG2R62 CG2R62 CG331    40.00    124.20 ! NA 5mc, adm jr. 9/9/93
CG2R62 CG2R62 NG2R61   85.00    122.90 ! NA C
CG2R62 CG2R62 NG2R62   20.00    121.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R62 CG2R62 NG2R67   85.00    122.90 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 NG2R61; isg
CG2R62 CG2R62 OG3R60   10.00    119.30 ! RIN, coumarin, isg
CG2R62 CG2R62 HGR62    42.00    119.00 ! NA nadh/ppi, jjp1/adm jr. 7/95
CG2R62 CG2R62 HGR63    80.00    120.50 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R63 CG2R62 CG2R67  120.00    122.30 ! pyo2b, from CG2R61 CG2R62 CG2R63, fylin 
CG2R63 CG2R62 CG331    38.00    118.70 ! NA T, c5 methyl
CG2R63 CG2R62 HGR62    30.00    120.30 ! NA U, h5
CG2R64 CG2R62 HGR62    38.00    120.10 ! NA C h5
CG2R67 CG2R62 NG2R61   23.00    116.10 ! pyo3b, from CG2R61 CG2R62 NG2R61, fylin
CG2R67 CG2R62 NG2R62   30.00    118.00 ! PYRF, from CG2R61 CG2R62 NG2R62, fylin
CG2R67 CG2R62 HGR62    42.00    119.00 ! pyo3b, from CG2R62 CG2R62 HGR62, fylin
CG2R67 CG2R62 HGR63    80.00    120.50 ! PIUB, from CG2R62 CG2R62 HGR63, fylin
NG2R61 CG2R62 NG2R62   50.00    124.00 ! PYRH, from NG2R61 CG2R64 NG2R62, fylin
NG2R61 CG2R62 HGR62    44.00    115.00 ! NA C, h6
NG2R61 CG2R62 HGR63    80.00    117.50 ! NA nad/ppi, jjp1/adm jr. 7/95
NG2R62 CG2R62 HGR62    23.50    120.00   35.00   2.10000 ! 43HPY, 4(3H)-pyrimidinone, isg. Adjusting angle without UB (from NG2R62 CG2R61 HGR62) is problematic ==> RE-OPTIMIZE!
NG2R62 CG2R62 HGR63    50.50    118.50 ! PYRH, fylin
NG2R67 CG2R62 HGR62    44.00    118.10 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg
CG2R61 CG2R63 NG2R61   59.00    111.90 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R63 NG2R67   59.00    113.40 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from YTS2; isg
CG2R61 CG2R63 SG2D1    38.00    125.10 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R62 CG2R63 CG2R62   10.00    120.80 ! 4PYO, 4(1H)-pyridinone; from CG2R62 CG2R62 CG2R62; isg
CG2R62 CG2R63 NG2R61   70.00    113.50 ! NA T, adm jr. 11/97
CG2R62 CG2R63 NG2R67   70.00    115.70 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R62 NG2R61; isg
CG2R62 CG2R63 OG2D4   100.00    124.60 ! NA T, o4
CG2R62 CG2R63 OG3R60   10.00    121.50 ! RIN, coumarin, isg
CG2R62 CG2R63 SG2D1    52.00    123.50 ! YT2S, 2,4(1H,3H)-quinazolinedithione, isg
CG2RC0 CG2R63 NG2R61   70.00    107.80 ! NA Gua 6R)
CG2RC0 CG2R63 OG2D4    50.00    124.70 ! NA Gua
NG2R61 CG2R63 NG2R61   50.00    114.00 ! NA U
NG2R61 CG2R63 NG2R62   50.00    116.80 ! NA C
NG2R61 CG2R63 NG2R67   50.00    114.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61, NA; isg
NG2R61 CG2R63 OG2D4   130.00    119.40 ! NA C, o2
NG2R61 CG2R63 SG2D1    56.00    123.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
NG2R62 CG2R63 OG2D4   130.00    123.80 ! NA C
NG2R67 CG2R63 OG2D4   130.00    119.70 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from NG2R61 CG2R63 OG2D4; isg
NG2R67 CG2R63 SG2D1    56.00    123.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from YTS2; isg
OG2D4  CG2R63 OG3R60   20.00    113.90 ! RIN, coumarin, isg
CG2R61 CG2R64 NG2R60   20.00    124.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
CG2R61 CG2R64 NG2R62   20.00    128.00 ! 18NFD, 1,8-naphthyridine, erh
CG2R61 CG2R64 NG2S1    40.00    120.00   35.00   2.4162 ! 2AMP, 2-Amino pyridine, from PACP, p-acetamide-phenol, kevo
CG2R62 CG2R64 NG2R62   85.00    119.30 ! NA C
CG2R62 CG2R64 NG2S3    81.00    118.40 ! NA C
CG2R62 CG2R64 NG301    67.00    120.70 ! TMC, yxu
CG2RC0 CG2R64 NG2R62   60.00    110.70 ! NA Ade 6R)
CG2RC0 CG2R64 NG2S3    50.00    118.60 ! NA Ade
CG2RC0 CG2R64 NG301    40.00    120.00 ! M6A, yxu
NG2R60 CG2R64 NG2S1    40.00    120.00   35.00   2.4162 ! 2AMP, 2-Amino pyridine, from PACP, p-acetamide-phenol, cacha (verified by kevo)
NG2R61 CG2R64 NG2R62   70.00    122.20 ! NA Gua 6R)
NG2R61 CG2R64 NG2S3    95.00    115.40 ! NA Gua  n2
NG2R61 CG2R64 SG311    20.00    121.80 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from CG2R61 CG2R61 SG311; isg
NG2R61 CG2R64 HGR62    80.00    119.00 ! TC243C, 4(3H)-quinazolinone, isg
NG2R62 CG2R64 NG2R62   60.00    128.00 ! NA Ade 6R) %%% TEST 133.0 -> 122.2 %%%
NG2R62 CG2R64 NG2R67   70.00    125.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R61 CG2R64 NG2R62; isg
NG2R62 CG2R64 NG2S3    95.00    122.40 ! NA Gua
NG2R62 CG2R64 NG301    78.00    120.00 ! TMC, yxu
NG2R62 CG2R64 SG311    54.00    116.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from CG2R61 CG2R61 SG311; isg
NG2R62 CG2R64 HGR62    38.00    116.00 ! NA Ade h2 %%% TEST 113.5 -> 118.9 %%%
NG2R67 CG2R64 HGR62    80.00    119.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R61 CG2R64 HGR62, TC243C; isg
CG2R61 CG2R66 CG2R61   40.00    122.50   35.00   2.41620 ! NAMODEL difluorotoluene
CG2R61 CG2R66 CG2R67   40.00    122.50   35.00   2.41620 ! PYO2F, from CG2R61 CG2R66 CG2R61, fylin
CG2R61 CG2R66 FGR1     60.00    118.75 ! NAMODEL difluorotoluene
CG2R67 CG2R66 FGR1     60.00    118.75 ! PYO2F, from CG2R61 CG2R66 FGR1, fylin 
CG2R61 CG2R67 CG2R61   40.00    120.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R67 CG2R66   40.00    120.00 ! PYO2F, from CG2R61 CG2R67 CG2R61, fylin
CG2R61 CG2R67 CG2R67   40.00    120.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R67 CG2RC0   50.00    120.00 ! CRBZ, carbazole, erh
CG2R61 CG2R67 NG2R60   58.00    126.80 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R67 NG2R67   50.00    120.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg
CG2R62 CG2R67 CG2R62   40.00    120.00 ! pyo3b, from CG2R61 CG2R67 CG2R61, fylin
CG2R62 CG2R67 CG2R67   40.00    120.00 ! pyo3b, from CG2R61 CG2R67 CG2R67, fylin
CG2R66 CG2R67 CG2R67   40.00    120.00 ! PYO2F, from CG2R61 CG2R67 CG2R67, fylin
CG2R67 CG2R67 CG2RC0   55.00    110.00 ! CRBZ, carbazole, erh
CG2R67 CG2R67 NG2R60   44.00    113.20 ! 22BPY, 2,2'-bipyridine, kevo
CG2R71 CG2R71 CG2R71   30.00    128.60 ! AZUL, Azulene, kevo
CG2R71 CG2R71 CG2RC7   90.00    129.30 ! AZUL, Azulene, kevo
CG2R71 CG2R71 HGR71    37.00    115.70 ! AZUL, Azulene, kevo
CG2RC7 CG2R71 HGR71    32.00    115.00 ! AZUL, Azulene, kevo
CG25C1 CG2RC0 CG2R61   40.00    125.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C1 CG2RC0 CG2RC0   20.00    107.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2RC0 CG2R61   40.00    125.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2RC0 CG2RC0   20.00    107.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R51 CG2RC0 CG2R61  130.00    132.00 !adm,dec06 133.50 ! INDO/TRP
CG2R51 CG2RC0 CG2RC0   85.00    108.00 ! INDO/TRP
CG2R51 CG2RC0 NG2RC0   90.00    109.20 ! INDZ, indolizine, kevo
CG2R52 CG2RC0 CG2R61   60.00    134.10 ! INDA, 1H-indazole, kevo
CG2R52 CG2RC0 CG2RC0   90.00    105.90 ! INDA, 1H-indazole, kevo
CG2R61 CG2RC0 CG2R67   50.00    120.00 ! CRBZ, carbazole, erh
CG2R61 CG2RC0 CG2RC0   50.00    120.00 !adm,dec06 110.00 ! INDO/TRP
CG2R61 CG2RC0 CG3C52   60.00    130.00 ! 3HIN, 3H-indole, kevo
CG2R61 CG2RC0 NG2R50  130.00    130.00 ! ZIMI, benzimidazole, kevo
CG2R61 CG2RC0 NG2R51  130.00    132.60 !adm,dec06 129.50 ! INDO/TRP
CG2R61 CG2RC0 NG2RC0   80.00    118.80 ! INDZ, indolizine, kevo
CG2R61 CG2RC0 NG3C51   35.00    130.70 ! INDI, indoline, kevo
CG2R61 CG2RC0 OG2R50  100.00    129.40 ! ZFUR, benzofuran, kevo
CG2R61 CG2RC0 OG3C51   50.00    125.30 !126.60 ZDOL, 1,3-benzodioxole, kevo
CG2R61 CG2RC0 SG2R50   45.00    123.70 ! ZTHP, benzothiophene, kevo
CG2R63 CG2RC0 CG2RC0   70.00    119.60 ! NA Gua 6R) bridgeC5
CG2R63 CG2RC0 NG2R50  125.00    129.00 ! NA Gua  bridgeC5
CG2R64 CG2RC0 CG2RC0   60.00    121.00 ! NA Ade 6R) bridgeC5
CG2R64 CG2RC0 NG2R50  100.00    129.00 ! NA Ade bridgeC5
CG2R67 CG2RC0 CG3C52  110.00    110.00 ! FLRN, Fluorene, erh
CG2R67 CG2RC0 NG2R51  100.00    105.70 ! CRBZ, carbazole, erh
CG2RC0 CG2RC0 CG3C52  110.00    110.00 ! 3HIN, 3H-indole, kevo
CG2RC0 CG2RC0 NG2R50  100.00    110.00 ! NA Ade 5R) bridgeC5
CG2RC0 CG2RC0 NG2R51  100.00    105.70 ! NA Ade 5R) bridgeC4
CG2RC0 CG2RC0 NG2R62   60.00    127.40 ! NA Ade 6R) bridgeC4
CG2RC0 CG2RC0 NG3C51  100.00    109.30 ! INDI, indoline, kevo
CG2RC0 CG2RC0 OG2R50  110.00    110.60 ! ZFUR, benzofuran, kevo
CG2RC0 CG2RC0 OG3C51   80.00    114.70 !113.50 ZDOL, 1,3-benzodioxole, kevo
CG2RC0 CG2RC0 SG2R50   70.00    116.30 ! ZTHP, benzothiophene, kevo
NG2R50 CG2RC0 NG2R62   20.00    122.60 ! PUR7, purine(N7H), kevo
NG2R51 CG2RC0 NG2R62  100.00    126.90 ! NA Ade bridgeC4
CG2R51 CG2RC7 CG2R71   30.00    122.70 ! AZUL, Azulene, kevo
CG2R51 CG2RC7 CG2RC7  110.00    109.50 ! AZUL, Azulene, kevo
CG2R71 CG2RC7 CG2RC7   30.00    127.80 ! AZUL, Azulene, kevo
CG2D1  CG301  CG311    32.00    112.20 ! CHOLEST cholesterol
CG2D1  CG301  CG321    32.00    112.20 ! CHOLEST cholesterol
CG2D1  CG301  CG331    32.00    112.20 ! CHOLEST cholesterol
CG2DC1 CG301  CG321    32.00    112.20 ! RETINOL MECH
CG2DC1 CG301  CG331    32.00    112.20 ! RETINOL MECH
CG2DC2 CG301  CG321    32.00    112.20 ! RETINOL MECH
CG2DC2 CG301  CG331    32.00    112.20 ! RETINOL MECH
CG2O3  CG301  CG331    52.00    108.00 ! AMOL, alpha-methoxy-lactic acid, og
CG2O3  CG301  OG301    45.00    109.00 ! AMOL, alpha-methoxy-lactic acid, og
CG2O3  CG301  OG311    75.70    110.10 ! AMOL, alpha-methoxy-lactic acid, og
CG311  CG301  CG311    58.35    113.50   11.16   2.561 ! CA, CHOLIC ACID, cacha, 03/06
CG311  CG301  CG321    58.35    113.50   11.16   2.561 ! CA, CHOLIC ACID, cacha, 03/06
CG311  CG301  CG331    58.35    113.50   11.16   2.561 ! CA, CHOLIC ACID, cacha, 03/06
CG321  CG301  CG321    58.35    113.50   11.16   2.561 ! CHOLEST cholesterol
CG321  CG301  CG331    58.35    113.50   11.16   2.561 ! RETINOL TMCH/MECH
CG321  CG301  OG301    45.50    114.50 ! DMBU, dimethoxybutane, sna
CG331  CG301  CG331    58.35    113.50   11.16   2.561 ! RETINOL TMCH/MECH
CG331  CG301  OG301    45.00    111.50 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  OG302    75.70    110.10 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha
CG331  CG301  OG311    75.70    110.10 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  CLGA3    97.00    111.20 ! TCLE
CG331  CG301  BRGA3    98.00    111.20 ! TBRE
OG301  CG301  OG301    70.49    107.00 ! DMOP, dimethoxypropane, sna
OG301  CG301  OG311    45.00    116.50 ! AMOL, alpha-methoxy-lactic acid, og
CLGA3  CG301  CLGA3    95.00    109.00 ! TCLE
BRGA3  CG301  BRGA3    90.00    110.50 ! TBRE
CG321  CG302  FGA3     42.00    112.00   30.00   2.357 ! TFE, trifluoroethanol
CG331  CG302  FGA3     42.00    112.00   30.00   2.357 ! FLUROALK fluoroalkanes
FGA3   CG302  FGA3    118.00    107.00   30.00   2.155 ! FLUROALK fluoroalkanes
CG2O1  CG311  CG311    52.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG311  CG321    52.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG311  CG331    52.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG311  NG2S1    50.00    107.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG311  HGA1     50.00    109.50 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O2  CG311  CG321    52.00    108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG311  NG2R53   50.00    107.00 ! drug design project, xxwy
CG2O2  CG311  NG2S1    50.00    107.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG311  HGA1     50.00    109.50 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O3  CG311  CG2R61   51.80    107.50 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha
CG2O3  CG311  CG311    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG311  CG321    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG311  CG331    52.00    108.00 ! PROT adm jr. 4/09/92, for ALA cter
CG2O3  CG311  NG2R53   50.00    107.00 ! drug design project, xxwy
CG2O3  CG311  NG2S1    50.00    107.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG311  OG301    45.00    109.00 ! CC321 CC3163 OC3C61 optimize on PROA, gk (not affected by mistake)
CG2O3  CG311  HGA1     50.00    109.50 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O5  CG311  OG311   112.00    111.00 ! BIPHENYL ANALOGS unmodified, peml ! reset by kevo to value from CG2O5 CG311 OG312 (see discussion with Dan Arlow) ==> RE-OPTIMIZE !!!
CG2O5  CG311  OG312   130.00    111.00 ! BIPHENYL ANALOGS unmodified, peml
CG2O5  CG311  HGA1     50.00    109.50 ! BIPHENYL ANALOGS from PROT Alanine Dipeptide ab initio calc's (LK) consistent with adm 11/08
CG2R61 CG311  CG321    51.80    107.50 ! Slack parameter from difluorotoluene picked up by FBIC ==> RE-OPTIMIZE !!!
CG2R61 CG311  CG331    51.80    107.50 ! FBIB, Fatty Binding Inhibitior B, cacha
CG2R61 CG311  HGA1     43.00    111.00 ! NAMODEL difluorotoluene
CG301  CG311  CG311    52.00    108.00 ! CA, CHOLIC ACID, cacha, 03/06
CG301  CG311  CG321    58.35    113.50   11.16   2.561 ! CA, CHOLIC ACID, cacha, 03/06
CG301  CG311  HGA1     34.60    110.10   22.53   2.179 ! CA, CHOLIC ACID, cacha, 03/06
CG311  CG311  CG311    53.35    111.00   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG311  CG311  CG321    53.35    111.00   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG311  CG311  CG331    53.35    108.50   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG311  CG311  CG3RC1   53.35    103.70    8.00   2.561 ! CARBOCY carbocyclic sugars
CG311  CG311  NG2S1    70.00    113.50 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG311  CG311  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG311  CG311  HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG314  CG311  CG321    53.35    111.00   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG314  CG311  CG331    53.35    108.50   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG314  CG311  HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG321    58.35    113.50   11.16   2.561 ! LIPID glycerol
CG321  CG311  CG324    58.35    110.50   11.16   2.56100 ! FLAVOP PIP1,2,3
CG321  CG311  CG331    53.35    114.00    8.00   2.561 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG3C51   53.35    111.00   8.00    2.561 ! CA, Cholic acid, cacha, 02/08
CG321  CG311  CG3RC1   53.35    103.70    8.00   2.561 ! CARBOCY carbocyclic sugars
CG321  CG311  NG2R53   70.00    113.50 ! drug design project, xxwy
CG321  CG311  NG2S1    70.00    113.50 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG321  CG311  OG302   115.00    109.70 ! NA
CG321  CG311  OG311    75.70    110.00 ! NA
CG321  CG311  HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG324  CG311  NG2S1    70.00    113.50 ! G3P(R/S), 01OH04
CG324  CG311  OG311    75.70    112.10 ! FLAVOP PIP1,2,3
CG324  CG311  HGA1     26.50    111.80   22.53   2.17900 ! FLAVOP PIP1,2,3
CG331  CG311  CG331    53.35    114.00   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG3C51   53.35    108.50   8.00    2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG311  NG2S1    70.00    113.50 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG331  CG311  OG301    45.00    111.50 ! all34_ethers_1a OC30A CC32A CC33A, gk or og (not affected by mistake)
CG331  CG311  OG302    75.70    110.10 ! LIPID acetic acid
CG331  CG311  OG303   115.00    109.70 ! PROTNA Ser-Phos
CG331  CG311  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG331  CG311  CLGA1    88.00    111.20 ! DCLE
CG331  CG311  BRGA2    75.00    111.00 ! DBRE
CG331  CG311  HGA1     34.50    110.10  22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG311  HGA1     34.60    110.10   22.53   2.179 ! TF2M viv
CG3RC1 CG311  OG311    75.70    110.10 ! CARBOCY ncarbocyclic sugars
CG3RC1 CG311  HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
NG2R53 CG311  HGA1     48.00    108.00 ! drug design project, xxwy
NG2S1  CG311  HGA1     48.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
OG301  CG311  HGA1     60.00    109.50 ! all34_ethers_1a HCA2 CC32A OC30A, gk or og (not affected by mistake)
OG302  CG311  HGA1     60.00    109.50 ! PROTNA Ser-Phos
OG303  CG311  HGA1     60.00    109.50 ! PROTNA Ser-Phos
OG311  CG311  OG312   111.90    111.00   100.00   2.35000 ! BIPHENYL ANALOGS, peml
OG311  CG311  HGA1     45.90    108.89 ! PROT MeOH, EMB, 10/10/89
OG312  CG311  HGA1     65.90    117.80 ! BIPHENYL ANALOGS, peml
CLGA1  CG311  CLGA1    95.00    109.00 ! DCLE
CLGA1  CG311  HGA1     44.00    108.50 ! DCLE
BRGA2  CG311  BRGA2    95.00    110.00 ! DBRE
BRGA2  CG311  HGA1     36.00    107.00 ! DBRE
CG2R61 CG312  PG1      90.00    117.00   20.0   2.30  ! BDFP, Difuorobenzylphosphonate \ re-optimize?
CG2R61 CG312  PG2      90.00    117.00   20.0   2.30  ! BDFD, Difuorobenzylphosphonate / re-optimize?
CG2R61 CG312  FGA2     50.00    115.00   30.0   2.357 ! BDFP, BDFD, Difuorobenzylphosphonate
CG331  CG312  FGA2     50.00    112.00   30.00   2.357 ! FLUROALK fluoroalkanes
CG331  CG312  HGA7     32.00    112.00    3.00   2.168 ! FLUROALK fluoroalkanes
PG1    CG312  FGA2     50.00    122.00   30.0   2.357 ! BDFP, Difuorobenzylphosphonate \ re-optimize?
PG2    CG312  FGA2     50.00    122.00   30.0   2.357 ! BDFD, Difuorobenzylphosphonate / re-optimize?
FGA2   CG312  FGA2    150.00    107.00   10.00   2.170 ! FLUROALK fluoroalkanes
FGA2   CG312  HGA7     41.90    108.89    5.00   1.980 ! FLUROALK fluoroalkanes
CG2O1  CG314  CG311    52.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG314  CG321    52.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG314  CG331    52.00    108.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG314  NG3P3    43.70    110.00 ! PROT new aliphatics, adm jr., 2/3/92
CG2O1  CG314  HGA1     50.00    109.50 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O3  CG314  CG311    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG314  CG321    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG314  CG331    52.00    108.00 ! PROT adm jr. 4/09/92, for ALA cter
CG2O3  CG314  NG3P3    43.70    110.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG314  HGA1     50.00    109.50 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG311  CG314  NG3P3    67.70    110.00 ! PROT new aliphatics, adm jr., 2/3/92
CG311  CG314  HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG321  CG314  CG321    58.35    113.50   11.16   2.561 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha
CG321  CG314  NG3P2    40.00    110.00 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha
CG321  CG314  NG3P3    67.70    110.00 ! PROT new aliphatics, adm jr., 2/3/92
CG321  CG314  HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG331  CG314  NG3P3    67.70    110.00 ! PROT new aliphatics, adm jr., 2/3/92
CG331  CG314  HGA1     34.50    110.10  22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
NG3P2  CG314  HGA1     45.00    102.30   35.00   2.10100 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha
NG3P3  CG314  HGA1     51.50    107.50 ! PROT new aliphatics, adm jr., 2/3/92
CG2D1  CG321  CG2D1    30.00    114.00 ! LIPID 1,4-dipentene, adm jr., 2/00
CG2D1  CG321  CG2DC1  125.00    108.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 ! force constant is unlikely high
CG2D1  CG321  CG2DC2  125.00    108.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 ! force constant is unlikely high
CG2D1  CG321  CG311    32.00    112.20 ! CHOLEST cholesterol
CG2D1  CG321  CG321    32.00    112.20 ! LIPID 1-butene; propene, yin,adm jr., 12/95
CG2D1  CG321  CG331    32.00    112.20 ! LIPID 1-butene; propene, yin,adm jr., 12/95
CG2D1  CG321  OG311    75.70    110.10 ! RETINOL PROL
CG2D1  CG321  HGA2     45.00    111.50 ! LIPID 1-butene; propene, yin,adm jr., 12/95
CG2DC1 CG321  CG321    32.00    112.20 ! RETINOL MECH
CG2DC1 CG321  OG311    75.70    110.10 ! RETINOL PROL
CG2DC1 CG321  OG3R60   20.00     99.00 ! PY02, 2h-pyran
CG2DC1 CG321  HGA2     45.00    111.50 ! RETINOL BTE2, 2-butene
CG2DC2 CG321  CG321    32.00    112.20 ! RETINOL MECH
CG2DC2 CG321  OG311    75.70    110.10 ! RETINOL PROL
CG2DC2 CG321  OG3R60   20.00     99.00 ! PY02, 2h-pyran
CG2DC2 CG321  HGA2     45.00    111.50 ! RETINOL BTE2, 2-butene
CG2O1  CG321  CG311    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O1  CG321  CG314    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O1  CG321  CG321    52.00    108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O1  CG321  CG331    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O1  CG321  NG2S1    50.00    107.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O1  CG321  HGA2     33.00    109.50   30.00   2.16300 ! PROT alanine dipeptide, 5/09/91
CG2O2  CG321  CG311    52.00    108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG321  CG314    52.00    108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG321  CG321    52.00    108.00 ! LIPID alkane
CG2O2  CG321  CG331    52.00    108.00 ! LIPID alkane
CG2O2  CG321  NG2S1    50.00    107.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG321  NG321    43.70    110.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O2  CG321  HGA2     33.00    109.50   30.00   2.16300 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O3  CG321  CG311    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG321  CG314    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG321  CG321    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG321  CG331    52.00    108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG321  NG2S1    50.00    107.00 ! PROT adm jr. 5/20/92, for asn,asp,gln,glu and cters
CG2O3  CG321  HGA1     50.00    109.50 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG321  HGA2     33.00    109.50   30.00   2.16300 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O4  CG321  CG331    60.00    113.80 ! ALDEHYDE propionaldehyde unmodified
CG2O4  CG321  CLGA1    65.00    111.82 ! ALDEHYDE chloroacetaldehyde unmodified
CG2O4  CG321  HGA2     33.00    109.50   30.00   2.16300 ! PALD, propionaldehyde from PROT adm jr. 5/02/91, acetic acid pure solvent. Consistent with adm 11/08
CG2O5  CG321  CG321    60.00    113.80 ! CHON, cyclohexanone; from PALD, propionaldehyde; yapol
CG2O5  CG321  CG331    60.00    111.50 ! PHEK, phenyl ethyl ketone; from BTON, butanone; mcs
CG2O5  CG321  HGA2     50.00    109.50 ! BTON, butanone; from ACO, acetone; yapol
CG2R51 CG321  CG311    58.35    114.00 ! INDO/TRP
CG2R51 CG321  CG314    58.35    114.00 ! PROT N-terminal AA - standard parameter collided with INDO/TRP
CG2R51 CG321  CG331    58.35    114.00 ! INDO/TRP
CG2R51 CG321  HGA2     55.00    109.50 ! INDO/TRP
CG2R61 CG321  CG2R61   51.80    107.50 ! PYRIDINE pyr_CH2C6H5, yin
CG2R61 CG321  CG311    51.80    107.50 ! PROT PARALLH19 (JES)
CG2R61 CG321  CG314    51.80    107.50 ! PROT PARALLH19 (JES)
CG2R61 CG321  CG321    51.80    107.50 ! PYRIDINE butylpyridine, yin
CG2R61 CG321  CG331    51.80    107.50 ! PROT ethylbenzene, adm jr., 3/7/92
CG2R61 CG321  NG2S1    53.00    115.20 ! NZAD, N-benzylacetamide; from CG2O2 CG321 NG2S1; isg
CG2R61 CG321  OG302    75.70    110.10 ! ABGA, Alpha Benzyl Glu Acid CDCA Amide, corrected by kevo
CG2R61 CG321  OG311    75.70    110.10 ! toppar_all22_prot_pyridines.str has 115.1 but that appears to be a copy-paste error! - kevo
CG2R61 CG321  PG1      90.00    111.00    20.0  2.300 ! BDFP, Benzylphosphonate \ re-optimize?
CG2R61 CG321  PG2      90.00    111.00    20.0  2.300 ! BDFD, Benzylphosphonate / re-optimize?
CG2R61 CG321  HGA2     49.30    107.50 ! PYRIDINE pyridines, yin
CG301  CG321  CG321    58.35    113.50   11.16   2.561 ! RETINOL TMCH/MECH
CG301  CG321  CG331    65.35    113.50 ! DMBU, dimethoxybutane, sna
CG301  CG321  HGA2     26.50    110.10   22.53   2.179 ! RETINOL TMCH/MECH
CG302  CG321  OG311    75.70    110.10 ! TFE, triflouroethanol
CG302  CG321  HGA2     34.60    110.10   22.53   2.179 ! TFE, trifluoroethanol
CG311  CG321  CG311    58.35    113.50   11.16   2.56100 ! PROT alkanes
CG311  CG321  CG314    58.35    113.50   11.16   2.56100 ! PROT alkanes
CG311  CG321  CG321    58.35    113.50   11.16   2.56100 ! PROT alkanes
CG311  CG321  CG324    58.35    110.50   11.16   2.56100 ! FLAVOP PIP1,2,3
CG311  CG321  CG331    58.35    113.50   11.16   2.56100 ! PROT alkanes
CG311  CG321  NG2S1    70.00    113.50 ! G3P(R/S), 01OH04, cacha from CG311 CG311 NG2S1 ==> non-ideal analogy ==> re-optimize???
CG311  CG321  OG302    75.70    110.10 ! LIPID acetic acid
CG311  CG321  OG303    75.70    110.10 ! LIPID acetic acid
CG311  CG321  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG311  CG321  SG311    58.00    112.50 ! PROT as in expt.MeEtS & DALC crystal,  5/15/92
CG311  CG321  HGA2     33.43    110.10   22.53   2.17900 ! PROT alkanes
CG314  CG321  CG321    58.35    113.50   11.16   2.56100 ! PROT alkanes
CG314  CG321  NG2S1    70.00    113.50 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha from CG311 CG311 NG2S1 ==> non-ideal analogy ==> re-optimize???
CG314  CG321  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG314  CG321  SG311    58.00    112.50 ! PROT as in expt.MeEtS & DALC crystal,  5/15/92
CG314  CG321  HGA2     33.43    110.10   22.53   2.17900 ! PROT alkanes
CG321  CG321  CG321    58.35    113.60   11.16   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG324    58.35    110.50   11.16   2.56100 ! FLAVOP PIP1,2,3
CG321  CG321  CG331    58.00    115.00    8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG3RC1   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG321  CG321  NG2D1   103.00    112.00 ! EEPI, from CG321 CG321 NG2S1, fylin 
CG321  CG321  NG2S1    70.00    113.50 ! slack parameter picked up by 3CPD ==> re-optimize?
CG321  CG321  NG311    43.70    110.00 ! K2Cn, cgenff_compromise, kevo
CG321  CG321  OG301    45.00    111.50 ! diethylether, alex
CG321  CG321  OG302    75.70    110.10 ! LIPID acetic acid
CG321  CG321  OG303    75.70    110.10 ! LIPID acetic acid
CG321  CG321  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG321  CG321  OG3C61   45.00    111.50 ! DIOX, dioxane
CG321  CG321  SG311    58.00    114.50 ! PROT expt. MeEtS,     3/26/92 (FL)
CG321  CG321  SG3O1    43.00    105.50 ! PSNA, propyl sulfonate, xhe
CG321  CG321  HGA2     26.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG324  CG321  CG331    58.35    110.50   11.16   2.56100 ! NIPR, nitropropane, abar
CG324  CG321  OG302    75.70    110.10 ! LIPID acetic acid
CG324  CG321  OG303    75.70    110.10 ! LIPID acetic acid
CG324  CG321  OG311    75.70    112.10 ! FLAVOP PIP1,2,3
CG324  CG321  OG3C61   50.00    106.50 ! MORP, morpholine
CG324  CG321  SG311    70.00    110.00 ! TMOR, thiomorpholine
CG324  CG321  HGA2     26.50    110.10   22.53   2.17900 ! FLAVOP PIP1,2,3
CG331  CG321  CG331    53.35    114.00    8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG331  CG321  CG3C31   53.35    111.00 ! 1BOX, 1-butene oxide, sc
CG331  CG321  NG2D1    62.00    114.00 ! EICY, ethyl isocyanate, xxwy
CG331  CG321  NG2R51   70.00    120.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from CG331 CG321 NG2S1, kevo
CG331  CG321  NG2S1    70.00    120.00 ! DECB, diethyl carbamate, cacha & xxwy ! 120, really??? DBLCHECK WITH WENBO!!!
CG331  CG321  NG2S3    27.30    109.70 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG311    43.70    112.20 ! PEI polymers, kevo
CG331  CG321  OG301    45.00    111.50 ! diethylether, alex
CG331  CG321  OG302    75.70    110.10 ! LIPID acetic acid
CG331  CG321  OG303    70.00    108.40 ! PROTNA Thr-Phos
CG331  CG321  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG331  CG321  OG312    65.00    122.00 ! PROT ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
CG331  CG321  SG301    58.00    112.50 ! PROT as in expt.MeEtS & DALC crystal,  5/15/92
CG331  CG321  SG311    58.00    114.50 ! PROT expt. MeEtS,     3/26/92 (FL)
CG331  CG321  SG3O1    50.00    105.50 ! ESNA, ethyl sulfonate, xhe
CG331  CG321  SG3O2    45.00    105.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
CG331  CG321  SG3O3    45.00    105.00 ! MESO, methylethylsulfoxide, mnoon
CG331  CG321  CLGA1    71.00    112.20 ! CLET
CG331  CG321  BRGA1    71.00    111.00 ! BRET
CG331  CG321  HGA2     34.60    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG3C31 CG321  HGA2     42.00    109.00 ! 1BOX, 1-butene oxide, sc
CG3C51 CG321  OG301    75.70    110.10 ! 3POMP, 3-phenoxymethylpyrrolidine; standard parameter; kevo
CG3C51 CG321  OG303    75.70    110.10 ! LIPID acetic acid
CG3C51 CG321  OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG3C51 CG321  SG311    58.00    112.50 ! PROT as in expt.MeEtS & DALC crystal,  5/15/92
CG3C51 CG321  HGA2     34.60    110.10   22.53   2.179 ! TF2M viv
CG3RC1 CG321  OG303    75.70    110.10 ! CARBOCY carbocyclic sugars
CG3RC1 CG321  HGA2     34.50    110.10   22.53 2.179 ! CARBOCY carbocyclic sugars
NG2D1  CG321  HGA2     45.00    107.50 ! EEPI, from NG2D1 CG331 HGA3, fylin 
NG2R51 CG321  HGA2     33.43    110.10 ! ETRZ, 1-Ethyl-1,2,3-triazole, from NG2R51 CG331 HGA3, kevo
NG2S1  CG321  HGA2     51.50    109.50 ! PROT from NG2S1  CG331  HA, for lactams, adm jr.
NG2S3  CG321  HGA2     38.30    105.20 ! NESM, N-ethyl-sulfamate, my & kevo
NG311  CG321  NG311    90.00    113.00 ! OBTZ, 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine, xxwy
NG311  CG321  HGA2     32.40    109.50   50.00   2.1300 ! PEI polymers, kevo
NG321  CG321  HGA2     32.40    109.50   50.00   2.1400 ! AMINE aliphatic amines
OG301  CG321  HGA2     45.90    108.89 ! ETOB, Ethoxybenzene, cacha
OG302  CG321  HGA2     60.00    109.50 ! PROT adm jr. 4/05/91, methyl acetate
OG303  CG321  HGA2     60.00    109.50 ! PROTNA Thr-Phos
OG311  CG321  HGA2     45.90    108.89 ! PROT MeOH, EMB, 10/10/89
OG312  CG321  HGA2     65.00    118.30 ! PROT ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
OG3C61 CG321  OG3C61   45.00    110.50 ! DIXB, dioxane
OG3C61 CG321  HGA2     45.00    109.50 ! DIOX, dioxane
OG3R60 CG321  HGA2     55.00    111.50 ! PY02, 2h-pyran
PG1    CG321  HGA2     90.00    110.00    5.40  1.802 ! BDFP, Benzylphosphonate \ re-optimize?
PG2    CG321  HGA2     90.00    110.00    5.40  1.802 ! BDFD, Benzylphosphonate / re-optimize?
SG301  CG321  HGA2     38.00    111.00 ! PROT new S-S atom type 8/24/90
SG311  CG321  SG311   100.00    117.00 ! THIT, trithiazine
SG311  CG321  HGA2     46.10    111.30 ! PROT vib. freq. and HF/geo. (DTN) 8/24/90
SG3O1  CG321  HGA2     49.00    109.00 ! ESNA, ethyl sulfonate, xhe
SG3O2  CG321  HGA2     45.00    107.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
SG3O3  CG321  HGA2     45.00    107.00 ! MESO, methylethylsulfoxide, mnoon
CLGA1  CG321  HGA2     42.00    107.00 ! CLET, chloroethane
BRGA1  CG321  HGA2     36.00    106.00 ! BRET
HGA2   CG321  HGA2     35.50    109.00    5.40   1.802  ! PROT alkane update, adm jr., 3/2/92
CG331  CG322  FGA1     44.00    112.00   30.00   2.369 ! FLUROALK fluoroalkanes
CG331  CG322  HGA6     31.00    112.00    3.00   2.168 ! FLUROALK fluoroalkanes
FGA1   CG322  HGA6     57.50    108.89    5.00   1.997 ! FLUROALK fluoroalkanes
HGA6   CG322  HGA6     35.50    108.40   10.40   1.746 ! FLUROALK fluoroalkanes
CG331  CG323  SG302    55.00    118.00 ! PROT ethylthiolate, adm jr., 6/1/92
CG331  CG323  HGA2     34.60    110.10   22.53   2.17900 ! PROT ethylthiolate, adm jr., 6/1/92
SG302  CG323  HGA2     40.00    112.30 ! PROT methylthiolate, adm jr., 6/1/92
SG302  CG323  HGA3     40.00    112.30 ! PROT methylthiolate, adm jr., 6/1/92
HGA2   CG323  HGA2     35.50    108.40   14.00   1.77500 ! PROT methylthiolate, adm jr., 6/1/92
HGA3   CG323  HGA3     35.50    108.40   14.00   1.77500 ! PROT methylthiolate, adm jr., 6/1/92
CG2O1  CG324  NG3P3    43.70    110.00 ! PROT alanine (JCS)
CG2O1  CG324  HGA2     33.00    109.50   30.00   2.16300 ! PROT alanine dipeptide, 5/09/91
CG2O3  CG324  NG3P3    43.70    110.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O3  CG324  HGA2     33.00    109.50   30.00   2.16300 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2R61 CG324  NG3P1    45.00    102.30   35.00   2.10100 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG324  HGA2     49.30    107.50 ! BPIP, N-Benzyl PIP, cacha
CG311  CG324  NG3P1   100.00    110.00 ! FLAVOP PIP1,2,3
CG311  CG324  NG3P2    40.00    110.00 ! G3P(R/S), 01OH04
CG311  CG324  HGA2     26.50    111.80   22.53   2.17900 ! FLAVOP PIP1,2,3
CG321  CG324  NG2O1    56.80    109.00 ! NIPR, nitropropane, abar
CG321  CG324  NG2P1    67.70    110.00 ! RETINOL SCK1, protonated Schiff's base #eq#
CG321  CG324  NG3P0    67.70    115.00 ! LIPID tetramethylammonium
CG321  CG324  NG3P1   100.00    110.00 ! FLAVOP PIP1,2,3
CG321  CG324  NG3P2    40.00    110.00 ! PIP, piperidine
CG321  CG324  NG3P3    67.70    110.00 ! LIPID ethanolamine
CG321  CG324  HGA2     26.50    111.80   22.53   2.17900 ! FLAVOP PIP1,2,3
CG321  CG324  HGP5     33.43    110.10   22.53   2.17900  ! LIPID alkane
CG331  CG324  NG3P0    67.70    115.00 ! LIPID tetramethylammonium
CG331  CG324  NG3P3    67.70    110.00 ! PROT new aliphatics, adm jr., 2/3/92
CG331  CG324  HGA2     34.60    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG331  CG324  HGP5     33.43    110.10   22.53   2.17900 ! LIPID alkane
CG3C31 CG324  NG3P3    67.70    110.00 ! AMCP, aminomethyl cyclopropane; from PROT new aliphatics, adm jr., 2/3/92m; jhs
CG3C31 CG324  HGA2     34.60    110.10 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs, UB term deleted
NG2O1  CG324  HGA2     60.00    106.30 ! NIPR, nitropropane, abar
NG2P1  CG324  HGA2     42.00    110.10 ! RETINOL SCK1, deprotonated Schiff's base #eq#
NG3P0  CG324  HGP5     40.00    109.50   27.00 2.130 ! LIPID tetramethylammonium
NG3P1  CG324  HGA2     45.00    102.30   35.00   2.10100 ! FLAVOP PIP1,2,3
NG3P2  CG324  HGA2     45.00    102.30   35.00   2.10100 ! PIP, piperidine
NG3P3  CG324  HGA2     45.00    107.50   35.00   2.101 ! NA methylammonium
HGA2   CG324  HGA2     35.50    109.00    5.40   1.80200 ! PIP1,2,3
HGP5   CG324  HGP5     24.00    109.50   28.00   1.767  ! LIPID tetramethylammonium
CG1N1  CG331  HGA3     50.00    110.50 ! ACN, acetonitrile, kevo
CG1T1  CG331  HGA3     47.00    111.50 ! 2BTY, 2-butyne, kevo
CG2D1  CG331  HGA3     42.00    111.50 ! LIPID 2-butene, yin,adm jr., 12/95
CG2DC1 CG331  HGA3     42.00    111.50 ! RETINOL BTE2, 2-butene
CG2DC2 CG331  HGA3     42.00    111.50 ! RETINOL BTE2, 2-butene
CG2N2  CG331  HGA3     33.00    109.50   30.00   2.13000 ! AMDN, amidinium, mp2 geom, pram
CG2O1  CG331  HGA3     33.00    109.50   30.00   2.16300 ! PROT alanine dipeptide, 5/09/91
CG2O2  CG331  HGA3     33.00    109.50   30.00   2.16300 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O3  CG331  HGA3     33.00    109.50   30.00   2.16300 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG2O4  CG331  HGA3     33.00    109.50   30.00   2.16300 ! AALD, acetaldehyde from PROT adm jr. 5/02/91, acetic acid pure solvent consistent with adm 11/08
CG2O5  CG331  HGA3     50.00    109.50 ! methylketones 3ACP, ACO; from PROT Alanine Dipeptide ab initio calc's (LK) consistent with adm 11/08
CG2R51 CG331  HGA3     55.00    109.50 ! INDO/TRP
CG2R61 CG331  HGA3     49.30    107.50 ! PROT toluene, adm jr. 3/7/92
CG2R62 CG331  HGA3     33.43    110.10   22.53   2.17900 ! NA Alkanes, sacred
CG301  CG331  HGA3     33.43    110.10   22.53   2.17900 ! RETINOL TMCH/MECH
CG302  CG331  HGA3     33.00    110.50   39.00   2.15500 ! FLUROALK fluoroalkanes
CG311  CG331  HGA3     33.43    110.10   22.53   2.17900 ! PROT alkanes
CG312  CG331  HGA3     33.00    110.50   37.00   2.16800 ! FLUROALK fluoroalkanes
CG314  CG331  HGA3     33.43    110.10   22.53   2.17900 ! PROT alkanes
CG321  CG331  HGA3     34.60    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG322  CG331  HGA3     33.00    110.50   38.00   2.18100 ! FLUROALK fluoroalkanes
CG323  CG331  HGA3     34.60    110.10   22.53   2.17900 ! PROT ethylthiolate, adm jr., 6/1/92
CG324  CG331  HGA3     34.60    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG331  CG331  HGA3     37.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG331  HGA3     34.60    110.10   22.53   2.179 ! TF2M viv
CG3RC1 CG331  HGA3     33.43    110.10   22.53   2.179 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
NG2D1  CG331  HGA3     42.00    113.50 ! RETINOL SCH1, Schiff's base, deprotonated
NG2R51 CG331  HGA3     33.43    110.10 ! NA FOR 9-M-G(C), adm jr.
NG2R61 CG331  HGA3     33.43    110.10   22.53 2.179 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm
NG2S0  CG331  HGA3     50.00    105.00 ! DMF, Dimethylformamide, xxwy
NG2S1  CG331  HGA3     51.50    109.50 ! PROT NMA crystal (JCS)
NG2S3  CG331  HGA3     51.50    107.50 ! Was introduced for 'PROT methylguanidiniumi (MGU1, MGU2)', then (questionably) transferred to 'Phosphoramidate (PHA)'. In 2008, the atom types were split ==> RE-OPTIMIZE!!!
NG301  CG331  HGA3     30.50    109.70   50.00   2.1400 ! TMC, from NG311 CG331 HGA3, yxu
NG311  CG331  HGA3     30.50    109.70   50.00   2.1400 ! MGU2, methylguanidine2
OG301  CG331  HGA3     45.90    108.89 ! MEOB, Methoxybenzene, cacha
OG302  CG331  HGA3     60.00    109.50 ! PROT adm jr. 4/05/91, methyl acetate
OG303  CG331  HGA3     60.00    109.50 ! NA DMP, ADM Jr.
OG311  CG331  HGA3     45.90    108.89 ! PROT MeOH, EMB, 10/10/89
OG312  CG331  HGA3     65.00    118.30 ! PROT methoxide, adm jr., 6/1/92
SG301  CG331  HGA3     38.00    111.00 ! PROT new S-S atom type 8/24/90
SG311  CG331  HGA3     46.10    111.30 ! PROT vib. freq. and HF/geo. (DTN) 8/24/90
SG3O1  CG331  HGA3     42.00    110.60 ! MSNA, methyl sulfonate, xhe
SG3O2  CG331  HGA3     45.00    108.50 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe
SG3O3  CG331  HGA3     46.10    111.30 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
HGA3   CG331  HGA3     35.50    108.40    5.40   1.80200 ! PROT alkane update, adm jr., 3/2/92
NG2O1  CG334  HGA3     47.80    108.00 ! NIME, nitromethane, abar
NG2P1  CG334  HGA3     42.00    110.10 ! RETINOL SCH2, Schiff's base, protonated #eq#
NG3P0  CG334  HGP5     40.00    109.50   27.00   2.13000 ! LIPID tetramethylammonium
NG3P1  CG334  HGA3     45.00    102.30   35.00   2.10100 ! FLAVOP PIP1,2,3
NG3P3  CG334  HGA3     45.00    107.50   35.00   2.10100 ! PROT methylammonium (KK 03/10/92)
HGA3   CG334  HGA3     35.50    108.40    5.40   1.80200 ! PROT alkane update, adm jr., 3/2/92
HGP5   CG334  HGP5     24.00    109.50   28.00   1.76700  ! LIPID tetramethylammonium
NG301  CG3AM0 HGAAM0   35.00    109.50   50.00   2.1400 ! AMINE aliphatic amines
HGAAM0 CG3AM0 HGAAM0   35.50    108.40    5.40   1.8020 ! AMINE aliphatic amines
NG311  CG3AM1 HGAAM1   30.50    109.70   50.00   2.1400 ! AMINE aliphatic amines
HGAAM1 CG3AM1 HGAAM1   35.80    109.00    5.40   1.8020 ! AMINE aliphatic amines
NG321  CG3AM2 HGAAM2   32.40    109.50   50.00   2.1400 ! AMINE aliphatic amines
HGAAM2 CG3AM2 HGAAM2   35.00    109.47    5.40   1.8020 ! AMINE aliphatic amines
CG321  CG3C31 CG3C31   67.35    116.70 ! 1BOX, 1-butene oxide, sc
CG321  CG3C31 OG3C31   60.35    115.50 ! 1BOX, 1-butene oxide, sc
CG321  CG3C31 HGA1     30.00    115.40 ! 1BOX, 1-butene oxide, sc
CG324  CG3C31 CG3C31   58.35    120.00 ! AMCP, aminomethyl cyclopropane; from FLAVOP PIP1,2,3; jhs ! Kenno: "outside angle" of a 3-membered ring; the QM value is ~119 and the MM ~115.
CG324  CG3C31 HGA1     34.60    110.10 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs, UB term deleted
CG3C31 CG3C31 CG3C31   77.35    111.00    8.00  2.56100 ! PROTMOD cyclopropane
CG3C31 CG3C31 OG3C31   30.00    103.00 ! 1EOX, 1-ethylene oxide, sc
CG3C31 CG3C31 HGA1     23.00    117.10   22.53  2.17900 ! PROTMOD cyclopropane
CG3C31 CG3C31 HGA2     23.00    117.10   22.53  2.17900 ! PROTMOD cyclopropane
CG3RC1 CG3C31 CG3RC1   53.35     58.50 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C31 HGA2     34.50    110.10   22.53 2.179 ! CARBOCY carbocyclic sugars
OG3C31 CG3C31 HGA1     64.00    118.50 ! 1BOX, 1-butene oxide, sc
OG3C31 CG3C31 HGA2     68.50    115.00 ! 1EOX, 1-ethylene oxide, sc
HGA2   CG3C31 HGA2     23.00    117.00    5.40  1.80200 ! PROTMOD cyclopropane
CG2R53 CG3C41 CG3C41   90.00    106.00 ! AZDO, 2-azetidinone, lsk & kevo
CG2R53 CG3C41 HGA2     46.00    112.30 ! AZDO, 2-azetidinone, lsk & kevo
CG3C41 CG3C41 CG3C41   70.00    106.00 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk
CG3C41 CG3C41 NG2R43   90.00    104.50 ! AZDO, 2-azetidinone, lsk & kevo
CG3C41 CG3C41 HGA2     46.00    110.50 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk
NG2R43 CG3C41 HGA2     51.00    110.80 ! AZDO, 2-azetidinone, lsk & kevo
HGA2   CG3C41 HGA2     28.00    105.00   5.40   1.8067 ! CBU, cyclobutane; AZDO, 2-azetidinone; QM by Nikolay Simakov; lsk & kevo
CG2O1  CG3C51 CG3C52   52.00    112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C51 NG2S0    50.00    108.20 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C51 HGA1     50.00    112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 CG3C52   52.00    112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 NG2S0    50.00    108.20 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 HGA1     50.00    112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG3C51 CG3C52   58.00    115.00    8.00   2.561 ! TF2M viv
CG311  CG3C51 CG3RC1   52.00    108.00                 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG311  CG3C51 HGA1     34.60    110.10   22.53   2.179 ! TF2M viv
CG321  CG3C51 CG3C51   58.00    115.00    8.00   2.561 ! TF2M viv
CG321  CG3C51 CG3C52   58.00    115.00    8.00   2.561 ! TF2M viv
CG321  CG3C51 CG3RC1   53.35    103.70    8.00   2.561 ! CARBOCY carbocyclic sugars
CG321  CG3C51 OG3C51   45.00    111.50                 ! TF2M, viv
CG321  CG3C51 HGA1     34.60    110.10   22.53   2.179 ! TF2M viv
CG331  CG3C51 CG3C51   58.00    115.00    8.00   2.561 ! TF2M viv
CG331  CG3C51 CG3C52   58.00    115.00    8.00   2.561 ! TF2M viv
CG331  CG3C51 CG3RC1   53.35    108.50   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG331  CG3C51 OG3C51   45.00    111.50                 ! TF2M, viv
CG331  CG3C51 HGA1     34.60    110.10   22.53   2.179 ! TF2M viv
CG3C51 CG3C51 CG3C51   58.00    109.50   11.16   2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
CG3C51 CG3C51 CG3C52   58.00    109.50   11.16   2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
CG3C51 CG3C51 CG3C53   53.35    111.00   8.00   2.56100 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG3C51 CG3RC1   53.35    103.70    8.00   2.561 ! CARBOCY carbocyclic sugars
CG3C51 CG3C51 NG2R51  110.00    111.00 ! NA T/U/G, Arabinose (NF)
CG3C51 CG3C51 NG2R61  110.00    111.00 ! NA C/A, RNA
CG3C51 CG3C51 NG2S3    43.70    110.00 ! NABAKB  phosphoramidates
CG3C51 CG3C51 NG301   110.00    111.00 ! NADH, NDPH; Kenno: reverted to "C/A, RNA" from par_all27_na.prm
CG3C51 CG3C51 NG321    67.70    107.50 ! PROT arg, (DS)
CG3C51 CG3C51 OG303   115.00    109.70 ! PROTNA Ser-Phos
CG3C51 CG3C51 OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG3C51 CG3C51 OG3C51   45.00    111.10                 ! THF 10/21/05, viv
CG3C51 CG3C51 FGA1     44.00    112.00   30.00   2.369 ! FLUROALK fluoroalkanes
CG3C51 CG3C51 HGA1     35.00    111.40   22.53   2.179 ! TF2M, viv
CG3C51 CG3C51 HGA6     35.00    111.40   22.53   2.179 ! TF2M, viv
CG3C52 CG3C51 CG3C52   58.00    109.50   11.16   2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
CG3C52 CG3C51 CG3RC1   53.35    103.70    8.00   2.561 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 NG2R51  140.00    113.70 ! NA
CG3C52 CG3C51 NG2R61  110.00    113.70 ! NA C/A
CG3C52 CG3C51 NG2S0    70.00    110.80 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C51 NG2S3    43.70    110.00 ! NABAKB  phosphoramidates
CG3C52 CG3C51 NG321    67.70    107.50 ! PROT arg, (DS)
CG3C52 CG3C51 OG301    58.00    106.50    8.00   2.561 ! THF2, THF-2'OMe c3'-c2'-om, from Nucl. Acids, ed
CG3C52 CG3C51 OG303   115.00    109.70 ! NA
CG3C52 CG3C51 OG311    75.70    110.00 ! NA
CG3C52 CG3C51 OG3C51   45.00    111.10                 ! THF 10/21/05, viv
CG3C52 CG3C51 FGA1     44.00    112.00   30.00   2.369 ! FLUROALK fluoroalkanes
CG3C52 CG3C51 HGA1     35.00    111.40   22.53   2.179 ! TF2M, viv
CG3C52 CG3C51 HGA6     35.00    111.40   22.53   2.179 ! TF2M, viv
CG3C53 CG3C51 OG311    75.70    110.10 ! PROT MeOH, EMB, 10/10/89
CG3C53 CG3C51 HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG3RC1 CG3C51 NG2R51  110.00    108.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 NG2R61  110.00    108.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 OG303    75.70    110.10 ! CARBOCY ncarbocyclic sugars
CG3RC1 CG3C51 OG311    75.70    110.10 ! CARBOCY ncarbocyclic sugars
CG3RC1 CG3C51 HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
NG2R51 CG3C51 OG3C51  140.00    108.00 ! NA
NG2R51 CG3C51 HGA1     43.00    111.00 ! NA From HGA1   CG3C51 NN2
NG2R61 CG3C51 OG3C51  110.00    108.00 ! NA C/A DNA
NG2R61 CG3C51 HGA1     43.00    111.00 ! NA
NG2S0  CG3C51 HGA1     48.00    112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S3  CG3C51 HGA1     48.00    110.00 ! NABAKB  phosphoramidates
NG301  CG3C51 OG3C51  110.00    112.00 ! NADH, NDPH; Kenno: reverted to "C/A RNA" from par_all27_na.prm
NG301  CG3C51 HGA1     43.00    111.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
NG321  CG3C51 HGA1     32.40    109.50   50.00   2.1400 ! AMINE aliphatic amines
OG301  CG3C51 HGA1     45.90    108.50 ! THF2, THF-2'OMe h2''-c2'-om, from Nucl. Acids, ed
OG303  CG3C51 HGA1     60.00    109.50 ! PROTNA Ser-Phos
OG311  CG3C51 HGA1     45.90    108.89 ! PROT MeOH, EMB, 10/10/89
OG3C51 CG3C51 HGA1     70.00    107.30                 ! THF 10/21/05, viv
FGA1   CG3C51 HGA6     57.50    108.89    5.00   1.997 ! FLUROALK fluoroalkanes
CG2R51 CG3C52 CG2R51   76.00    107.60 ! CPDE, cyclopentadiene, kevo
CG2R51 CG3C52 CG2R52   84.00    106.00 ! 3HPR, 3H-pyrrole, kevo
CG2R51 CG3C52 CG2R53   45.00    108.00 ! A2FO, 3H-furan-2-one, ctsai
CG2R51 CG3C52 CG2RC0   40.00    107.30 ! INDE, indene, kevo
CG2R51 CG3C52 CG3C52   52.00    106.00 ! 105 2PRL, 2-pyrroline, kevo
CG2R51 CG3C52 CG3C54   52.00    103.30 ! 106 2PRL, 2-pyrroline RE-OPTIMIZE!, kevo
CG2R51 CG3C52 NG2R50  105.00    111.60 ! 115.00 111.60 2HPR, 2H-pyrrole 1, kevo
CG2R51 CG3C52 NG3C51   70.00    105.10 ! 3PRL, 3-pyrroline, kevo
CG2R51 CG3C52 OG3C51   75.00    102.40 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG3C52 HGA2     52.00    112.60 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo
CG2R52 CG3C52 CG2RC0   70.00    105.00 ! 3HIN, 3H-indole, kevo
CG2R52 CG3C52 CG3C52   80.00     99.00 !~ 99.5 99 2PRZ, 2-pyrazoline C3-C4-C5, kevo
CG2R52 CG3C52 HGA2     58.00    112.20 !x 112.2 2PRZ, 2-pyrazoline; 3HPR, 3H-pyrrole C3-C4-H4x, kevo
CG2R53 CG3C52 CG3C52   70.00    106.50 ! 2PDO, 2-pyrrolidinone C2-C3-C4, kevo
CG2R53 CG3C52 HGA2     58.00    111.00 ! 2PDO, 2-pyrrolidinone, kevo
CG2RC0 CG3C52 CG2RC0   40.00     95.00 ! FLRN, Fluorene, erh
CG2RC0 CG3C52 CG3C52   65.00    108.20 ! INDI, indoline, kevo
CG2RC0 CG3C52 HGA2     38.00    114.00 ! 3HIN, 3H-indole, kevo
CG3C51 CG3C52 CG3C51   58.00    109.50   11.16   2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
CG3C51 CG3C52 CG3C52   58.00    109.50   11.16   2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
CG3C51 CG3C52 CG3RC1   80.00    105.50    8.00   2.56100 ! CARBOCY carbocyclic sugars
CG3C51 CG3C52 NG3C51   84.00    107.60 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG3C51 CG3C52 OG3C51   45.00    111.10                 ! THF 10/21/05, viv
CG3C51 CG3C52 HGA2     35.00    111.40   22.53   2.179 ! TF2M, viv
CG3C52 CG3C52 CG3C52   58.00    109.50   11.16   2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv
CG3C52 CG3C52 CG3C53   70.00    108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3C54   70.00    108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3RC1   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 NG2R50   40.00    107.10 !~ 104.2 ! 105.80 2IMI, 2-imidazoline N3-C4-C5 d1,d1a, kevo
CG3C52 CG3C52 NG2R53   90.00    104.50 ! 2PDO, 2-pyrrolidinone C4-C5-N1, kevo
CG3C52 CG3C52 NG2S0    70.00    110.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 NG3C51   84.00    107.60 !x 107 PRLD, pyrrolidine; 103.3 2PRL, 2-pyrroline; 100.4 2IMI, 2-imidazoline; 2PRZ, 2-pyrazoline, kevo
CG3C52 CG3C52 OG3C51   45.00    111.10                 ! THF 10/21/05, viv
CG3C52 CG3C52 HGA2     35.00    111.40   22.53   2.179 ! TF2M, viv
CG3C53 CG3C52 HGA2     33.43    110.10   22.53   2.17900 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C54 CG3C52 NG3C51   87.00    110.40 ! IMDP, imidazolidine, erh and kevo
CG3C54 CG3C52 HGA2     26.50    110.10   22.53   2.17900 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3RC1 CG3C52 CG3RC1   58.00    105.30 ! NORB, Norbornane, kevo
CG3RC1 CG3C52 HGA2     34.50    110.10   22.53 2.179 ! CARBOCY carbocyclic sugars
NG2R50 CG3C52 HGA2     44.00    109.80 !x 2IMI, 2-imidazoline; 2HPR, 2H-pyrrole, kevo
NG2R53 CG3C52 HGA2     59.00    111.00 ! 2PDO, 2-pyrrolidinone, kevo
NG2S0  CG3C52 HGA2     48.00    108.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG3C51 CG3C52 HGA2     54.00    109.00 !v 107.7 PRLD, pyrrolidine; 110.8 2PRL, 2-pyrroline; 110.4 3PRL, 3-pyrroline; 111.4 2IMI, 2-imidazoline; 111.7 2PRZ, 2-pyrazoline, kevo
OG3C51 CG3C52 OG3C51   85.00    108.10 ! DIOL, 1,3-Dioxolane, erh
OG3C51 CG3C52 HGA2     70.00    107.30                 ! THF 10/21/05, viv
HGA2   CG3C52 HGA2     38.50    106.80    5.40   1.802 ! THF, 10/17/05 viv
CG2O1  CG3C53 CG3C52   52.00    112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C53 NG3P2    50.00    106.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C53 HGA1     50.00    112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C53 CG3C52   52.00    112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C53 NG3P2    50.00    106.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C53 HGA1     50.00    112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG3C53 NG2R61  110.00    111.00 ! NA C/A, RNA
CG3C51 CG3C53 OG3C51  120.00    106.25 ! NA
CG3C51 CG3C53 HGA1     34.50    110.10   22.53   2.17900 ! PROT alkane update, adm jr., 3/2/92
CG3C52 CG3C53 NG3P2    70.00    108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C53 HGA1     35.00    118.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2R61 CG3C53 OG3C51  110.00    108.00 ! NA C/A DNA
NG2R61 CG3C53 HGA1     43.00    111.00 ! NA
NG3P2  CG3C53 HGA1     51.50    107.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG3C51 CG3C53 HGA1     45.20    107.24 ! NA
CG2R51 CG3C54 NG2R52  138.00    103.10 ! 2HPP, 2H-pyrrole.H+ N1-C2-C3, kevo
CG2R51 CG3C54 NG3P2    62.00    103.00 ! 3PRP, 3-pyrroline.H+, kevo
CG2R51 CG3C54 HGA2     41.00    114.80 ! 109.8 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
CG3C52 CG3C54 NG3P2    70.00    108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C54 HGA2     26.50    110.10   22.53   2.17900 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C54 CG3C54 NG2R52   68.00    106.00 ! 2IMP, 2-imidazoline.H+ 1a,1, kevo
CG3C54 CG3C54 HGA2     26.50    110.10   22.53   2.17900 !~ 2IMP, 2-imidazoline.H+ ! RE-OPTIMIZE !!!, kevo
NG2R52 CG3C54 HGA2     54.00    107.00 !x 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo
NG3C51 CG3C54 NG3P2    86.00    119.00 ! IMDP, imidazolidine ! questionable - RE-OPTIMIZE?, erh and kevo
NG3C51 CG3C54 HGA2     53.00    114.60 ! IMDP, imidazolidine, erh and kevo
NG3P2  CG3C54 HGA2     51.50    109.15 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C54 HGA2     35.50    109.00    5.40   1.80200 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG3RC1 CG331    58.35    113.50   11.16   2.561 ! CA, Cholic acid, cacha, 02/08
CG311  CG3RC1 CG3C51   58.35    113.50   11.16   2.561 ! CA, Cholic acid, cacha, 02/08
CG311  CG3RC1 CG3C52   53.35    111.00   8.00    2.561 ! CA, Cholic acid, cacha, 02/08
CG311  CG3RC1 CG3RC1   53.35    108.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG311  CG3RC1 HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG331    58.35    113.50   11.16   2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG3RC1 CG3C31   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG3C51   53.35    111.00    8.00   2.561 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG3C52   58.35    113.50   11.16   2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG3RC1 CG3RC1   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
CG331  CG3RC1 CG3C51   58.35    113.50   11.16   2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG3RC1 CG3RC1   58.35    113.50   11.16   2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG3C31 CG3RC1 CG3C51   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 CG3C52   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 CG3RC1   53.35     62.50 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 NG2R51   70.00    113.70 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 NG2R61   70.00    113.70 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 HGA1     34.50    110.10   22.53  2.179 ! CARBOCY carbocyclic sugars
CG3C51 CG3RC1 CG3C52   70.00    109.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy
CG3C51 CG3RC1 CG3RC1   53.35    108.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG3C51 CG3RC1 HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 CG3C52   56.00    109.40 ! NORB, Norbornane, kevo
CG3C52 CG3RC1 CG3RC1   53.35    111.00    8.0   2.561 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 NG2R51   70.00    113.70 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 NG2R61   70.00    113.70 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 NG2R51   70.00    113.70 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 NG2R61   70.00    113.70 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 OG3C51   50.00    109.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy
CG3RC1 CG3RC1 HGA1     34.50    110.10   22.53 2.179  ! CARBOCY carbocyclic sugars
OG3C51 CG3RC1 OG3C51   70.00    105.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy
OG3C51 CG3RC1 HGA1     55.00    106.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy
CG2D1  NG2D1  CG321    74.50    111.00 ! EEPI, from CG2D1 NG2D1 CG331, fylin 
CG2D1  NG2D1  CG331    67.00    111.00 ! RETINOL SCH1, Schiff's base, deprotonated
CG2D1  NG2D1  NG2S1   100.00    115.00 ! HDZ1, hydrazone model cmpd
CG2DC1 NG2D1  NG2S1   100.00    115.00 ! HDZ2, hydrazone model cmpd
CG2DC2 NG2D1  NG2S1   100.00    115.00 ! HDZ2, hydrazone model cmpd
CG2N1  NG2D1  CG331    50.00    108.00 ! MGU1, methylguanidine
CG2N1  NG2D1  HGP1     49.00    113.00 ! MGU2, methylguanidine2
CG2N2  NG2D1  CG321    45.00    103.80 ! MT2A, fylin, re-opt
CG2O7  NG2D1  CG331     9.00    136.00 ! MICY, methyl isocyanate, xxwy
CG2R61 NG2O1  OG2N1    65.00    116.00 ! NITB, nitrobenzene
CG324  NG2O1  OG2N1    56.00    117.00 ! NIPR, nitropropane, abar
CG334  NG2O1  OG2N1    60.00    120.00 ! NIME, nitromethane, abar ! we'll tolerate the angle strain in this specific case - Kenno
OG2N1  NG2O1  OG2N1   105.00    128.00 ! NITB, nitrobenzene
CG2D1  NG2P1  CG334    67.00    123.60 ! RETINOL SCH2, Schiff's base, protonated
CG2D1  NG2P1  HGP2     38.00    118.80 ! RETINOL SCH2, Schiff's base, protonated
CG2DC1 NG2P1  CG334    67.00    123.60 ! RETINOL SCH2, Schiff's base, protonated
CG2DC1 NG2P1  HGP2     38.00    118.80 ! RETINOL SCH2, Schiff's base, protonated
CG2DC2 NG2P1  CG334    67.00    123.60 ! RETINOL SCH2, Schiff's base, protonated
CG2DC2 NG2P1  HGP2     38.00    118.80 ! RETINOL SCH2, Schiff's base, protonated
CG2N1  NG2P1  CG324    62.30    120.00 ! PROT 107.5->120.0 to make planar Arg (KK)
CG2N1  NG2P1  CG334    62.30    120.00 ! PROT methylguanidinium, adm jr., 3/26/92
CG2N1  NG2P1  HGP2     49.00    120.00 ! PROT 35.3->49.0 GUANIDINIUM (KK)
CG2N2  NG2P1  HGP2     40.00    120.00 ! AMDN, amidinium; BAMI, benzamidinium; mp2 molvib; pram
CG324  NG2P1  HGP2     40.40    120.00 ! PROT 107.5->120.0 to make planar Arg (KK)
CG334  NG2P1  HGP2     40.40    120.00 ! PROT methylguanidinium, adm jr., 3/26/92
HGP2   NG2P1  HGP2     25.00    120.00 ! PROT 40.0->25.0 GUANIDINIUM (KK)
CG2R53 NG2R43 CG3C41   85.00    111.50 ! AZDO, 2-azetidinone, kevo
CG2R53 NG2R43 HGP1     34.00    129.70 ! AZDO, 2-azetidinone, kevo
CG3C41 NG2R43 HGP1     34.00    125.30 ! AZDO, 2-azetidinone, kevo
CG2R51 NG2R50 CG2R52   58.00    103.00 ! 3HPR, 3H-pyrrole, kevo
CG2R51 NG2R50 CG2R53  130.00    103.50 ! PROT his, adm jr., 6/27/90 @@@@@ Kenno: 104 --> 103.5 @@@@@
CG2R51 NG2R50 NG2R50  110.00    106.80 ! OXAD, oxadiazole123 @@@@@ Kenno: 107.1 --> 106.8 @@@@@
CG2R52 NG2R50 CG2RC0   60.00    103.00 ! 3HIN, 3H-indole, kevo
CG2R52 NG2R50 CG3C52  115.00    102.90 ! 105.00 102.90 2HPR, 2H-pyrrole 1,1a, kevo
CG2R52 NG2R50 NG2R51  160.00    103.50 ! PYRZ, pyrazole
CG2R52 NG2R50 NG3C51  160.00    105.50 !~ 107.5 2PRZ, 2-pyrazoline N1-N2-C3, kevo
CG2R52 NG2R50 OG2R50  150.00    103.30 ! ISOX, isoxazole @@@@@ Kenno: 105.6 --> 103.3 @@@@@
CG2R52 NG2R50 SG2R50  150.00    111.00 ! ISOT, isothiazole
CG2R53 NG2R50 CG2R53  100.00    101.00 ! TRZ4, triazole124, xxwy
CG2R53 NG2R50 CG2RC0  120.00    103.80 ! NA Gua 5R)
CG2R53 NG2R50 CG3C52  160.00    101.90 !  101.0 ! 104.50 2IMI, 2-imidazoline C2-N3-C4 d1a, kevo
CG2R53 NG2R50 NG2R51  100.00    101.00 ! TRZ4, triazole124, xxwy
CG2R53 NG2R50 OG2R50   50.00    103.00 ! OXD4, oxadiazole124, xxwy
NG2R50 NG2R50 NG2R51  160.00    102.20 ! TRZ3, triazole123 @@@@@ Kenno: 101.9 --> 102.2 @@@@@
NG2R50 NG2R50 OG2R50  110.00    103.00 ! OXAD, oxadiazole123 @@@@@ Kenno: 105.5 --> 103.0 @@@@@
CG2R51 NG2R51 CG2R51  100.00    109.00 ! PYRL, pyrrole
CG2R51 NG2R51 CG2R53  130.00    107.50 ! PROT his, adm jr., 6/27/90
CG2R51 NG2R51 CG2RC0   85.00    110.00 ! adm,dec06(112.0)INDO/TRP
CG2R51 NG2R51 CG321    70.00    127.10 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG2R51 NG2R51 CG3C51  130.00    126.00 ! NA
CG2R51 NG2R51 NG2R50  160.00    115.00 ! PYRZ, pyrazole
CG2R51 NG2R51 HGP1     30.00    125.50   20.00   2.15000 ! PROT his, adm jr., 6/27/90
CG2R53 NG2R51 CG2RC0  100.00    107.20 ! NA Gua 5R)
CG2R53 NG2R51 CG331    70.00    127.80 ! NA 9-M-A, adm jr.
CG2R53 NG2R51 CG3C51   45.00    126.30 ! NA G
CG2R53 NG2R51 CG3RC1   45.00    127.60 ! CARBOCY carbocyclic sugars
CG2R53 NG2R51 NG2R50  130.00    114.00 ! TRZ4, triazole124, xxwy
CG2R53 NG2R51 HGP1     30.00    127.00   20.00   2.14000 ! PROT his, adm jr., 6/27/90
CG2RC0 NG2R51 CG2RC0   85.00    110.00 ! CRBZ, carbazole, erh
CG2RC0 NG2R51 CG331    70.00    125.90 ! NA 9-M-G, adm jr.
CG2RC0 NG2R51 CG3C51   45.00    126.50 ! NA G
CG2RC0 NG2R51 CG3RC1   45.00    126.50 ! CARBOCY carbocyclic sugars
CG2RC0 NG2R51 NG2R50  190.00    114.50 ! INDA, 1H-indazole, kevo
CG2RC0 NG2R51 HGP1     28.00    126.00 ! INDO/TRP
CG321  NG2R51 NG2R50   70.00    117.90 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
NG2R50 NG2R51 NG2R50   90.00    121.00 ! TRZ2, 2H-1,2,3-triazole, lf
NG2R50 NG2R51 HGP1     32.00    119.50 ! PYRZ, pyrazole
CG2R51 NG2R52 CG2R53  145.00    108.00 ! PROT his, ADM JR., 7/20/89
CG2R51 NG2R52 HGP2     25.00    124.90   15.00   2.13000 ! PROT his, adm jr., 6/27/90
CG2R52 NG2R52 CG3C54  101.00    111.90 !x 2HPP, 2H-pyrrole.H+ C5-N1-C2, kevo
CG2R52 NG2R52 HGP2     29.00    123.20 !x 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo
CG2R53 NG2R52 CG3C54  140.00    108.00 ! 2IMP, 2-imidazoline.H+ 1,1a, kevo
CG2R53 NG2R52 HGP2     25.00    127.10   15.00   2.09000 ! PROT his, adm jr., 6/27/90
CG3C54 NG2R52 HGP2     29.00    124.90 !x 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo
CG251O NG2R53 CG2R53  116.00    117.50 ! MHYO, 5-methylenehydantoin, xxwy
CG251O NG2R53 HGP1     38.00    123.00 ! MHYO, 5-methylenehydantoin, xxwy
CG252O NG2R53 CG2R53  116.00    117.50 ! MHYO, 5-methylenehydantoin, xxwy
CG252O NG2R53 HGP1     38.00    123.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 NG2R53 CG2R53   55.00    120.50 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 NG2R53 CG311    50.00    120.00 ! drug design project, xxwy
CG2R53 NG2R53 CG3C52   75.00    111.00 ! 2PDO, 2-pyrrolidinone C5-N1-C2 v, kevo
CG2R53 NG2R53 HGP1     38.00    119.50 ! 2PDO, 2-pyrrolidinone (H1-N1-C2), kevo
CG3C52 NG2R53 HGP1     38.00    116.00 ! 2PDO, 2-pyrrolidinone (C5-N1-H1), kevo
CG2R51 NG2R57 CG2R51  100.00    109.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 NG2R51 CG2R51; lf
CG2R51 NG2R57 CG2R57   42.00    125.50 ! 13BPO, 1,3-bipyrrole, lf
CG2R51 NG2R57 NG2R57   54.00    125.50 ! 11BPO, 1,1-bipyrrole, lf
CG2R61 NG2R60 CG2R61   20.00    112.00 ! PYRIDINE pyridine, yin
CG2R61 NG2R60 CG2R64   20.00    112.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
CG2R61 NG2R60 CG2R67   20.00    109.20 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 NG2R61 CG2R63   10.00    123.90 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 NG2R61 HGP1     33.00    120.70 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R62 NG2R61 CG2R62   30.00    120.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 NG2R61 CG2R63   70.00    122.00 ! NA U, adm jr. 11/97
CG2R62 NG2R61 CG331    70.00    120.50 ! NA 1-M-C, adm jr. 7/24/91
CG2R62 NG2R61 CG3C51   45.00    118.40 ! CARBOCY carbocyclic sugars
CG2R62 NG2R61 CG3C53   45.00    118.40 ! CARBOCY carbocyclic sugars
CG2R62 NG2R61 CG3RC1   45.00    115.90 ! CARBOCY carbocyclic sugars
CG2R62 NG2R61 HGP1     32.00    117.40 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 NG2R61 HGP2     32.00    117.40 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R63 NG2R61 CG2R63   50.00    130.20 ! NA U
CG2R63 NG2R61 CG2R64   70.00    131.10 ! NA Gua 6R)G, adm jr. 11/97
CG2R63 NG2R61 CG331    70.00    115.40 ! NA 1-M-C, adm jr.
CG2R63 NG2R61 CG3C51   45.00    118.40 ! CARBOCY carbocyclic sugars
CG2R63 NG2R61 CG3RC1   45.00    120.00 ! CARBOCY carbocyclic sugars
CG2R63 NG2R61 HGP1     40.50    115.40 ! NA U
CG2R64 NG2R61 HGP1     45.00    115.60 ! NA Gua
CG2R61 NG2R62 CG2R64   40.00    110.50 ! PYRM, pyrimidine %%% TEST 108.0 -> 113.4 %%%
CG2R61 NG2R62 NG2R62   10.00    120.00 ! PYRD, pyridazine
CG2R62 NG2R62 CG2R62   25.00    114.10 ! PYRH , from CG2R62 NG2R62 CG2R64, fylin
CG2R62 NG2R62 CG2R64   70.00    115.50 ! TC243C, 4(3H)-quinazolinone, isg
CG2R63 NG2R62 CG2R64   85.00    119.10 ! NA C
CG2R64 NG2R62 CG2R64   90.00    117.80 ! NA Ade 6R) adm jr. 11/97
CG2R64 NG2R62 CG2RC0   90.00    115.10 ! NA Ade 6R) %%% TEST 110.1 -> 120.9 %%%
CG2R64 NG2R62 NG2R62   65.00    121.00 ! TRIB, triazine124
CG2R62 NG2R67 CG2R62   30.00    120.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 NG2R61 CG2R62; isg
CG2R62 NG2R67 CG2R63   70.00    128.70 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R61 NG2R61 CG2R63; isg
CG2R62 NG2R67 CG2R67   52.00    120.0  ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg
CG2R63 NG2R67 CG2R63   50.00    128.70 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from CG2R63 NG2R61 CG2R63, NA; isg
CG2R63 NG2R67 CG2R64   70.00    126.10 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R63 NG2R61 CG2R64; isg
CG2R63 NG2R67 CG2R67   33.00    111.30 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 NG2R61 CG2R63; isg
CG2R64 NG2R67 CG2R67   55.00    121.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R63 NG2R61 CG2R64; isg
CG2R51 NG2RC0 CG2R61   15.00    130.50 ! INDZ, indolizine, kevo
CG2R51 NG2RC0 CG2RC0  100.00    109.70 ! INDZ, indolizine, kevo
CG2R61 NG2RC0 CG2RC0   15.00    119.80 ! INDZ, indolizine, kevo
CG2O1  NG2S0  CG331    42.00    119.50 ! DMF, Dimethylformamide, xxwy
CG2O1  NG2S0  CG3C51   60.00    117.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  NG2S0  CG3C52   60.00    117.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG331  NG2S0  CG331    45.00    121.00 ! DMF, Dimethylformamide, xxwy
CG3C51 NG2S0  CG3C52  100.00    114.20 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  NG2S1  CG2R61   50.00    120.00 ! RESI PACP, FRET AND OTHERS
CG2O1  NG2S1  CG2R64   50.00    120.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
CG2O1  NG2S1  CG311    50.00    120.00 ! PROT NMA Vib Modes (LK)
CG2O1  NG2S1  CG321    50.00    120.00 ! PROT NMA Vib Modes (LK)
CG2O1  NG2S1  CG331    50.00    120.00 ! PROT NMA Vib Modes (LK)
CG2O1  NG2S1  NG2D1    50.00    115.00 ! HDZ1, hydrazone model cmpd
CG2O1  NG2S1  HGP1     34.00    123.00 ! PROT NMA Vib Modes (LK)
CG2O6  NG2S1  CG321    60.00    120.00 ! DECB, diehtyl carbamate, from DMCB, cacha & kevo & xxwy
CG2O6  NG2S1  CG331    60.00    120.00 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo & xxwy
CG2O6  NG2S1  HGP1     40.00    121.50 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo & xxwy
CG2R61 NG2S1  HGP1     34.00    117.00 ! RESI PACP, FRET AND OTHERS
CG2R64 NG2S1  HGP1     34.00    117.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
CG311  NG2S1  HGP1     35.00    117.00 ! PROT NMA Vibrational Modes (LK)
CG321  NG2S1  HGP1     35.00    117.00 ! PROT NMA Vibrational Modes (LK)
CG331  NG2S1  HGP1     35.00    117.00 ! PROT NMA Vibrational Modes (LK)
NG2D1  NG2S1  HGP1     34.00    122.00 ! HDZ1, hydrazone model cmpd
CG2O1  NG2S2  HGP1     50.00    120.00 ! PROT his, adm jr. 8/13/90  geometry and vibrations
CG2O6  NG2S2  HGP1     50.00    120.00 ! PROT his, adm jr. 8/13/90  geometry and vibrations NOW UREA ==> re-optimize???
HGP1   NG2S2  HGP1     23.00    120.00 ! PROT adm jr. 8/13/90  geometry and vibrations
CG2R61 NG2S3  HGP4     60.00    111.60 ! PYRIDINE aminopyridine, adm jr., 7/94 kevo: 120 --> 111.6
CG2R64 NG2S3  HGP4     40.00    121.50 ! NA Ade h61,h62, C,A,G
CG321  NG2S3  SG3O1    58.70    104.90 ! NESM, N-ethyl-sulfamate, my & kevo
CG321  NG2S3  HGP1     51.80    109.50 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  NG2S3  PG1     110.00    118.30   35.0  2.33 ! NABAKB phosphoramidates
CG331  NG2S3  SG3O1    39.50    103.10 ! NMSM, N-methyl-sulfamate, my
CG331  NG2S3  HGP1     35.00    109.00 ! NABAKB phosphoramidates
CG3C51 NG2S3  PG1     110.00    118.30   35.0  2.33 ! NABAKB phosphoramidates
CG3C51 NG2S3  HGP1     35.00    109.00 ! NABAKB  phosphoramidates
PG1    NG2S3  HGP1     30.00    123.60   40.0  2.35 ! NABAKB phosphoramidates
SG3O1  NG2S3  HGP1     47.00    113.10 ! NMSM, N-methyl-sulfamate, my
HGP4   NG2S3  HGP4     31.00    117.00 ! NA Ade C,A,G
CG2D1O NG301  CG2D1O   20.00    114.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D1O NG301  CG3C51   70.00    121.70 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D2O NG301  CG2D2O   20.00    114.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95
CG2D2O NG301  CG3C51   70.00    121.70 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2R61 NG301  CG331    48.00    113.50 ! TMC, trimethylcytosine, yxu; DMAN, N,N-dimethylaniline, kevo
CG2R64 NG301  CG331    48.00    113.50 ! TMC, trimethylcytosine, yxu
CG331  NG301  CG331    42.50    116.00 ! TMC, trimethylcytosine, yxu; DMAN, N,N-dimethylaniline, kevo
CG3AM0 NG301  CG3AM0   53.00    110.90 ! AMINE aliphatic amines
CG2D1O NG311  CG2D1O   20.00    114.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1O NG311  HGPAM1   39.00    123.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D2O NG311  CG2D2O   20.00    114.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D2O NG311  HGPAM1   39.00    123.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2N1  NG311  CG331    43.00    106.00 ! MGU2, methylguanidine2
CG2N1  NG311  HGPAM1   45.00    106.00 ! MGU2, methylguanidine2 Kenno: 104 -> 106
CG2R61 NG311  CG2R61   40.00    109.00 ! FEOZ, phenoxazine, erh
CG2R61 NG311  CG321    55.00    113.00 ! OBTZ, 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine, xxwy
CG2R61 NG311  SG3O2    35.00    115.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 NG311  HGP1     40.00    114.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 NG311  HGPAM1   45.00    115.00 ! FEOZ, phenoxazine, erh
CG321  NG311  CG321    40.50    109.60 ! 5UHG, from nmgn, cgenff_compromise, kevo
CG321  NG311  SG3O2    60.00    115.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG321  NG311  HGP1     46.00    111.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG321  NG311  HGPAM1   35.00    111.00 ! compromise between PEI0 on the one hand and OBTZ AOBT on the other hand, kevo & xxwy
CG331  NG311  SG3O2    68.00    114.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy
CG331  NG311  HGP1     42.30    111.50 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy
CG331  NG311  HGPAM1   45.00    104.00 ! MGU2, methylguanidine2
CG3AM1 NG311  CG3AM1   40.50    112.20    5.00   2.4217 ! AMINE aliphatic amines
CG3AM1 NG311  HGPAM1   42.10    108.90    5.00   2.0292 ! AMINE aliphatic amines
SG3O2  NG311  HGP1     42.30    113.20 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy
CG2D1O NG321  HGPAM2   55.00    113.00 ! AMET, ethenamine; mp2-geom, molvib; pram & kevo
CG2D2O NG321  HGPAM2   55.00    113.00 ! AMET, ethenamine; mp2-geom, molvib; pram & kevo
CG2N1  NG321  HGPAM2   55.00    108.00 ! MGU1, methylguanidine
CG2N2  NG321  HGPAM2   50.00    115.80 ! MT2A, fylin
CG321  NG321  HGPAM2   41.00    112.10 ! AMINE aliphatic amines
CG3AM2 NG321  HGPAM2   41.00    112.10 ! AMINE aliphatic amines
CG3C51 NG321  HGPAM2   41.00    112.10 ! AMINE aliphatic amines
SG3O2  NG321  HGP1     49.00    115.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy
HGP1   NG321  HGP1     38.00    110.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy
HGPAM2 NG321  HGPAM2   42.00    105.85 ! AMINE aliphatic amines kevo: 29.50 -> 42.00 based on MAM1 molvib & AMET scans
HGPAM3 NG331  HGPAM3   41.50    107.10 ! AMINE aliphatic amines kevo: 29.00 -> 41.50 based on MAM1 molvib & AMET scans
CG2R51 NG3C51 CG3C52   45.00    104.80 ! 2PRL, 2-pyrroline, kevo
CG2R51 NG3C51 HGP1     43.00    113.90 ! 2PRL, 2-pyrroline, kevo
CG2R53 NG3C51 CG3C52   40.00    107.00 !x 104.60 77 2IMI, 2-imidazoline C5-N1-C2 d1, kevo
CG2R53 NG3C51 HGP1     43.00    115.60 !~ 117.7 ! 112.5 ! 30 116.5 2IMI, 2-imidazoline H1-N1-C2, kevo
CG2RC0 NG3C51 CG3C52   60.00    106.90 ! INDI, indoline, kevo
CG2RC0 NG3C51 HGP1     41.00    114.50 ! INDI, indoline, kevo
CG3C52 NG3C51 CG3C52  140.00    103.70 !v 102.9 PRLD, pyrrolidine; 105.4 3PRL, 3-pyrroline, kevo
CG3C52 NG3C51 CG3C54   67.00    104.10 ! IMDP, imidazolidine, erh and kevo
CG3C52 NG3C51 NG2R50   47.00    109.00 !~ 107.5 2PRZ, 2-pyrazoline C5-N1-N2, kevo
CG3C52 NG3C51 NG3P2    47.00    103.90 ! PRZP, Pyrazolidine.H+, kevo
CG3C52 NG3C51 HGP1     43.00    112.00 !x 108 PRLD, pyrrolidine; 113 2PRL, 2-pyrroline; 106(v) 3PRL, 3-pyrroline; 117 2IMI, 2-imidazoline; 2PRZ, 2-pyrazoline, kevo
CG3C54 NG3C51 HGP1     50.00    109.25 ! IMDP, imidazolidine, erh and kevo
NG2R50 NG3C51 HGP1     50.00    103.60 !~ 104.9 2PRZ, 2-pyrazoline, kevo
NG3P2  NG3C51 HGP1     56.00    100.60 ! PRZP, Pyrazolidine.H+, kevo
CG2R61 NG3N1  NG3N1    60.00    112.00 ! PHHZ, phenylhydrazine, decrease angle to make HN become out of plane, ed
CG2R61 NG3N1  HGP1     52.00    115.00 ! PHHZ, phenylhydrazine, decrease angle to make HN become out of plane, ed
NG3N1  NG3N1  HGP1     55.00    102.00 ! HDZN, hydrazine, ed
HGP1   NG3N1  HGP1     50.00    102.00 ! HDZN, hydrazine, ed
CG324  NG3P0  CG324    60.00    109.50   26.     2.466  ! LIPID tetraethylammonium, from CG334  NG3P0  CG324
CG324  NG3P0  CG334    60.00    109.50   26.     2.466  ! LIPID tetramethylammonium
CG334  NG3P0  CG334    60.00    109.50   26.     2.466  ! LIPID tetramethylammonium
CG334  NG3P0  OG311    69.00    100.00 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy
CG334  NG3P0  OG312    80.00    112.00 ! TMAO, trimethylamine N-oxide, xxwy & ejd
CG324  NG3P1  CG324    45.00    115.20 ! FLAVOP PIP1,2,3 ! tweaked 115.50 --> 115.20 by kevo
CG324  NG3P1  CG334    45.00    109.50 ! FLAVOP PIP1,2,3
CG324  NG3P1  HGP2     30.00    110.80   27.00   2.07400 ! FLAVOP PIP1,2,3
CG334  NG3P1  HGP2     30.00    110.80   27.00   2.07400 ! FLAVOP PIP1,2,3
CG2R51 NG3P2  CG3C54   85.00    107.00 ! 2PRP, 2-pyrroline.H+, kevo
CG2R51 NG3P2  HGP2     38.00    112.00 ! 2PRP, 2-pyrroline.H+, kevo
CG314  NG3P2  CG324    45.00    115.20 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha ! tweaked 115.50 --> 115.20 by kevo
CG314  NG3P2  HGP2     30.00    110.80   27.00   2.07400 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha
CG324  NG3P2  CG324    40.00    115.20 ! PIP, piperidine ! tweaked 115.50 --> 115.20 by kevo
CG324  NG3P2  HGP2     30.00    110.80   27.00   2.07400 ! PIP, piperidine
CG3C53 NG3P2  CG3C54  100.00    111.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 NG3P2  HGP2     33.00    109.50    4.00   2.05600 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C54 NG3P2  CG3C54  104.00    113.00 ! PRLP, pyrrolidine.H+, kevo
CG3C54 NG3P2  NG3C51  135.00    114.20 ! PRZP, Pyrazolidine.H+, kevo
CG3C54 NG3P2  HGP2     33.00    109.50    4.00   2.05600 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG3C51 NG3P2  HGP2     42.00    106.30 ! PRZP, Pyrazolidine.H+, kevo
HGP2   NG3P2  HGP2     51.00    107.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG314  NG3P3  HGP2     30.00    109.50   20.00   2.07400 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
CG324  NG3P3  HGP2     30.00    109.50   20.00   2.07400 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
CG334  NG3P3  HGP2     30.00    109.50   20.00   2.07400 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
HGP2   NG3P3  HGP2     44.00    109.50 ! PROT new stretch and bend; methylammonium (KK 03/10/92)
CG2R51 OG2R50 CG2R51  100.00    106.00 ! FURA, furan
CG2R51 OG2R50 CG2R53  140.00    104.00 ! OXAZ, oxazole
CG2R51 OG2R50 CG2RC0   50.00    104.00 ! ZFUR, benzofuran, kevo
CG2R51 OG2R50 NG2R50  150.00    108.50 ! ISOX, isoxazole @@@@@ Kenno: 109.9 --> 108.5 @@@@@
CG2R53 OG2R50 NG2R50  165.00    109.30 ! OXD4, oxadiazole124, xxwy
CG2D1O OG301  CG331    53.00    109.00 ! MOET, Methoxyethene, xxwy
CG2D2O OG301  CG331    53.00    109.00 ! MOET, Methoxyethene, xxwy
CG2R61 OG301  CG2R61  185.00    120.00 ! BIPHENYL ANALOGS, peml
CG2R61 OG301  CG321    65.00    108.00 ! ETOB, Ethoxybenzene, cacha
CG2R61 OG301  CG331    65.00    108.00 ! MEOB, Methoxybenzene, cacha
CG301  OG301  CG331    95.00    109.70 ! AMOL, alpha-methoxy-lactic acid, og
CG311  OG301  CG331    95.00    109.70 ! all34_ethers_1a CC33A OC30A CC32A, gk or og (not affected by mistake)
CG321  OG301  CG321    95.00    109.70 ! diethylether, alex
CG321  OG301  CG331    95.00    109.70 !  diethylether, alex
CG331  OG301  CG331    95.00    109.70 ! diethylether, alex!from CG321  OG301  CCT2, DME viv
CG331  OG301  CG3C51   65.00    107.00 ! THF2, THF-2'OMe c2'-om-cm, from Nucl. Acids, ed
CG2O2  OG302  CG301    40.00    109.60   30.00   2.2651 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha
CG2O2  OG302  CG311    40.00    109.60   30.00   2.2651 ! LIPID methyl acetate
CG2O2  OG302  CG321    40.00    109.60   30.00   2.2651 ! LIPID methyl acetate
CG2O2  OG302  CG331    40.00    109.60   30.00   2.2651 ! LIPID methyl acetate
CG2O6  OG302  CG321    40.00    111.00 ! DECB, diehtyl carbamate, from DMCB, cacha & kevo & xxwy
CG2O6  OG302  CG331    40.00    111.00 ! DMCB & DMCA, dimethyl carbamate & carbonate, cacha & kevo & xxwy
CG2R61 OG303  PG1      90.00    120.00   20.00   2.30 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 OG303  SG3O2    33.00    108.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy
CG311  OG303  PG2      20.00    120.00   35.00   2.33 ! NA IP_2
CG321  OG303  PG1      20.00    120.00   35.00   2.33 ! NA !Reorganization: PC and others
CG321  OG303  PG2      20.00    120.00   35.00   2.33 ! NA !Reorganization: TH5P and others
CG321  OG303  SG3O1    15.00    109.00   27.00   1.90 ! LIPID methylsulfate
CG331  OG303  PG0      20.00    120.00   35.0    2.33 ! LIPID phosphate !Reorganization:MP_0
CG331  OG303  PG1      20.00    120.00   35.0    2.33 ! LIPID phosphate !Reorganization:MP_1
CG331  OG303  PG2      20.00    120.00   35.0    2.33 ! LIPID phosphate !Reorganization:MP_2
CG331  OG303  SG3O1    15.00    109.00   27.00   1.90 ! LIPID methylsulfate
CG331  OG303  SG3O2    48.00    113.00 ! MMST, methyl methanesulfonate, xxwy
CG3C51 OG303  PG1      20.00    120.00   35.0    2.33 ! BPNP and others
CG3C51 OG303  PG2      20.00    120.00   35.0    2.33 ! TH3P and others
PG1    OG304  PG1      45.00    143.00   40.0  3.25 ! PPI2, METP reorganization, kevo
PG1    OG304  PG2      45.00    139.50   40.0  3.05 ! PPI1, METP reorganization, kevo
CG2O2  OG311  HGP1     55.00    115.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent
CG2O6  OG311  HGP1     61.00    116.00 ! CO31, bicarbonate, xxwy
CG2R61 OG311  HGP1     65.00    108.00 ! PROT JES 8/25/89 phenol
CG301  OG311  HGP1     50.00    106.00 ! AMOL, alpha-methoxy-lactic acid, og
CG311  OG311  HGP1     50.00    106.00 ! og 1/06 EtOH IR fit; was 57.5 106
CG321  OG311  HGP1     50.00    106.00 ! sng mod (qm and crystal data); was 57.5 106
CG331  OG311  HGP1     57.50    106.00 ! Team Sugar, HCP1M OC311M CC331M; unchanged
CG3C51 OG311  HGP1     50.00    109.00 ! par_Sugars, CC315x OC311 HCP1; was 57.5 106
NG3P0  OG311  HGP1     60.00    101.50 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy
PG0    OG311  HGP1     30.00    115.00   40.00   2.3500 ! NA MP_1, ADM Jr. !Reorganization:MP_0
PG1    OG311  HGP1     30.00    115.00   40.00   2.3500 ! NA MP_1, ADM Jr. !Reorganization:MP_1
CG3C31 OG3C31 CG3C31   50.35     97.00 ! 1EOX, 1-ethylene oxide, sc
CG2R51 OG3C51 CG2R53   85.00    104.00 ! A2FO, 3H-furan-2-one, ctsai
CG2R51 OG3C51 CG3C52  125.00    104.40 ! 2DHF, 2,3-dihydrofuran, kevo
CG2R53 OG3C51 CG3C52   90.00    107.10 ! GBL, Gamma-butyrolactone, ctsai
CG2RC0 OG3C51 CG3C52   76.00    108.05 !107.15 ZDOL, 1,3-benzodioxole, kevo
CG3C51 OG3C51 CG3C51   95.00    111.00                 ! THF 10/21/05, viv
CG3C51 OG3C51 CG3C52   95.00    111.00                 ! THF 10/21/05, viv
CG3C51 OG3C51 CG3C53  110.00    108.00 ! NA
CG3C52 OG3C51 CG3C52   95.00    111.00                 ! THF 10/21/05, viv
CG3C52 OG3C51 CG3RC1  170.00    109.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy
CG321  OG3C61 CG321    95.00    109.70 ! DIOX, dioxane
CG2D1O OG3R60 CG2D1O   40.00     99.00 ! PY01, 4h-pyran, maintain 720 in ring
CG2D1O OG3R60 CG321    20.00     99.00 ! PY02, 2h-pyran
CG2D2O OG3R60 CG2D2O   40.00     99.00 ! PY01, 4h-pyran, maintain 720 in ring
CG2D2O OG3R60 CG321    20.00     99.00 ! PY02, 2h-pyran
CG2R61 OG3R60 CG2R61   40.00    115.00 ! FEOZ, phenoxazine, erh
CG2R62 OG3R60 CG2R63  102.00    126.50 ! RIN, coumarin, isg
!HGTIP3 OGTIP3 HGTIP3   55.00    104.52 ! PROT TIP3P GEOMETRY, ADM JR.
OG2P1  PG0    OG303    98.90    111.60 ! LIPID phosphate !Reorganization:MP_0 RE-OPTIMIZE!
OG2P1  PG0    OG311    98.90    108.23 ! NA MP_1, ADM Jr. !Reorganization:MP_0 RE-OPTIMIZE!
OG303  PG0    OG311    48.10    108.00 ! NA MP_1, ADM Jr. !Reorganization:MP_0 RE-OPTIMIZE!
OG311  PG0    OG311    98.90    104.00 ! NA MP_0, ADM Jr.
CG312  PG1    OG2P1    98.90     94.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize?
CG312  PG1    OG311    90.10     90.00 ! BDFP, BDFD, Difuorobenzylphosphonate
CG321  PG1    OG2P1    98.90    103.00 ! BDFP, Benzylphosphonate \ re-optimize?
CG321  PG1    OG311    90.10     94.00 ! BDFP, BDFD, Benzylphosphonate
NG2S3  PG1    OG2P1   140.00    110.60 ! NABAKB  phosphoramidates
NG2S3  PG1    OG303    60.00    103.20 ! NABAKB  phosphoramidates
OG2P1  PG1    OG2P1   104.00    120.00 ! MP_1 reorganization, kevo
OG2P1  PG1    OG303    98.90    107.50 ! MP_1 reorganization, kevo
OG2P1  PG1    OG304    88.90    111.60 ! NA nad/ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1, PPI2
OG2P1  PG1    OG311    98.90    111.00 ! MP_1 reorganization, kevo
OG303  PG1    OG303    80.00    104.30 ! NA DMP, ADM Jr. !Reorganization: PC and others
OG303  PG1    OG304    48.10    105.00 ! PPI1, PPI2, METP reorganization, kevo
OG303  PG1    OG311    48.10    108.00 ! MP_1 reorganization, kevo
OG304  PG1    OG304    48.10    107.50 ! METP reorganization, kevo
OG304  PG1    OG311    48.10    111.00 ! PPI2 reorganization, kevo
CG312  PG2    OG2P1    98.90     94.00 ! BDFD, Difuorobenzylphosphonate / re-optimize?
CG321  PG2    OG2P1    98.90    103.00 ! BDFD, Benzylphosphonate / re-optimize?
OG2P1  PG2    OG2P1   104.00    121.00 ! MP_2 reorganization, kevo
OG2P1  PG2    OG303    88.90    111.00 ! MP_2 reorganization, kevo
OG2P1  PG2    OG304    88.90    111.60 ! NA nad/ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1, PPI2
CG2R51 SG2R50 CG2R51  105.00     95.00 ! THIP, thiophene
CG2R51 SG2R50 CG2R53  110.00     97.00 ! THAZ, thiazole @@@@@ Kenno: 95 --> 97 @@@@@
CG2R51 SG2R50 CG2RC0   70.00     99.50 ! ZTHP, benzothiophene, kevo
CG2R51 SG2R50 NG2R50  150.00    103.00 ! ISOT, isothiazole
CG2R53 SG2R50 CG2RC0  110.00     97.00 ! ZTHZ, benzothiazole, kevo
CG321  SG301  SG301    72.50    103.30 ! PROT expt. dimethyldisulfide,    3/26/92 (FL)
CG331  SG301  SG301    72.50    103.30 ! PROT expt. dimethyldisulfide,    3/26/92 (FL)
CG251O SG311  CG2R53   75.00     92.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O SG311  CG2R53   75.00     92.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2N2  SG311  CG321    59.00     94.70 ! DH3T, transferred from MT2A , fylin
CG2N2  SG311  CG331    59.00     94.70 ! MT2A, fylin
CG2O6  SG311  CG331    60.00     96.00 ! DMTT, dimethyl trithiocarbonate, kevo
CG2R61 SG311  CG2R61   50.00    109.00 ! FETZ, phenothiazine, erh
CG2R64 SG311  CG331    66.00     91.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from CG2O6 SG311 CG331; isg (may need to be re-evaluated because yxu got "a QM value of 100.8" for RESI 2MSA)
CG321  SG311  CG321    34.00     95.00 ! PROTNA sahc
CG321  SG311  CG331    34.00     95.00 ! PROT expt. MeEtS,    3/26/92 (FL)
CG321  SG311  HGP3     38.80     95.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG331  SG311  HGP3     43.00     95.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG2R61 SG3O1  OG2P1    85.0      98.0     ! benzene sulfonic acid anion, og
CG321  SG3O1  OG2P1    80.00     99.00 ! ESNA, ethyl sulfonate, xhe
CG331  SG3O1  OG2P1    85.00    100.00 ! MSNA, methyl sulfonate, xhe
NG2S3  SG3O1  OG2P1    33.20     94.20 ! NMSM, N-methyl-sulfamate, my
OG2P1  SG3O1  OG2P1   130.00    109.47   35.0    2.45 ! LIPID methylsulfate
OG2P1  SG3O1  OG303    85.00     98.00 ! LIPID methylsulfate
CG2R61 SG3O2  NG311    70.00     97.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 SG3O2  NG321    60.00     98.00 ! BSAM, benzenesulfonamide, xxwy
CG2R61 SG3O2  OG2P1    60.00    101.00 ! BSAM, benzenesulfonamide, xxwy
CG321  SG3O2  CG331    80.00    102.00 ! MESN, methyl ethyl sulfone, xhe
CG321  SG3O2  NG311    62.00    101.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG321  SG3O2  OG2P1    75.00    107.50 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
CG331  SG3O2  CG331    80.00    102.00 ! DMSN, dimethyl sulfone, xhe
CG331  SG3O2  NG311    73.00    103.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy
CG331  SG3O2  NG321    83.00    101.00 ! MSAM, methanesulfonamide, xxwy
CG331  SG3O2  OG2P1    79.00    108.50 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe
CG331  SG3O2  OG303    93.00     96.00 ! MMST, methyl methanesulfonate, xxwy
NG311  SG3O2  NG311    83.10    102.30 ! MESI, N-methyl,N'-ethylsulfamide, rting
NG311  SG3O2  OG2P1    75.00    110.50 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy
NG321  SG3O2  OG2P1    80.00    111.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy
NG321  SG3O2  OG303   100.00    102.00 ! MSMT, methyl sulfamate, & PSMT, xxwy
OG2P1  SG3O2  OG2P1    85.00    121.00 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe
OG2P1  SG3O2  OG303    90.00    109.00 ! MMST, methyl methanesulfonate, xxwy
CG321  SG3O3  CG331    85.00     95.00 ! MESO, methylethylsulfoxide, mnoon
CG321  SG3O3  OG2P1    65.00    106.50 ! MESO, methylethylsulfoxide, mnoon
CG331  SG3O3  CG331    34.00     95.00 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
CG331  SG3O3  OG2P1    79.00    106.75 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
FGP1   ALG1   FGP1     23.00    109.47 15.0 2.81855 ! aluminum tetrafluoride, ALF4, tetrahedral

!Following lines added from toppar_water_ions_1.inp
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
!
HT   OT   HT     55.0      104.52   ! FROM TIPS3P GEOMETRY

!Following lines added from toppar_all36_lipid_prot_1.inp
!!CYSP
CT2    S       CL     34.000   95.00  ! ALLOW   ALI SUL ION
CTL2   CL      S      58.000   114.50 ! from, S    CT2  CT2, ALLOW   ALI SUL ION
OBL    CL      S      75.000   122.20 ! ALLOW   ALI SUL ION
!!GLYM
NH1    C       CTL2   80.000   122.50 ! prot22; NMA Vib Modes (LK); O-C-NH1
!!CYSF and CYSG
CT2    S       CG321  34.000    95.00 ! from, CG321  SG311  CG321, PROTNA sahc
S      CG321   HGA2   46.100   111.30 ! from, SG311  CG321  HGA2, PROT vib. freq. and HF/geo. (DTN) 8/24/90
S      CG321   CG2D1  58.000   112.50 ! from, CG311  CG321  SG311, PROT as in expt.MeEtS & DALC crystal,  5/15/92
!!CYSLP1
S      CG321   CTL1   58.00    114.50 ! from, CG331  CG321  SG311, PROT expt. MeEtS,     3/26/92 (FL)
HGA2   CG321   CTL1   26.500   110.10   22.53   2.179  ! from, HAL2 CTL2 CTL1, alkane, 4/98
CG321  CTL1    HAL1   34.500   110.10   22.53   2.179  ! from, HAL1 CTL1 CTL2, alkane, 3/92
CG321  CTL1    OSL    75.700   110.10   ! from, OSL  CTL1 CTL2, acetic acid
CG321  CTL1    CTL2   58.350   113.50   11.16   2.561  ! from, CTL2 CTL1 CTL2, glycerol

!Following lines added from par_all36_prot_arg0.prm
!atom types     Ktheta    Theta0   Kub     S0
!methylguanidine
!new parameters
NRN2   CRN1   NRN2     75.00    113.00 ! MGU1, methylguanidine
NRN2   CRN1   NRC4    100.00    125.00 ! MGU1, methylguanidine
CRN1   NRC4   CR33     50.00    108.00 ! MGU1, methylguanidine
CRN1   NRN2   HRM2     55.00    108.00 ! MGU1, methylguanidine
!
NRC4   CRN1   NRN1     50.00    125.00 ! MGU2, methylguanidine2
NRN2   CRN1   NRN1     50.00    110.00 ! MGU2, methylguanidine2
CRN1   NRN1   CR33     43.00    106.00 ! MGU2, methylguanidine2
CRN1   NRN1   HRM1     45.00    104.00 ! MGU2, methylguanidine2
CR33   NRN1   HRM1     45.00    104.00 ! MGU2, methylguanidine2
NRN1   CR33   HRA3     30.50    109.70   50.00   2.1400 ! MGU2, methylguanidine2
CRN1   NRC4   HRP2     49.00    113.00 ! MGU2, methylguanidine2
!transferred parameters
NRC4   CR33   HRA3     42.00    113.50 ! RETINOL SCH1, Schiff's base, deprotonated
HRM2   NRN2   HRM2     29.50    105.85 ! AMINE aliphatic amines
HRA3   CR33   HRA3     35.50    108.40    5.40   1.80200 ! PROT alkane update
CT2    CT2    NRC4     67.70    110.00 ! RETINOL SCK0, deprotonated Schiff's base
HA2    CT2    NRC4     42.00    113.50 ! RETINOL SCK0, deprotonated Schiff's base
CT2    NRC4   CRN1     50.00    108.00 ! MGU1, methylguanidine
CT2    CT2    NRN1     67.70    107.50 ! PROT arg, (DS)
HA2    CT2    NRN1     30.50    109.70   50.00   2.1400 ! MGU2, methylguanidine2
CT2    NRN1   HRM1     45.00    104.00 ! MGU2, methylguanidine2
CT2    NRN1   CRN1     43.00    106.00 ! MGU2, methylguanidine
!end methylguanidine

DIHEDRALS
!Following lines added from par_all36m_prot.prm
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!
!Neutral N terminus
NH2  CT1  C    O        0.0000  1     0.00
NH2  CT2  C    O        0.0000  1     0.00   ! Neutral Gly Nterminus
NH2  CT1  C    NH1      0.0000  1     0.00
NH2  CT2  C    NH1      0.0000  1     0.00   ! Neutral Gly Nterminus
H    NH2  CT1  CT1      0.0000  1     0.00
H    NH2  CT1  C        0.0000  1     0.00
H    NH2  CT2  C        0.0000  1     0.00   ! Neutral Gly Nterminus
H    NH2  CT1  HB1      0.1100  3     0.00   ! From LSN HC-NH2-CT2-HA
H    NH2  CT2  HB2      0.1100  3     0.00   ! From LSN HC-NH2-CT2-HA, Neutral Gly Nterminus
H    NH2  CT1  CT2      0.1100  3     0.00   ! From LSN HC-NH2-CT2-CT2
H    NH2  CT1  CT3      0.1100  3     0.00   ! From LSN HC-NH2-CT2-CT2
!Indole/Tryptophan
CAI  CA   CA   CAI      3.1000  2   180.00 ! from CA CA CA CA
CA   CPT  CPT  CA       3.0000  2   180.00 ! atm, methylindole, 1/17/04	
CAI  CPT  CPT  CAI      3.0000  2   180.00 ! atm, methylindole, 1/17/04	
CA   CY   CPT  CA       3.0000  2   180.00 ! atm, methylindole, 1/17/04
CA   CY   CPT  CAI      3.0000  2   180.00 ! atm, methylindole, 1/17/04
CA   NY   CPT  CA       3.0000  2   180.00 ! atm, methylindole, 1/17/04
CPT  CA   CA   CA       3.0000  2   180.00 ! JWK 05/14/91 fit to indole
CPT  CPT  CA   CA       3.0000  2   180.00 ! JWK 05/14/91 fit to indole
CA   NY   CPT  CAI      3.0000  2   180.00 ! atm, methylindole, 1/17/04
CPT  CAI  CA   CA       3.0000  2   180.00 ! JWK 05/14/91 fit to indole
CPT  CPT  CAI  CA       3.0000  2   180.00 ! JWK 05/14/91 fit to indole
CPT  CPT  CY   CA       5.0000  2   180.00 ! atm, methylindole, 1/17/04
CPT  CPT  NY   CA       6.5000  2   180.00 ! atm, methylindole, 1/17/04
CT3  CY   CPT  CA       2.5000  2   180.00 ! atm, methylindole, r6r5
CT3  CY   CPT  CAI      2.5000  2   180.00 ! atm, methylindole, r6r5
CT3  CY   CPT  CPT      3.0000  2   180.00 ! atm, methylindole, meth
CT2  CY   CPT  CA       2.5000  2   180.00 ! atm, methylindole, r6r5
CT2  CY   CPT  CAI      2.5000  2   180.00 ! atm, methylindole, r6r5
CT2  CY   CPT  CPT      3.0000  2   180.00 ! atm, methylindole, meth
CY   CA   NY   CPT      6.0000  2   180.00 ! atm, methylindole, 1/17/04
CY   CPT  CA   CA       4.0000  2   180.00 ! atm, methylindole, 1/17/04
CY   CPT  CPT  CA       4.0000  2   180.00 ! atm, methylindole, 1/17/04
CY   CPT  CAI  CA       4.0000  2   180.00 ! atm, methylindole, 1/17/04
CY   CPT  CPT  CAI      4.0000  2   180.00 ! atm, methylindole, 1/17/04
H    NY   CA   CY       0.0500  2   180.00 ! atm, methylindole, 1/17/04
H    NY   CPT  CA       0.2000  2   180.00 ! atm, methylindole, 1/17/04
H    NY   CPT  CAI      0.2000  2   180.00 ! atm, methylindole, 1/17/04
H    NY   CPT  CPT      0.8500  2   180.00 ! atm, methylindole, 1/17/04
HP   CAI  CA   CA       4.2000  2   180.00 ! from HP CA CA CA
HP   CA   CA   CPT      3.0000  2   180.00 ! JWK 05/14/91 fit to indole
HP   CA   CPT  CPT      3.0000  2   180.00 ! JWK indole 05/14/91
HP   CA   CPT  CY       4.0000  2   180.00 ! atm, methylindole, 1/17/04
HP   CA   CA   CAI      4.2000  2   180.00 ! from HP CA CA CA
HP   CA   CAI  CPT      3.0000  2   180.00 ! from HP CA CA CPT
HP   CAI  CA   HP       2.4000  2   180.00 ! from HP CA CA HP
HP   CAI  CPT  CPT      3.0000  2   180.00 ! from HP CA CPT CPT
HP   CAI  CPT  CY       4.0000  2   180.00 ! from HP CA CPT CY, r6r5
HP   CA   CY   CPT      2.8000  2   180.00 ! adm jr., 12/30/91, for jwk
HP   CA   CY   CT3      1.2000  2   180.00 ! atm, methylindole
HP   CA   CY   CT2      1.2000  2   180.00 ! atm, methylindole
HP   CA   NY   CPT      2.6000  2   180.00 ! adm jr., 12/30/91, for jwk
HP   CA   NY   H        0.4000  2   180.00 ! JWK 05/14/91 fit to indole
HP   CY   CA   HP       1.0000  2   180.00 ! JWK 05/14/91 fit to indole
HP   CY   CPT  CA       2.8000  2   180.00 ! JWK 05/14/91 fit to indole
HP   CY   CPT  CAI      2.8000  2   180.00 ! JWK 05/14/91 fit to indole
HP   CY   CPT  CPT      2.6000  2   180.00 ! JWK 05/14/91 fit to indole
NY   CA   CY   CPT      5.0000  2   180.00 ! atm, methylindole, 1/17/04
NY   CA   CY   CT3      2.5000  2   180.00 ! atm, methylindole, from NY   CA   CY   CT3
NY   CA   CY   CT2      2.5000  2   180.00 ! atm, methylindole, from NY   CA   CY   CT3
NY   CA   CY   HP       3.5000  2   180.00 ! JWK indole 05/14/91
NY   CPT  CA   CA       3.0000  2   180.00 ! atm, methylindole, 1/17/04, r6r5 
NY   CPT  CA   HP       3.0000  2   180.00 ! JWK 05/14/91 fit to indole, r6r5
NY   CPT  CPT  CA       4.0000  2   180.00 ! atm, methylindole, 1/17/04, bfly
NY   CPT  CAI  CA       3.0000  2   180.00 ! atm, methylindole, 1/17/04
NY   CPT  CAI  HP       3.0000  2   180.00 ! JWK 05/14/91 fit to indole, r6r5
NY   CPT  CPT  CAI      4.0000  2   180.00 ! atm, methylindole, 1/17/04, bfly
NY   CPT  CPT  CY       6.5000  2   180.00 ! JWK 05/14/91 fit to indole,  r5 t1
CT3  CT2  CY   CA       0.3800  2     0.00 ! trp, from ethylbenzene, adm jr., 3/7/92
CT3  CT2  CY   CPT      0.2500  2   180.00 ! atm 1/14/04 3-ethylindole
CT3  CT2  CY   CPT      0.3000  3     0.00 ! atm 1/14/04 3-ethylindole
HA3  CT3  CY   CA       0.0100  3     0.00 ! atm, methylindole, 1/17/04
HA3  CT3  CY   CPT      0.2000  3     0.00 ! atm, methylindole, 1/17/04
HA2  CT2  CY   CA       0.0100  3     0.00 ! atm, methylindole, 1/17/04
HA2  CT2  CY   CPT      0.2000  3     0.00 ! atm, methylindole, 1/17/04
X    CS   SS   X        0.0000  3     0.20 ! guess
                !from methanethiol, HS S CT3 HA
                !adm jr., 7/01
C    CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
C    CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
C    N    CP1  C        0.8000  3     0.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CA   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89
!CA   CT2  CT1  C        0.0400  3     0.00 ! ALLOW   ARO
                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CC   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CC   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CC   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
!CC   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
!                ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
CC   CT2  NH1  C        2.0000  1   180.00 ! ALLOW PEP POL
                ! Based on Gly3 data from graf et al, RB 7/1/11
CD   CP1  N    C        0.0000  1   180.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CD   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
!CD   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
!               ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
CD   CT2  NH1  C        2.0000  1   180.00 ! ALLOW PEP POL
                ! Based on Gly3 data from graf et al, RB 7/1/11
CE1  CE1  CT3  HA3      0.0300  3     0.00 ! 
		! for butene, yin/adm jr., 12/95
CE2  CE1  CT2  CT3      0.5000  1   180.00 !
                ! 1-butene, adm jr., 2/00 update
CE2  CE1  CT2  CT3      1.3000  3   180.00 !
		! 1-butene, adm jr., 2/00 update
CE2  CE1  CT2  HA2      0.1200  3     0.00 ! 
		! for butene, yin/adm jr., 12/95
CE2  CE1  CT3  HA3      0.0500  3   180.00 ! 
		! for propene, yin/adm jr., 12/95
CP1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP2  CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    C    CP1      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    C    CP1      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    CP1  C        0.1000  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    CP1  CC       0.1000  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  N    CP1  CP2      0.1000  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CP3  NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CPH2 NR1  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
CPH2 NR2  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
CPH2 NR3  CPH1 CPH1    12.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
CT1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT1  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT1  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT1  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT1  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT1  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
CT1  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT1  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT2  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT2  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT2  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT2  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
CT2  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
CT2  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89 toluene and ethylbenzene
CT2  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
CT2  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2
CT2  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
CT2  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
CT2  CT2  CPH1 CPH1     0.4000  1     0.00 ! ALLOW ARO
                ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89
!aliphatic chain parameters compatible with the revised side-chain parameters, from all22_carb>>all27_lip>>all31
                ! lower butane gauche conformer
CT2  CT2  CT2  CT2      0.10    2   180.00 ! alkane, 4/98, adm jr.
CT2  CT2  CT2  CT2      0.15    4     0.00 ! alkane, 4/98, adm jr.
CT2  CT2  CT2  CT2      0.10    6   180.00 ! alkane, 4/98, adm jr.
CT2  CT2  CT2  CT3      0.10    2   180.00 ! alkane, 4/98, adm jr.
CT2  CT2  CT2  CT3      0.15    4     0.00 ! alkane, 4/98, adm jr.
CT2  CT2  CT2  CT3      0.10    6   180.00 ! alkane, 4/98, adm jr.
!
CT2  CT2  NH1  C        1.8000  1     0.00 ! ALLOW PEP
                ! from CT2  CT1  NH1  C, for lactams, adm jr.
CT2  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT2  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT2  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT2  SM   SM   CT2      1.0000  1     0.00 ! ALLOW   ALI SUL ION
                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
CT2  SM   SM   CT2      4.1000  2     0.00 ! ALLOW   ALI SUL ION
                ! mp 6-311G** dimethyldisulfide,  3/26/92 (FL)
CT2  SM   SM   CT2      0.9000  3     0.00 ! ALLOW   ALI SUL ION
                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
CT3  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT3  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT3  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT3  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT3  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT3  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT3  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
                ! for acetylated GLY N-terminus, adm jr.
CT3  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
                ! for acetylated GLY N-terminus, adm jr.
CT3  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT3  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT3  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
                ! toluene, adm jr., 3/7/92
CT3  CE1  CE2  HE2      5.2000  2   180.00 ! 
		! for propene, yin/adm jr., 12/95
CT3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
CT3  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
CT3  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
CT3  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CT3  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CT3  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CT3  CT2  S    CT3      0.2400  1   180.00 ! ALOW    ALI SUL ION
                ! expt. MeEtS,      3/26/92 (FL)
CT3  CT2  S    CT3      0.3700  3     0.00 ! ALOW    ALI SUL ION
                ! DTN 8/24/90
CT3  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT3  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
CT3  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
                ! Revised to adjust NMA cis/trans energy difference. (LK)
CT3  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
CT3  S    CT2  CT2      0.2400  1   180.00 ! ALOW    ALI SUL ION
                ! expt. MeEtS,      3/26/92 (FL)
CT3  S    CT2  CT2      0.3700  3     0.00 ! ALOW    ALI SUL ION
                ! expt. MeEtS,      3/26/92 (FL)
CT3  SM   SM   CT3      1.0000  1     0.00 ! ALLOW   ALI SUL ION
                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
CT3  SM   SM   CT3      4.1000  2     0.00 ! ALLOW   ALI SUL ION
                ! mp 6-311G** dimethyldisulfide,   3/26/92 (FL)
CT3  SM   SM   CT3      0.9000  3     0.00 ! ALLOW   ALI SUL ION
                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
H    NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
H    NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
H    NH1  C    CT2      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
H    NH1  C    CT3      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
H    NH1  CT1  C        0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
H    NH1  CT1  CC       0.0000  1     0.00 ! ALLOW PEP POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
H    NH1  CT1  CD       0.0000  1     0.00 ! ALLOW PEP POL
                ! adm jr. 5/02/91, acetic acid pure solvent
H    NH1  CT1  CT1      0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
H    NH1  CT1  CT2      0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
H    NH1  CT1  CT3      0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
H    NH1  CT2  C        0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
H    NH1  CT2  CC       0.0000  1     0.00 ! ALLOW PEP POL
                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
H    NH1  CT2  CD       0.0000  1     0.00 ! ALLOW PEP POL
                ! adm jr. 5/02/91, acetic acid pure solvent
H    NH1  CT2  CT2      0.0000  1     0.00 ! ALLOW PEP
                ! from H    NH1  CT2  CT3, for lactams, adm jr.
H    NH1  CT2  CT3      0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
H    NH2  CC   CT1      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
                ! adm jr. 4/10/91, acetamide update
H    NH2  CC   CT2      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
                ! adm jr. 4/10/91, acetamide update
H    NH2  CC   CT3      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
                ! adm jr. 4/10/91, acetamide update
H    NH2  CC   CP1      2.5000  2   180.00 ! ALLOW PEP POL ARO PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
H    NR1  CPH1 CPH1     1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 7/20/89
H    NR1  CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
H    NR1  CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
H    NR3  CPH1 CPH1     1.4000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
H    NR3  CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
H    NR3  CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
H    OH1  CA   CA       0.9900  2   180.00 ! ALLOW   ARO ALC
                ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
H    OH1  CT1  CT3      1.3300  1     0.00 ! ALLOW ALC
                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT1  CT3      0.1800  2     0.00 ! ALLOW ALC
                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT1  CT3      0.3200  3     0.00 ! ALLOW ALC
                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT2  CT2      1.3000  1     0.00 ! ALLOW ALC
                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT2  CT2      0.3000  2     0.00 ! ALLOW ALC
                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT2  CT2      0.4200  3     0.00 ! ALLOW ALC
                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT2  CT3      1.3000  1     0.00 ! ALLOW ALC
                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT2  CT3      0.3000  2     0.00 ! ALLOW ALC
                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
H    OH1  CT2  CT3      0.4200  3     0.00 ! ALLOW ALC
                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
HA1  CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL
                ! adm jr. 4/10/91, acetamide update
HA2  CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA2  CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HA1  CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
HA2  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
HA2  CT2  NH1  C        0.0000  3     0.00 ! ALLOW PEP
                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
HA2  CT2  NH1  H        0.0000  3     0.00 ! ALLOW PEP
                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
HA2  CT2  S    CT3      0.2800  3     0.00 ! ALLOW   ALI SUL ION
                ! DTN 8/24/90
HA3  CT3  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
HA3  CT3  CS   HA2      0.1600  3     0.00 ! ALLOW SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA3  CT3  CS   HA3      0.1600  3     0.00 ! ALLOW SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
HA3  CT3  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
HA3  CT3  NH1  C        0.0000  3     0.00 ! ALLOW PEP
                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
HA3  CT3  NH1  H        0.0000  3     0.00 ! ALLOW PEP
                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
HA3  CT3  S    CT2      0.2800  3     0.00 ! ALLOW   ALI SUL ION
                ! DTN 8/24/90
HE1  CE1  CE1  HE1      1.0000  2   180.00 ! 
                ! 2-butene, adm jr., 8/98 update
CT3  CE1  CE1  HE1      1.0000  2   180.00 !
                ! 2-butene, adm jr., 8/98 update
HE1  CE1  CE2  HE2      5.2000  2   180.00 ! 
		! for propene, yin/adm jr., 12/95
HE1  CE1  CT2  HA2      0.0000  3     0.00
		! butene, adm jr., 2/00 update
HE1  CE1  CT2  CT3      0.1200  3     0.00 ! 
		! for butene, yin/adm jr., 12/95
HE1  CE1  CT3  HA3      0.0000  3     0.00
		! butene, adm jr., 2/00 update
HE2  CE2  CE1  CT2      5.2000  2   180.00 ! 
		! for butene, yin/adm jr., 12/95
HB1  CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CP1  N    CP3      0.1000  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CP1  NP   CP3      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HB1  CT1  NH1  C        0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB1  CT1  NH1  H        0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB2  CT2  NH1  C        0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HB2  CT2  NH1  H        0.0000  1     0.00 ! ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
HC   NH2  CT2  HB2      0.1100  3     0.00
                !from X CT3 NH2 X, neutral glycine, adm jr.
HC   NH2  CT2  CD       0.1100  3     0.00
                !from X CT3 NH2 X, neutral glycine, adm jr.
HC   NH2  CT2  CT2       0.1100  3     0.00
                !from X CT3 NH2 X, neutral lysine
HC   NH2  CT2  HA2      0.1100  3     0.00
                !from X CT3 NH2 X, neutral lysine
HC   NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP1  HB1      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP3  CP2      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HC   NP   CP3  HA2      0.0800  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
HP   CA   CA   CA       4.2000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89 benzene
HP   CA   CA   CT2      4.2000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89 toluene and ethylbenzene
HP   CA   CA   CT3      4.2000  2   180.00 ! ALLOW   ARO
                ! toluene, adm jr., 3/7/92
HP   CA   CA   HP       2.4000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89 benzene
HR1  CPH1 CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH1 CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH1 CPH1 HR1      1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90, his
HR1  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH1 NR3  H        3.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH2 NR1  CPH1     3.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR1  CPH2 NR2  CPH1     3.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR2  CPH2 NR3  CPH1     3.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
HR2  CPH2 NR3  H        0.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90, YES, 0.0
HR3  CPH1 CPH1 CT2      2.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 CPH1 CT3      2.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 CPH1 HR3      2.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 NR1  H        1.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HS   S    CT2  CT3      0.2400  1     0.00 ! ALLOW   ALI SUL ION
                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
HS   S    CT2  CT3      0.1500  2     0.00 ! ALLOW   ALI SUL ION
                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
HS   S    CT2  CT3      0.2700  3     0.00 ! ALLOW   ALI SUL ION
                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
HS   S    CT2  HA2      0.2000  3     0.00 ! ALLOW   ALI SUL ION
                ! methanethiol pure solvent, adm jr., 6/22/92
HS   S    CT3  HA3      0.2000  3     0.00 ! ALLOW   ALI SUL ION
                ! methanethiol pure solvent, adm jr., 6/22/92
N    C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CP1  HB1      0.4000  1   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CP1  HB1      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT1  CT1      0.0000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT1  CT2      0.0000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT1  CT3      0.0000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT1  HB1      0.0000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT2  HB2      0.0000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    C    CT3  HA3      0.0000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
N    CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
NH1  C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CP1  HB1      0.4000  1   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CP1  HB1      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  C    CT1  CT1      0.0000  1     0.00 !   ALLOW PEP
                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
NH1  C    CT1  CT2      0.0000  1     0.00 !   ALLOW PEP
                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
NH1  C    CT1  CT3      0.0000  1     0.00 !   ALLOW PEP
                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
NH1  C    CT1  HB1      0.0000  1     0.00 !   ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  C    CT1  NH1      0.6000  1     0.00 !   ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
NH1  C    CT2  CT2      0.0000  1     0.00 !   ALLOW PEP
                ! from NH1  C    CT1  CT2, for lactams, adm jr.
NH1  C    CT2  HA2      0.0000  3     0.00 ! ALLOW PEP
                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
NH1  C    CT2  HB2      0.0000  1     0.00 !   ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
NH1  C    CT2  NH1      0.6000  1     0.00 !   ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
NH1  C    CT3  HA3      0.0000  3     0.00 ! ALLOW PEP
                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
NH1  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH1  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CP1  HB1      0.4000  1   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CP1  HB1      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH2  CC   CT2  HA2      0.0000  3   180.00 ! ALLOW POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
NH3  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NH3  CT1  C    NH1      0.6000  1     0.00 ! ALLOW PEP PRO
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
NH3  CT1  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
NH3  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
!!!NH3  CT2  C    NH1      0.4000  1     0.00 ! ALLOW PEP PRO
!!!                ! adm jr. 3/24/92, for PRES GLYP
NH3  CT2  C    NH1      1.0000  1     0.00 ! ALLOW PEP PRO
                ! RB 1/07/11, based on graf et al Gly 3 N-ter J-couplings for PRES GLYP
NH3  CT2  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
NP   CP1  C    N        0.3000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP1  C    NH1      0.3000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NP   CP1  CC   NH2      0.3000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NR1  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
NR1  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
NR1  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
NR1  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR1  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR1  CPH1 CT2  HA2      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR1  CPH1 CT3  HA3      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR1  CPH2 NR2  CPH1    14.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR2  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
NR2  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
NR2  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
NR2  CPH1 CPH1 NR1     14.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
!NR2  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
                ! HIS CB-CG TORSION,
NR2  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
                ! HIS CB-CG TORSION,
NR2  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
                ! HIS CB-CG TORSION,
NR2  CPH1 CT2  HA2      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR2  CPH1 CT3  HA3      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR2  CPH2 NR1  CPH1    14.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR2  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR3  CPH1 CPH1 CT2      2.5000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH1 CPH1 CT3      2.5000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH1 CPH1 HR1      2.5000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH1 CPH1 NR3     12.0000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR3  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR3  CPH1 CT2  HA2      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR3  CPH1 CT3  HA3      0.1900  3     0.00 ! ALLOW ARO
                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
NR3  CPH2 NR3  CPH1    12.0000  2   180.00 ! ALLOW ARO
                ! his, ADM JR., 7/20/89
NR3  CPH2 NR3  H        1.4000  2   180.00 ! ALLOW ARO
                ! his, adm jr., 6/27/90
O    C    CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    CP1  HB1      0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    CP1  HB1      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    CT1  CT1      1.4000  1     0.00 !   ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
O    C    CT1  CT2      1.4000  1     0.00 !   ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
O    C    CT1  CT3      1.4000  1     0.00 !   ALLOW PEP
                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
O    C    CT1  HB1      0.0000  1     0.00 !   ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    CT1  NH1      0.0000  1     0.00 !   ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    CT1  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
                ! Backbone parameter set made complete RLD 8/8/90
O    C    CT2  CT2      1.4000  1     0.00 !   ALLOW PEP
                ! from O    C    CT1  CT2, for lactams, adm jr.
O    C    CT2  HA2      0.0000  3   180.00 ! ALLOW POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    C    CT2  HB2      0.0000  1     0.00 !   ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    CT2  NH1      0.0000  1     0.00 !   ALLOW PEP
                ! Alanine Dipeptide ab initio calc's (LK)
O    C    CT2  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
                ! Backbone parameter set made complete RLD 8/8/90
O    C    CT3  HA3      0.0000  3   180.00 ! ALLOW POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
O    C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
O    C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
O    C    NH1  H        2.5000  2   180.00 !  ALLOW PEP
                ! Gives appropriate NMA cis/trans barrier. (LK)
O    CC   CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    CC   CP1  HB1      0.4000  1     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    CC   CP1  HB1      0.6000  2     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
O    CC   CT2  HA2      0.0000  3   180.00 ! ALLOW POL
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
O    CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL ARO PRO
                ! adm jr. 4/10/91, acetamide update
OB   CD   OS   CT2      0.9650  1   180.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
OB   CD   OS   CT2      3.8500  2   180.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
OB   CD   OS   CT3      0.9650  1   180.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
OB   CD   OS   CT3      3.8500  2   180.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
OC   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
                ! adm jr. 8/27/91, phenoxide
OC   CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
                ! adm jr. 8/27/91, phenoxide
OC   CC   CP1  CP2      0.1600  3     0.00 ! ALLOW PEP PRO POL
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OC   CC   CP1  HB1      0.1600  3     0.00 ! ALLOW PEP PRO POL
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OC   CC   CP1  N        0.1600  3     0.00 ! ALLOW PEP PRO POL
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OC   CC   CP1  NP       0.1600  3     0.00 ! ALLOW PEP PRO POL
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
OC   CC   CT1  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
                ! adm jr. 4/17/94, zwitterionic glycine
OC   CC   CT2  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
                ! adm jr. 4/17/94, zwitterionic glycine
OH1  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89 phenol
OH1  CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
                ! JES 8/25/89 phenol
S    CT2  CT2  HA2      0.0100  3     0.00 ! ALLOW   ALI SUL ION
                ! DTN 8/24/90
SM   CT2  CT2  HA2      0.0100  3     0.00 ! ALLOW   ALI SUL ION
                ! DTN 8/24/90
SM   SM   CT2  CT1      0.3100  3     0.00 ! ALLOW  SUL ALI
                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
SM   SM   CT2  CT2      0.3100  3     0.00 ! ALLOW  SUL ALI
                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
SM   SM   CT2  CT3      0.3100  3     0.00 ! ALLOW  SUL ALI
                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
SM   SM   CT2  HA2      0.1580  3     0.00 ! ALLOW   ALI SUL ION
                ! expt. dimethyldisulfide,    3/26/92 (FL)
SM   SM   CT3  HA3      0.1580  3     0.00 ! ALLOW   ALI SUL ION
                ! expt. dimethyldisulfide,    3/26/92 (FL)
SS   CS   CT3  HA3      0.1500  3     0.00 ! ALLOW SUL
                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
X    C    NC2  X        2.2500  2   180.00 ! ALLOW   PEP POL ARO
                ! 9.0->2.25 GUANIDINIUM (KK)
X    CD   OH1  X        2.0500  2   180.00 ! ALLOW   PEP POL ARO ALC
                ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
X    CD   OS   X        2.0500  2   180.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
X    CE1  CE1  X        0.1500  1     0.00
                ! 2-butene, adm jr., 2/00 update
X    CE1  CE1  X        8.5000  2   180.00
                ! 2-butene, adm jr., 2/00 update
X    CE2  CE2  X        4.9000  2   180.00 ! 
		! for ethene, yin/adm jr., 12/95
X    CP1  C    X        0.0000  6   180.00 ! ALLOW   POL PEP PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
X    CP1  CC   X        0.0000  6   180.00 ! ALLOW   POL PEP
                ! changed to 0.0 RLD 5/19/92
X    CP1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
X    CP1  CP2  X        0.1400  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
X    CP2  CP2  X        0.1600  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
X    CP3  CP2  X        0.1400  3     0.00 ! ALLOW PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
X    CT1  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
X    CT1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
                ! adm jr. 3/19/92, from lipid methyl acetate
X    CT1  CT1  X        0.2000  3     0.00 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
X    CT1  CT2  X        0.2000  3     0.00 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
X    CT1  CT3  X        0.2000  3     0.00 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
X    CT1  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
                ! 0.715->0.10 METHYLAMMONIUM (KK)
X    CT1  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
                ! EMB  11/21/89 methanol vib fit
X    CT1  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
X    CT2  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
                ! toluene, adm jr., 3/7/92
X    CT2  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
X    CT2  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
                ! adm jr. 3/19/92, from lipid methyl acetate
X    CT2  CT2  X        0.1900  3     0.00 ! ALLOW   ALI
                ! alkane, 4/98, yin and mackerell
X    CT2  CT3  X        0.1600  3     0.00 ! ALLOW   ALI
                ! alkane, 4/98, yin and mackerell
X    CT2  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
                ! methylguanidinium, adm jr., 3/26/92
X    CT2  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
                ! 0.715->0.10 METHYLAMMONIUM (KK)
X    CT2  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
                ! EMB  11/21/89 methanol vib fit
X    CT2  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate
X    CT3  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
                ! toluene, adm jr., 3/7/92
X    CT3  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
X    CT3  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
                ! adm jr. 3/19/92, from lipid methyl acetate
X    CT3  CT3  X        0.1525  3     0.00 ! ALLOW   ALI
                ! alkane, 4/98, yin and mackerell
X    CT3  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
                ! methylguanidinium, adm jr., 3/26/92
X    CT3  NH2  X        0.1100  3     0.00 ! ALLOW   POL
                ! methylamine geom/freq, adm jr., 6/2/92
X    CT3  NH3  X        0.0900  3     0.00 ! ALLOW   ALI POL
                ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
X    CT3  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
                ! EMB  11/21/89 methanol vib fit
X    CT3  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
                ! adm jr. 3/19/92, from lipid methyl acetate

!chi1/chi2 fitting, Zhu, 2011
!directly transferred parameters
NH1  CT1  CT1  HA1      0.2000  3     0.00 ! From X    CT1  CT1  X
HB1  CT1  CT1  HA1      0.2000  3     0.00 ! From X    CT1  CT1  X
HB1  CT1  CT1  CT3      0.2000  3     0.00 ! From X    CT1  CT1  X
HA1  CT1  CT1  C        0.2000  3     0.00 ! From X    CT1  CT1  X
!
NH1  CT1  CT2  HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
HB1  CT1  CT2  HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
HB1  CT1  CT2  OH1      0.2000  3     0.00 ! From X    CT1  CT2  X
HB1  CT1  CT2  CT2      0.2000  3     0.00 ! From X    CT1  CT2  X
HA2  CT2  CT1  C        0.2000  3     0.00 ! From X    CT1  CT2  X
HA2  CT2  OH1  H        0.1400  3     0.00 ! From X    CT2  OH1  X      
!
CT1  CT2  CT2  HA2      0.1900  3     0.00 ! From X    CT2  CT2  X
HA2  CT2  CT2  HA2      0.1900  3     0.00 ! From X    CT2  CT2  X
HA2  CT2  CT2  CC       0.1900  3     0.00 ! From X    CT2  CT2  X
!
HB1  CT1  CT2  S        0.2000  3     0.00 ! From X    CT1  CT2  X
!Arg
CT2  CT2  CT2  HA2      0.1900  3     0.00 ! From X    CT2  CT2  X
CT2  CT2  CT2  NC2      0.1900  3     0.00 ! From X    CT2  CT2  X
CT2  CT2  NC2  HC       0.0000  6   180.00 ! From X    CT2  NC2  X
CT2  CT2  NC2  C        0.0000  6   180.00 ! From X    CT2  NC2  X
HA2  CT2  CT2  NC2      0.1900  3     0.00 ! From X    CT2  CT2  X
CT2  NC2  C    NC2      2.2500  2   180.00 ! From X    C    NC2  X
HA2  CT2  NC2  HC       0.0000  6   180.00 ! From X    CT2  NC2  X
HA2  CT2  NC2  C        0.0000  6   180.00 ! From X    CT2  NC2  X
NC2  C    NC2  HC       2.2500  2   180.00 ! From X    C    NC2  X
!Asn
HB1  CT1  CT2  CC       0.2000  3     0.00 ! From X    CT1  CT2  X
!Trp
HB1  CT1  CT2  CY       0.2000  3     0.00 ! From X    CT1  CT2  X
!Asp
HA2  CT2  CC   OC       0.0500  6   180.00 ! From X    CT2  CC   X
!Hsd/Hse
HB1  CT1  CT2  CPH1     0.2000  3     0.00 ! From X    CT1  CT2  X
!Ile,Leu,Val
CT1  CT1  CT3  HA3      0.2000  3     0.00 ! From X    CT1  CT3  X
CT1  CT1  CT2  HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
HB1  CT1  CT1  CT2      0.2000  3     0.00 ! From X    CT1  CT1  X
CT1  CT2  CT3  HA3      0.1600  3     0.00 ! From X    CT2  CT3  X
HA1  CT1  CT3  HA3      0.2000  3     0.00 ! From X    CT1  CT3  X
HA1  CT1  CT2  HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
HA1  CT1  CT2  CT3      0.2000  3     0.00 ! From X    CT1  CT2  X
CT3  CT1  CT2  HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
CT3  CT1  CT2  CT3      0.2000  3     0.00 ! From X    CT1  CT2  X
HA3  CT3  CT1  CT2      0.2000  3     0.00 ! From X    CT1  CT3  X
HA2  CT2  CT3  HA3      0.1600  3     0.00 ! From X    CT2  CT3  X
CT1  CT2  CT1  HA1      0.2000  3     0.00 ! From X    CT1  CT2  X
HB1  CT1  CT2  CT1      0.2000  3     0.00 ! From X    CT1  CT2  X
CT3  CT1  CT3  HA3      0.2000  3     0.00 ! From X    CT1  CT3  X
!Lys
CT2  CT2  CT2  NH3      0.1900  3     0.00 ! From X    CT2  CT2  X
CT2  CT2  NH3  HC       0.1000  3     0.00 ! From X    CT2  NH3  X
HA2  CT2  CT2  NH3      0.1900  3     0.00 ! From X    CT2  CT2  X
HA2  CT2  NH3  HC       0.1000  3     0.00 ! From X    CT2  NH3  X
!Tyr/Phe
HB1  CT1  CT2  CA       0.2000  3     0.00 ! From X    CT1  CT2  X
HA2  CT2  CA   CA       0.0000  6     0.00 ! From X    CT2  CA   X
!Thr
HB1  CT1  CT1  OH1      0.2000  3     0.00 ! From X    CT1  CT1  X
HA1  CT1  OH1  H        0.1400  3     0.00 ! From X    CT1  OH1  X
OH1  CT1  CT3  HA3      0.2000  3     0.00 ! From X    CT1  CT3  X
!Gln
CT2  CT2  CC   O        0.0500  6   180.00 ! From X    CT2  CC   X
CT2  CT2  CC   NH2      0.0500  6   180.00 ! From X    CT2  CC   X
!Glu
CT2  CT2  CC   OC       0.0500  6   180.00 ! From X    CT2  CC   X
!Glu/Hsp
NH1  CT1  CT2A HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
NH3  CT1  CT2A CT2      0.2000  3     0.00 ! From X    CT1  CT2  X !N terminus
CT1  CT2A CT2  HA2      0.1900  3     0.00 ! From X    CT2  CT2  X
HB1  CT1  CT2A HA2      0.2000  3     0.00 ! From X    CT1  CT2  X
HB1  CT1  CT2A CT2      0.2000  3     0.00 ! From X    CT1  CT2  X
HA2  CT2A CT1  C        0.2000  3     0.00 ! From X    CT1  CT2  X
HA2  CT2A CT1  CC       0.2000  3     0.00 ! RB: added for C-ter Glu
HA2  CT2A CT2  HA2      0.1900  3     0.00 ! From X    CT2  CT2  X
HA2  CT2A CT2  CC       0.1900  3     0.00 ! From X    CT2  CT2  X
HB1  CT1  CT2A CPH1     0.2000  3     0.00 ! From X    CT1  CT2  X
C    NH1  CT1  CT2A     1.8000  1     0.00 ! from CT2  CT1  NH1  C
H    NH1  CT1  CT2A     0.0000  1     0.00 ! from H    NH1  CT1  CT2
CT2A CT1  C    O        1.4000  1     0.00 ! from O    C    CT1  CT2
CT2A CT1  C    NH1      0.0000  1     0.00 ! NH1  C    CT1  CT2
CT2A CT1  C    N        0.0000  1     0.00 ! RB: added for GLU-PRO in UBQ
! Glup
CT1  CT2A CT2  CD       0.1900  3     0.00 ! From X    CT2  CT2  X
HA2  CT2A CT2  CD       0.1900  3     0.00 ! From X    CT2  CT2  X
CT2A CPH1 CPH1 HR1      1.0000  2   180.00 ! from HR1  CPH1 CPH1 CT2
CT2A CPH1 CPH1 NR3      2.5000  2   180.00 ! from NR3  CPH1 CPH1 CT2
CT2A CPH1 NR3  H        3.0000  2   180.00 ! from H    NR3  CPH1 CT2
CT2A CPH1 NR3  CPH2     2.5000  2   180.00 ! from CT2  CPH1 NR3  CPH2
HA2  CT2A CPH1 CPH1     0.0000  3     0.00 ! from HA2  CT2  CPH1 CPH1
HA2  CT2A CPH1 NR3      0.1900  3     0.00 ! from NR3  CPH1 CT2  HA2

! Fit dihedrals
! Variable cutoff based on QM and weighted in favor of alphaR and EXT (5:5:1)
! Shared dihedrals were fitted simultaneously

! Group-fitted for Lys/Arg/Gln/Met
C    CT1  CT2  CT2      0.3500  1   180.00 
C    CT1  CT2  CT2      0.4200  2   180.00 
C    CT1  CT2  CT2      1.9100  3   180.00 
CT2  CT2  CT1  NH1      0.8800  1   180.00 
CT2  CT2  CT1  NH1      0.0000  2   180.00 
CT2  CT2  CT1  NH1      1.9000  3     0.00 
CC   CT2  CT2  CT1      1.8400  1   180.00 
CC   CT2  CT2  CT1      0.8400  2   180.00 
CC   CT2  CT2  CT1      0.3900  3   180.00 
CT1  CT2  CT2  CT2      0.6300  1   180.00 
CT1  CT2  CT2  CT2      0.0100  2     0.00 
CT1  CT2  CT2  CT2      0.1500  3     0.00 
CT1  CT2  CT2  S        0.1400  1   180.00 
CT1  CT2  CT2  S        0.5400  2     0.00 
CT1  CT2  CT2  S        0.6900  3     0.00 
! Fitted Asn 
C    CT1  CT2  CC       1.4100  1   180.00 
C    CT1  CT2  CC       1.2900  2   180.00 
C    CT1  CT2  CC       0.5900  3   180.00 
CC   CT2  CT1  NH1      0.2800  1   180.00 
CC   CT2  CT1  NH1      0.5000  2   180.00 
CC   CT2  CT1  NH1      0.3800  3     0.00 
CT1  CT2  CC   NH2      0.6200  1   180.00 
CT1  CT2  CC   NH2      0.6600  2   180.00 
CT1  CT2  CC   NH2      0.7200  3   180.00 
CT1  CT2  CC   O        0.4200  1   180.00 
CT1  CT2  CC   O        0.1500  2   180.00 
CT1  CT2  CC   O        0.9500  3   180.00 
! Fitted Asp
C    CT1  CT2A CC       1.6100  1   180.00 
C    CT1  CT2A CC       1.2900  2   180.00 
C    CT1  CT2A CC       0.5900  3   180.00 
CC   CT2A CT1  NH1      0.6800  1   180.00 
CC   CT2A CT1  NH1      0.1000  2   180.00 
CC   CT2A CT1  NH1      0.3800  3     0.00 
CT1  CT2A CC   OC       0.8400  1     0.00 
CT1  CT2A CC   OC       0.9800  2   180.00 
CT1  CT2A CC   OC       1.4600  3     0.00 
! Fitted Cys
CT1  CT2  S    HS       0.2000  1     0.00
CT1  CT2  S    HS       0.6500  2     0.00
CT1  CT2  S    HS       0.2200  3     0.00
C    CT1  CT2  S        0.2400  1   180.00
C    CT1  CT2  S        0.7500  2   180.00
C    CT1  CT2  S        1.3500  3   180.00
NH1  CT1  CT2  S        0.3400  1     0.00
NH1  CT1  CT2  S        0.5000  2   180.00
NH1  CT1  CT2  S        1.4300  3     0.00
! Fitted Glu
CC   CT2  CT2A CT1      0.0000  1   180.00
CC   CT2  CT2A CT1      0.3800  2   180.00
CC   CT2  CT2A CT1      0.5900  3   180.00
C    CT1  CT2A CT2      0.1100  1     0.00
C    CT1  CT2A CT2      0.9800  2   180.00
C    CT1  CT2A CT2      1.6000  3   180.00
CC   CT1  CT2A CT2      1.6000  3   180.00
CT2  CT2A CT1  NH1      0.3000  1     0.00 
CT2  CT2A CT1  NH1      0.3500  2     0.00
CT2  CT2A CT1  NH1      1.7600  3     0.00
! Group-fitted for Hsd/Hse
CPH1 CPH1 CT2  CT1      1.7400  1     0.00
CPH1 CPH1 CT2  CT1      0.1500  2     0.00
CPH1 CPH1 CT2  CT1      0.7700  3   180.00
CT1  CT2  CPH1 NR1      1.4900  1     0.00
CT1  CT2  CPH1 NR1      0.0900  2   180.00
CT1  CT2  CPH1 NR1      0.7900  3   180.00
CT1  CT2  CPH1 NR2      1.0900  1     0.00
CT1  CT2  CPH1 NR2      0.0900  2     0.00
CT1  CT2  CPH1 NR2      0.6700  3   180.00
C    CT1  CT2  CPH1     0.1800  1   180.00
C    CT1  CT2  CPH1     0.6400  2   180.00
C    CT1  CT2  CPH1     0.8700  3   180.00
CPH1 CT2  CT1  NH1      0.0000  1     0.00
CPH1 CT2  CT1  NH1      0.0000  2   180.00
CPH1 CT2  CT1  NH1      0.9000  3     0.00
! Fitted Hsp
CPH1 CPH1 CT2A CT1      2.0400  1     0.00
CPH1 CPH1 CT2A CT1      0.4400  2     0.00
CPH1 CPH1 CT2A CT1      0.1300  3   180.00
CT1  CT2A CPH1 NR3      0.5300  1   180.00
CT1  CT2A CPH1 NR3      0.4200  2   180.00
CT1  CT2A CPH1 NR3      0.3000  3   180.00
C    CT1  CT2A CPH1     1.7500  1   180.00
C    CT1  CT2A CPH1     0.1300  2     0.00
C    CT1  CT2A CPH1     1.8600  3   180.00
CPH1 CT2A CT1  NH1      1.0900  1   180.00
CPH1 CT2A CT1  NH1      0.2200  2   180.00
CPH1 CT2A CT1  NH1      2.3200  3     0.00
! Group-fitted for Ile/Thr
CT1  CT1  CT2  CT3      0.3800  1   180.00
CT1  CT1  CT2  CT3      0.1300  2   180.00
CT1  CT1  CT2  CT3      0.2900  3   180.00
C    CT1  CT1  CT2      0.1000  1   180.00
C    CT1  CT1  CT2      0.5200  2   180.00
C    CT1  CT1  CT2      0.2900  3   180.00
CT2  CT1  CT1  NH1      0.1200  1   180.00
CT2  CT1  CT1  NH1      0.3600  2   180.00
CT2  CT1  CT1  NH1      0.4100  3     0.00
! Fitted Leu 
CT1  CT2  CT1  CT3      0.0500  1     0.00
CT1  CT2  CT1  CT3      0.1000  2   180.00
CT1  CT2  CT1  CT3      0.0100  3   180.00
C    CT1  CT2  CT1      0.3200  1   180.00
C    CT1  CT2  CT1      0.6100  2   180.00
C    CT1  CT2  CT1      0.7200  3   180.00
CT1  CT2  CT1  NH1      0.4800  1   180.00
CT1  CT2  CT1  NH1      0.4200  2   180.00
CT1  CT2  CT1  NH1      0.6500  3     0.00
! Group-fitted for Phe/Tyr
CA   CA   CT2  CT1      1.0700  1     0.00
CA   CA   CT2  CT1      0.2400  2   180.00
CA   CA   CT2  CT1      0.1700  3   180.00
C    CT1  CT2  CA       1.2800  1   180.00
C    CT1  CT2  CA       0.9400  2   180.00
C    CT1  CT2  CA       1.5700  3   180.00
CA   CT2  CT1  NH1      0.5200  1   180.00
CA   CT2  CT1  NH1      0.6200  2   180.00
CA   CT2  CT1  NH1      1.5800  3     0.00
! Fitted Ser
CT1  CT2  OH1  H        0.0200  1     0.00
CT1  CT2  OH1  H        0.5600  2     0.00
CT1  CT2  OH1  H        0.4900  3     0.00
C    CT1  CT2  OH1      0.6500  1   180.00
C    CT1  CT2  OH1      0.2500  2   180.00
C    CT1  CT2  OH1      1.1700  3   180.00
NH1  CT1  CT2  OH1      0.1800  1   180.00
NH1  CT1  CT2  OH1      0.1900  2   180.00
NH1  CT1  CT2  OH1      1.4600  3     0.00
! Group-fitted for Ile/Thr
CT1  CT1  OH1  H        0.1800  1     0.00
CT1  CT1  OH1  H        0.0600  2     0.00
CT1  CT1  OH1  H        0.2500  3     0.00
C    CT1  CT1  OH1      0.7900  1   180.00
C    CT1  CT1  OH1      0.3900  2   180.00
C    CT1  CT1  OH1      0.9900  3   180.00
NH1  CT1  CT1  OH1      0.0900  1     0.00
NH1  CT1  CT1  OH1      0.1900  2   180.00
NH1  CT1  CT1  OH1      0.1700  3     0.00
! Fitted Trp
CA   CY   CT2  CT1      0.0300  1     0.00
CA   CY   CT2  CT1      0.5500  2     0.00
CA   CY   CT2  CT1      0.3900  3   180.00
CPT  CY   CT2  CT1      0.3600  1   180.00
CPT  CY   CT2  CT1      0.0500  2     0.00
CPT  CY   CT2  CT1      0.1900  3   180.00
C    CT1  CT2  CY       1.0900  1   180.00
C    CT1  CT2  CY       0.5000  2   180.00
C    CT1  CT2  CY       1.1700  3   180.00
CY   CT2  CT1  NH1      0.2900  1   180.00
CY   CT2  CT1  NH1      0.6600  2   180.00
CY   CT2  CT1  NH1      1.1700  3     0.00
! Fitted Val
C    CT1  CT1  CT3      0.1400  1   180.00
C    CT1  CT1  CT3      0.2600  2   180.00
C    CT1  CT1  CT3      0.3300  3   180.00
CT3  CT1  CT1  NH1      0.1800  1     0.00
CT3  CT1  CT1  NH1      0.0600  2     0.00
CT3  CT1  CT1  NH1      0.5900  3     0.00
!ASP, CT2->CT2A, jshim
H    NH1  CT2A CC       0.0000  1     0.00
X    CT2A CC   X        0.0500  6   180.00
HB1  CT1  CT2A CC       0.2000  3     0.00
HA2  CT2A CC   OC       0.0500  6   180.00
NH3  CT1  CT2A HA2      0.2000  3     0.00
NH3  CT1  CT2A CC       0.2000  3     0.00
CC   CT2A CT1  CC       0.2000  3     0.00
!termini specific terms
CPH1 CT2A CT1  CC       0.2000  3     0.00
CPH1 CT2A CT1  NH3      0.2000  3     0.00
CPH1 CT2A CT1  CD       0.2000  3     0.00 
HA2  CT2A CT1  CD       0.2000  3     0.00     
CT2  CT2A CT1  CD       0.2000  3     0.00
! RESI CYSM and PRES CYSD
H    NH2  CT1  CS       0.1100  3     0.00 ! from H    NH2  CT1  CT2 or H    NH2  CT1  CT2 , kevo
CS   CT1  NH1  C        1.8000  1     0.00 ! from CT2  CT1  NH1  C   or CT2A CT1  NH1  C , kevo
H    NH1  CT1  CS       0.0000  1     0.00 ! from H    NH1  CT1  CT2 or H    NH1  CT1  CT2 , kevo
N    C    CT1  CS       0.0000  1     0.00 ! from N    C    CT1  CT2 or N    C    CT1  CT2 , kevo
NH1  C    CT1  CS       0.0000  1     0.00 ! from NH1  C    CT1  CT2 or NH1  C    CT1  CT2 , kevo
O    C    CT1  CS       1.4000  1     0.00 ! from O    C    CT1  CT2 or O    C    CT1  CT2 , kevo
HA2  CS   CT1  C        0.2000  3     0.00 ! from HA2  CT2  CT1  C   or HA2  CT2A CT1  C , kevo
NH1  CT1  CS   HA2      0.2000  3     0.00 ! from NH1  CT1  CT2  HA2 or NH1  CT1  CT2A HA2 , kevo
HB1  CT1  CS   HA2      0.2000  3     0.00 ! from HB1  CT1  CT2  HA2 or HB1  CT1  CT2A HA2 , kevo
HB1  CT1  CS   SS       0.2000  3     0.00 ! from HB1  CT1  CT2  S   or HB1  CT1  CT2A S , kevo
C    CT1  CS   SS       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
NH1  CT1  CS   SS       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
! Termini 
NH3  CT1  CS   HA2      0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
NH3  CT1  CS   SS       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
NH2  CT1  CS   HA2      0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
NH2  CT1  CS   SS       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
CC   CT1  CS   HA2      0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
CC   CT1  CS   SS       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
CD   CT1  CS   HA2      0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
CD   CT1  CS   SS       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
! PRES SERD
NH1  CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
NH2  CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
NH3  CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
C    CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
CC   CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
CD   CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo
HB1  CT1  CT2  OC       0.2000  3     0.00 ! from X    CT1  CT2  X , kevo

!Following lines added from par_all36_na.prm
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!2-(aminobutyl)-1,3-propandiol terms
X    CN8  ON2  X       -0.10    3     0.0 ! phosphate ester
X    CN7  CN8  X        0.20    3     0.0 ! alkane
X    CN8  NN6  X        0.10    3     0.0 ! methylammonium
!abasic nucleoside terms - susil
CN7  ON6  CN8B HN8      0.195   1     0.0
ON6  CN8B CN8  HN8      0.195   1     0.0
HN7  CN7  ON6  CN8B     0.195   3     0.0
CN8B CN8  CN7  HN7      0.195   3     0.0
HN8  CN8B CN8  HN8      0.195   3     0.0
HN8  CN8B CN8  CN7      0.195   3     0.0
!  c5'-c4'-o4'-c1', exo
CN8B CN7  ON6  CN8B     0.5     5     0.0 ! min at 150 310 max at 25 200
CN8B CN7  ON6  CN8B     0.1     3   180.0
CN8B CN7  ON6  CN8B     0.5     1     0.0
!  c1'-c2'-c3'-o3', exo
CN8B CN8  CN7  ON5      0.4     5     0.0
CN8B CN8  CN7  ON5      0.4     3     0.0
CN8B CN8  CN7  ON5      0.7     2     0.0 !elevates energy at 0 (c3'endo), adm
CN8B CN8  CN7  ON5      0.5     1   180.0 !elevates energy at 0 (c3'endo), adm
CN8B CN8  CN7  ON2      0.4     5     0.0 !terms for oligonuclotide
CN8B CN8  CN7  ON2      0.4     3     0.0
CN8B CN8  CN7  ON2      0.7     2     0.0
CN8B CN8  CN7  ON2      0.5     1   180.0
!  c4'-o4'-c1'-c2', tau0
CN7  ON6  CN8B CN8      0.6     6   180.0
CN7  ON6  CN8B CN8      0.6     3     0.0
!  o4'-c1'-c2'-c3', tau1
ON6  CN8B CN8  CN7      0.7     5   180.0 !lowers 90, shifts c2endo minimum towards 200
ON6  CN8B CN8  CN7      0.4     4     0.0 !lowers 90, shifts c2endo minimum towards 200
ON6  CN8B CN8  CN7      0.4     3   180.0 !lowers 90, shifts c2endo minimum towards 200
!  c4'-c3'-c2'-c1', tau2
CN7  CN7  CN8  CN8B     0.5     4     0.0
CN7  CN7  CN8  CN8B     0.1     3     0.0 !lowers energy in 150 to 250 range
!  c1'-o4'-c4'-c3', tau4
CN8B ON6  CN7  CN7      0.5     3     0.0 !effects surface in 200-360 region

! PHOSPHATE
ON2  P2   ON2  CN7      0.90    1   180.0  ! adm, 2011 DNA update new param, zeta, kat2 set
ON2  P2   ON2  CN7      0.40    2   180.0  ! adm, 2011 DNA update new param, zeta, kat2 set
ON2  P2   ON2  CN7      0.20    3   180.0  ! adm, 2011 DNA update new param, zeta, kat2 set
ON2  P    ON2  CN7      1.20    1   180.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN7      0.10    2   180.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN7      0.10    3   180.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN7      0.00    6     0.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN8      1.20    1   180.0  !10/97, DMP, adm jr.
ON2  P    ON2  CN8      0.10    2   180.0  !10/97, DMP, adm jr.
ON2  P    ON2  CN8      0.10    3   180.0  !10/97, DMP, adm jr.
ON2  P    ON2  CN8      0.00    6     0.0  !10/97, DMP, adm jr.
ON2  P2   ON2  CN8      1.20    1   180.0  !10/97, DMP, adm jr., adm	2011 DNA update
ON2  P2   ON2  CN8      0.10    2   180.0  !10/97, DMP, adm jr., adm	2011 DNA update
ON2  P2   ON2  CN8      0.10    3   180.0  !10/97, DMP, adm jr., adm	2011 DNA update
ON2  P2   ON2  CN8      0.00    6     0.0  !10/97, DMP, adm jr., adm	2011 DNA update
! Added when C5' defined as CN8B (NF 041497):
ON2  P2   ON2  CN8B     1.20    1   180.0  !10/97, DMP, adm jr., adm, 2011 DNA update
ON2  P2   ON2  CN8B     0.10    2   180.0  !10/97, DMP, adm jr., adm, 2011 DNA update
ON2  P2   ON2  CN8B     0.10    3   180.0  !10/97, DMP, adm jr., adm, 2011 DNA update
ON2  P2   ON2  CN8B     0.00    6     0.0  !10/97, DMP, adm jr., adm, 2011 DNA update
ON2  P    ON2  CN8B     1.20    1   180.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN8B     0.10    2   180.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN8B     0.10    3   180.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN8B     0.00    6     0.0  !10/97, DMP, adm jr., RNA
ON2  P    ON2  CN9      1.20    1   180.0  !dmp
ON2  P    ON2  CN9      0.10    2   180.0  !dmp
ON2  P    ON2  CN9      0.10    3   180.0  !dmp
ON2  P    ON2  CN9      0.00    6     0.0  !dmp
ON2  P2   ON2  CN9      1.20    1   180.0  !dmp, adm, 2011 DNA update
ON2  P2   ON2  CN9      0.10    2   180.0  !dmp, adm, 2011 DNA update
ON2  P2   ON2  CN9      0.10    3   180.0  !dmp, adm, 2011 DNA update
ON2  P2   ON2  CN9      0.00    6     0.0  !dmp, adm, 2011 DNA update
!
ON3  P    ON2  CN7      0.10    3     0.0  !dmp,eps, O1P-P-O3'-C3'
ON3  P2   ON2  CN7      0.10    3     0.0  !dmp,eps, O1P-P-O3'-C3', adm, 2011 DNA update
ON3  P    ON2  CN7B     0.10    3     0.0  !for NADPH and bkbmod
ON3  P    ON2  CN8      0.10    3     0.0  !dmp
ON3  P2   ON2  CN8      0.10    3     0.0  !dmp, adm	2011 DNA update
ON3  P    ON2  CN8B     0.10    3     0.0  !dmp,bet, O1P-P-O5'-C5'
ON3  P2   ON2  CN8B     0.10    3     0.0  !dmp,bet, O1P-P-O5'-C5', adm, 2011 DNA update
ON3  P    ON2  CN9      0.10    3     0.0  !dmp
ON3  P2   ON2  CN9      0.10    3     0.0  !dmp, adm, 2011 DNA update
! terminal phosphate terms, adm jr.
ON4  P    ON2  CN7      0.95    2     0.0  !MP_1, adm jr.
ON4  P    ON2  CN7      0.50    3     0.0  !MP_1, adm jr.
ON4  P2   ON2  CN7      0.95    2     0.0  !MP_1, adm jr., adm, 2011 DNA update
ON4  P2   ON2  CN7      0.50    3     0.0  !MP_1, adm jr., adm, 2011 DNA update
ON4  P    ON2  CN8      0.95    2     0.0  !MP_1, adm jr.
ON4  P    ON2  CN8      0.50    3     0.0  !MP_1, adm jr.
ON4  P    ON2  CN8B     0.95    2     0.0  !MP_1, adm jr.
ON4  P    ON2  CN8B     0.50    3     0.0  !MP_1, adm jr.
ON4  P2   ON2  CN8B     0.95    2     0.0  !MP_1, adm jr., adm, 2011 DNA update
ON4  P2   ON2  CN8B     0.50    3     0.0  !MP_1, adm jr., adm, 2011 DNA update
ON4  P    ON2  CN9      0.95    2     0.0  !MP_1, adm jr.
ON4  P    ON2  CN9      0.50    3     0.0  !MP_1, adm jr.
ON4  P2   ON2  CN9      0.95    2     0.0  !MP_1, adm jr., adm, 2011 DNA update
ON4  P2   ON2  CN9      0.50    3     0.0  !MP_1, adm jr., adm, 2011 DNA update
X    ON4  P    X        0.30    3     0.0  !MP_1, adm jr.
X    ON4  P2   X        0.30    3     0.0  !MP_1, adm jr., adm, 2011 DNA update
! When O5' is ON2 (phosphodiester linkage):
P    ON2  CN7  HN7      0.000   3     0.0  !dmp,eps, H-C3'-O3'-P
P2   ON2  CN7  HN7      0.000   3     0.0  !dmp,eps, H-C3'-O3'-P, adm, 2011 DNA update
P    ON2  CN7B HN7      0.000   3     0.0  !for NADPH and bkbmod
P    ON2  CN8B HN8      0.000   3     0.0  !dmp,beta, H-C5'-O5'-P
P2   ON2  CN8B HN8      0.000   3     0.0  !dmp,beta, H-C5'-O5'-P, adm, 2011 DNA update
P    ON2  CN8  HN8      0.000   3     0.0  !dmp
P    ON2  CN9  HN9      0.000   3     0.0  !dmp
P2   ON2  CN9  HN9      0.000   3     0.0  !dmp, adm, 2011 DNA update
! butane gauche terms
cn9  cn8  cn8  cn9      0.15    1     0.0
cn9  cn8  cn8  cn8      0.15    1     0.0
! BASES                     
! Uracil 
NN2B CN1T NN2U CN1      1.5     2   180.0  ! adm jr. 11/97
CN1T NN2U CN1  CN3      1.5     2   180.0  ! adm jr. 11/97
NN2U CN1  CN3  CN3      1.5     2   180.0  ! adm jr. 11/97
CN1  CN3  CN3  NN2B     6.0     2   180.0  ! adm jr. 11/97 
CN3  CN3  NN2B CN1T     1.5     2   180.0  ! adm jr. 11/97
CN3  NN2B CN1T NN2U     1.5     2   180.0  ! adm jr. 11/97
HN3  CN3  CN3  HN3      3.0     2   180.0  ! adm jr. 11/97
HN3  CN3  CN1  ON1      6.0     2   180.0  ! adm jr. 11/97
ON1  CN1T NN2B HN2      0.0     2   180.0  ! adm jr. 11/97
ON1  CN1  NN2U HN2      0.0     2   180.0  ! adm jr. 11/97
ON1  CN1T NN2U HN2      0.0     2   180.0  ! adm jr. 11/97
HN2  NN2B CN3  HN3      1.5     2   180.0  ! adm jr. 11/97
NN2B CN1T NN2U HN2      3.8     2   180.0  ! adm jr. 11/97
CN3  CN1  NN2U HN2      3.8     2   180.0  ! adm jr. 11/97
CN3  CN3  NN2B HN2      1.6     2   180.0  ! adm jr. 11/97
NN2U CN1T NN2B HN2      1.6     2   180.0  ! adm jr. 11/97
!Thymine
CN1T NN2B CN3  CN3T     1.8     2   180.0  ! adm jr. 11/97
NN2U CN1  CN3T CN3      1.8     2   180.0  ! adm jr. 11/97
CN1  CN3T CN3  NN2B     3.0     2   180.0  ! adm jr. 11/97
NN2B CN1  CN3T CN9      5.6     2   180.0  ! adm jr. 11/97
NN2B CN3  CN3T CN9      5.6     2   180.0  ! adm jr. 11/97
CN1  CN3T CN9  HN9      0.46    3     0.0  ! adm jr. 11/97
CN3  CN3T CN9  HN9      0.46    3     0.0  ! adm jr. 11/97
CN3T CN1  NN2U HN2      4.8     2   180.0  ! adm jr. 11/97
! Cytosine 
CN3  NN2  CN1  NN3      0.6     2   180.0  ! adm jr. 11/97
NN2  CN1  NN3  CN2      0.6     2   180.0  ! adm jr. 11/97
CN1  NN3  CN2  CN3      6.0     2   180.0  ! adm jr. 11/97
NN3  CN2  CN3  CN3      0.6     2   180.0  ! adm jr. 11/97
CN2  CN3  CN3  NN2      6.0     2   180.0  ! adm jr. 11/97
CN3  CN3  NN2  CN1      0.6     2   180.0  ! adm jr. 11/97
NN3  CN2  NN1  HN1      1.0     2   180.0  ! adm jr. 11/97
CN3  CN2  NN1  HN1      1.0     2   180.0  ! adm jr. 11/97
NN1  CN2  NN3  CN1      2.0     2   180.0  ! adm jr. 11/97
NN1  CN2  CN3  CN3      2.0     2   180.0  ! adm jr. 11/97
NN1  CN2  CN3  HN3      2.0     2   180.0  ! adm jr. 11/97
ON1C CN1  NN2  HN2      3.0     2   180.0  ! adm jr. 11/97
ON1C CN1  NN3  CN2      1.6     2   180.0  ! adm jr. 11/97
ON1C CN1  NN2  CN3      1.6     2   180.0  ! adm jr. 11/97
NN3  CN2  CN3  HN3      3.4     2   180.0  ! adm jr. 11/97
NN2  CN3  CN3  HN3      3.4     2   180.0  ! adm jr. 11/97
CN2  CN3  CN3  HN3      4.6     2   180.0  ! adm jr. 11/97
CN1  NN2  CN3  HN3      4.6     2   180.0  ! adm jr. 11/97
X    CN2  NN3  X        2.0     2   180.0  ! adm jr. 11/97
! Adenine  
CN2  NN3A CN4  NN3A     1.8     2   180.0  ! adm jr. 11/97, 6-mem
NN3A CN4  NN3A CN5      2.0     2   180.0  ! 
CN4  NN3A CN5  CN5      1.8     2   180.0  ! 
NN3A CN5  CN5  CN2      2.0     2   180.0  ! treated 2x
CN5  CN5  CN2  NN3A     1.8     2   180.0  ! 
CN5  CN2  NN3A CN4     10.0     2   180.0  ! 
CN5  CN5  NN4  CN4      6.0     2   180.0  ! 5-mem
CN5  NN4  CN4  NN2     14.0     2   180.0  ! 
NN4  CN4  NN2  CN5      6.0     2   180.0  ! 
CN4  NN2  CN5  CN5      6.0     2   180.0  !
NN2  CN5  CN5  NN4     14.0     2   180.0  ! treated 2x
CN2  NN3A CN4  HN3      8.5     2   180.0  ! H2
CN5  NN3A CN4  HN3      8.5     2   180.0  ! H2
CN5  NN4  CN4  HN3      5.2     2   180.0  ! H8
CN5  NN2  CN4  HN3      5.2     2   180.0  ! H8
CN5  CN5  NN2  HN2      1.2     2   180.0  ! H9
NN4  CN4  NN2  HN2      1.2     2   180.0  ! H9
HN2  NN2  CN4  HN3      0.0     2   180.0  ! H8-C-N-H9
CN4  NN3A CN2  NN1      4.0     2   180.0  ! N6
CN5  CN5  CN2  NN1      4.0     2   180.0  ! N6
NN4  CN5  CN2  NN1      0.0     2   180.0  ! N6
CN5  CN2  NN1  HN1      0.5     2   180.0  ! 6-NH2
NN3A CN2  NN1  HN1      0.5     2   180.0  ! 
! Butterfly motion
NN3A CN5  CN5  NN4      7.0     2   180.0  !A, adm jr. 11/97
CN2  CN5  CN5  NN2      7.0     2   180.0  !A
NN3A CN2  CN5  NN4      2.0     2   180.0  !A
CN2  CN5  NN4  CN4      2.0     2   180.0  !A
CN4  NN3A CN5  NN2      2.0     2   180.0  !A
NN3A CN5  NN2  CN4      2.0     2   180.0  !A
! Guanine 
CN1  NN2G CN2  NN3G     0.2     2   180.0  !adm jr. 11/97, 6-mem
NN2G CN2  NN3G CN5      2.0     2   180.0  !
CN2  NN3G CN5  CN5G     0.2     2   180.0  !
NN3G CN5  CN5G CN1      2.0     2   180.0  !
CN5  CN5G CN1  NN2G     0.2     2   180.0  !
CN5G CN1  NN2G CN2      0.2     2   180.0  !
CN5  CN5G NN4  CN4      6.0     2   180.0  !5-mem
CN5G NN4  CN4  NN2B    16.0     2   180.0  !
NN4  CN4  NN2B CN5      6.0     2   180.0  !
CN4  NN2B CN5  CN5G     6.0     2   180.0  !
NN2B CN5  CN5G NN4     10.0     2   180.0  !
! substitutents
ON1  CN1  CN5G CN5     14.0     2   180.0  !G, O6
ON1  CN1  CN5G NN4      0.0     2   180.0  !
ON1  CN1  NN2G CN2     14.0     2   180.0  !
ON1  CN1  NN2G HN2      0.0     2   180.0  !
NN1  CN2  NN2G CN1      4.0     2   180.0  !G, N2
NN1  CN2  NN3G CN5      4.0     2   180.0  !
NN1  CN2  NN2G HN2      0.0     2   180.0  !
NN2G CN2  NN1  HN1      1.2     2   180.0  !
NN3G CN2  NN1  HN1      1.2     2   180.0  !
HN2  NN2G CN1  CN5G     3.6     2   180.0  !G, H1
HN2  NN2G CN2  NN3G     3.6     2   180.0  !
HN3  CN4  NN4  CN5G     5.6     2   180.0  !G, H8
HN3  CN4  NN2B CN5      5.6     2   180.0  !
HN3  CN4  NN2B HN2      0.0     2   180.0  !
HN2  NN2B CN5  CN5G     1.2     2   180.0  !G, H9
HN2  NN2B CN5  NN3G     1.2     2   180.0  !
HN2  NN2B CN4  NN4      1.2     2   180.0  !
! Butterfly motion
NN3G CN5  CN5G NN4     10.0     2   180.0  !adm jr. 11/97
CN1  CN5G CN5  NN2     10.0     2   180.0  !
NN2G CN1  CN5G NN4      2.0     2   180.0  !
CN1  CN5G NN4  CN4      2.0     2   180.0  !
CN2  NN3G CN5  NN2B     2.0     2   180.0  !
NN3G CN5  NN2B CN4      2.0     2   180.0  !
! Wild cards for uracil, thymine and cytosine
X    CN1  NN3  X        1.0     2   180.0  ! c22
X    CN1  NN2  X        0.9     2   180.0  ! c22
X    CN1T NN2B X        0.9     2   180.0  ! From X CN1 NN2 X, for thymines 
X    CN1  NN2G X        0.9     2   180.0  ! c22
X    CN1  NN2U X        0.9     2   180.0  ! c22
X    CN1T NN2U X        0.9     2   180.0  ! c22
X    CN3  NN2  X        1.0     2   180.0  ! c22
X    CN3  NN2B X        1.0     2   180.0  ! From X CN3 NN2 X, for thymines
X    CN3  CN3  X        1.0     2   180.0  ! c22
X    CN3  CN3T X        1.0     2   180.0  !T, adm jr. 11/97
X    CN1  CN3  X        1.0     2   180.0  ! c22
X    CN1  CN3T X        1.0     2   180.0  !T, adm jr. 11/97
X    CN2  CN3  X        0.8     2   180.0  ! c22
! Wild cards for adenine and guanine
X    CN1  CN5G X        1.0     2   180.0  ! adm jr. 11/97
X    CN2  NN2G X        1.0     2   180.0  ! 
X    CN2  CN5  X        1.0     2   180.0  ! 
X    CN4  NN2  X        1.5     2   180.0  ! 
X    CN4  NN2B X        1.5     2   180.0  ! From X CN4 NN2 X
X    CN4  NN3A X        3.5     2   180.0  ! 
X    CN4  NN4  X        2.0     2   180.0  ! A,G
X    CN5  CN5  X        0.0     2   180.0  !
X    CN5G CN5  X        0.0     2   180.0  ! adm jr. 11/97
X    CN5  NN2  X        1.5     2   180.0  !
X    CN5  NN2B X        1.5     2   180.0  ! From X CN5 NN2 X
X    CN5  NN3A X        1.0     2   180.0  !
X    CN5  NN3G X        1.0     2   180.0  ! adm jr. 11/97
X    CN5  NN4  X        1.0     2   180.0  !
X    CN5G NN4  X        1.0     2   180.0  ! adm jr. 11/97
X    CN2  NN3A X        1.0     2   180.0  !
X    CN2  NN3G X        1.0     2   180.0  ! adm jr. 11/97
! MISC.          
CN1  NN2  CN9  HN9      0.19    3     0.0 ! 1-M-C
CN3  NN2  CN9  HN9      0.00    3     0.0 ! 1-M-C
CN4  NN2  CN9  HN9      0.00    3     0.0 ! 9-M-A
CN5  NN2  CN9  HN9      0.19    3     0.0 ! 9-M-A
CN1  NN2B CN9  HN9      0.19    3     0.0 ! 1-M-U
CN1T NN2B CN9  HN9      0.19    3     0.0 ! 1-M-T
CN3  NN2B CN9  HN9      0.00    3     0.0 ! 1-M-T/U
CN4  NN2B CN9  HN9      0.00    3     0.0 ! 9-M-G
CN5  NN2B CN9  HN9      0.19    3     0.0 ! 9-M-G
CN4  NN2B CN8  HN8      0.00    3     0.0 ! 9-E-G
CN5  NN2B CN8  HN8      0.19    3     0.0 ! 9-E-G
CN4  NN2B CN8  CN9      0.00    3     0.0 ! 9-E-G
CN5  NN2B CN8  CN9      0.19    3     0.0 ! 9-E-G
X    CN8  CN8  X        0.15    3     0.0 ! Alkanes (0.2 to 0.15)
X    CN8  CN9  X        0.15    3     0.0 ! Alkanes (0.2 to 0.15)
!for nadp/nadph, adm jr.
HN7  CN7B CN7B ON2       0.195   3         0.0 !for NADPH and bkbmod
ON2  CN7B CN7B NN2       0.0     3         0.0 !for NADPH and bkbmod

! sugar, replace with ribose terms 021998
CN7  CN7B ON6  CN7       0.6     6       180.0 
CN7B CN7  CN7  CN7       0.4     6         0.0 ! good for amplitudes
CN7B CN7  CN7  CN9       0.4     6         0.0 ! good for amplitudes, 5MET
CN7  CN7  CN7  ON6       0.6     6         0.0
CN7  CN7  CN7B ON6       0.6     6         0.0
ON2  CN7  CN7  CN7       0.8     6         0.0 !
ON2  CN7  CN7  CN7       0.4     5         0.0 ! Moves the barrier right
ON2  CN7  CN7  CN7       2.0     3       180.0 !
! for ndph
ON2  CN7B CN7  CN7       0.8     6         0.0 !
ON2  CN7B CN7  CN7       0.4     5         0.0 ! Moves the barrier right
ON2  CN7B CN7  CN7       2.0     3       180.0 !
!
ON5  CN7  CN7  CN7       0.8     6         0.0 !
ON5  CN7  CN7  CN7       0.4     5         0.0 ! Moves the barrier right
ON5  CN7  CN7  CN7       2.0     3       180.0 !
ON5  CN7  CN7  ON5       0.0     3         0.0 ! 
ON5  CN7  CN7  ON2       0.0     3         0.0 ! 
ON2  CN7  CN7B ON6       0.5     6         0.0 !good for amplitudes
ON2  CN7  CN7B ON6       0.3     5         0.0 !impact on amplitudes
ON2  CN7  CN7B ON6       0.6     4       180.0 !increases c2'endo
ON2  CN7  CN7B ON6       0.2     3         0.0 !
CN7  CN7  CN7  CN8B      0.5     4       180.0 !del lowers 180 deg.

!%%%%%%% new terms for dna and the deoxyribose-based model compounds %%%%%%
! The following is for: THF3P (model for espilon), THFM3P (model for puckering),
! THF5P (model for gamma and beta), THFCH3IM (model for chi), nucleotide analogue
!@@@@@@ Begining of chi
!============= added for torsion about chi in adenine ============
!For link from sugar to base:
CN7B NN2  CN4  HN3       0.3     2       180.0 ! NF
CN7B NN2  CN5  CN5      11.0     2       180.0 ! adm jr.
CN7B NN2  CN4  NN4      11.0     2       180.0 ! adm jr.
CN7B NN2  CN4  NN3A     11.0     2       180.0 ! adm jr.
!For chi itself:
	!DNA:
ON6  CN7B NN2  CN5       1.1     1       180.0 !
ON6  CN7B NN2  CN4       1.1     1         0.0 ! NF 
        !RNA:
ON6B CN7B NN2  CN5       1.1     1       180.0 !
ON6B CN7B NN2  CN4       1.1     1         0.0 !
	!DNA:
CN8  CN7B NN2  CN5       0.3     3         0.0 ! NF
CN8  CN7B NN2  CN4       0.0     3       180.0 ! NF
	!RNA:
CN7B CN7B NN2  CN5       0.3     3         0.0 ! NF
CN7B CN7B NN2  CN4       0.0     3       180.0 ! NF

HN7  CN7B NN2  CN5       0.0     3         0.0 ! NF
HN7  CN7B NN2  CN4       0.195   3         0.0 ! NF
!@@@@@@ End of chi in adenines 

!============== terms for torsion about chi in cytosines ===========
CN7B NN2  CN3  HN3       0.3     2       180.0 ! NF
CN7B NN2  CN1  ON1C     11.0     2       180.0 ! adm jr. from A
CN7B NN2  CN1  NN3      11.0     2       180.0 ! adm jr. 
CN7B NN2  CN3  CN3      11.0     2       180.0 ! adm jr.
	!DNA:
ON6  CN7B NN2  CN1       0.0     3         0.0 ! 
ON6  CN7B NN2  CN3       1.0     1         0.0 ! NF 
        !RNA:
ON6B CN7B NN2  CN1       0.0     3         0.0 !
ON6B CN7B NN2  CN3       1.0     1         0.0 !
        !DNA:
CN8  CN7B NN2  CN1       1.0     3         0.0 ! 
CN8  CN7B NN2  CN3       0.0     3       180.0 ! NF 030697
        !RNA:
CN7B CN7B NN2  CN1       1.0     3         0.0 !
CN7B CN7B NN2  CN3       0.0     3       180.0 !

HN7  CN7B NN2  CN1       0.0     3         0.0 ! NF
HN7  CN7B NN2  CN3       0.195   3         0.0 ! NF
!@@@@@@ End of chi in cytosines 

!=========== terms for torsion about chi in uracils/thymines ===========
CN7B NN2B CN3  HN3       0.3     2       180.0 ! NF
CN7B NN2B CN1T ON1      11.0     2       180.0 ! adm jr. from A
CN7B NN2B CN1T NN2U     11.0     2       180.0 ! adm jr.
CN7B NN2B CN3  CN3T     11.0     2       180.0 ! adm jr.
	!DNA:
ON6  CN7B NN2B CN1       0.0     3         0.0 ! 
ON6  CN7B NN2B CN1T      0.7     3         0.0 ! 
ON6  CN7B NN2B CN1T      0.8     1       180.0 ! 
ON6  CN7B NN2B CN3       0.9     1         0.0 ! NF 
        !RNA:
ON6B CN7B NN2B CN1       0.0     3         0.0 !
ON6B CN7B NN2B CN1T      0.7     3         0.0 !
ON6B CN7B NN2B CN1T      0.8     1       180.0 !
ON6B CN7B NN2B CN3       0.9     1         0.0 !
        !DNA:
CN8  CN7B NN2B CN1T      0.2     3       180.0 ! 
CN8  CN7B NN2B CN3       0.0     3       180.0 ! NF
        !RNA:
CN7B CN7B NN2B CN1T      0.2     3       180.0 !
CN7B CN7B NN2B CN3       0.0     3       180.0 !

HN7  CN7B NN2B CN1T      0.0     3         0.0 ! NF
HN7  CN7B NN2B CN3       0.195   3         0.0 ! NF
!@@@@@@ End of chi in thymines 

!============= added for torsion about chi in guanine ============
CN7B NN2B CN4  HN3       0.3     2       180.0 ! NF
CN7B NN2B CN4  NN4      11.0     2       180.0 ! adm jr.
CN7B NN2B CN5  CN5G     11.0     2       180.0 ! adm jr. from U
CN7B NN2B CN5  NN3G     11.0     2       180.0 ! adm jr.
	!DNA:
ON6  CN7B NN2B CN5       0.2     3         0.0 !
ON6  CN7B NN2B CN5       1.1     1       180.0 !
ON6  CN7B NN2B CN4       1.4     1         0.0 ! NF 
        !RNA:
ON6B CN7B NN2B CN5       0.2     3         0.0 !
ON6B CN7B NN2B CN5       1.1     1       180.0 !
ON6B CN7B NN2B CN4       1.4     1         0.0 !
        !DNA:
CN8  CN7B NN2B CN5       0.0     3         0.0 ! NF
CN8  CN7B NN2B CN4       0.0     3       180.0 ! NF 030697
        !RNA:
CN7B CN7B NN2B CN5       0.0     3         0.0 ! NF
CN7B CN7B NN2B CN4       0.0     3       180.0 !

HN7  CN7B NN2B CN5       0.0     3         0.0 ! NF
HN7  CN7B NN2B CN4       0.195   3         0.0 ! NF
!@@@@@@ End of chi in guanines 
!@@@@@@ link (not chi) between base and sugar for both purines and pyrimidines:
	!DNA:
CN7  ON6  CN7B NN2       0.0     3         0.0
CN7  ON6  CN7B NN2B      0.0     3         0.0
	!RNA:
CN7  ON6B CN7B NN2       0.0     3         0.0
CN7  ON6B CN7B NN2B      0.0     3         0.0
        !DNA:
CN7  CN8  CN7B NN2       0.0     3         0.0
CN7  CN8  CN7B NN2B      0.0     3         0.0
HN8  CN8  CN7B NN2       0.0     3         0.0
HN8  CN8  CN7B NN2B      0.0     3         0.0
        !RNA:
CN7  CN7B CN7B NN2       0.0     3         0.0
CN7  CN7B CN7B NN2B      0.0     3         0.0
	!RNA
HN7  CN7B CN7B NN2       0.0     3         0.0
HN7  CN7B CN7B NN2B      0.0     3         0.0

!@@@@@@ Begining of torsions involving exocyclic sugar atoms:
!======= CN7  CN8B  ON2  P = C4'-C5'-O5'-P 
CN7  CN8B ON2  P        0.2     1       120.0 !bet C4'-C5'-O5'-P, adm jr.
CN7  CN8B ON2  P2       0.2     1       120.0 !bet C4'-C5'-O5'-P, adm jr., adm, 2011 DNA update
! the following differ significantly from the alcohols
! in the protein (based on ethanol), they also differ from other
! NA C-C-OH-H parameters (see below)
! The two following terms have been replaced by their ethanol 
! counterpart (NF, 083098)
CN7  CN8B ON5  HN5      1.3300  1         0.00
CN7  CN8B ON5  HN5      0.1800  2         0.00
CN7  CN8B ON5  HN5      0.3200  3         0.00
!======= HN8  CN8B  ON2 P = H-C5'-O5'-P )beta
HN8  CN8B ON5  HN5      0.0     3         0.0 !bet
!======== CN7 CN7 CN8B ON2 = C3'-C4'-C5'-O5'
! When O5' is ON2 (phosphodiester linkage):
CN7  CN7  CN8B ON2      0.20    4       180.0 !gam adm jr.
CN7  CN7  CN8B ON2      0.80    3       180.0 !gam C3'-C4'-C5'-O5'
CN7  CN7  CN8B ON2      0.40    2         0.0 !gam
CN7  CN7  CN8B ON2      2.50    1       180.0 !gam
!
CN8  CN7  CN8B ON2      0.2     3       180.0 ! from gam, carbocyclic and 25P1
! When O5' is ON5 (5TER patch):
CN7  CN7  CN8B ON5      0.20    4       180.0 !gam adm jr.
CN7  CN7  CN8B ON5      0.80    3       180.0 !gam C3'-C4'-C5'-O5'
CN7  CN7  CN8B ON5      0.40    2         0.0 !gam
CN7  CN7  CN8B ON5      2.50    1       180.0 !gam
!======== ON6 CN7 CN8B ON2 = O4'-C4'-C5'-O5'
! When O5' is ON2 (3'-5' phosphodiester linkage)
ON6  CN7  CN8B ON2      3.4     1       180.0 !gam O4'-C4'-C5'-O5',influences +60
ON6B CN7  CN8B ON2      3.4     1       180.0 !gam, RNA
! When O5' is ON5 (5TER patch):
ON6  CN7  CN8B ON5      3.4     1       180.0 !gam
ON6B CN7  CN8B ON5      3.4     1       180.0 !gam, RNA
!======== HN8  CN8B  CN7  CN7 = H-C5'-C4'-H
HN8  CN8B CN7  CN7      0.195   3         0.0 !gam,H-C5'-C4'-H
HN8  CN8B CN7  CN8      0.195   1         0.0 !gam, carbocylic, 25P1
!======== HN7 CN8B CN7 ON6 = H-C5'-C4'-O4'
HN8  CN8B CN7  ON6      0.195   1         0.0 !gam,H-C5'-C4'-O4'
HN8  CN8B CN7  ON6B     0.195   1         0.0 !gam, RNA
!======== HN7 CN7 CN8B ON2 =  H-C4'-C5'-O5'
! When O5' is ON2 (phosphodiester linkage):
HN7  CN7  CN8B ON2      0.195	3         0.0 !gam H-C4'-C5'-O5'
! When O5' is ON5 (5TER patch):
HN7  CN7  CN8B ON5      0.195   3         0.0 !gam
HN8  CN8  CN8  ON6      0.195   1         0.0 !gam,H-C5'-C4'-O4'
! terms for 5MET patch
CN9  CN7  CN7  CN8B     0.5     4       180.0 !cn8 -> cn9
HN7  CN7  CN9  HN9      0.195   3         0.0 !cn8 -> cn9
CN7  CN7  CN9  HN9      0.195   3         0.0 !cn8 -> cn9
ON6  CN7  CN9  HN9      0.195   3         0.0 !cn7 -> cn9
HN7  CN7  CN7  CN9      0.195   3         0.0 !cn8 -> cn9
ON2  CN7  CN7  CN9      0.2     4         0.0 !cn8b -> cn9
ON2  CN7  CN7  CN9      0.8     3       180.0 !cn8b -> cn9
CN8  CN7  CN7  CN9      0.5     4       180.0 !cn8b -> cn9

!======== CN8 CN7 CN7 CN8B = C2'-C3'-C4'-C5'
! This term is well suited to modify the puckering surfaces, in 
! particular because it is present in THF5P 
CN8  CN7  CN7  CN8B     0.5     4       180.0 !del lowers 180 deg. 
CN7B CN7  CN7  CN8B     0.2     4       180.0 !del, RNA
!======== CN8B CN7 CN7 ON2 = C5'-C4'-C3'-O3' 
! These terms affect the c2endo/c3endo energy difference
! When O3' is ON2 (3'-5' phosphodiester linkage)
ON2  CN7  CN7  CN8B      0.2      4       0.0 !del
! the following term controls the location of the barrier at ~75 deg.
ON2  CN7  CN7  CN8B      0.8      3     180.0 !del,decreases P [100,250]
! When O3' is ON5 (patch 3TER) 
ON5  CN7  CN7  CN8B      0.2      4       0.0 !
ON5  CN7  CN7  CN8B      0.8      3     180.0 !
!======== ON6 CN7 CN7 ON2 = O4'-C4'-C3'-O3' 
! These terms contribute to delta
! These terms are present in THF3P and THFM3P but not in THF5P
! When O3' is ON2 (3'-5' phosphodiester linkage)
ON2  CN7  CN7  ON6       0.5     6        0.0 !del, good for amplitudes
ON2  CN7  CN7  ON6       0.3     5        0.0 !del, impact on amplitudes
ON2  CN7  CN7  ON6       0.6     4      180.0 !del, increases c2'endo
ON2  CN7  CN7  ON6       0.2     3        0.0 !
ON2  CN7  CN7  ON6B      0.4     6        0.0 !del, RNA, good for amplitudes
ON2  CN7  CN7  ON6B      0.0     5        0.0 !del, RNA, impact on amplitudes
ON2  CN7  CN7  ON6B      0.0     4      180.0 !del, RNA, increases c2'endo
ON2  CN7  CN7  ON6B      1.6     3        0.0 !del, RNA, increases C2'endo
! for ndph: make identical to ON2  CN7  CN7  ON6B
ON2  CN7B CN7B ON6B      0.4     6        0.0 !del, RNA, good for amplitudes
ON2  CN7B CN7B ON6B      0.0     5        0.0 !del, RNA, impact on amplitudes
ON2  CN7B CN7B ON6B      0.0     4      180.0 !del, RNA, increases c2'endo
ON2  CN7B CN7B ON6B      1.6     3        0.0 !del, RNA, increases C2'endo
! When O3' is ON5 (patch 3TER)
ON5  CN7  CN7  ON6       0.5     6        0.0 !  
ON5  CN7  CN7  ON6       0.3     5        0.0 !  
ON5  CN7  CN7  ON6       0.6     4      180.0 !  
ON5  CN7  CN7  ON6       0.2     3        0.0 ! 
ON5  CN7  CN7  ON6B      0.4     6        0.0 !RNA
ON5  CN7  CN7  ON6B      0.0     5        0.0 !RNA
ON5  CN7  CN7  ON6B      0.0     4      180.0 !RNA
ON5  CN7  CN7  ON6B      1.6     3        0.0 !RNA. increases c2'endo

!======== CN8B CN7 ON6 CN7B = C5'-C4'-O4'-C1' 
! This term can be used to adjust the c2'endo/c3'endo  
! energy difference in THF5P
CN7B ON6  CN7  CN8B      0.8     3         0.0 ! P [30,80] 
CN7B ON6B CN7  CN8B      2.0     3         0.0 ! To lower barrier in RNA
CN7B ON6B CN7  CN9       2.0     3         0.0 ! To lower barrier in RNA, 5MET
!======== ON2 CN7 CN8 CN7B = O3'-C3'-C2'-C1' 
! This term can be used to adjust the c2'endo/c3'endo
! When O3' is ON2 
ON2  CN7  CN8  CN7B      0.8     6         0.0 !  
ON2  CN7  CN8  CN7B      0.4     5         0.0 ! Moves the barrier right 
ON2  CN7  CN8  CN7B      2.0     3       180.0 !  
ON2  CN7  CN7B CN7B      0.6     6         0.0 ! RNA
ON2  CN7  CN7B CN7B      0.0     5         0.0 ! RNA c2/c3 endo in RNA 
ON2  CN7  CN7B CN7B      1.6     3       180.0 !
!When O3' is ON5 (patch 3TER)
ON5  CN7  CN8  CN7B      0.8     6         0.0 !
ON5  CN7  CN8  CN7B      0.4     5         0.0 !
ON5  CN7  CN8  CN7B      2.0     3       180.0 !
ON5  CN7  CN7B CN7B      0.6     6         0.0 ! RNA, c2/c3 endo
ON5  CN7  CN7B CN7B      0.0     5         0.0 ! RNA
ON5  CN7  CN7B CN7B      1.6     3       180.0 ! RNA
!======== ON2 CN7 CN8 HN8 = O3'-C3'-C2'-H 
ON2  CN7  CN8  HN8       0.195   3         0.0 ! 
ON5  CN7  CN8  HN8       0.195   3       180.0 !
ON2  CN7  CN7B HN7       0.195   3         0.0 ! RNA
ON5  CN7  CN7B HN7       0.195   3       180.0 ! RNA
!======== HN7 CN7 CN7 ON2 = H-C4'-C3'-O3' 
HN7  CN7  CN7  ON2       0.195   3         0.0
HN7  CN7  CN7  ON5       0.195   3         0.0
!======== CN7 CN7 ON2 P = C4'-C3'-O3'-P 
CN7  CN7  ON2  P2        0.6     5         0.0 !eps, adm, 2011 DNA update
CN7  CN7  ON2  P2        0.2     4         0.0 !eps, locat of 200 mimima, adm, 2011 DNA update
CN7  CN7  ON2  P2        0.0     3       180.0 !eps, barE beteen minima, adm, 2011 DNA update
CN7  CN7  ON2  P2        0.4     2         0.0 !eps, relE of 200 vs 275 min, adm, 2011 DNA update
CN7  CN7  ON2  P2        1.9     1       180.0 !eps, adm, 2011 DNA update
CN7  CN7  ON2  P         0.6     5         0.0 !eps, RNA
CN7  CN7  ON2  P         0.2     4         0.0 !eps, locat of 200 mimima, RNA
CN7  CN7  ON2  P         0.0     3       180.0 !eps, barE beteen minima, RNA
CN7  CN7  ON2  P         0.4     2         0.0 !eps, relE of 200 vs 275 min, RNA
CN7  CN7  ON2  P         1.9     1       180.0 !eps, RNA
!======== CN8 CN7 ON2 P = C2'-C3'-O3'-P 
! This term is involved in epsilon
CN8  CN7  ON2  P         2.5     1       180.0 ! 3-terminal phosphate
CN8  CN7  ON2  P2        1.9     1       180.0 ! adm, 2011 DNA update new param, eps
CN7B CN7  ON2  P         2.5     1       180.0 !eps, RNA 
CN7B CN7B ON2  P         2.5     1       180.0 !eps, NADPH and bkbmod
CN7  CN7B ON2  P         2.5     1       180.0 !eps, NADPH and bkbmod
! base on thfalloh
! the following differ significantly from the protein based
! alcohol parameters (based on ethanol, see above)
CN7  CN7  ON5  HN5       0.5     3         0.0
CN7  CN7  ON5  HN5       0.3     2       180.0
CN7  CN7  ON5  HN5        1.5     1        0.0
CN8  CN7  ON5  HN5       0.5     3         0.0
CN8  CN7  ON5  HN5       1.0     2       180.0
CN8  CN7  ON5  HN5       0.3     1         0.0
CN7B CN7  ON5  HN5       0.8     3         0.0 ! RNA
CN7B CN7  ON5  HN5       0.5     1         0.0 ! RNA
! Was simply transfered from HN7  CN7  ON2  P
! adm jr. should convert to alcohol term (see ribose etc)
HN7  CN7  ON5  HN5       0.0     3         0.0
HN7  CN7  CN8B HN8       0.195   3         0.0 !gam H-C4'-C5'-H
HN7  CN7  CN7  CN8B      0.195   3         0.0 !gam H-C3'-C4'-C5'
!@@@@@@ End of torsions involving exocyclic atoms:
!@@@@@@ Begining of torsions for endocyclic atoms only:
CN8  CN7B ON6  CN7       0.6     6       180.0 !C2'-C1'-O4'-C4'
CN8  CN7  CN7  ON6       1.0     4         0.0 ! adm, 2011 DNA update new param, C2'-C3'-C4'-O4'; lowers c3'endo
CN8  CN7  CN7  ON6       0.3     5       180.0 ! adm, 2011 DNA update new param, C2'-C3'-C4'-O4'; position of minima
CN8  CN7  CN7  ON6       0.3     6       180.0 ! adm, 2011 DNA update new param, C2'-C3'-C4'-O4'; position of minima
CN7B CN7B ON6B CN7       0.0     6         0.0 ! RNA, Lowers barrier
CN7B CN7  CN7  ON6B      0.0     3         0.0 ! RNA
!======== CN7 CN8 CN7B ON6 for nucleosides, transfered from =========
!======== CN7 CN8  CN8  ON6 from thfoh ==============================
CN7  CN8  CN7B ON6       0.6     6         0.0 ! C3'-C2'-C1'-O4', adjust barrier
CN7  CN7B CN7B ON6B      0.4     6         0.0 ! RNA
!======== C1'-C2'-C3'-C4' ========
CN7B CN8  CN7  CN7       0.4      6        0.0 ! good for amplitudes
CN7B CN7B CN7  CN7       0.0      6        0.0 ! RNA
!======== CN7 CN7 ON6 CN7B for nucleosides, transfered from ========
!======== CN7 CN7 ON6 CN8 from thfohch3 ============================
CN7  CN7  ON6  CN7B      0.6      6      180.0 ! C3'-C4'-O4'-C1'
CN7  CN7  ON6B CN7B      0.0      6      180.0 ! RNA
!======== Directly adjusted with TM3P
HN7  CN7  CN7  CN8       0.0      3        0.0 !puc,H-C3'-C4'-C5'
!======== HN7 CN7 CN7 ON6 = H-C2'-C3'-O4'
HN7  CN7  CN8  CN7B      0.195    3       0.0 !H-C3'-C2'-C1'
HN7  CN7B CN8  CN7       0.195    3       0.0 !H-C1'-C2'-C3'
HN7  CN7  CN7  ON6       0.195    3     180.0 ! useful
HN8  CN8  CN7B ON6       0.195    3       0.0 !H-C2'-C1'-O4'
HN7  CN7  CN7  HN7       0.195    3       0.0 !H-C4'-C3'-H
HN7  CN7B CN8  HN8       0.195    3       0.0 !H-C1'-C2'-H 
HN7  CN7  CN8  HN8       0.195    3       0.0 !H-C3'-C2'-H
HN8  CN8  CN7  CN7       0.195    3       0.0 ! useful *cccc*
HN7  CN7  ON6  CN7B      0.195    3       0.0 !H-C3'-C2'-C1'
HN7  CN7B ON6  CN7       0.000    3       0.0 !H-C1'-O4'-C4'
HN7  CN7  CN7  ON6B      0.195    3     180.0 ! RNA
HN9  CN9  CN7  ON6B      0.195    3     180.0 ! RNA, 5MET
HN8  CN8  CN7B ON6B      0.195    3       0.0 ! RNA
HN7  CN7B ON6B CN7       0.000    3       0.0 ! RNA
HN7  CN7  ON6B CN7B      0.195    3       0.0 ! RNA
HN7  CN7  CN7B CN7B      0.195    3       0.0 ! RNA, H-C3'-C2'-C1'
HN7  CN7B CN7B CN7       0.195    3       0.0 ! RNA, H-C1'-C2'-C3'
HN7  CN7B CN7B ON6B      0.195    3       0.0 ! RNA, H-C2'-C1'-O4'
!@@@@@@ End of torsions for endocyclic atoms only

!@@@@@@ Begining of torsions specifically defined for RNA @@@@@@
! N9-C1'-C2'-O2':
NN2  CN7B CN7B ON5       0.000    3       0.0 ! Adenine and cytosine
NN2B CN7B CN7B ON5       0.000    3       0.0 ! Guanine and uracil
ON5  CN7B CN7B HN7       0.000    3       0.0 ! 
HN7  CN7B CN7B HN7       0.000    3       0.0 ! 
CN7  CN7  CN7B ON5       0.000    3       0.0
ON6B CN7B CN7B ON5       0.000    3       0.0
ON5  CN7B CN7  ON2       0.000    3       0.0
! for ndph
ON5  CN7  CN7B ON2       0.000    3       0.0
ON5  CN7B CN7  ON5       0.000    3       0.0
HN7  CN7B ON5  HN5       0.000    3       0.0
!ejd, 2010 RNA update
HN5  ON5  CN7B CN7B      0.000    6     180.0 ! ejd, 2010 RNA update
HN5  ON5  CN7B CN7B      0.400    3       0.0 ! shifts min, ejd, 2010 RNA update
HN5  ON5  CN7B CN7B      0.400    2       0.0 ! ejd, 2010 RNA update
HN5  ON5  CN7B CN7B      0.800    1       0.0 ! height of right barrier and can shift min, ejd, 2010 RNA update
!to C3'
HN5  ON5  CN7B CN7       0.200    3       0.0 ! ejd, 2010 RNA update
HN5  ON5  CN7B CN7       0.000    2     180.0 ! ejd, 2010 RNA update
HN5  ON5  CN7B CN7       2.000    1       0.0 ! height of left side barrier, ejd, 2010 RNA update
!@@@@@@ End of torsions specifically defined for RNA @@@@@@

!Collection of parameters that were previously incorrectly categorized or labeled
CN7B ON6  CN7  CN9       0.0     3         0.0 ! added for sugar model compounds
HN7  CN7  CN7B ON5       0.195   3         0.0 ! for nadp/nadph (NOT!), adm jr.
HN7  CN7B CN7  CN7       0.195   3         0.0 ! for nadp/nadph (NOT!), adm jr.
HN7  CN7  CN7  CN7B      0.195   3         0.0 ! for nadp/nadph (NOT!), adm jr.
HN7  CN7  CN7B HN7       0.195   3         0.0 ! for nadp/nadph (NOT!), adm jr.

!Following lines added from par_all36_lipid.prm
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!
X    CTL1 OHL  X        0.14    3     0.00 ! glycerol
X    CTL2 OHL  X        0.14    3     0.00 ! glycerol
X    CTL3 OHL  X        0.14    3     0.00 ! glycerol
OCL  CCL  CTL1 NH3L     3.20    2   180.00 ! for POPS
OBL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
OBL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
OSL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
OSL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
OSLP CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
OSLP CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
OBL  CL   OSL  CTL1     0.965   1   180.00 ! methyl acetate
OBL  CL   OSL  CTL1     3.85    2   180.00 ! methyl acetate
OBL  CL   OSL  CTL2     0.965   1   180.00 ! methyl acetate
OBL  CL   OSL  CTL2     3.85    2   180.00 ! methyl acetate
OBL  CL   OSL  CTL3     0.965   1   180.00 ! methyl acetate
OBL  CL   OSL  CTL3     3.85    2   180.00 ! methyl acetate
X    CL   OSL  X        2.05    2   180.00 ! methyl acetate
X    CTL2 CL   X        0.05    6   180.00 ! methyl acetate
X    CTL3 CL   X        0.05    6   180.00 ! methyl acetate
X    CL   OHL  X        2.05    2   180.00 ! acetic acid
X    CTL1 CCL  X        0.05    6   180.00 ! for POPS
HAL2 CTL2 CL   OHL      0.00    6   180.00
HAL3 CTL3 CL   OHL      0.00    6   180.00
PL   OSLP CTL2 CTL1     0.407   2     0.00 ! Phos-gly, 8/05
PL   OSLP CTL2 CTL1     0.241   1   180.00 ! Phos-gly, 8/05
PL   OSLP CTL2 CTL2     0.407   2     0.00 ! Phos-gly, 8/05
PL   OSLP CTL2 CTL2     0.241   1   180.00 ! Phos-gly, 8/05
OSL  PL   OSL  CTL1     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSL  PL   OSL  CTL1     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSL  PL   OSL  CTL1     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL   OSLP CTL1     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL   OSLP CTL1     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL   OSLP CTL1     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL   OSLP CTL2     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL   OSLP CTL2     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL   OSLP CTL2     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
O2L  PL   OSLP CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
O2L  PL   OSL  CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL   OSLP CTL3     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL   OSLP CTL3     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL   OSLP CTL3     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
O2L  PL   OSLP CTL1     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr., PIP
O2L  PL   OSL  CTL1     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr., PIP
O2L  PL   OSLP CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
O2L  PL   OSL  CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
OHL  PL   OSL  CTL1     0.95    2     0.00 ! terminal phosphate, PIP
OHL  PL   OSL  CTL1     0.50    3     0.00 ! terminal phosphate, PIP
OHL  PL   OSL  CTL2     0.95    2     0.00 ! terminal phosphate
OHL  PL   OSL  CTL2     0.50    3     0.00 ! terminal phosphate
OHL  PL   OSL  CTL3     0.95    2     0.00 ! terminal phosphate
OHL  PL   OSL  CTL3     0.50    3     0.00 ! terminal phosphate
OHL  PL   OSLP CTL2     0.95    2     0.00 ! terminal phosphate
OHL  PL   OSLP CTL2     0.50    3     0.00 ! terminal phosphate
OHL  PL   OSLP CTL3     0.95    2     0.00 ! terminal phosphate
OHL  PL   OSLP CTL3     0.50    3     0.00 ! terminal phosphate
X    OHL  PL   X        0.30    3     0.00 ! terminal phosphate
X    CTL1 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
X    CTL2 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
X    CTL3 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
X    CTL1 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
X    CTL2 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
X    CTL3 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
CTL1 CTL2 CL   OSL     -0.15    1   180.00 ! methyl propionate, 12/92
CTL1 CTL2 CL   OSL      0.53    2   180.00 ! methyl propionate, 12/92
CTL2 CTL2 CL   OSL      0.000   6     0.00 ! glycerol & propl ester, 6/07
CTL2 CTL2 CL   OSL      0.030   3   180.00 ! glycerol & propl ester, 6/07
CTL2 CTL2 CL   OSL      0.432   2   180.00 ! glycerol & propl ester, 6/07
CTL2 CTL2 CL   OSL      0.332   1     0.00 ! glycerol & propl ester, 6/07
CTL3 CTL2 CL   OSL      0.000   6     0.00 ! glycerol & propl ester, 6/07
CTL3 CTL2 CL   OSL      0.030   3   180.00 ! glycerol & propl ester, 6/07
CTL3 CTL2 CL   OSL      0.432   2   180.00 ! glycerol & propl ester, 6/07
CTL3 CTL2 CL   OSL      0.332   1     0.00 ! glycerol & propl ester, 6/07
CTL3 CTL2 CTL2 CL       0.000   5   180.00 ! propyl ester, 6/07
CTL3 CTL2 CTL2 CL       0.317   3   180.00 ! propyl ester, 6/07
CTL3 CTL2 CTL2 CL       0.557   2     0.00 ! propyl ester, 6/07
CTL3 CTL2 CTL2 CL       0.753   1     0.00 ! propyl ester, 6/07
CTL2 CTL2 CTL2 CL       0.000   5   180.00 ! propyl ester, 6/07
CTL2 CTL2 CTL2 CL       0.317   3   180.00 ! propyl ester, 6/07
CTL2 CTL2 CTL2 CL       0.557   2     0.00 ! propyl ester, 6/07
CTL2 CTL2 CTL2 CL       0.753   1     0.00 ! propyl ester, 6/07
OSL  CTL2 CTL1 OSL     -0.429   4    60.00 ! glycerol, 8/08
OSL  CTL2 CTL1 OSL      0.614   3     0.00 ! glycerol, 8/08 
OSL  CTL2 CTL1 OSL     -0.115   2    60.00 ! glycerol, 8/08 
OSL  CTL2 CTL1 OSL      0.703   1   180.00 ! glycerol, 8/08 
OSLP CTL2 CTL1 OSL      0.000   4     0.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL1 OSL      0.607   3   180.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL1 OSL      0.254   2    60.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL1 OSL      2.016   1   180.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL2 OSL      0.000   4     0.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL2 OSL      0.607   3   180.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL2 OSL      0.254   2    60.00 ! Fit to QM, theta2, 07/08 jbk
OSLP CTL2 CTL2 OSL      2.016   1   180.00 ! Fit to QM, theta2, 07/08 jbk
CTL3 CTL1 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
CTL2 CTL1 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
CTL3 CTL2 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
CTL2 CTL2 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
CL   OSL  CTL1 CTL2     0.000   4     0.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL2     0.150   3   180.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL2     1.453   2   180.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL2     0.837   1   180.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL3     0.000   4     0.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL3     0.150   3   180.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL3     1.453   2   180.00 ! glycerol, beta1 6/07
CL   OSL  CTL1 CTL3     0.837   1   180.00 ! glycerol, beta1 6/07
CL   OSL  CTL2 CTL1     0.267   3   180.00 ! glycerol, gamma1 6/07 
CL   OSL  CTL2 CTL1     0.173   2     0.00 ! glycerol, gamma1 6/07 
CL   OSL  CTL2 CTL1     0.781   1   180.00 ! glycerol, gamma1 6/07
X    CTL2 NTL  X        0.26    3     0.00 ! tetramethylammonium
X    CTL5 NTL  X        0.23    3     0.00 ! tetramethylammonium
X    CTL1 NH3L X        0.10    3     0.00 ! for POPS
X    CTL2 NH3L X        0.10    3     0.00 ! ethanolamine
NH3L CTL2 CTL2 OHL      0.7     1   180.00 ! ethanolamine
NH3L CTL2 CTL2 OSLP     0.7     1   180.00 ! ethanolamine
NTL  CTL2 CTL2 OHL      4.3     1   180.00 ! choline, 12/92
NTL  CTL2 CTL2 OHL     -0.4     3   180.00 ! choline, 12/92
NTL  CTL2 CTL2 OSLP     3.3     1   180.00 ! choline, 12/92
NTL  CTL2 CTL2 OSLP    -0.4     3   180.00 ! choline, 12/92
X    CTL1 CTL1 X        0.200   3     0.00 ! alkane, 3/92
X    CTL1 CTL2 X        0.200   3     0.00 ! alkane, 3/92
X    CTL1 CTL3 X        0.200   3     0.00 ! alkane, 3/92
X    CTL2 CTL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
X    CTL2 CTL3 X        0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
X    CTL3 CTL3 X        0.1525  3     0.00 ! alkane, 4/98, yin and mackerell
!alkane CCCC dihedrals based on pentane, heptane and hexane vdz/vqz/ccsd(t) QM data
CTL3 CTL2 CTL2 CTL3     0.060   2     0.00 ! alkane, 7/08, jbk
CTL3 CTL2 CTL2 CTL3     0.035   5     0.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL3     0.162   2     0.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL3     0.047   3   180.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL3     0.105   4     0.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL3     0.177   5     0.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL2     0.101   2     0.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL2     0.142   3   180.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL2     0.074   4     0.00 ! alkane, 7/08, jbk
CTL2 CTL2 CTL2 CTL2     0.097   5     0.00 ! alkane, 7/08, jbk
HAL3 CTL3 OSL  SL       0.00    3     0.00 ! methylsulfate
CTL2 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
CTL3 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
HEL1 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
CTL3 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
X    CEL1 CEL1 X        0.4500  1   180.00 ! 2-butene, adm jr., 4/04
X    CEL1 CEL1 X        8.5000  2   180.00 !
X    CEL2 CEL2 X        4.9000  2   180.00 ! ethene, yin,adm jr., 12/95
CTL2 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
CTL3 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
HEL1 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
!alkene update, 2004,2009
CEL1 CEL1 CTL2 HAL2     0.3000  3   180.00 !2-butene, adm jr., 4/04
CEL1 CEL1 CTL3 HAL3     0.3000  3   180.00 !2-butene, adm jr., 4/04
!CEL1 CEL1 CTL2 CTL3     0.9000  1   180.00 !2-pentene and 3-heptene
!CEL1 CEL1 CTL2 CTL3     0.2000  2   180.00 !2-pentene and 3-heptene
CEL1 CEL1 CTL2 CTL3     0.9100  1    180.0 !2-hexene, adm jr., 11/09, end fix jbk
CEL1 CEL1 CTL2 CTL3     0.1800  2    180.0 !2-hexene, adm jr., 11/09
CEL1 CEL1 CTL2 CTL3     0.1700  3    180.0 !2-hexene, adm jr., 11/09
CEL1 CEL1 CTL2 CTL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09
CEL1 CEL1 CTL2 CTL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09
CEL1 CEL1 CTL2 CTL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09
CEL1 CTL2 CTL2 CL       0.1400  1    180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
CEL1 CTL2 CTL2 CL       0.1700  2      0.0 !2-hexene, adm jr., 11/09, add jbk for DHA
CEL1 CTL2 CTL2 CL       0.0500  3    180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
CEL1 CTL2 CTL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09
CEL1 CTL2 CTL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09
CEL1 CTL2 CTL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09
CEL1 CTL2 CTL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09
CEL1 CTL2 CTL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09
CEL1 CTL2 CTL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09
CEL2 CEL1 CTL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CTL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CTL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CTL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CTL2 HAL2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
CEL2 CEL1 CTL3 HAL3     0.0500  3   180.00 ! propene, yin,adm jr., 12/95
HEL1 CEL1 CTL2 CTL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
HEL1 CEL1 CTL2 CTL3     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
HEL1 CEL1 CTL2 HAL2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
HEL1 CEL1 CTL3 HAL3     0.0000  3     0.00 ! butene, adm jr., 2/00 update
! 1,4-dipentene, adm jr., 2/00
CEL2 CEL1 CTL2 CEL1     1.200   1   180.00 !1,4-dipentene
CEL2 CEL1 CTL2 CEL1     0.400   2   180.00 !1,4-dipentene
CEL2 CEL1 CTL2 CEL1     1.300   3   180.00 !1,4-dipentene
CEL1 CTL2 CEL1 HEL1     0.000   2     0.00 !1,4-dipentene
CEL1 CTL2 CEL1 HEL1     0.000   3     0.00 !1,4-dipentene
! 2,5-diheptene, jbk., 9/2010
! for CIS double bonds in polyunsaturated lipids (default)
CEL1 CEL1 CTL2 CEL1     0.850   1   180.00 !2,5-diheptane
CEL1 CEL1 CTL2 CEL1     0.300   2   180.00 !2,5-diheptane
CEL1 CEL1 CTL2 CEL1     0.260   3     0.00 !2,5-diheptane
CEL1 CEL1 CTL2 CEL1     0.096   4     0.00 !2,5-diheptane
! for TRANS double bonds in polyunsaturated lipids
! uncomment following 4 lines and comment previous 4 lines to use
!CEL1 CEL1 CTL2 CEL1     1.200   1   180.00 !2,5-diheptane
!CEL1 CEL1 CTL2 CEL1     0.200   2   180.00 !2,5-diheptane
!CEL1 CEL1 CTL2 CEL1     1.200   3   180.00 !2,5-diheptane
!CEL1 CEL1 CTL2 CEL1     0.100   4   180.00 !2,5-diheptane

!
!Following lines added from par_all36_carb.prm
! aldose, ketose, new!!!! adm, 11/08

! ketose, for D-psicose
CC312   CC312   CC312   CC2O3    0.02  1  180.0 ! erh ketone, n=6 polyol
CC312   CC312   CC312   CC2O3    0.06  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC312   CC2O3    2.47  3    0.0 ! " C2-C3-C4-C5
CC312   CC312   CC2O3   CC322    0.02  1  180.0 ! erh ketone, n=6 polyol
CC312   CC312   CC2O3   CC322    0.06  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC2O3   CC322    2.47  3    0.0 ! " C2-C3-C4-C5
CC2O3   CC312   CC312   OC311    2.62  1  180.0 ! erh ketone, fit psicose
CC2O3   CC312   CC312   OC311    0.28  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC2O3   CC312   CC312   OC311    2.28  3    0.0 ! " C2-C3-C4-O4
CC312   CC312   CC2O3   OC2D3    2.06  1    0.0 ! erh ketone, fit psicose
CC312   CC312   CC2O3   OC2D3    0.13  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC2O3   OC2D3    2.87  3    0.0 ! " C4-C3-C2-O2
CC312   CC2O3   CC322   OC311    2.94  1    0.0 ! erh ketone, fit psicose
CC312   CC2O3   CC322   OC311    1.48  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC2O3   CC322   OC311    0.50  3  180.0 ! " C3-C2-C1-O1
CC322   CC2O3   CC322   OC311    1.03  1    0.0 ! erh ketone, fit psicose
CC322   CC2O3   CC322   OC311    2.44  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC322   CC2O3   CC322   OC311    1.24  3  180.0 ! " C1-C2-C3-O3
CC322   CC2O3   CC312   OC311    1.03  1    0.0 ! erh ketone, fit psicose
CC322   CC2O3   CC312   OC311    2.44  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC322   CC2O3   CC312   OC311    1.24  3  180.0 ! " C1-C2-C3-O3
OC2D3   CC2O3   CC312   OC311    2.09  1    0.0 ! erh ketone, fit psicose
OC2D3   CC2O3   CC312   OC311    0.17  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
OC2D3   CC2O3   CC312   OC311    2.15  3  180.0 ! " O2-C2-C3-O3
OC2D3   CC2O3   CC322   OC311    2.80  1    0.0 ! erh ketone, fit psicose
OC2D3   CC2O3   CC322   OC311    0.75  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
OC2D3   CC2O3   CC322   OC311    0.32  3  180.0 ! " O2-C2-C1-O1
CC331   CC2O3   CC331   HCA3     0.10  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
CC2O3   CC312   CC312   HCA1     0.10  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
CC322   CC2O3   CC312   HCA1     0.10  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
CC312   CC2O3   CC322   HCA2     0.10  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
CC322   CC2O3   CC322   HCA2     0.10  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
OC2D3   CC2O3   CC331   HCA3     0.00  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
OC2D3   CC2O3   CC322   HCA2     0.00  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
OC2D3   CC2O3   CC312   HCA1     0.00  3    0.0 ! erh ketone RIMP2/cc-pVTZ//MP2/6-31G(d)
CC2O3   CC312   OC311   HCP1     0.35  1    0.0 ! erh ketone, n=6 polyol
CC2O3   CC312   OC311   HCP1     0.37  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC2O3   CC312   OC311   HCP1     0.19  3  180.0 ! " C-C-O-H
CC2O3   CC322   OC311   HCP1     0.35  1    0.0 ! erh ketone, n=6 polyol
CC2O3   CC322   OC311   HCP1     0.37  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC2O3   CC322   OC311   HCP1     0.19  3  180.0 ! " C-C-O-H

! aldehyde, for allose
CC312   CC312   CC312   CC2O4    0.02  1  180.0 ! erh aldehyde, n=6 polyol
CC312   CC312   CC312   CC2O4    0.06  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC312   CC2O4    2.47  3    0.0 ! " C2-C3-C4-C5
CC312   CC312   CC2O4   OC2D4    0.17  1  180.0 ! erh aldehyde, fit allose
CC312   CC312   CC2O4   OC2D4    0.26  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC2O4   OC2D4    1.04  3  180.0 ! " C3-C2-C1-O1
CC2O4   CC312   CC312   OC311    1.15  1    0.0 ! erh aldehyde, fit allose
CC2O4   CC312   CC312   OC311    3.00  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC2O4   CC312   CC312   OC311    2.39  3  180.0 ! " C1-C2-C3-O3
OC2D4   CC2O4   CC312   OC311    0.56  1  180.0 ! erh aldehyde, fit allose
OC2D4   CC2O4   CC312   OC311    1.60  2  180.0 ! " RIMP2/cc-pVTZ//MP2/631gd
OC2D4   CC2O4   CC312   OC311    0.93  3    0.0 ! " O1-C1-C2-O2
HCP1    OC311   CC312   CC2O4    0.35  1    0.0 ! erh aldehyde, n=6 polyol
HCP1    OC311   CC312   CC2O4    0.37  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
HCP1    OC311   CC312   CC2O4    0.19  3  180.0 ! " C-C-O-H
HCR1    CC2O4   CC331   HCA3     0.00  3  180.0 ! acetaldehyde, adm
OC2D4   CC2O4   CC331   HCA3     0.20  3  180.0 ! acetaldehyde, adm
CC312   CC312   CC2O4   HCR1     0.00  6  180.0 ! aldehdye par22 X CT1 CD  X
CC2O4   CC312   CC312   HCA1     0.20  3    0.0 ! aldehyde par22 X CT1 CT1 X
OC2D4   CC2O4   CC312   HCA1     0.00  6  180.0 ! aldehdye par22 X CT1 CD  X
OC311   CC312   CC2O4   HCR1     0.00  6  180.0 ! aldehdye par22 X CT1 CD  X

! monosaccharide CCCC
!  C4-C3-C2-C1(anomeric)
CC3161  CC3161  CC3161  CC3162   0.19  3  180.0 ! og/sng cyclohexane
CC3161  CC3161  CC3261  CC3062   0.19  3  180.0 ! og/sng cyclohexane
!  C2-C3-C4-C5
CC3161  CC3161  CC3161  CC3163   0.19  3  180.0 ! og/sng cyclohexane
CC3161  CC3161  CC3161  CC3263   0.19  3  180.0 ! og/sng cyclohexane
CC3261  CC3161  CC3161  CC3163   0.19  3  180.0 ! og/sng cyclohexane
!  C3-C4-C5-C6
CC3161  CC3161  CC3163  CC321    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3163  CC331    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3163  CC2O2    0.20  3    0.0 ! par27 X CTL1 CTL1 X
! other
CC3161  CC3261  CC3062  CC2O2    0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC3163  CC312   CC312   CC322    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3163  CC312    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3163  CC312   CC312    0.20  3    0.0 ! par27 X CTL1 CTL1 X
! polyol
CC312   CC312   CC312   CC322    0.02  1  180.0 ! erh n=6 polyol
CC312   CC312   CC312   CC322    0.06  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC312   CC322    2.47  3    0.0 ! " C2-C3-C4-C5
CC322   CC312   CC312   CC322    0.02  1  180.0 ! erh glycerol, n=6 polyol
CC322   CC312   CC312   CC322    0.06  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC322   CC312   CC312   CC322    2.47  3    0.0 ! " C2-C3-C4-C5
CC312   CC312   CC312   CC312    0.02  1  180.0 ! erh n=6 polyol
CC312   CC312   CC312   CC312    0.06  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC312   CC312    2.47  3    0.0 ! " C2-C3-C4-C5
CC3161  CC3161  CC3161  CC3161   2.31  3  180.0 ! erh fit inositol RIMP2/cc-pVTZ//MP2/631gd C1-C2-C3-C4
! model compound  CCCC
CC311C  CC321C  CC321C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC321C  CC311C  CC321C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC321C  CC321C  CC321C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC321D  CC321C  CC311C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC321D  CC321C  CC321C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC321D  CC321C  CC321C  CC311C   0.19  3  180.0 ! og/sng cyclohexane
CC321D  CC311C  CC321C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC311D  CC321C  CC321C  CC321C   0.19  3  180.0 ! og/sng cyclohexane
CC3162  CC3163  CC3161  CC3161   0.19  3  180.0 ! og/sng cyclohexane
CC321   CC311C  CC321C  CC321C   0.20  3    0.0 ! par27 X CTL1 CTL2 X og preserve ring def energy

! monosaccharide CCCO
!  C3-C2-C1(anomeric)-O5
CC3161  CC3161  CC3162  OC3C61   0.31  3  180.0 ! og/sng thp
CC3161  CC3261  CC3062  OC3C61   0.31  3  180.0 ! og/sng thp
!  C3-C4-C5-O5
CC3161  CC3161  CC3163  OC3C61   0.31  3  180.0 ! og/sng thp
CC3161  CC3161  CC3263  OC3C61   0.31  3  180.0 ! og/sng thp
!  C-C-C-O(H)
CC3161  CC3161  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3162  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3163  CC312   OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3163  CC321   OC311    0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC3161  CC3261  CC3062  OC311    0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC3162  CC3161  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3062  CC3261  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC3163  CC3161  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3163  CC312   CC312   OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3263  CC3161  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC321   CC3163  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC331   CC3163  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC331   CC3163  CC3161  OC301    0.20  3    0.0 ! CC331   CC3163  CC3161  OC311, pram 
CC2O2   CC3163  CC3161  OC311    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC2O2   CC3163  CC3161  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
!  C-C-C-O(C)
CC321   CC3163  CC3161  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3161  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3162  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3161  CC3161  CC3162  OC302    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3162  CC3161  CC3161  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3163  CC3161  CC3161  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC312   CC312   CC3163  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC321   CC321   CC321   OC301    0.19  3    0.0 ! par27 X CTL2 CTL2 X

! polyols
CC322   CC312   CC312   OC311    0.35  1    0.0 ! erh n=6 polyol
CC322   CC312   CC312   OC311    0.69  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC322   CC312   CC312   OC311    2.79  3  180.0 ! " C1-C2-C3-O3
CC312   CC312   CC322   OC311    0.35  1    0.0 ! erh n=6 polyol
CC312   CC312   CC322   OC311    0.69  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC322   OC311    2.79  3  180.0 ! " C3-C2-C1-O1
CC312   CC312   CC312   OC311    0.35  1    0.0 ! erh n=6 polyol
CC312   CC312   CC312   OC311    0.69  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   CC312   OC311    2.79  3  180.0 ! " C4-C3-C2-O2
CC322   CC312   CC322   OC311    0.35  1    0.0 ! erh glycerol, n=6 polyol
CC322   CC312   CC322   OC311    0.69  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC322   CC312   CC322   OC311    2.79  3  180.0 ! " C1-C2-C3-O3
!  C4-C5-C6-O6 in aglca, bglca, aidoa, bidoa and C3-C2-C1-O1 in ne5ac
CC3161  CC3163  CC2O2   OC2D2    0.05  6 180.00 ! par22 X CT1 CC X
OC2D2   CC2O2   CC311   CC331    0.05  6 180.00 ! par22 X CT1 CC X
OC2D2   CC2O2   CC301   CC331    0.05  6 180.00 ! par22 X CT1 CC X
OC2D2   CC2O2   CC3062  CC3261   0.05  6 180.00 ! par22 X CT1 CC X
! model compound CCCO
CC321C  CC321C  CC321C  OC3C61   0.31  3  180.0 ! og/sng thp
CC321C  CC321C  CC311C  OC3C61   0.31  3  180.0 ! og/sng thp
CC321C  CC311C  CC321C  OC3C61   0.31  3  180.0 ! og/sng thp
CC321C  CC321C  CC321D  OC3C61   0.31  3  180.0 ! og/sng thp
CC321C  CC311C  CC321D  OC3C61   0.31  3  180.0 ! og/sng thp
CC321C  CC321C  CC311D  OC3C61   0.31  3  180.0 ! og/sng thp
CC311C  CC321C  CC321C  OC3C61   0.31  3  180.0 ! og/sng thp
CC311C  CC321C  CC321D  OC3C61   0.31  3  180.0 ! og/sng thp
OC301   CC311C  CC321C  CC321C   0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC311C  CC321C  CC321D   0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC311D  CC321C  CC321C   0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC302   CC311D  CC321C  CC321C   0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC2D2   CC2O2   CC321   CC331    0.05  6  180.0 ! par22 X CT2  CC   X
CC321C  CC311C  CC321   OC301    1.10  1  180.0 ! og compounds 11 and 12
CC321C  CC311C  CC321   OC301    0.07  2  180.0 ! "  MCSA fit
CC321C  CC311C  CC321   OC301    0.15  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

!CC3161  CC3163  CC321   OC301    1.10  1  180.0 ! og compounds 11 and 12
!CC3161  CC3163  CC321   OC301    0.07  2  180.0 ! "  MCSA fit
!CC3161  CC3163  CC321   OC301    0.15  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3163  CC321   OC301    0.50  1  180.0 ! dpatel, modified
CC3161  CC3163  CC321   OC301    0.37  2  180.0 ! LS fit
CC3161  CC3163  CC321   OC301    0.15  3    0.0 !

! monosaccharide CCCN
NC2D1   CC3161  CC3161  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL1 X
NC2D1   CC3161  CC3161  CC3261   0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC312   CC3163  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X

! monosaccharide CCOC
!  C2-C1-O5-C5
CC3161  CC3162  OC3C61  CC3163   0.20  3    0.0 ! og/sng thp
CC3161  CC3162  OC3C61  CC3263   0.20  3    0.0 ! og/sng thp
!  C4-C5-O5-C1
CC3161  CC3163  OC3C61  CC3162   0.20  3    0.0 ! og/sng thp
CC3161  CC3163  OC3C61  CC3062   0.20  3    0.0 ! og/sng thp
CC3161  CC3263  OC3C61  CC3162   0.20  3    0.0 ! og/sng thp
!  C6-C5-O5-C1(anomeric)
CC321   CC3163  OC3C61  CC3162   0.20  3    0.0 ! og/sng thp
CC312   CC3163  OC3C61  CC3062   0.20  3    0.0 ! og/sng thp
CC331   CC3163  OC3C61  CC3162   0.20  3    0.0 ! og/sng thp
CC2O2   CC3163  OC3C61  CC3162   0.20  3    0.0 ! og/sng thp
CC2O2   CC3062  OC3C61  CC3163   0.20  3    0.0 ! og/sng thp
!  other
CC331   OC301   CC311   CC331    0.40  1    0.0 ! par35
CC331   OC301   CC311   CC331    0.49  3    0.0 !  " CC33A CC32A OC30A CC33A
CC331   OC301   CC301   CC331    0.40  1    0.0 ! par35
CC331   OC301   CC301   CC331    0.49  3    0.0 !  " CC33A CC32A OC30A CC33A
CC3162  OC301   CC321   CC321    0.40  1    0.0 ! par35
CC3162  OC301   CC321   CC321    0.49  3    0.0 !  " CC33A CC32A OC30A CC32A
CC2O2   CC301   OC301   CC331    0.20  3    0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C
CC2O2   CC311   OC301   CC331    0.20  3    0.0 ! og/sng thp CC321C CC321C OC3C61 CC321C
CC3261  CC3062  OC3C61  CC3163   0.20  3    0.0 ! og/sng thp
! model compound CCOC
CC311C  CC321C  OC3C61  CC321D   0.20  3    0.0 ! og/sng thp
CC321C  CC321C  OC3C61  CC321C   0.20  3    0.0 ! og/sng thp
CC321C  CC321C  OC3C61  CC321D   0.20  3    0.0 ! og/sng thp
CC321C  CC321D  OC3C61  CC311C   0.20  3    0.0 ! og/sng thp
CC321C  CC321C  OC3C61  CC311D   0.20  3    0.0 ! og/sng thp
CC321C  CC321D  OC3C61  CC321C   0.20  3    0.0 ! og/sng thp
CC311C  CC321D  OC3C61  CC321C   0.20  3    0.0 ! og/sng thp
CC321C  CC311C  OC3C61  CC321D   0.20  3    0.0 ! og/sng thp
CC321C  CC311D  OC3C61  CC321C   0.20  3    0.0 ! og/sng thp
CC321C  CC311D  OC301   CC331    0.22  1    0.0 ! og OMeTHP compounds 2 and 3
CC321C  CC311D  OC301   CC331    0.28  2  180.0 ! "  MCSA fit
CC321C  CC311D  OC301   CC331    0.89  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3162  OC301   CC331    0.22  1    0.0 ! og OMeTHP compounds 2 and 3
CC3161  CC3162  OC301   CC331    0.28  2  180.0 ! "  MCSA fit
CC3161  CC3162  OC301   CC331    0.89  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3162  OC301   CC321    0.22  1    0.0 ! og OMeTHP compounds 2 and 3
CC3161  CC3162  OC301   CC321    0.28  2  180.0 ! "  MCSA fit
CC3161  CC3162  OC301   CC321    0.89  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
        
CC321C  CC311D  OC302   CC311D   0.73  1    0.0 ! og THP-1-O-1-THP
CC321C  CC311D  OC302   CC311D   0.61  2  180.0 ! "  MCSA fit
CC321C  CC311D  OC302   CC311D   0.00  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3162  OC302   CC3162   0.73  1    0.0 ! og THP-1-O-1-THP
CC3161  CC3162  OC302   CC3162   0.61  2  180.0 ! "  MCSA fit
CC3161  CC3162  OC302   CC3162   0.00  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
        
CC321C  CC311D  OC301   CC311C   0.41  1  180.0 ! og THP-1-O-2-CYHX
CC321C  CC311D  OC301   CC311C   0.66  2  180.0 ! "  MCSA fit
CC321C  CC311D  OC301   CC311C   1.60  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3162  OC301   CC3161   0.41  1  180.0 ! og THP-1-O-2-CYHX
CC3161  CC3162  OC301   CC3161   0.66  2  180.0 ! "  MCSA fit
CC3161  CC3162  OC301   CC3161   1.60  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
        
CC321D  CC311C  OC301   CC311D   0.13  1  180.0 ! og THP-1-O-2-CYHX
CC321D  CC311C  OC301   CC311D   0.25  2  180.0 ! "  MCSA fit
CC321D  CC311C  OC301   CC311D   0.06  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3162  CC3161  OC301   CC3162   0.13  1  180.0 ! og THP-1-O-2-CYHX
CC3162  CC3161  OC301   CC3162   0.25  2  180.0 ! "  MCSA fit
CC3162  CC3161  OC301   CC3162   0.06  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC321C  CC311C  OC301   CC311D   0.13  1  180.0 ! og THP-1-O-2-CYHX
CC321C  CC311C  OC301   CC311D   0.25  2  180.0 ! "  MCSA fit
CC321C  CC311C  OC301   CC311D   0.06  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3161  OC301   CC3162   0.13  1  180.0 ! og THP-1-O-2-CYHX
CC3161  CC3161  OC301   CC3162   0.25  2  180.0 ! "  MCSA fit
CC3161  CC3161  OC301   CC3162   0.06  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3163  CC3161  OC301   CC3162   0.13  1  180.0 ! og THP-1-O-2-CYHX
CC3163  CC3161  OC301   CC3162   0.25  2  180.0 ! "  MCSA fit
CC3163  CC3161  OC301   CC3162   0.06  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
        
CC321D  OC3C61  CC311C  CC321    0.284 3    0.0 ! from CC321C OC3C61 CC311D HCA1
        
CC311C  CC321   OC301   CC331    0.64  1  180.0 ! og compounds 11 and 12
CC311C  CC321   OC301   CC331    0.03  2  180.0 ! "  MCSA fit
CC311C  CC321   OC301   CC331    0.61  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3163  CC321   OC301   CC3162   0.64  1  180.0 ! og compounds 11 and 12
CC3163  CC321   OC301   CC3162   0.03  2  180.0 ! "  MCSA fit
CC3163  CC321   OC301   CC3162   0.61  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*


! monosaccharide OCCO
!  (H)O-C-C-O(H)
OC311   CC3161  CC3161  OC311    2.65  1  180.0 ! og ethylene glycol combo
OC311   CC3161  CC3161  OC311    0.00  2    0.0 ! "
OC311   CC3161  CC3161  OC311    0.13  3  180.0 ! "
!  (H)O-C(anomeric)-C-O(H)
OC311   CC3162  CC3161  OC311    2.65  1  180.0 ! og ethylene glycol combo
OC311   CC3162  CC3161  OC311    0.00  2    0.0 ! "
OC311   CC3162  CC3161  OC311    0.13  3  180.0 ! "
!  (C)O-C(anomeric)-C-O(H)
OC301   CC3162  CC3161  OC311    2.65  1  180.0 ! og ethylene glycol combo
OC301   CC3162  CC3161  OC311    0.00  2    0.0 ! "
OC301   CC3162  CC3161  OC311    0.13  3  180.0 ! "
OC302   CC3162  CC3161  OC311    2.65  1  180.0 ! og ethylene glycol combo
OC302   CC3162  CC3161  OC311    0.00  2    0.0 ! "
OC302   CC3162  CC3161  OC311    0.13  3  180.0 ! "
!  (C)O-C-C-O(H)
OC301   CC3161  CC3161  OC311    2.65  1  180.0 ! og ethylene glycol combo
OC301   CC3161  CC3161  OC311    0.00  2    0.0 ! "
OC301   CC3161  CC3161  OC311    0.13  3  180.0 ! "
OC301   CC3161  CC3162  OC311    2.65  1  180.0 ! og ethylene glycol combo
OC301   CC3161  CC3162  OC311    0.00  2    0.0 ! "
OC301   CC3161  CC3162  OC311    0.13  3  180.0 ! "
!  (C)O-C-C-O(C)
OC301   CC3161  CC3162  OC301    0.59  1  180.0 ! par35 OC30A CC32A CC32A OC30A
OC301   CC3161  CC3162  OC301    1.16  2    0.0 ! " og/rmv RESMOR and FABYOW10
! polyol OCCO
!  (H)O-C-C-O(H)
OC311   CC312   CC322   OC311    1.34  1  180.0 ! erh n=6 polyol
OC311   CC312   CC322   OC311    1.19  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
OC311   CC312   CC322   OC311    2.58  3    0.0 ! " O2-C2-C1-O1
OC311   CC312   CC312   OC311    1.34  1  180.0 ! erh n=6 polyol
OC311   CC312   CC312   OC311    1.19  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
OC311   CC312   CC312   OC311    2.58  3    0.0 ! " O2-C2-C3-O3
! other
OC301   CC3161  CC3162  OC3C61   2.75  1  180.0 ! from
OC301   CC3161  CC3162  OC3C61   0.26  2  180.0 ! " OC311 CC3161 CC3162 OC3C61
OC301   CC3161  CC3162  OC3C61   0.10  3    0.0 ! "
OC301   CC3161  CC3163  OC3C61   1.36  1  180.0 ! from
OC301   CC3161  CC3163  OC3C61   0.16  2    0.0 ! " OC311 CC3161 CC3163 OC3C61
OC301   CC3161  CC3163  OC3C61   1.01  3    0.0 ! "
OC2D2   CC2O2   CC311   OC301    0.64  2  180.0 ! og amop mp2/ccpvtz
OC301   CC301   CC2O2   OC2D2    0.64  2  180.0 ! og amop mp2/ccpvtz
OC3C61  CC3163  CC2O2   OC2D2    0.64  2  180.0 ! og amop mp2/ccpvtz
OC3C61  CC3062  CC2O2   OC2D2    0.64  2  180.0 ! from OC301 CC301 CC2O2 OC2D2
OC311   CC301   CC2O2   OC2D2    1.11  2  180.0 ! og amol mp2/ccpvtz
OC311   CC3062  CC2O2   OC2D2    1.11  2  180.0 ! from OC311 CC301 CC2O2 OC2D2
! model compound OCCO
OC311M  CC321   CC321   OC311M   0.33  1    0.0 ! og ethylene glycol combo_star
OC311M  CC321   CC321   OC311M   2.17  2    0.0 ! "  *** ONLY for RESI EGLY ***
OC311M  CC321   CC321   OC311M   0.45  3    0.0 ! "  use "combo" for all else
OC301   CC311C  CC321C  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC311C  CC321D  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC321   CC311C  OC3C61   1.93  1  180.0 ! og compounds 11 and 12
OC301   CC321   CC311C  OC3C61   0.43  2    0.0 ! "  MCSA fit
OC301   CC321   CC311C  OC3C61   0.12  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

OC301   CC321   CC3163  OC3C61   1.4906  1   180.00 !dpatel modified by LS fitting
OC301   CC321   CC3163  OC3C61   0.3759  2     0.00 !    "
OC301   CC321   CC3163  OC3C61   0.5916  3     0.00 !    "


! monosaccharide HOCH
HCP1    OC311   CC3161  HCA1     0.18  3    0.0 ! og methanol
HCP1    OC311   CC3162  HCA1     0.18  3    0.0 ! og methanol
HCP1    OC311   CC321   HCA2     0.18  3    0.0 ! og methanol
! polyols HOCH
HCP1    OC311   CC322   HCA2     0.18  3    0.0 ! og methanol
HCP1    OC311   CC312   HCA1     0.18  3    0.0 ! og methanol
! model compound HCOH
HCA3    CC331   OC311M  HCP1     0.18  3    0.0 ! og methanol
HCA2    CC321   OC311M  HCP1     0.18  3    0.0 ! og methanol
HCA2    CC321   OC311M  HCP1M    0.18  3    0.0 ! og methanol for egly
HCA1    CC311   OC311M  HCP1     0.18  3    0.0 ! og methanol

! monosaccharide HCCO
HCA1    CC3161  CC3161  OC311    0.14  3    0.0 ! og ethanol
HCA1    CC3161  CC3162  OC311    0.14  3    0.0 ! og ethanol
HCA2    CC3261  CC3161  OC311    0.14  3    0.0 ! og ethanol
HCA2    CC3261  CC3062  OC311    0.14  3    0.0 ! og ethanol
HCA1    CC3162  CC3161  OC311    0.14  3    0.0 ! og ethanol
HCA1    CC3163  CC3161  OC311    0.14  3    0.0 ! og ethanol
HCA1    CC3163  CC321   OC311    0.14  3    0.0 ! og ethanol
HCA1    CC3163  CC312   OC311    0.14  3    0.0 ! og ethanol
HCA2    CC3263  CC3161  OC311    0.14  3    0.0 ! og ethanol
HCA3    CC331   CC301   OC311    0.14  3    0.0 ! og ethanol
HCA1    CC3161  CC3163  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3263  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC3161  CC3162  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA2    CC3261  CC3062  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC3161  CC3162  OC301    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3162  OC302    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC312   CC3163  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA2    CC321   CC3163  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA3    CC331   CC3163  OC3C61   0.20  3    0.0 ! par27 X CTL1 CTL3 X
HCA3    CC331   CC311   OC301    0.20  3    0.0 ! par27 X CTL1 CTL3 X
HCA3    CC331   CC301   OC301    0.20  3    0.0 ! par27 X CTL1 CTL3 X
HCA2    CC321   CC321   OC301    0.19  3    0.0 ! par27 X CTL2 CTL2 X
HCA1    CC311   CC2O2   OC2D2    0.05  6  180.0 ! par22 X CT1  CC   X
HCA1    CC3163  CC2O2   OC2D2    0.05  6  180.0 ! par22 X CT1  CC   X
HCA3    CC331   CC2O1   OC2D1    0.00  3  180.0 ! par22 O C    CT3  HA

! polyols
HCA2    CC322   CC312   OC311    0.14  3    0.0 ! og ethanol
HCA1    CC312   CC322   OC311    0.14  3    0.0 ! og ethanol
HCA1    CC312   CC312   OC311    0.14  3    0.0 ! og ethanol
! model compound HCCO
OC311M  CC321   CC331   HCA3     0.14  3    0.0 ! og ethanol
OC311M  CC311   CC331   HCA3     0.14  3    0.0 ! og ethanol
OC311M  CC321   CC321   HCA2     0.14  3    0.0 ! og ethanol
OC3C61  CC321C  CC321C  HCA2     0.16  3    0.0 ! thp H-Cring-Cring-O
OC3C61  CC321D  CC321C  HCA2     0.16  3    0.0 ! thp H-Cring-Cring-O
OC3C61  CC311C  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC3C61  CC311D  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC3C61  CC311C  CC321   HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC3C61  CC321C  CC311C  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC3C61  CC321D  CC311C  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC311D  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC302   CC311D  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC311C  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC321   CC311C  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC321   CC3163  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC3161  CC3161  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC301   CC311C  CC321D  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
OC301   CC3161  CC3162  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC301   CC3161  CC3163  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA2    CC321   CC2O2   OC2D2    0.05  6  180.0 ! par22 X CT2  CC   X

! HCCN
HCA1    CC3161  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3162  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3163  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
NC2D1   CC311   CC331   HCA3     0.20  3    0.0 ! par27 X CTL1 CTL3 X
NC2D1   CC2O1   CC331   HCA3     0.00  3    0.0 ! par22 NH1 C CT3 HA

! OCCN
OC301   CC3162  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC311   CC3162  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC301   CC3161  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC311   CC3161  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC3C61  CC3162  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC3C61  CC3163  CC3161  NC2D1    0.20  3    0.0 ! par27 X CTL1 CTL1 X

! OCNC
OC2D1   CC2O1   NC2D1   CC311    2.50  2  180.0 ! par22 O C NH1 CT1
OC2D1   CC2O1   NC2D1   CC3161   2.50  2  180.0 ! par22 O C NH1 CT1
OC2D1   CC2O1   NC2D1   CC331    2.50  2  180.0 ! par22 O C NH1 CT3

! CNCC
CC311   NC2D1   CC2O1   CC331    1.60  1    0.0 ! par22 CT1 NH1 C CT3
CC311   NC2D1   CC2O1   CC331    2.50  2  180.0 ! "
CC3161  NC2D1   CC2O1   CC331    1.60  1    0.0 ! par22 CT1 NH1 C CT3
CC3161  NC2D1   CC2O1   CC331    2.50  2  180.0 ! "
CC331   NC2D1   CC2O1   CC331    1.60  1    0.0 ! par22 CT3 NH1 C CT3
CC331   NC2D1   CC2O1   CC331    2.50  2  180.0 ! "
CC2O1   NC2D1   CC311   CC331    0.50  1  180.0 ! og fit to IPAA
CC2O1   NC2D1   CC3161  CC3162   0.50  1  180.0 ! og fit to IPAA
CC2O1   NC2D1   CC3161  CC3161   0.50  1  180.0 ! og fit to IPAA
CC2O1   NC2D1   CC3161  CC3163   0.50  1  180.0 ! og fit to IPAA

! monosaccharide HCCH
HCA1    CC3161  CC3161  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3162  CC3161  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3163  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3263  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA2    CC3261  CC3161  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC3163  CC321   HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC3163  CC312   HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC311C  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC311C  CC321D  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC311C  CC321   HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC311D  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC311   CC331   HCA3     0.20  3    0.0 ! par27 X CTL1 CTL3 X
HCA1    CC3163  CC331   HCA3     0.20  3    0.0 ! par27 X CTL1 CTL3 X
HCA2    CC321   CC321   HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
HCA2    CC321C  CC321C  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
HCA2    CC321D  CC321C  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
HCA2    CC321   CC331   HCA3     0.16  3    0.0 ! par27 X CTL2 CTL3 X
! polyols HCCH
HCA1    CC312   CC322   HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC312   CC312   HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC312   CC2O4   HCR1     0.00  6  180.0 ! par22 X CT3  CD X

! pyranose HCOC
HCA1    CC3162  OC3C61  CC3163   0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
HCA1    CC3162  OC3C61  CC3263   0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A;erh transferred by analogy
HCA1    CC3163  OC3C61  CC3162   0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
HCA1    CC3163  OC3C61  CC3062   0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
HCA2    CC3263  OC3C61  CC3162   0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A;erh transferred by analogy
HCA1    CC311   OC301   CC331    0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC311   OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA3 CC33A OC30A CC32A
CC301   OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA3 CC33A OC30A CC32A
CC331   OC301   CC311D  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC331   OC301   CC3162  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321   OC301   CC3162  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321C  OC3C61  CC321C  HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321D  OC3C61  CC321C  HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC311D  OC3C61  CC321C  HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321C  OC3C61  CC321D  HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC311C  OC3C61  CC321D  HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321C  OC3C61  CC311D  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321D  OC3C61  CC311C  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC311C  OC301   CC311D  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC3161  OC301   CC3162  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC311D  OC302   CC311D  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC3162  OC302   CC3162  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC311D  OC301   CC311C  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC3162  OC301   CC3161  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC321   OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA3 CC33A OC30A CC32A
CC311D  OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA3 CC33A OC30A CC32A
CC3162  OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA3 CC33A OC30A CC32A
CC3162  OC301   CC321   HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
CC331   OC301   CC321   HCA2     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC33A

! monosaccharide HCCC
HCA1    CC3161  CC3161  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3162  CC3161  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3161  CC3163   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3161  CC3261   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3161  CC3263   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3163  CC312    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC312   CC312   CC322    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC312   CC3163  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3161  CC3162   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3163  CC3161  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3163  CC312   CC312    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA2    CC3263  CC3161  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA1    CC3161  CC3163  CC321    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3163  CC331    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3163  CC2O2    0.20  3    0.0 ! par27 X CTL1 CTL1 X
HCA1    CC3161  CC3261  CC3062   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA2    CC321   CC311C  CC321C   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA2    CC321   CC3163  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA2    CC3261  CC3062  CC2O2    0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA2    CC3261  CC3161  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL2 X
HCA3    CC331   CC3163  CC3161   0.20  3    0.0 ! par27 X CTL1 CTL3 X
CC2O2   CC311   CC331   HCA3     0.20  3    0.0 ! par27 X CTL1 CTL3 X
CC2O2   CC301   CC331   HCA3     0.20  3    0.0 ! par27 X CTL1 CTL3 X
! polyols HCCC
CC312   CC312   CC312   HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC3163  CC312   CC312   HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
CC312   CC312   CC322   HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC322   CC312   CC322   HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
! model compound HCCC
CC321C  CC321C  CC311C  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC321C  CC321C  CC311D  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC321D  CC321C  CC311C  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC321   CC311C  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC321C  CC311C  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC321C  CC311C  CC321D  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC321D  CC311C  CC321C  HCA2     0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC331   CC311   CC331   HCA3     0.20  3    0.0 ! par27 X CTL1 CTL3 X
CC311C  CC321C  CC321C  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC311C  CC321C  CC321D  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC321   CC321   CC321   HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC331   CC321   CC321   HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC321C  CC321C  CC321C  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC321C  CC321C  CC321D  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC321D  CC321C  CC321C  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC311D  CC321C  CC321C  HCA2     0.19  3    0.0 ! par27 X CTL2 CTL2 X
CC321   CC321   CC331   HCA3     0.16  3    0.0 ! par27 X CTL2 CTL3 X
CC2O2   CC321   CC331   HCA3     0.16  3    0.0 ! par27 X CTL2 CTL3 X

! HNCC
HCP1    NC2D1   CC3161  CC3161   0.00  1    0.0 ! par22 H NH1 CT1 CT1
HCP1    NC2D1   CC3161  CC3162   0.00  1    0.0 ! par22 H NH1 CT1 CT1
HCP1    NC2D1   CC3161  CC3163   0.00  1    0.0 ! par22 H NH1 CT1 CT1
HCP1    NC2D1   CC311   CC331    0.00  1   0.00 ! par22 H NH1 CT1 CT3
HCP1    NC2D1   CC2O1   CC331    2.50  2  180.0 ! par22 H NH1 C   CT3

! HNCH
HCP1    NC2D1   CC3161  HCA1     0.00  1    0.0 ! par22 HB CT1 NH1 H
HCP1    NC2D1   CC311   HCA1     0.00  1    0.0 ! par22 HB CT1 NH1 H
HCP1    NC2D1   CC331   HCA3     0.00  3    0.0 ! par22 HA CT3 NH1 H

! HNCO
HCP1    NC2D1   CC2O1   OC2D1    2.50  2  180.0 ! par22 O C NH1 H

! CNCH
CC2O1   NC2D1   CC3161  HCA1     0.00  1    0.0 ! par22 HB CT1 NH1 C
CC2O1   NC2D1   CC311   HCA1     0.00  1    0.0 ! par22 HB CT1 NH1 C
CC2O1   NC2D1   CC331   HCA3     0.00  3    0.0 ! par22 HA CT3 NH1 C

! polyols HOCC
CC312   CC322   OC311   HCP1     0.35  1    0.0 ! erh n=6 polyol
CC312   CC322   OC311   HCP1     0.37  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC322   OC311   HCP1     0.19  3  180.0 ! " C2-C1-O1-HO1
CC322   CC312   OC311   HCP1     0.35  1    0.0 ! erh n=6 polyol
CC322   CC312   OC311   HCP1     0.37  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC322   CC312   OC311   HCP1     0.19  3  180.0 ! " C1-C2-O2-HO2
CC312   CC312   OC311   HCP1     0.35  1    0.0 ! erh n=6 polyol
CC312   CC312   OC311   HCP1     0.37  2    0.0 ! " RIMP2/cc-pVTZ//MP2/631gd
CC312   CC312   OC311   HCP1     0.19  3  180.0 ! " C2-C3-O3-HO3
! model compound HOCC
CC2O2   CC301   OC311   HCP1     0.82  3  180.0 ! og amol mp2/ccpvtz
CC2O2   CC3062  OC311   HCP1     0.82  3  180.0 ! from CC2O2 CC301 OC311 HCP1
HCP1    OC311   CC301   CC331    0.24  3    0.0 ! og ethanol
HCP1    OC311   CC301   CC331    0.14  2    0.0 !  "
HCP1    OC311   CC301   CC331    1.13  1    0.0 !  "
HCP1    OC311M  CC321   CC331    0.24  3    0.0 ! og ethanol
HCP1    OC311M  CC321   CC331    0.14  2    0.0 !  "
HCP1    OC311M  CC321   CC331    1.13  1    0.0 !  "
HCP1    OC311M  CC311   CC331    0.24  3    0.0 ! og ethanol
HCP1    OC311M  CC311   CC331    0.14  2    0.0 !  "
HCP1    OC311M  CC311   CC331    1.13  1    0.0 !  "
HCP1M   OC311M  CC321   CC321    0.40  1  180.0 ! og ethylene glycol combo_star
HCP1M   OC311M  CC321   CC321    0.01  2    0.0 ! "  *** NOT suitable for
HCP1M   OC311M  CC321   CC321    0.26  3    0.0 ! "  *** HO-C-C-C- type alcohols

! model compound OCOC
OC311   CC301   OC301   CC331    0.41  1  180.0 ! from
OC311   CC301   OC301   CC331    0.89  2    0.0 ! " CC3163 OC3C61 CC3162 OC311
OC311   CC301   OC301   CC331    0.05  3    0.0 ! "
CC321C  OC3C61  CC311D  OC301    0.62  1    0.0 ! og OMeTHP compounds 2 and 3
CC321C  OC3C61  CC311D  OC301    1.54  2    0.0 ! "  MCSA fit
CC321C  OC3C61  CC311D  OC301    0.48  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC321C  OC3C61  CC311D  OC302    0.62  1    0.0 ! og OMeTHP compounds 2 and 3
CC321C  OC3C61  CC311D  OC302    1.54  2    0.0 ! "  MCSA fit
CC321C  OC3C61  CC311D  OC302    0.48  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3163  OC3C61  CC3162  OC301    0.41  1  180.0 ! og from
CC3163  OC3C61  CC3162  OC301    0.89  2    0.0 ! " CC3163 OC3C61 CC3162 OC311
CC3163  OC3C61  CC3162  OC301    0.05  3    0.0 ! "
CC3163  OC3C61  CC3162  OC302    0.41  1  180.0 ! og from
CC3163  OC3C61  CC3162  OC302    0.89  2    0.0 ! " CC3163 OC3C61 CC3162 OC311
CC3163  OC3C61  CC3162  OC302    0.05  3    0.0 ! "
CC331   OC301   CC311D  OC3C61   0.14  1    0.0 ! og OMeTHP compounds 2 and 3
CC331   OC301   CC311D  OC3C61   0.97  2    0.0 ! "  MCSA fit
CC331   OC301   CC311D  OC3C61   0.11  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC331   OC301   CC3162  OC3C61   0.14  1    0.0 ! og OMeTHP compounds 2 and 3
CC331   OC301   CC3162  OC3C61   0.97  2    0.0 ! "  MCSA fit
CC331   OC301   CC3162  OC3C61   0.11  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC321   OC301   CC3162  OC3C61   0.14  1    0.0 ! og OMeTHP compounds 2 and 3
CC321   OC301   CC3162  OC3C61   0.97  2    0.0 ! "  MCSA fit
CC321   OC301   CC3162  OC3C61   0.11  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC311D  OC302   CC311D  OC3C61   0.53  1    0.0 ! og THP-1-O-1-THP
CC311D  OC302   CC311D  OC3C61   0.74  2    0.0 ! "  MCSA fit
CC311D  OC302   CC311D  OC3C61   0.16  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3162  OC302   CC3162  OC3C61   0.53  1    0.0 ! og THP-1-O-1-THP
CC3162  OC302   CC3162  OC3C61   0.74  2    0.0 ! "  MCSA fit
CC3162  OC302   CC3162  OC3C61   0.16  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC311C  OC301   CC311D  OC3C61   0.05  1  180.0 ! og THP-1-O-2-CYHX
CC311C  OC301   CC311D  OC3C61   0.91  2    0.0 ! "  MCSA fit
CC311C  OC301   CC311D  OC3C61   1.27  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*
CC3161  OC301   CC3162  OC3C61   0.05  1  180.0 ! og THP-1-O-2-CYHX
CC3161  OC301   CC3162  OC3C61   0.91  2    0.0 ! "  MCSA fit
CC3161  OC301   CC3162  OC3C61   1.27  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

! HOCO
HCP1    OC311   CC301   OC301    1.55  1    0.0 !from HCP1 OC311 CC3162 OC3C61
HCP1    OC311   CC301   OC301    1.17  2    0.0 !  "
HCP1    OC311   CC301   OC301    1.07  3    0.0 !  "


! og and sng automated fitting of monosaccahride energies
! RMSE of 1.68 kcal/mol for 1860 hexopyranose MP2/cc-pVTZ//MP2/6-31G(d) energies
!
CC3163  CC321   OC311   HCP1     0.29  1    0.0
CC3163  CC321   OC311   HCP1     0.62  2    0.0
CC3163  CC321   OC311   HCP1     0.05  3    0.0
CC3161  CC3162  OC311   HCP1     0.29  1    0.0
CC3161  CC3162  OC311   HCP1     0.62  2    0.0
CC3161  CC3162  OC311   HCP1     0.05  3    0.0
HCP1    OC311   CC3162  OC3C61   1.55  1    0.0
HCP1    OC311   CC3162  OC3C61   1.17  2    0.0
HCP1    OC311   CC3162  OC3C61   1.07  3    0.0
CC3162  CC3161  OC311   HCP1     0.29  1    0.0
CC3162  CC3161  OC311   HCP1     0.62  2    0.0
CC3162  CC3161  OC311   HCP1     0.05  3    0.0
CC3161  CC3161  OC311   HCP1     0.29  1    0.0
CC3161  CC3161  OC311   HCP1     0.62  2    0.0
CC3161  CC3161  OC311   HCP1     0.05  3    0.0
CC3163  CC3161  OC311   HCP1     0.29  1    0.0
CC3163  CC3161  OC311   HCP1     0.62  2    0.0
CC3163  CC3161  OC311   HCP1     0.05  3    0.0
OC311   CC3161  CC3162  OC3C61   2.75  1  180.0
OC311   CC3161  CC3162  OC3C61   0.26  2  180.0
OC311   CC3161  CC3162  OC3C61   0.10  3    0.0
CC3163  OC3C61  CC3162  OC311    0.41  1  180.0
CC3163  OC3C61  CC3162  OC311    0.89  2    0.0
CC3163  OC3C61  CC3162  OC311    0.05  3    0.0
OC311   CC3161  CC3163  OC3C61   1.36  1  180.0
OC311   CC3161  CC3163  OC3C61   0.16  2    0.0
OC311   CC3161  CC3163  OC3C61   1.01  3    0.0
OC311   CC321   CC3163  OC3C61   0.75  1  180.0
OC311   CC321   CC3163  OC3C61   0.17  2    0.0
OC311   CC321   CC3163  OC3C61   0.25  3  180.0  ! og empirical lower barrier by 1.5 kcal

! og transferred by analogy from above for ne5ac
CC3163  OC3C61  CC3062  OC311    0.41  1  180.0 !from CC3163 OC3C61 CC3162 OC311
CC3163  OC3C61  CC3062  OC311    0.89  2    0.0 !  "
CC3163  OC3C61  CC3062  OC311    0.05  3    0.0 !  "
HCP1    OC311   CC3062  OC3C61   1.55  1    0.0 ! from HCP1 OC311 CC3162 OC3C61
HCP1    OC311   CC3062  OC3C61   1.17  2    0.0 !  "
HCP1    OC311   CC3062  OC3C61   1.07  3    0.0 !  "
CC3261  CC3062  OC311   HCP1     0.29  1    0.0 ! from CC3161 CC3162 OC311 HCP1
CC3261  CC3062  OC311   HCP1     0.62  2    0.0 !  "
CC3261  CC3062  OC311   HCP1     0.05  3    0.0 !  "
CC3163  CC312   OC311   HCP1     0.29  1    0.0 ! from CC3163 CC321 OC311 HCP1
CC3163  CC312   OC311   HCP1     0.62  2    0.0 !  "
CC3163  CC312   OC311   HCP1     0.05  3    0.0 !  
OC311   CC312   CC3163  OC3C61   0.75  1  180.0 ! from OC311 CC321 CC3163 OC3C61
OC311   CC312   CC3163  OC3C61   0.17  2    0.0 !  "
OC311   CC312   CC3163  OC3C61   0.25  3  180.0 !  "
CC3261  CC3161  OC311   HCP1     0.29  1    0.0 ! from CC3161 CC3161 OC311 HCP1
CC3261  CC3161  OC311   HCP1     0.62  2    0.0 !  "
CC3261  CC3161  OC311   HCP1     0.05  3    0.0 !  "

! og transferred from above by analogy for xyl
CC3263  CC3161  OC311   HCP1     0.29  1    0.0
CC3263  CC3161  OC311   HCP1     0.62  2    0.0
CC3263  CC3161  OC311   HCP1     0.05  3    0.0
CC3263  OC3C61  CC3162  OC311    0.41  1  180.0
CC3263  OC3C61  CC3162  OC311    0.89  2    0.0
CC3263  OC3C61  CC3162  OC311    0.05  3    0.0
OC311   CC3161  CC3263  OC3C61   1.36  1  180.0
OC311   CC3161  CC3263  OC3C61   0.16  2    0.0
OC311   CC3161  CC3263  OC3C61   1.01  3    0.0

! og transferred from hexopyranose disac by analogy for ne5ac
CC3161  CC3161  OC301   CC3062   0.13  1  180.0 !from CC3161 CC3161 OC301 CC3162
CC3161  CC3161  OC301   CC3062   0.25  2  180.0 ! "
CC3161  CC3161  OC301   CC3062   0.06  3  180.0 ! "

CC3161  OC301   CC3062  OC3C61   0.05  1  180.0 !from CC3161 OC301 CC3162 OC3C61
CC3161  OC301   CC3062  OC3C61   0.91  2    0.0 ! "
CC3161  OC301   CC3062  OC3C61   1.27  3  180.0 ! "

CC3261  CC3062  OC301   CC3161   0.41  1  180.0 !from CC3161 CC3162 OC301 CC3161
CC3261  CC3062  OC301   CC3161   0.66  2  180.0 ! "
CC3261  CC3062  OC301   CC3161   1.60  3    0.0 ! "

CC3161  OC301   CC3062  CC2O2    0.284 3    0.0 !from CC3161 OC301 CC3162 HCA1

CC3062  OC301   CC3161  HCA1     0.284 3    0.0 !from CC3162 OC301 CC3161 HCA1

OC301   CC3062  CC2O2   OC2D2    0.64  2  180.0 !from OC301 CC301 CC2O2 OC2D2

CC3163  OC3C61  CC3062  OC301    0.41  1  180.0 !from CC3163 OC3C61 CC3162 OC301
CC3163  OC3C61  CC3062  OC301    0.89  2    0.0 ! "
CC3163  OC3C61  CC3062  OC301    0.05  3    0.0 ! "

HCA2    CC3261  CC3062  OC301    0.20  3    0.0 !from HCA1 CC3161 CC3162 OC301

CC3161  CC3261  CC3062  OC301    0.20  3    0.0 !from CC3161 CC3161 CC3162 OC301

OC301   CC3161  CC3161  OC301    0.59  1  180.0 !from OC301 CC3161 CC3162 OC301
OC301   CC3161  CC3161  OC301    1.16  2    0.0 ! " 

! pram transferred from hexopyranose disac for xyl
CC3263  CC3161  OC301   CC3162   0.13  1  180.0 ! from CC3163  CC3161  OC301   CC3162
CC3263  CC3161  OC301   CC3162   0.25  2  180.0 !                 "
CC3263  CC3161  OC301   CC3162   0.06  3  180.0 !                 "

OC301   CC3161  CC3263  HCA2     0.20  3    0.0 ! from OC301   CC3161  CC3163  HCA1

OC301   CC3161  CC3263  OC3C61   1.36  1  180.0 ! from OC301   CC3161  CC3163  OC3C61
OC301   CC3161  CC3263  OC3C61   0.16  2    0.0 !                 " 
OC301   CC3161  CC3263  OC3C61   1.01  3    0.0 !                 "

CC3263  OC3C61  CC3162  OC301    0.41  1  180.0 ! from CC3163  OC3C61  CC3162  OC301
CC3263  OC3C61  CC3162  OC301    0.89  2    0.0 !                 "
CC3263  OC3C61  CC3162  OC301    0.05  3    0.0 !                 "


!! THF parameters for furanoses; viv, added by erh
HCA2C2  CC322C  CC322C  HCA2C2   0.19  3    0.0 !alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv
CC322C  CC322C  CC322C  HCA2C2   0.19  3    0.0 !alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv
OC3C5M  CC322C  CC322C  HCA2C2   0.19  3    0.0 ! alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf viv
CC322C  CC322C  CC322C  CC322C   0.41  3  180.0 !cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv
HCA2C2  CC322C  OC3C5M  CC322C   0.30  3    0.0 ! THF, 05/30/06, viv
OC3C5M  CC322C  CC322C  CC322C   0.00  3    0.0 ! THF, 05/30/06, viv
CC322C  CC322C  OC3C5M  CC322C   0.50  3    0.0 ! THF, 05/30/06, viv
! THF w/Methyl
! erh added and corrected for atom type, giving better pure solvent results 7/08
CC331   CC312C  CC312C  CC331    0.20  3    0.0 ! par22 X CT1 CT1 X
CC331   CC312C  CC322C  CC322C   0.20  3    0.0 ! par22 X CT1 CT2 X
CC331   CC312C  CC322C  HCA2C2   0.20  3    0.0 ! par22 X CT1 CT2 X
HCA1C2  CC312C  CC331   HCA3     0.20  3    0.0 ! par22 X CT1 CT3 X
CC322C  CC312C  CC331   HCA3     0.20  3    0.0 ! par22 X CT1 CT3 X
OC3C5M  CC312C  CC331   HCA3     0.20  3    0.0 ! par22 X CT1 CT3 X
HCA1C2  CC312C  CC322C  HCA2C2   0.20  3    0.0 ! par22 X CT1 CT2 X
CC322C  CC312C  CC322C  HCA2C2   0.20  3    0.0 ! par22 X CT1 CT2 X
CC322C  CC322C  CC312C  HCA1C2   0.20  3    0.0 ! par22 X CT1 CT2 X
OC3C5M  CC312C  CC322C  HCA2C2   0.20  3    0.0 ! par22 X CT1 CT2 X
CC312C  CC322C  CC322C  HCA2C2   0.19  3    0.0 ! alkane, 4/98, yin and mackerell!from X-CCT2-CCT2-X thf, viv
CC312C  CC322C  CC322C  CC322C   0.41  3  180.0 ! cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv;
CC322C  CC312C  CC322C  CC322C   0.41  3  180.0 ! cpen viv 10/4/05 !from CCP2-CCP2-CCP2-CCP2 THF, 05/30/06, viv;
HCA2C2  CC322C  OC3C5M  CC312C   0.30  3    0.0 ! THF, 05/30/06, viv; erh 7/08
HCA1C2  CC312C  OC3C5M  CC322C   0.30  3    0.0 ! THF, 05/30/06, viv; erh 7/08
OC3C5M  CC312C  CC322C  CC322C   0.00  3    0.0 ! THF, 05/30/06, viv; erh 7/08
CC322C  CC312C  OC3C5M  CC322C   0.50  3    0.0 ! THF, 05/30/06, viv; erh 7/08
CC322C  CC322C  OC3C5M  CC312C   0.50  3    0.0 ! THF, 05/30/06, viv; erh 7/08
CC331   CC312C  OC3C5M  CC322C   0.30  3    0.0 ! THF, 05/30/06, viv ! from TF2M viv
!

! OMe-THF param for omef patch
CC312C  OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
HCA1C2  CC312C  OC301   CC331    0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
OC301   CC312C  CC322C  HCA2C2   0.20  3    0.0 ! par27 X CTL1 CTL2 X
CC322C  CC322C  CC312C  OC301    0.20  3    0.0 ! par27 X CTL2 CTL1 X
OC301   CC312C  OC3C5M  CC322C   0.30  3    0.0 ! THF, 05/30/06, viv

CC322C  CC312C  OC301   CC331    0.21  1  180.0 ! erh OMeTHF patch for model THF
CC322C  CC312C  OC301   CC331    0.34  2  180.0 ! "  MCSA fit
CC322C  CC312C  OC301   CC331    0.74  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

CC331   OC301   CC312C  OC3C5M   0.08  1    0.0 ! erh OMeTHF patch for model THF
CC331   OC301   CC312C  OC3C5M   0.76  2    0.0 ! "  MCSA fit
CC331   OC301   CC312C  OC3C5M   1.18  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! monosaccharide furanoses; erh modified 10/25/07!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! OCOH
OC3C51  CC3152  OC311   HCP1     1.17  1    0.0 ! erh aldopentose monosac
OC3C51  CC3152  OC311   HCP1     0.85  2    0.0 ! " MCSA fit
OC3C51  CC3152  OC311   HCP1     0.37  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC3C51  CC3051  OC311   HCP1     0.90  1    0.0 ! erh ketopentose monosac
OC3C51  CC3051  OC311   HCP1     1.14  2    0.0 ! " MCSA fit
OC3C51  CC3051  OC311   HCP1     0.11  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*

! OCCH
OC3C51  CC3152  CC3251  HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X
OC3C51  CC3051  CC3251  HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X
OC3C51  CC3152  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
OC3C51  CC3051  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
OC3C51  CC3153  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
OC3C51  CC3153  CC321   HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X
OC3C51  CC3152  CC321   HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X
OC3C51  CC3051  CC321   HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X
OC311   CC3152  CC3251  HCA2     0.14  3    0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311
OC311   CC3051  CC3251  HCA2     0.14  3    0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311
OC311   CC3051  CC321   HCA2     0.14  3    0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311; erh 3/08
OC311   CC3151  CC3251  HCA2     0.14  3    0.0 ! ethanol, par_carb HCA2 CC3263 CC3161 OC311
OC311   CC3151  CC3153  HCA1     0.14  3    0.0 ! ethanol, par_carb HCA1 CC3163 CC3161 OC311
OC311   CC3151  CC3152  HCA1     0.14  3    0.0 ! ethanol, par_carb HCA1 CC3162 CC3161 OC311
OC311   CC3151  CC3151  HCA1     0.14  3    0.0 ! ethanol, par_carb HCA1 CC3161 CC3161 OC311
OC311   CC3152  CC3151  HCA1     0.14  3    0.0 ! ethanol, par_carb HCA1 CC3161 CC3162 OC311
OC311   CC3051  CC3151  HCA1     0.14  3    0.0 ! ethanol, par_carb HCA1 CC3161 CC3162 OC311
OC311   CC321   CC3153  HCA1     0.14  3    0.0 ! ethanol, par_carb HCA1 CC3163 CC321  OC311

! OCCO
OC3C51  CC3153  CC3151  OC311    0.14  1    0.0 ! erh aldopentose monosac
OC3C51  CC3153  CC3151  OC311    0.70  2    0.0 ! " MCSA fit
OC3C51  CC3153  CC3151  OC311    0.18  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC3C51  CC3152  CC3151  OC311    1.26  1  180.0 ! erh aldopentose monosac
OC3C51  CC3152  CC3151  OC311    1.27  2    0.0 ! " MCSA fit
OC3C51  CC3152  CC3151  OC311    0.53  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC3C51  CC3051  CC3151  OC311    0.32  1  180.0 ! erh ketopentose monosac
OC3C51  CC3051  CC3151  OC311    0.65  2  180.0 ! " MCSA fit
OC3C51  CC3051  CC3151  OC311    2.62  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC3C51  CC3153  CC321   OC311    1.50  1  180.0 ! erh aldopentose monosac
OC3C51  CC3153  CC321   OC311    0.58  2    0.0 ! " MCSA fit
OC3C51  CC3153  CC321   OC311    0.54  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

OC3C51  CC3051  CC321   OC311    0.52  1    0.0 ! erh ketopentose monosac
OC3C51  CC3051  CC321   OC311    1.16  2  180.0 ! " MCSA fit
OC3C51  CC3051  CC321   OC311    0.33  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC311   CC3152  CC3151  OC311    2.87  1  180.0 ! erh aldopentose monosac
OC311   CC3152  CC3151  OC311    0.03  2    0.0 ! " MCSA fit
OC311   CC3152  CC3151  OC311    0.23  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC311   CC3051  CC3151  OC311    0.12  1  180.0 ! erh ketopentose monosac
OC311   CC3051  CC3151  OC311    1.87  2  180.0 ! " MCSA fit
OC311   CC3051  CC3151  OC311    1.64  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC311   CC3151  CC3151  OC311    2.87  1  180.0 ! erh aldopentose monosac
OC311   CC3151  CC3151  OC311    0.03  2    0.0 ! " MCSA fit
OC311   CC3151  CC3151  OC311    0.23  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC311   CC3051  CC321   OC311    0.07  1    0.0 ! erh ketopentose monosac
OC311   CC3051  CC321   OC311    1.99  2  180.0 ! " MCSA fit
OC311   CC3051  CC321   OC311    1.72  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*

! OCOC
OC311   CC3152  OC3C51  CC3153   0.76  1  180.0 ! erh aldopentose monosac
OC311   CC3152  OC3C51  CC3153   1.25  2    0.0 ! " MCSA fit
OC311   CC3152  OC3C51  CC3153   0.48  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC311   CC3051  OC3C51  CC3153   0.19  1  180.0 ! erh ketopentose monosac
OC311   CC3051  OC3C51  CC3153   2.85  2  180.0 ! " MCSA fit
OC311   CC3051  OC3C51  CC3153   0.86  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

! CCCC
CC3152  CC3251  CC3151  CC3153   1.83  3    0.0 ! erh deoxy aldopentose MCSA fit
CC3051  CC3251  CC3151  CC3153   1.83  3    0.0 ! erh xfer from deoxyaldopentose
CC3152  CC3151  CC3151  CC3153   0.64  3  180.0 ! erh aldopentose MCSA fit
CC3051  CC3151  CC3151  CC3153   2.37  3    0.0 ! erh ketopentose MCSA fit
CC3251  CC3151  CC3153  CC321    0.20  3    0.0 ! par22 X CT1 CT1 X
CC3151  CC3151  CC3153  CC321    0.20  3    0.0 ! par22 X CT1 CT1 X
CC3151  CC3151  CC3051  CC321    0.20  3    0.0 ! par22 X CT1 CT1 X

! CCCO
CC3152  CC3251  CC3151  OC311    0.39  1    0.0 ! erh deoxy aldopentose monosac
CC3152  CC3251  CC3151  OC311    1.20  2    0.0 ! " MCSA fit
CC3152  CC3251  CC3151  OC311    1.42  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3051  CC3251  CC3151  OC311    0.39  1    0.0 ! erh deoxy aldopentose monosac
CC3051  CC3251  CC3151  OC311    1.20  2    0.0 ! " transferred
CC3051  CC3251  CC3151  OC311    1.42  3  180.0 ! "
                        
CC3153  CC3151  CC3151  OC311    0.01  1  180.0 ! erh aldopentose monosac
CC3153  CC3151  CC3151  OC311    0.72  2    0.0 ! " MCSA fit
CC3153  CC3151  CC3151  OC311    0.73  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3152  CC3151  CC3151  OC311    0.81  1  180.0 ! erh aldopentose monosac
CC3152  CC3151  CC3151  OC311    1.07  2    0.0 ! " MCSA fit
CC3152  CC3151  CC3151  OC311    0.11  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

CC3051  CC3151  CC3151  OC311    2.07  1    0.0 ! erh ketopentose monosac
CC3051  CC3151  CC3151  OC311    2.13  2    0.0 ! " MCSA fit
CC3051  CC3151  CC3151  OC311    2.71  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3251  CC3152  OC311    0.56  1  180.0 ! erh deoxy aldopentose monosac
CC3151  CC3251  CC3152  OC311    0.30  2  180.0 ! " MCSA fit
CC3151  CC3251  CC3152  OC311    0.35  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3251  CC3051  OC311    0.56  1  180.0 ! erh deoxy aldopentose monosac
CC3151  CC3251  CC3051  OC311    0.30  2  180.0 ! " transferred
CC3151  CC3251  CC3051  OC311    0.35  3  180.0 ! "
                        
CC3151  CC3151  CC3152  OC311    0.11  1  180.0 ! erh aldopentose monosac
CC3151  CC3151  CC3152  OC311    0.66  2    0.0 ! " MCSA fit
CC3151  CC3151  CC3152  OC311    0.02  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3151  CC3051  OC311    2.23  1    0.0 ! erh ketopentose monosac
CC3151  CC3151  CC3051  OC311    3.00  2    0.0 ! " MCSA fit
CC3151  CC3151  CC3051  OC311    0.88  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*

CC3151  CC3153  CC321   OC311    0.01  1    0.0 ! erh aldopentose monosac
CC3151  CC3153  CC321   OC311    0.14  2    0.0 ! " MCSA fit
CC3151  CC3153  CC321   OC311    0.70  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3051  CC321   OC311    1.59  1    0.0 ! erh ketopentose monosac
CC3151  CC3051  CC321   OC311    0.95  2  180.0 ! " MCSA fit
CC3151  CC3051  CC321   OC311    1.95  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC321   CC3153  CC3151  OC311    0.76  1  180.0 ! erh aldopentose monosac
CC321   CC3153  CC3151  OC311    0.40  2  180.0 ! " MCSA fit
CC321   CC3153  CC3151  OC311    0.40  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC321   CC3051  CC3151  OC311    0.94  1    0.0 ! erh ketopentose monosac
CC321   CC3051  CC3151  OC311    1.59  2  180.0 ! " MCSA fit
CC321   CC3051  CC3151  OC311    0.84  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3151  CC3153  OC3C51   1.24  3    0.0 ! erh aldopentose monosac MCSA
CC3151  CC3151  CC3152  OC3C51   1.24  3    0.0 ! erh aldopentose monosac MCSA

CC3251  CC3151  CC3153  OC3C51   0.94  3    0.0 ! erh deoxy aldopentose MCSA 
CC3151  CC3251  CC3152  OC3C51   0.94  3    0.0 ! erh deoxy aldopentose MCSA 
CC3151  CC3251  CC3051  OC3C51   0.94  3    0.0 ! erh deoxy aldopentose transfer
CC3151  CC3151  CC3051  OC3C51   0.62  3    0.0 ! erh ketopentose monosac MCSA

! CCOH
CC3251  CC3152  OC311   HCP1     0.59  1    0.0 ! erh deoxy aldopentose monosac
CC3251  CC3152  OC311   HCP1     0.38  2    0.0 ! " MCSA fit
CC3251  CC3152  OC311   HCP1     0.13  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                       
CC3251  CC3051  OC311   HCP1     0.59  1    0.0 ! erh deoxy aldopentose monosac
CC3251  CC3051  OC311   HCP1     0.38  2    0.0 ! " transferred
CC3251  CC3051  OC311   HCP1     0.13  3    0.0 ! "
                       
CC321   CC3051  OC311   HCP1     0.40  1  180.0 ! erh ketopentose monosac
CC321   CC3051  OC311   HCP1     0.48  2    0.0 ! " MCSA fit
CC321   CC3051  OC311   HCP1     0.19  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                       
CC3151  CC3152  OC311   HCP1     0.29  1    0.0 ! erh aldopentose monosac
CC3151  CC3152  OC311   HCP1     0.55  2    0.0 ! " MCSA fit
CC3151  CC3152  OC311   HCP1     0.08  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

CC3151  CC3051  OC311   HCP1     0.40  1  180.0 ! erh ketopentose monosac
CC3151  CC3051  OC311   HCP1     0.48  2    0.0 ! " MCSA fit
CC3151  CC3051  OC311   HCP1     0.19  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3151  OC311   HCP1     0.29  1    0.0 ! erh aldopentose monosac
CC3151  CC3151  OC311   HCP1     0.55  2    0.0 ! " MCSA fit
CC3151  CC3151  OC311   HCP1     0.08  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3152  CC3151  OC311   HCP1     0.29  1    0.0 ! erh aldopentose monosac
CC3152  CC3151  OC311   HCP1     0.55  2    0.0 ! " MCSA fit
CC3152  CC3151  OC311   HCP1     0.08  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3051  CC3151  OC311   HCP1     0.40  1  180.0 ! erh ketopentose monosac
CC3051  CC3151  OC311   HCP1     0.48  2    0.0 ! " MCSA fit
CC3051  CC3151  OC311   HCP1     0.19  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3251  CC3151  OC311   HCP1     0.59  1    0.0 ! erh deoxy aldopentose monosac
CC3251  CC3151  OC311   HCP1     0.38  2    0.0 ! " MCSA fit
CC3251  CC3151  OC311   HCP1     0.13  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

CC3153  CC3151  OC311   HCP1     0.29  1    0.0 ! erh aldopentose monosac
CC3153  CC3151  OC311   HCP1     0.55  2    0.0 ! " MCSA fit
CC3153  CC3151  OC311   HCP1     0.08  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                       
CC3153  CC321   OC311   HCP1     0.12  1    0.0 ! erh aldopentose monosac
CC3153  CC321   OC311   HCP1     0.42  2    0.0 ! " MCSA fit
CC3153  CC321   OC311   HCP1     0.29  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                       
CC3051  CC321   OC311   HCP1     0.40  1  180.0 ! erh ketopentose monosac
CC3051  CC321   OC311   HCP1     0.48  2    0.0 ! " MCSA fit
CC3051  CC321   OC311   HCP1     0.19  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*


! CCCH
CC3152  CC3251  CC3151  HCA1     0.20  3    0.0 ! par22 X CT2 CT1 X
CC3051  CC3251  CC3151  HCA1     0.20  3    0.0 ! par22 X CT2 CT1 X
CC3151  CC3251  CC3152  HCA1     0.20  3    0.0 ! par22 X CT2 CT1 X
CC3151  CC3151  CC3152  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
CC3151  CC3151  CC3153  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
CC3151  CC3153  CC321   HCA2     0.20  3    0.0 ! par22 X CT2 CT1 X
CC3151  CC3152  CC321   HCA2     0.20  3    0.0 ! par22 X CT2 CT1 X erh 3/08
CC3151  CC3051  CC321   HCA2     0.20  3    0.0 ! par22 X CT2 CT1 X erh 3/08
CC3153  CC3151  CC3251  HCA2     0.20  3    0.0 ! par22 X CT2 CT1 X
CC3153  CC3151  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
CC3152  CC3151  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
CC3051  CC3151  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
CC321   CC3153  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
CC321   CC3152  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X erh3/08
CC321   CC3051  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X erh3/08
CC3251  CC3151  CC3153  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X

! COCC
CC3152  OC3C51  CC3153  CC3151   1.00  3    0.0 ! erh aldopentose MCSA
CC3153  OC3C51  CC3152  CC3151   1.00  3    0.0 ! erh aldopentose MCSA
CC3153  OC3C51  CC3152  CC3251   0.45  3    0.0 ! erh deoxy aldopentose MCSA
CC3153  OC3C51  CC3051  CC3151   0.61  3    0.0 ! erh ketopentose MCSA
CC3153  OC3C51  CC3051  CC3251   0.61  3    0.0 ! erh from ketopentose
CC3051  OC3C51  CC3153  CC3151   0.43  3    0.0 ! erh ketopentose MCSA
CC3152  OC3C51  CC3153  CC321    0.30  3    0.0 ! TF2M par_carb CC331C CC322C OC3C5M CC322C

CC3051  OC3C51  CC3153  CC321    2.58  1    0.0 ! erh ketopentose monosac
CC3051  OC3C51  CC3153  CC321    0.24  2  180.0 ! " MCSA fit
CC3051  OC3C51  CC3153  CC321    0.36  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3153  OC3C51  CC3051  CC321    0.24  1    0.0 ! erh ketopentose monosac
CC3153  OC3C51  CC3051  CC321    3.00  2  180.0 ! " MCSA fit
CC3153  OC3C51  CC3051  CC321    1.38  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
! COCH                 
CC3152  OC3C51  CC3153  HCA1     0.30  3    0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C
CC3051  OC3C51  CC3153  HCA1     0.30  3    0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C
CC3153  OC3C51  CC3152  HCA1     0.30  3    0.0 ! THF par_carb HCA2C2 CC322C OC3C5M CC322C

! HCCH
HCA1    CC3152  CC3251  HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X
HCA2    CC3251  CC3151  HCA1     0.20  3    0.0 ! par22 X CT2 CT1 X
HCA1    CC3151  CC3153  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
HCA1    CC3151  CC3152  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
HCA1    CC3151  CC3151  HCA1     0.20  3    0.0 ! par22 X CT1 CT1 X
HCA1    CC3153  CC321   HCA2     0.20  3    0.0 ! par22 X CT1 CT2 X

! HOCH
HCP1    OC311   CC3152  HCA1     0.18  3    0.0 ! methanol par_carb HCP1 OC311 CC3162 HCA1
HCP1    OC311   CC3151  HCA1     0.18  3    0.0 ! methanol par_carb HCP1 OC311 CC3161 HCA1

! OMe-furanose param for fomea/b patch

OC301   CC3152  CC3151  OC311    2.87  1  180.0 ! erh aldopentose monosac
OC301   CC3152  CC3151  OC311    0.03  2    0.0 ! " MCSA fit
OC301   CC3152  CC3151  OC311    0.23  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

CC3152  OC301   CC331   HCA3     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
HCA1    CC3152  OC301   CC331    0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
OC301   CC3152  CC3151  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X

CC3151  CC3151  CC3152  OC301    0.11  1  180.0 ! erh aldopentose monosac
CC3151  CC3151  CC3152  OC301    0.66  2    0.0 ! " MCSA fit
CC3151  CC3151  CC3152  OC301    0.02  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3151  CC3151  CC3051  OC301    2.23  1    0.0 ! erh ketopentose monosac
CC3151  CC3151  CC3051  OC301    3.00  2    0.0 ! " MCSA fit
CC3151  CC3151  CC3051  OC301    0.88  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
OC301   CC3152  OC3C51  CC3153   0.76  1  180.0 ! erh aldopentose monosac
OC301   CC3152  OC3C51  CC3153   1.25  2    0.0 ! " MCSA fit
OC301   CC3152  OC3C51  CC3153   0.48  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
                        
CC3153  OC3C51  CC3051  OC301    0.19  1  180.0 ! erh ketopentose monosac
CC3153  OC3C51  CC3051  OC301    2.85  2  180.0 ! " MCSA fit
CC3153  OC3C51  CC3051  OC301    0.86  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

CC3151  CC3152  OC301   CC331    0.21  1  180.0 ! erh OMeTHF patch for model THF
CC3151  CC3152  OC301   CC331    0.34  2  180.0 ! "  MCSA fit
CC3151  CC3152  OC301   CC331    0.74  3  180.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

CC331   OC301   CC3152  OC3C51   0.08  1    0.0 ! erh OMeTHF patch for model THF
CC331   OC301   CC3152  OC3C51   0.76  2    0.0 ! "  MCSA fit
CC331   OC301   CC3152  OC3C51   1.18  3    0.0 ! "  MP2/cc-pVTZ//MP2/6-31G*

!***********************end of furanose****************************************
!Added by sai for modelling phosphate

CC321D   CC311D    OC30P     PC       0.02   3    180.0
CC3161   CC3162    OC30P     PC       0.02   3    180.0
CC3161   CC3161    OC30P     PC       0.02   3    180.0
CC321C   CC311D    OC30P     PC       0.02   3    180.0
CC311D   CC311D    OC30P     PC       0.02   3    180.0
HCA1     CC311D    OC30P     PC       0.284  3      0.0  ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm
HCA1     CC3161    OC30P     PC       0.284  3      0.0  ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm
HCA1     CC3162    OC30P     PC       0.284  3      0.0  ! dmp,eps, H-C3'-O3'-P || from the par_all27_na.prm

OC3C61   CC311D    OC30P     PC       0.38   2      0.0
OC3C61   CC311D    OC30P     PC       0.41   3    180.0
OC3C61   CC3162    OC30P     PC       0.38   2      0.0
OC3C61   CC3162    OC30P     PC       0.41   3    180.0

HCA1     CC311D    CC311D    HCA1     0.20   3      0.0 ! par27 X CTL1 CTL2 X
HCA2     CC321D    CC311D    HCA1     0.20   3      0.0 ! par27 X CTL1 CTL2 X
OC3C61   CC311D    CC311D    HCA1     0.20   3      0.0 ! par27 X CTL1 CTL1 X
OC3C61   CC321D    CC311D    HCA1     0.20   3      0.0 ! par27 X CTL1 CTL2 X
CC321D   CC311D    CC321C    HCA2     0.20   3      0.0 ! par27 X CTL1 CTL2 X
CC321C   CC311D    CC321C    HCA2     0.20   3      0.0 ! par27 X CTL1 CTL2
CC311D   CC311D    CC321C    HCA2     0.20   3      0.0 ! par27 X CTL1 CTL2 X
CC321C   CC311D    CC311D    HCA1     0.20   3      0.0 ! par27 X CTL1 CTL2 X
CC321C   CC311D    CC321D    HCA2     0.20   3      0.0 ! par27 X CTL1 CTL2 X
CC321C   CC311D    CC321C    CC321C   0.19   3    180.0 ! og/sng cyclohexane
CC311D   CC311D    CC321C    CC321C   0.19   3    180.0 ! og/sng cyclohexane
CC321D   CC311D    CC321C    CC321C   0.19   3    180.0 ! og/sng cyclohexane
OC3C61   CC311D    CC311D    CC321C   0.31   3    180.0 ! og/sng thp
OC3C61   CC321D    CC311D    CC321C   0.31   3    180.0 ! og/sng thp
CC311D   CC311D    OC3C61    CC321C   0.20   3      0.0 ! og/sng thp
CC311D   CC321D    OC3C61    CC321C   0.20   3      0.0 ! og/sng thp

HCA1     CC3161    CC3162    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA1     CC3162    CC3161    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA1     CC3163    CC3161    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA1     CC3161    CC3161    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA1     CC311D    CC311D    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA2     CC321C    CC311D    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA2     CC321D    CC311D    OC30P    0.20   3      0.0  ! par27 X CTL1 CTL2 X
HCA1     CC311C    CC321     OC30P    0.00   6   180.00
HCA1     CC3163    CC321     OC30P    0.00   6   180.00
CC321C   CC311C    CC321     OC30P    0.43   3      0.0
CC3161   CC3163    CC321     OC30P    0.43   3      0.0

CC3161   CC3161    CC3162    OC30P    1.76   1      0.0
CC3161   CC3161    CC3162    OC30P    2.56   2      0.0
CC3161   CC3161    CC3162    OC30P    0.01   3      0.0
CC321C   CC321C    CC311D    OC30P    1.76   1      0.0
CC321C   CC321C    CC311D    OC30P    2.56   2      0.0
CC321C   CC321C    CC311D    OC30P    0.01   3      0.0
CC3161   CC3161    CC3161    OC30P    1.76   1      0.0
CC3161   CC3161    CC3161    OC30P    2.56   2      0.0
CC3161   CC3161    CC3161    OC30P    0.01   3      0.0
CC3162   CC3161    CC3161    OC30P    1.76   1      0.0
CC3162   CC3161    CC3161    OC30P    2.56   2      0.0
CC3162   CC3161    CC3161    OC30P    0.01   3      0.0
CC3163   CC3161    CC3161    OC30P    1.76   1      0.0
CC3163   CC3161    CC3161    OC30P    2.56   2      0.0
CC3163   CC3161    CC3161    OC30P    0.01   3      0.0
CC321C   CC311D    CC311D    OC30P    1.76   1      0.0
CC321C   CC311D    CC311D    OC30P    2.56   2      0.0
CC321C   CC311D    CC311D    OC30P    0.01   3      0.0
CC321C   OC3C61    CC311D    OC30P    2.44   3    180.0
CC3163   OC3C61    CC3162    OC30P    2.44   3    180.0

OC30P    CC3161    CC3161    OC311     2.50  1    180.0  
OC30P    CC3161    CC3161    OC311     2.00  2      0.0
OC30P    CC3161    CC3161    OC311     2.50  3      0.0
OC30P    CC311D    CC3161    OC311     2.50  1    180.0
OC30P    CC311D    CC3161    OC311     2.00  2      0.0
OC30P    CC311D    CC3161    OC311     2.50  3      0.0
OC30P    CC3162    CC3161    OC311     2.50  1    180.0
OC30P    CC3162    CC3161    OC311     2.00  2      0.0
OC30P    CC3162    CC3161    OC311     2.50  3      0.0
OC30P    CC3161    CC3162    OC301     2.50  1    180.0
OC30P    CC3161    CC3162    OC301     2.00  2      0.0
OC30P    CC3161    CC3162    OC301     2.50  3      0.0
OC30P    CC3161    CC3161    OC301     2.50  1    180.0
OC30P    CC3161    CC3161    OC301     2.00  2      0.0
OC30P    CC3161    CC3161    OC301     2.50  3      0.0

OC30P    CC3161    CC3161    OC30P    1.27   3      0.0
OC30P    CC311D    CC311D    OC30P    1.27   3      0.0
OC3C61   CC311D    CC311D    OC30P    0.61   3      0.0 
OC3C61   CC321D    CC311D    OC30P    0.61   3      0.0
OC3C61   CC3162    CC3161    OC30P    0.61   3      0.0
OC3C61   CC3163    CC3161    OC30P    0.61   3      0.0
OC3C61   CC311C    CC321     OC30P    0.06   1      0.0
OC3C61   CC311C    CC321     OC30P    0.78   2      0.0
OC3C61   CC311C    CC321     OC30P    0.74   3    180.0
OC3C61   CC3163    CC321     OC30P    0.06   1      0.0
OC3C61   CC3163    CC321     OC30P    0.78   2      0.0
OC3C61   CC3163    CC321     OC30P    0.74   3    180.0

CC3161   OC30P     PC        OC2DP    0.33   3      0.0
CC3162   OC30P     PC        OC2DP    0.33   3      0.0
CC311D   OC30P     PC        OC2DP    0.33   3      0.0
CC311D   OC30P     PC        OC312    1.45   2      0.0

OC312    PC        OC312     HCP1     0.30   3      0.00 ! terminal phosphate
OC30P    PC        OC312     HCP1     0.30   3      0.00 ! terminal phosphate
OC2DP    PC        OC312     HCP1     0.30   3      0.00 ! terminal phosphate

CC3161   OC30P     PC        OC312    1.45   2      0.0  !CC311D   OC30P     PC        OC312    1.45   2      0.0
CC3162   OC30P     PC        OC312    1.45   2      0.0

CC321C    CC311D  OC30P     SC       0.21    3     0.0
CC3162    CC3161  OC30P     SC       0.21    3     0.0
CC3163    CC3161  OC30P     SC       0.21    3     0.0
CC3161    CC3161  OC30P     SC       0.21    3     0.0
HCA1      CC311D  OC30P     SC       0.00    3     0.00 ! methylsulfate
HCA1      CC3161  OC30P     SC       0.00    3     0.00 ! methylsulfate
HCA2      CC321   OC30P     SC       0.284   3     0.0  !
OC3C61    CC311D  OC30P     SC       0.76    1     0.0
OC3C61    CC311D  OC30P     SC       0.68    2     0.0
OC3C61    CC311D  OC30P     SC       0.26    3   180.0
CC311C    CC321   OC30P     SC       1.41    1   180.0
CC311C    CC321   OC30P     SC       0.40    2     0.0
CC311C    CC321   OC30P     SC       0.21    3   180.0
CC3163    CC321   OC30P     SC       1.41    1   180.0
CC3163    CC321   OC30P     SC       0.40    2     0.0
CC3163    CC321   OC30P     SC       0.21    3   180.0

CC3161    OC30P       SC    OC2DP    0.17    3     0.0
CC311D    OC30P       SC    OC2DP    0.17    3     0.0
CC321     OC30P       SC    OC2DP    0.17    3     0.0

CC321     CC3163  CC3161    OC30P    0.20    3     0.0 ! par27 X CTL1 CTL1 X

!*******************end of phosphates***********************************

!O-ethyl THP, pram
CC321   OC301   CC311D  HCA1     0.284 3    0.0 ! OMeTHP CC331   OC301   CC311D  HCA1
OC301   CC321   CC331   HCA3     0.20  3    0.0 ! OC301   CC321   CC3163  HCA1
CC311D  OC301   CC321   HCA2     0.284 3    0.0 ! OMeTHP CC311D  OC301   CC331   HCA3
CC321   OC301   CC311D  OC3C61   0.36  1  180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan
CC321   OC301   CC311D  OC3C61   0.52  2    0.0 ! " MCSA fit "
CC321   OC301   CC311D  OC3C61   0.83  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
CC311D  OC301   CC321   CC331    0.72  1  180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan
CC311D  OC301   CC321   CC331    0.34  2  180.0 ! " MCSA fit "
CC311D  OC301   CC321   CC331    0.12  3  180.0 ! " MP2/cc-pVTZ//MP2/6-31G*
CC321   OC301   CC311D  CC321C   0.58  1  180.0 ! pr, 1-ethoxy-THP2 QM phi-psi scan
CC321   OC301   CC311D  CC321C   0.69  2  180.0 ! " MCSA fit "
CC321   OC301   CC311D  CC321C   1.16  3    0.0 ! " MP2/cc-pVTZ//MP2/6-31G*

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! pyranose/furanose-furanose link; pram
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!model compounds
CC322C  CC322C  CC312D  OC301    1.98  1    0.0 ! pram OMeTHF compound 5 (raman et al)
CC322C  CC322C  CC312D  OC301    2.56  2    0.0 !  "  MCSA fit
CC322C  CC322C  CC312D  OC301    1.80  3    0.0 !  "  MP2/cc-pVTZ//MP2/6-31G*
CC322C  OC3C5M  CC312D  OC301    1.88  1    0.0 ! pram OMeTHF compound 5 (raman et al)
CC322C  OC3C5M  CC312D  OC301    2.18  2    0.0 !  "  MCSA fit
CC322C  OC3C5M  CC312D  OC301    0.24  3    0.0 !  "  MP2/cc-pVTZ//MP2/6-31G*
CC322C  CC312D  OC301   CC331    0.97  1  180.0 ! pram OMeTHF compound 5 (raman et al)
CC322C  CC312D  OC301   CC331    0.44  3  180.0 !  "  MCSA fit
CC331   OC301   CC312D  OC3C5M   0.98  2    0.0 ! pram OMeTHF compound 5 (raman et al)
CC331   OC301   CC312D  OC3C5M   1.50  3    0.0 !  "  MCSA fit
CC312D  OC301   CC331   HCA3     0.284 3    0.0 ! OMe-THF  CC312C  OC301   CC331   HCA3
HCA1    CC312D  OC301   CC331    0.284 3    0.0 ! OMe-THF  HCA1C2  CC312C  OC301   CC331
OC301   CC312D  CC322C  HCA2C2   0.20  3    0.0 ! OMe-THF  OC301   CC312C  CC322C  HCA2C2

CC312D  OC302  CC311D  OC3C61    0.21  1    0.0 ! pram model compound 1 (raman et al)
CC312D  OC302  CC311D  OC3C61    0.86  2    0.0 !  "  MCSA fit
CC312D  OC302  CC311D  OC3C61    0.35  3  180.0 !  "  MP2/cc-pVTZ//MP2/6-31G*
CC311D  OC302  CC312D  OC3C5M    0.70  1  180.0 ! pram model compound 1 (raman et al)
CC311D  OC302  CC312D  OC3C5M    1.41  2    0.0 !  "  MCSA fit
CC311D  OC302  CC312D  OC3C5M    0.75  3    0.0 !  "  MP2/cc-pVTZ//MP2/6-31G*
CC311D  OC302  CC312D  CC322C    1.23  1  180.0 ! pram model compound 1 (raman et al)
CC311D  OC302  CC312D  CC322C    0.15  2    0.0 !  "  MCSA fit
CC311D  OC302  CC312D  CC322C    0.54  3  180.0 !  "  MP2/cc-pVTZ//MP2/6-31G*
CC312D  OC302  CC311D  CC321C    0.18  1  180.0 ! pram model compound 1 (raman et al)
CC312D  OC302  CC311D  CC321C    0.45  2  180.0 !  "  MCSA fit
CC312D  OC302  CC311D  CC321C    0.75  3    0.0 !  "  MP2/cc-pVTZ//MP2/6-31G*
CC312D  OC302  CC311D  HCA1      0.284 3    0.0 ! CC311D  OC302   CC311D  HCA1

CC322C  CC322C  CC312D  OC302    1.98  1   0.0 ! pram model compound 5 (raman et al)
CC322C  CC322C  CC312D  OC302    2.56  2   0.0 ! pram model compound 5 (raman et al)
CC322C  CC322C  CC312D  OC302    1.80  3   0.0 ! pram model compound 5 (raman et al)
CC322C  OC3C5M  CC312D  OC302    1.88  1   0.0 ! pram model compound 5 (raman et al)
CC322C  OC3C5M  CC312D  OC302    2.18  2   0.0 ! pram model compound 5 (raman et al)
CC322C  OC3C5M  CC312D  OC302    0.24  3   0.0 ! pram model compound 5 (raman et al)

OC302   CC312D  CC322C  HCA2C2   0.20  3   0.0 ! OMe-THF    OC301   CC312C  CC322C  HCA2C2
OC3C5M  CC312D  CC322C  HCA2C2   0.20  3   0.0 ! THF w/me   OC3C5M CC312C CC322C HCA2C2
OC3C5M  CC312D  CC322C  CC322C   0.00  3   0.0 ! THF w/me   OC3C5M CC312C CC322C CC322C
CC322C  CC322C  OC3C5M  CC312D   0.50  3   0.0 ! THF w/me   CC322C  CC322C  OC3C5M  CC322C
CC312D  CC322C  CC322C  HCA2C2   0.19  3   0.0 ! THF w/me   CC312C CC322C CC322C HCA2C2 
CC312D  CC322C  CC322C  CC322C   0.41  3  180.0 ! THF w/me   CC312C CC322C CC322C CC322C

HCA1    CC312D  OC3C5M  CC322C    0.30  3   0.0 ! THF w/me   HCA1C2 CC312C OC3C5M CC322C 
HCA1    CC312D  CC322C  HCA2C2    0.20  3   0.0 ! THF w/me   HCA1C2 CC312C CC322C HCA2C2
CC322C  CC322C  CC312D  HCA1      0.20  3   0.0 ! THF w/me   CC322C CC322C CC312C HCA1C2
CC322C  CC312D  OC3C5M  CC322C    0.50  3   0.0 ! THF w/me   CC322C CC312C OC3C5M CC322C
HCA1    CC312D  OC302   CC311D    0.284 3   0.0 ! OMe-THF    HCA1C2  CC312C  OC301   CC331
HCA2C2  CC322C  OC3C5M  CC312D    0.30  3   0.0 ! THF w/me   HCA2C2 CC322C OC3C5M CC312C

OC3C5M  CC312C  CC321   HCA2     0.20  3    0.0 ! COCA-THP2 OC3C61  CC311C  CC321   HCA2
HCA1    CC312C  OC3C5M  CC322C   0.30  3    0.0 ! THF w/me  HCA1C2 CC312C OC3C5M CC322C
CC322C  CC322C  CC312C  HCA1     0.20  3    0.0 ! THF w/me  CC322C CC322C CC312C HCA1C2
CC322C  CC312C  CC321   HCA2     0.20  3    0.0 ! THF w/me  CC322C CC312C CC331  HCA3
HCA2C2  CC322C  CC312C  HCA1     0.20  3    0.0 ! THF w/me  HCA1C2 CC312C CC322C HCA2C2
HCA2C2  CC322C  CC312C  CC321    0.20  3    0.0 ! THF w/me  CC331  CC312C CC322C HCA2C2
HCA1    CC312C  CC321   HCA2     0.20  3    0.0 ! THF w/me  HCA1C2 CC312C CC331  HCA3
HCA1    CC312C  CC321   OC301    0.20  3    0.0 ! OC301   CC321   CC3163  HCA1

CC321   CC312C  OC3C5M  CC322C   1.17  3  180.0 ! pram 11/2009, model comp2 (raman et al)
CC321   CC312C  CC322C  CC322C   1.92  3  180.0 ! MCSA fit to (psi=-180 1-D MP2/cc-pVTZ//MP2/6-31G*) 

OC301   CC321   CC312C  OC3C5M   1.93  1  180.0 ! COCA-THP2  OC301   CC321   CC311C  OC3C61
OC301   CC321   CC312C  OC3C5M   0.43  2    0.0 !                 "
OC301   CC321   CC312C  OC3C5M   0.12  3  180.0 !                 "
CC322C  CC312C  CC321   OC301    1.10  1  180.0 ! COCA-THP2  CC322C  CC312C  CC321   OC301
CC322C  CC312C  CC321   OC301    0.07  2  180.0 !                 "
CC322C  CC312C  CC321   OC301    0.15  3    0.0 !                 "
CC312C CC321    OC301   CC331    0.64  1  180.0 ! COCA-THP2  CC311C CC321    OC301   CC331
CC312C CC321    OC301   CC331    0.03  2  180.0 !                 "
CC312C CC321    OC301   CC331    0.61  3    0.0 !                 "

CC322C  CC312C  OC303   CC331    0.41  1  180.0 ! pram model compound 6 (raman et al)
CC322C  CC312C  OC303   CC331    0.29  2    0.0 !   " MCSA fit
CC322C  CC312C  OC303   CC331    0.42  3    0.0 !   "  MP2/cc-pVTZ//MP2/6-31G*
OC303   CC312C  CC322C  OC3C5M   0.73  1    0.0 ! pram model compound 6 (raman et al)
OC303   CC312C  CC322C  OC3C5M   2.96  2    0.0 !   " MCSA fit
OC303   CC312C  CC322C  OC3C5M   1.39  3    0.0 !   "  MP2/cc-pVTZ//MP2/6-31G*
CC312C  OC303   CC331   HCA3     0.284 3    0.0 !  CC312C  OC301   CC331   HCA3
HCA1    CC312C  OC303   CC331    0.284 3    0.0 ! THF w/me  HCA1C2  CC312C  OC301   CC331
CC322C  CC322C  CC312C  OC303    0.20  3    0.0 ! CC322C  CC322C   CC312C   OC301

OC3C5M  CC322C  CC312C  HCA1     0.20  3    0.0 ! THF OC3C5M  CC312C  CC322C  HCA2C2
CC312C  CC322C  OC3C5M  CC322C   0.50  3    0.0 ! THF CC322C  CC322C  OC3C5M  CC322C
OC3C5M  CC322C  CC312C  CC322C   0.00  3    0.0 ! THF OC3C5M  CC322C  CC322C  CC322C
OC3C5M  CC322C  CC322C  CC312C   0.00  3    0.0 ! THF OC3C5M  CC322C  CC322C  CC322C
HCA1    CC312C  OC303   CC311D   0.284 3    0.0 ! OMe-THF    HCA1C2  CC312C  OC301   CC331
CC312C  OC303   CC311D  HCA1     0.284 3    0.0 ! CC311D  OC302   CC311D  HCA1
OC303   CC311D  CC321C  CC321C   0.20  3    0.0 ! OC301   CC311D  CC321C  CC321C
OC303   CC311D  CC321C  HCA2     0.20  3    0.0 ! OC301   CC311D  CC321C  HCA2
CC321C  OC3C61  CC311D  OC303    0.62  1    0.0 ! CC321C  OC3C61  CC311D  OC301
CC321C  OC3C61  CC311D  OC303    1.54  2    0.0 !          "  
CC321C  OC3C61  CC311D  OC303    0.48  3    0.0 !          "  
OC303   CC312C  CC322C  HCA2C2   0.20  3    0.0 ! OC301   CC312C  CC322C  HCA2C2
CC312C  OC303   CC311D  OC3C61   0.08  1    0.0 ! pram model compound 3 (raman et al)
CC312C  OC303   CC311D  OC3C61   0.93  2    0.0 !   " MCSA fit
CC312C  OC303   CC311D  OC3C61   0.05  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC312C  OC303   CC311D  CC321C   0.05  1  180.0 ! pram model compound 3 (raman et al)
CC312C  OC303   CC311D  CC321C   0.38  2  180.0 !   " MCSA fit
CC312C  OC303   CC311D  CC321C   0.36  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC311D  OC303   CC312C  CC322C   0.07  1  180.0 ! pram model compound 3 (raman et al)
CC311D  OC303   CC312C  CC322C   0.04  2    0.0 !   " MCSA fit
CC311D  OC303   CC312C  CC322C   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*

HCA1    CC312D  OC301   CC311C   0.284 3    0.0 ! OMe-THF  HCA1C2  CC312C  OC301   CC331
CC312D  OC301   CC311C  HCA1     0.284 3    0.0 ! CC311D  OC301   CC311C  HCA1
CC312D  OC301   CC311C  CC321C   0.12  1  180.0 !  pram model compound 4 (raman et al)
CC312D  OC301   CC311C  CC321C   0.03  2  180.0 !   " MCSA fit
CC312D  OC301   CC311C  CC321C   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC311C  OC301   CC312D  OC3C5M   0.52  1  180.0 !  pram model compound 4 (raman et al)
CC311C  OC301   CC312D  OC3C5M   1.50  2    0.0 !   " MCSA fit
CC311C  OC301   CC312D  OC3C5M   0.98  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC311C  OC301   CC312D  CC322C   1.19  1  180.0 !  pram model compound 4 (raman et al)
CC311C  OC301   CC312D  CC322C   0.16  2  180.0 !   " MCSA fit
CC311C  OC301   CC312D  CC322C   0.49  3  180.0 !   " MP2/cc-pVTZ//MP2/6-31G*


!full sugars
CC3051  OC302   CC3162  OC3C61   0.21  1    0.0 !  pram model compound 1 (raman et al)
CC3051  OC302   CC3162  OC3C61   0.86  2    0.0 !   " MCSA fit
CC3051  OC302   CC3162  OC3C61   0.35  3  180.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3162  OC302   CC3051  OC3C51   0.70  1  180.0 !  pram model compound 1 (raman et al)
CC3162  OC302   CC3051  OC3C51   1.41  2    0.0 !   " MCSA fit
CC3162  OC302   CC3051  OC3C51   0.75  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3162  OC302   CC3051  CC3151   1.23  1  180.0 !  pram model compound 1 (raman et al)
CC3162  OC302   CC3051  CC3151   0.15  2    0.0 !   " MCSA fit
CC3162  OC302   CC3051  CC3151   0.54  3  180.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3051  OC302   CC3162  CC3161   0.18  1  180.0 !  pram model compound 1 (raman et al)
CC3051  OC302   CC3162  CC3161   0.45  2  180.0 !   " MCSA fit
CC3051  OC302   CC3162  CC3161   0.75  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*

OC302   CC3051  OC3C51  CC3153   0.19  1  180.0 ! OC311   CC3051  OC3C51  CC3153 BFRU
OC302   CC3051  OC3C51  CC3153   2.85  2  180.0 !                 " 
OC302   CC3051  OC3C51  CC3153   0.86  3    0.0 !                 "
CC3151  CC3151  CC3051  OC302    2.23  1    0.0 ! CC3151  CC3151  CC3051  OC311
CC3151  CC3151  CC3051  OC302    3.00  2    0.0 !                 "
CC3151  CC3151  CC3051  OC302    0.88  3  180.0 !                 "

OC302   CC3051  CC321   HCA2     0.14  3    0.0 ! OC311   CC3051  CC321   HCA2
OC302   CC3051  CC3151  HCA1     0.14  3    0.0 ! OC311   CC3051  CC3151  HCA1

OC302   CC3051  CC321   OC311    0.07  1    0.0 ! OC311   CC3051  CC321   OC311
OC302   CC3051  CC321   OC311    1.99  2  180.0 !                 "
OC302   CC3051  CC321   OC311    1.72  3  180.0 !                 "

OC302   CC3051  CC3151  OC311    0.12  1  180.0 ! OC311   CC3051  CC3151  OC311
OC302   CC3051  CC3151  OC311    1.87  2  180.0 !                 "
OC302   CC3051  CC3151  OC311    1.64  3  180.0 !                 "

CC3051  OC302   CC3162  HCA1     0.284 3    0.0 ! CC3162  OC302   CC3162  HCA1 

CC321   CC3051  OC302   CC3162   0.40  1  180.0 ! CC321   CC3051  OC311   HCP1 Fructose
CC321   CC3051  OC302   CC3162   0.48  2    0.0 !                 " 
CC321   CC3051  OC302   CC3162   0.19  3    0.0 !                 "

OC3C61  CC3162  OC303   CC3151   0.08  1    0.0 !  pram model compound 3 (raman et al)
OC3C61  CC3162  OC303   CC3151   0.93  2    0.0 !   " MCSA fit
OC3C61  CC3162  OC303   CC3151   0.05  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3161  CC3162  OC303   CC3151   0.05  1  180.0 !  pram model compound 3 (raman et al)
CC3161  CC3162  OC303   CC3151   0.38  2  180.0 !   " MCSA fit
CC3161  CC3162  OC303   CC3151   0.36  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3162  OC303   CC3151  CC3153   0.07  1  180.0 !  pram model compound 3 (raman et al)
CC3162  OC303   CC3151  CC3153   0.04  2    0.0 !   " MCSA fit
CC3162  OC303   CC3151  CC3153   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3162  OC303   CC3151  CC3151   0.07  1  180.0 !  pram model compound 3 (raman et al)
CC3162  OC303   CC3151  CC3151   0.04  2    0.0 !   " MCSA fit
CC3162  OC303   CC3151  CC3151   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3162  OC303   CC3151  HCA1     0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A
HCA1    CC3162  OC303   CC3151   0.284 3    0.0 ! par35 HCA2 CC32A OC30A CC32A 
CC3163  OC3C61  CC3162  OC303    0.41  1  180.0 ! CC3163  OC3C61  CC3162  OC301
CC3163  OC3C61  CC3162  OC303    0.89  2    0.0 !     "
CC3163  OC3C61  CC3162  OC303    0.05  3    0.0 !     "
OC303   CC3162  CC3161  HCA1     0.20  3    0.0 ! par27 X CTL1 CTL1 X
OC303   CC3162  CC3161  OC311    2.65  1  180.0 ! OC301   CC3162  CC3161  OC311
OC303   CC3162  CC3161  OC311    0.00  2    0.0 !     "
OC303   CC3162  CC3161  OC311    0.13  3  180.0 !     "
CC3161  CC3161  CC3162  OC303    0.20  3    0.0 ! CC3161  CC3161  CC3162  OC301

OC3C51  CC3153  CC3151  OC303    0.14  1    0.0 ! OC3C51  CC3153  CC3151  OC311
OC3C51  CC3153  CC3151  OC303    0.70  2    0.0 !           "
OC3C51  CC3153  CC3151  OC303    0.18  3    0.0 !           "
CC3051  CC3151  CC3151  OC303    2.07  1    0.0 ! CC3051  CC3151  CC3151  OC311
CC3051  CC3151  CC3151  OC303    2.13  2    0.0 !           "
CC3051  CC3151  CC3151  OC303    2.71  3  180.0 !           "

CC321   CC3153  CC3151  OC303    0.76  1  180.0 ! CC321   CC3153  CC3151  OC311
CC321   CC3153  CC3151  OC303    0.40  2  180.0 !           "
CC321   CC3153  CC3151  OC303    0.40  3  180.0 !           "
OC303   CC3151  CC3151  OC311    2.87  1  180.0 ! OC311   CC3151  CC3151  OC311 
OC303   CC3151  CC3151  OC311    0.03  2    0.0 !           "
OC303   CC3151  CC3151  OC311    0.23  3    0.0 !           "

OC303   CC3151  CC3151  HCA1     0.14  3    0.0 ! OC311   CC3151  CC3151  HCA1
OC303   CC3151  CC3153  HCA1     0.14  3    0.0 ! OC311   CC3151  CC3153  HCA1

CC3162  OC303   CC3151  CC3051   0.07  1  180.0 !  pram model compound 3 (raman et al)
CC3162  OC303   CC3151  CC3051   0.04  2    0.0 !   " MCSA fit
CC3162  OC303   CC3151  CC3051   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*

OC302   CC3051  CC3151  OC303    0.12  1  180.0 ! OC311   CC3051  CC3151  OC311
OC302   CC3051  CC3151  OC303    1.87  2  180.0 !           "
OC302   CC3051  CC3151  OC303    1.64  3  180.0 !           "

OC3C51  CC3051  CC3151  OC303    0.32  1  180.0 ! OC3C51  CC3051  CC3151  OC311, ketopentose monosac
OC3C51  CC3051  CC3151  OC303    0.65  2  180.0 !               "
OC3C51  CC3051  CC3151  OC303    2.62  3    0.0 !               "
CC3153  CC3151  CC3151  OC303    0.01  1  180.0 ! CC3153  CC3151  CC3151  OC311, aldopentose monosac
CC3153  CC3151  CC3151  OC303    0.72  2    0.0 !               "
CC3153  CC3151  CC3151  OC303    0.73  3    0.0 !               "
CC321   CC3051  CC3151  OC303    0.94  1    0.0 ! CC321   CC3051  CC3151  OC311, ketopentose monosac
CC321   CC3051  CC3151  OC303    1.59  2  180.0 !               "
CC321   CC3051  CC3151  OC303    0.84  3    0.0 !               "

OC302   CC3051  CC321   OC301    0.07  1    0.0 ! OC311   CC3051  CC321   OC311, ketopentose monosac
OC302   CC3051  CC321   OC301    1.99  2  180.0 !  
OC302   CC3051  CC321   OC301    1.72  3  180.0 !  

CC321   OC301   CC3051  OC3C51   0.98  2    0.0 ! pram model compound 5 (raman et al)
CC321   OC301   CC3051  OC3C51   1.50  3    0.0 !   " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
CC321   OC301   CC3051  CC3151   0.97  1  180.0 ! pram model compound 5 (raman et al)
CC321   OC301   CC3051  CC3151   0.44  3  180.0 !   " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
HCA2    CC321   OC301   CC3051   0.284 3    0.0 ! OMe-THF CC312D  OC301   CC331   HCA3

CC321   OC301   CC3051  CC321    0.40  1  180.0 ! CC321   CC3051  OC311   HCP1, ketopentose monosac
CC321   OC301   CC3051  CC321    0.48  2    0.0 !           "
CC321   OC301   CC3051  CC321    0.19  3    0.0 !           "

OC301   CC3051  CC321   HCA2     0.14  3    0.0 ! OC311   CC3051  CC321   HCA2
OC301   CC3051  CC3151  HCA1     0.14  3    0.0 ! OC311   CC3051  CC3151  HCA1

OC301   CC3051  CC321   OC311    0.07  1    0.0 ! OC311   CC3051  CC321   OC311, ketopentose monosac
OC301   CC3051  CC321   OC311    1.99  2  180.0 !            "
OC301   CC3051  CC321   OC311    1.72  3  180.0 !            "

OC301   CC3051  CC3151  OC311    0.12  1  180.0 ! OC311   CC3051  CC3151  OC311, ketopentose monosac
OC301   CC3051  CC3151  OC311    1.87  2  180.0 !               "
OC301   CC3051  CC3151  OC311    1.64  3  180.0 !               "

OC3C51  CC3051  CC321   OC301    1.93  1  180.0 ! COCA-THP2  OC301   CC321   CC311C  OC3C61
OC3C51  CC3051  CC321   OC301    0.43  2    0.0 !  ", pram, validated by model compound 2 (raman et al)
OC3C51  CC3051  CC321   OC301    0.12  3  180.0 !  ", pram,  MP2/cc-pVTZ//MP2/6-31G*  

OC301   CC321   CC3051  CC3151   1.10  1  180.0 ! COCA-THP2  CC322C  CC312C  CC321   OC301
OC301   CC321   CC3051  CC3151   0.07  2  180.0 !  ", pram, validated by model compound 2 (raman et al)
OC301   CC321   CC3051  CC3151   0.15  3    0.0 !  ", pram,  MP2/cc-pVTZ//MP2/6-31G*  

CC3051  CC321   OC301   CC3051   0.64  1  180.0 ! COCA-THP2   CC311C CC321    OC301   CC331, validated by mc2 scan
CC3051  CC321   OC301   CC3051   0.03  2  180.0 !  ", pram, validated by model compound 2 (raman et al)
CC3051  CC321   OC301   CC3051   0.61  3    0.0 !  ", pram,  MP2/cc-pVTZ//MP2/6-31G*

OC3C51  CC3153  CC321   OC301    1.93  1  180.0 ! COCA-THP2   OC301   CC321   CC311C  OC3C61
OC3C51  CC3153  CC321   OC301    0.43  2    0.0 !  ", pram, validated by model compound 2 (raman et al)
OC3C51  CC3153  CC321   OC301    0.12  3  180.0 !  ", pram,  MP2/cc-pVTZ//MP2/6-31G*

CC3153  CC321   OC301   CC3051   0.64  1  180.0 ! COCA-THP2   CC311C CC321    OC301   CC331
CC3153  CC321   OC301   CC3051   0.03  2  180.0 !   ", pram, validated by model compound 2 (raman et al)
CC3153  CC321   OC301   CC3051   0.61  3    0.0 !   ", pram,  MP2/cc-pVTZ//MP2/6-31G*

OC301   CC321   CC3153  HCA1     0.14  3    0.0 ! OC311   CC321   CC3153  HCA1

OC301   CC321   CC3153  CC3151   1.10  1  180.0 ! COCA-THP2   CC322C  CC312C  CC321   OC301
OC301   CC321   CC3153  CC3151   0.07  2  180.0 !   ", pram, validated by model compound 2 (raman et al)
OC301   CC321   CC3153  CC3151   0.15  3    0.0 !   ", pram,  MP2/cc-pVTZ//MP2/6-31G*

CC3153  CC321   OC301   CC3162   0.64  1  180.0 ! COCA-THP2   CC311C CC321    OC301   CC331, validated by mc2 scan
CC3153  CC321   OC301   CC3162   0.03  2  180.0 !   ", pram, validated by model compound 2 (raman et al)
CC3153  CC321   OC301   CC3162   0.61  3    0.0 !   ", pram,  MP2/cc-pVTZ//MP2/6-31G*

OC301   CC3051  CC321   OC301    0.07  1    0.0 ! OC311   CC3051  CC321   OC311, ketopentose monosac
OC301   CC3051  CC321   OC301    1.99  2  180.0 !            "
OC301   CC3051  CC321   OC301    1.72  3  180.0 !            "

CC321   OC301   CC3152  OC3C51   0.98  2    0.0 ! pram model compound 5 (raman et al)
CC321   OC301   CC3152   OC3C51  1.50  3    0.0 !     " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
CC321   OC301   CC3152  CC3151   0.97  1  180.0 ! pram model compound 5 (raman et al)
CC321   OC301   CC3152  CC3151   0.44  3  180.0 !     " MCSA fit MP2/cc-pVTZ//MP2/6-31G*
CC3153  CC321   OC301   CC3152   0.64  1  180.0 ! COCA-THP2   CC311C CC321 OC301 CC331
CC3153  CC321   OC301   CC3152   0.03  2  180.0 !     ", pram, validated by model compound 2 (raman et al)                     "
CC3153  CC321   OC301   CC3152   0.61  3    0.0 !     ", pram,  MP2/cc-pVTZ//MP2/6-31G*
HCA2    CC321   OC301   CC3152   0.284 3    0.0 ! OMe-THF CC312D  OC301   CC331   HCA3
HCA1    CC3152  OC301   CC321    0.284 3    0.0 ! HCA1    CC3152  OC301   CC331  

CC3152  OC301   CC3161  CC3162   0.12  1  180.0 !  pram model compound 4 (raman et al)
CC3152  OC301   CC3161  CC3162   0.03  2  180.0 !   " MCSA fit
CC3152  OC301   CC3161  CC3162   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3152  OC301   CC3161  CC3161   0.12  1  180.0 !  pram model compound 4 (raman et al)
CC3152  OC301   CC3161  CC3161   0.03  2  180.0 !   " MCSA fit
CC3152  OC301   CC3161  CC3161   0.14  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3161  OC301   CC3152  OC3C51   0.52  1  180.0 !  pram model compound 4 (raman et al)
CC3161  OC301   CC3152  OC3C51   1.50  2    0.0 !   " MCSA fit
CC3161  OC301   CC3152  OC3C51   0.98  3    0.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3161  OC301   CC3152  CC3151   1.19  1  180.0 !  pram model compound 4 (raman et al)
CC3161  OC301   CC3152  CC3151   0.16  2  180.0 !   " MCSA fit
CC3161  OC301   CC3152  CC3151   0.49  3  180.0 !   " MP2/cc-pVTZ//MP2/6-31G*
CC3161  OC301   CC3152  HCA1     0.284 3    0.0 ! OMe-THF  HCA1C2  CC312C  OC301   CC331
HCA1    CC3161  OC301   CC3152   0.284 3    0.0 ! CC311D  OC301   CC311C  HCA1
CC3263  CC3161  CC3161  OC301    0.20  3    0.0 ! CC3263  CC3161  CC3161  OC311
!*******************end of pyranose-furanose*******
!sulphate params by sairam
CC3162  OC30P   SC      OC2DP    0.17  3    0.0 ! CC3161   OC30P     SC        OC2DP    0.17    3     0.0
SC      OC30P   CC3162  OC3C61   0.76  1    0.0 ! OC3C61   CC311D    OC30P     SC       0.76    1     0.0
SC      OC30P   CC3162  OC3C61   0.68  2    0.0 ! OC3C61   CC311D    OC30P     SC       0.68    2     0.0
SC      OC30P   CC3162  OC3C61   0.26  3  180.0 ! OC3C61   CC311D    OC30P     SC       0.26    3   180.0
SC      OC30P   CC3162  CC3161   0.21  3    0.0 ! CC3162   CC3161    OC30P     SC       0.21    3     0.0
SC      OC30P   CC3162  HCA1     0.00  3    0.0 ! HCA1     CC3161    OC30P     SC       0.00    3     0.0  
OC311   CC3162  CC3161  OC30P    2.50  1  180.0 ! OC30P    CC3162    CC3161    OC311    2.50    1   180.0
OC311   CC3162  CC3161  OC30P    2.00  2    0.0 ! OC30P    CC3162    CC3161    OC311    2.00    2     0.0
OC311   CC3162  CC3161  OC30P    2.50  3    0.0 ! OC30P    CC3162    CC3161    OC311    2.50    3     0.0
!linkage btw sialic acid and other saccharide through 2 (sialic acid) - 6
CC3062  OC301   CC321   HCA2     0.284 3    0.0 ! from CC3162  OC301   CC321   HCA2
CC321   OC301   CC3062  OC3C61   0.14  1    0.0 ! from CC321   OC301   CC3162  OC3C61
CC321   OC301   CC3062  OC3C61   0.97  2    0.0 ! "
CC321   OC301   CC3062  OC3C61   0.11  3  180.0 ! "
CC3163  CC321   OC301   CC3062   0.64  1  180.0 ! from CC3163  CC321   OC301   CC3162
CC3163  CC321   OC301   CC3062   0.03  2  180.0 ! "
CC3163  CC321   OC301   CC3062   0.61  3    0.0 ! "
CC3261  CC3062  OC301   CC321    0.22  1    0.0 ! from C3161  CC3162  OC301   CC321
CC3261  CC3062  OC301   CC321    0.28  2  180.0 ! "
CC3261  CC3062  OC301   CC321    0.89  3    0.0 ! "
CC321   OC301   CC3062  CC2O2    0.284 3    0.0 ! from CC3161  OC301   CC3062  CC2O2
!end sialic acid para

!!!!!!disialic acid!!!!!!, Mingjun
OC3C61  CC3062  OC301   CC312    1.3464 1   0.00 ! RMSE = 1.59697
OC3C61  CC3062  OC301   CC312    3.0743 2   0.00 ! RMSE = 1.59697
OC3C61  CC3062  OC301   CC312    0.8378 3 180.00 ! RMSE = 1.59697
CC312   CC312   OC301   CC3062   3.0937 1 180.00 ! RMSE = 1.59697
CC312   CC312   OC301   CC3062   0.7096 2 180.00 ! RMSE = 1.59697
CC312   CC312   OC301   CC3062   0.0245 3   0.00 ! RMSE = 1.59697
OC301   CC312   CC322   OC311    1.7749 1 180.00 ! RMSE = 1.59697
OC301   CC312   CC322   OC311    1.5713 2   0.00 ! RMSE = 1.59697
OC301   CC312   CC322   OC311    1.8214 3   0.00 ! RMSE = 1.59697
CC322   CC312   OC301   CC3062   4.2905 1 180.00 ! RMSE = 1.59697
CC322   CC312   OC301   CC3062   0.4831 2 180.00 ! RMSE = 1.59697
CC322   CC312   OC301   CC3062   0.0488 3 180.00 ! RMSE = 1.59697
OC301   CC312   CC312   OC311    1.7164 1 180.00 ! RMSE = 1.59697
OC301   CC312   CC312   OC311    0.3973 2 180.00 ! RMSE = 1.59697
OC301   CC312   CC312   OC311    1.9793 3   0.00 ! RMSE = 1.59697
CC3163  CC312   CC312   OC301    0.2524 1 180.00 ! RMSE = 1.59697
CC3163  CC312   CC312   OC301    0.4587 2   0.00 ! RMSE = 1.59697
CC3163  CC312   CC312   OC301    1.1807 3 180.00 ! RMSE = 1.59697
CC2O2   CC3062  OC301   CC312    1.1671 1 180.00 ! RMSE = 1.59697
CC2O2   CC3062  OC301   CC312    1.5207 2   0.00 ! RMSE = 1.59697
CC2O2   CC3062  OC301   CC312    1.0160 3 180.00 ! RMSE = 1.59697
CC3261  CC3062  OC301   CC312    1.5334 1 180.00 ! RMSE = 1.59697
CC3261  CC3062  OC301   CC312    1.5933 2   0.00 ! RMSE = 1.59697
CC3261  CC3062  OC301   CC312    1.3811 3   0.00 ! RMSE = 1.59697
OC301   CC312   CC312   HCA1     0.1400 3   0.00 ! from HCA1    CC312   CC312   OC311
HCA1    CC312   OC301   CC3062   0.2840 3   0.00 ! from CC3162  OC301   CC321   HCA2
OC301   CC312   CC322   HCA2     0.1400 3   0.00 ! from HCA2    CC322   CC312   OC311
!
OC3C61  CC3062  OC301   CC322    2.1018 1   0.00 ! RMSE = 1.5934
OC3C61  CC3062  OC301   CC322    1.4102 2   0.00 ! RMSE = 1.5934
OC3C61  CC3062  OC301   CC322    0.4570 3   0.00 ! RMSE = 1.5934
CC312   CC322   OC301   CC3062   2.5455 1 180.00 ! RMSE = 1.5934
CC312   CC322   OC301   CC3062   0.7918 2 180.00 ! RMSE = 1.5934
CC312   CC322   OC301   CC3062   0.9628 3 180.00 ! RMSE = 1.5934
OC311   CC312   CC322   OC301    3.3150 1 180.00 ! RMSE = 1.5934
OC311   CC312   CC322   OC301    1.6828 2 180.00 ! RMSE = 1.5934
OC311   CC312   CC322   OC301    2.9534 3 180.00 ! RMSE = 1.5934
CC312   CC312   CC322   OC301    0.5927 1   0.00 ! RMSE = 1.5934
CC312   CC312   CC322   OC301    1.2961 2 180.00 ! RMSE = 1.5934
CC312   CC312   CC322   OC301    2.1767 3   0.00 ! RMSE = 1.5934
CC2O2   CC3062  OC301   CC322    0.4128 1 180.00 ! RMSE = 1.5934
CC2O2   CC3062  OC301   CC322    0.2875 2 180.00 ! RMSE = 1.5934
CC2O2   CC3062  OC301   CC322    0.0685 3   0.00 ! RMSE = 1.5934
CC3261  CC3062  OC301   CC322    0.3336 1 180.00 ! RMSE = 1.5934
CC3261  CC3062  OC301   CC322    0.0342 2   0.00 ! RMSE = 1.5934
CC3261  CC3062  OC301   CC322    0.7301 3 180.00 ! RMSE = 1.5934
OC301   CC322   CC312   HCA1     0.1400 3    0.0 ! from HCA1    CC312   CC312   OC311
HCA2    CC322   OC301   CC3062   0.2840 3    0.0 ! from CC3162  OC301   CC321   HCA2
! ABEQ, my
HCA1    CC3162  CC3161  CC3261   0.20  3    0.0 ! from HCA1    CC3162  CC3161  CC3161
HCA2    CC3261  CC3161  CC3162   0.20  3    0.0 ! from HCA1    CC3161  CC3161  CC3162
CC3161  CC3261  CC3161  CC3162   0.19  3  180.0 ! from CC3161  CC3161  CC3161  CC3162
CC3261  CC3161  CC3163  CC331    0.20  3    0.0 ! from CC3161  CC3161  CC3163  CC331
CC3161  CC3261  CC3161  CC3163   0.19  3  180.0 ! from CC3161  CC3161  CC3161  CC3163
HCA2    CC3261  CC3161  CC3163   0.20  3    0.0 ! from HCA1    CC3161  CC3161  CC3163
HCA1    CC3163  CC3161  CC3261   0.20  3    0.0 ! from HCA1    CC3163  CC3161  CC3161
HCA1    CC3161  CC3261  CC3161   0.20  3    0.0 ! from HCA1    CC3161  CC3161  CC3161
CC3161  CC3261  CC3161  OC311    0.20  3    0.0 ! from CC3161  CC3161  CC3161  OC311
CC3261  CC3161  CC3163  OC3C61   0.31  3  180.0 ! from CC3161  CC3161  CC3163  OC3C61
CC3261  CC3161  CC3162  OC3C61   0.31  3  180.0 ! from CC3161  CC3161  CC3162  OC3C61
CC3261  CC3161  CC3162  OC311    0.20  3    0.0 ! from CC3161  CC3161  CC3162  OC311
CC3261  CC3161  CC3162  OC301    0.20  3    0.0 ! from CC3161  CC3161  CC3162  OC301
!O-acetyl on ARHM and ABEQ, my
CC3162  CC3161  OC301   CC2O5    0.1300 1  180.0 ! CC3162  CC3161  OC301   CC3162
CC3162  CC3161  OC301   CC2O5    0.2500 2  180.0 ! CC3162  CC3161  OC301   CC3162
CC3162  CC3161  OC301   CC2O5    0.0600 3  180.0 ! CC3162  CC3161  OC301   CC3162
CC3261  CC3161  OC301   CC2O5    1.0150 1  180.0 ! RMSE = 2.28686
CC3261  CC3161  OC301   CC2O5    0.4550 2    0.0 ! RMSE = 2.28686
CC3261  CC3161  OC301   CC2O5    1.0330 3  180.0 ! RMSE = 2.28686
OC2D1   CC2O5   CC331   HCA3     0.0000 6  180.0 ! OG2D1  CG2O2  CG331  HGA3
OC301   CC2O5   CC331   HCA3     0.0000 6  180.0 ! OG302  CG2O2  CG331  HGA3
HCA2    CC3261  CC3161  OC301    0.1400 3    0.0 ! HCA2    CC3261  CC3161  OC311
HCA1    CC3161  OC301   CC2O5    0.0000 3    0.0 ! HGA1   CG311  OG302  CG2O2
CC3161  OC301   CC2O5   OC2D1    0.9650 1  180.0 ! OG2D1  CG2O2  OG302  CG301
CC3161  OC301   CC2O5   OC2D1    3.8500 2  180.0 ! OG2D1  CG2O2  OG302  CG301
CC3161  OC301   CC2O5   CC331    2.0500 2  180.0 ! CG311  CG2O2  OG302  CG331
CC3161  CC3261  CC3161  OC301    0.2000 3    0.0 ! from CC3161  CC3161  CC3161  OC311
CC3161  CC3161  OC301   CC2O5    0.1300 1  180.0 ! CC3161  CC3161  OC301   CC3162
CC3161  CC3161  OC301   CC2O5    0.2500 2  180.0 ! CC3161  CC3161  OC301   CC3162
CC3161  CC3161  OC301   CC2O5    0.0600 3  180.0 ! CC3161  CC3161  OC301   CC3162

!Sulfamate parameters by Wenbo, 09/15
SC      NC311   CC3161  HCA1     0.10  3    0.0 ! SUFMA/B, xxwy 
HCP1    NC311   CC3161  HCA1     0.10  3    0.0 ! SUFMA/B, xxwy 
HCP1    NC311   CC3161  CC3161   0.10  3    0.0 ! SUFMA/B, xxwy 
HCP1    NC311   CC3161  CC3162   0.10  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3161  CC3161   0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3162  OC3C61   0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3161  HCA1     0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3162  HCA1     0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3161  OC311    0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3162  OC311    0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3161  OC301    0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3162  OC301    0.20  3    0.0 ! SUFMA/B, xxwy
NC311   CC3161  CC3161  OC30P    0.20  3    0.0 ! SUFMA/B, xxwy
OC2DP   SC      NC311   HCP1     0.25  3    0.0 ! SUFMA/B, xxwy 
CC3161  NC311   SC      OC2DP    0.153 3    0.0 ! SUFMA/B, lsfit RMSE = 1.095, xxwy
CC3161  CC3161  NC311   SC       0.161 3    0.0 ! SUFMA/B, lsfit RMSE = 1.095, xxwy
CC3162  CC3161  NC311   SC       0.161 3    0.0 ! SUFMA/B, lsfit RMSE = 1.095, xxwy

!Following lines added from par_all35_ethers.prm
!! Alkane standard C27 parameters. Not modified from original.
CC31A    CC30A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
CC32A    CC30A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
CC33A    CC30A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
CC31A    CC30A    CC33A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
CC32A    CC30A    CC32A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
CC33A    CC30A    CC32A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
HCA1A    CC31A    CC31A    HCA1A        0.20000    3     0.00 ! alkane, 3/92
CC31A    CC31A    CC31A    HCA1A        0.20000    3     0.00 ! alkane, 3/92
CC32A    CC31A    CC31A    HCA1A        0.20000    3     0.00 ! alkane, 3/92
CC33A    CC31A    CC31A    HCA1A        0.20000    3     0.00 ! alkane, 3/92
HCA1A    CC31A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
HCA1A    CC31A    CC32A    CC31A        0.20000    3     0.00 ! alkane, 3/92
HCA1A    CC31A    CC32A    CC32A        0.20000    3     0.00 ! alkane, 3/92
HCA1A    CC31A    CC32A    CC33A        0.20000    3     0.00 ! alkane, 3/92
CC31A    CC31A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
CC32A    CC31A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
CC33A    CC31A    CC32A    HCA2A        0.20000    3     0.00 ! alkane, 3/92
HCA1A    CC31A    CC33A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
CC31A    CC31A    CC33A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
CC32A    CC31A    CC33A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
CC33A    CC31A    CC33A    HCA3A        0.20000    3     0.00 ! alkane, 3/92
HCA2A    CC32A    CC32A    HCA2A        0.19000    3     0.0  ! alkane, 4/98, yin and mackerell
CC30A    CC32A    CC32A    HCA2A        0.19000    3     0.00 ! alkane, 4/98, yin and mackerell
CC31A    CC32A    CC32A    HCA2A        0.19000    3     0.00 ! alkane, 4/98, yin and mackerell
CC32A    CC32A    CC32A    HCA2A        0.19000    3     0.00 ! alkane, 4/98, yin and mackerell
CC33A    CC32A    CC32A    HCA2A        0.19000    3     0.00 ! alkane, 4/98, yin and mackerell
HCA2A    CC32A    CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell
CC30A    CC32A    CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell
CC31A    CC32A    CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell
CC32A    CC32A    CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell
CC33A    CC32A    CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell
CC33A    CC32A    CC32A    CC33A        0.03179    6   180.0 ! alkane, c27r klauda et al 2004
CC33A    CC32A    CC32A    CC33A        0.03819    2     0.0 ! alkane, c27r klauda et al 2004
CC33A    CC32A    CC32A    CC32A        0.20391    5     0.0 ! alkane, c27r klauda et al 2004
CC33A    CC32A    CC32A    CC32A        0.10824    4     0.0 ! alkane, c27r klauda et al 2004
CC33A    CC32A    CC32A    CC32A        0.08133    3   180.0 ! alkane, c27r klauda et al 2004
CC33A    CC32A    CC32A    CC32A        0.15051    2     0.0 ! alkane, c27r klauda et al 2004
CC32A    CC32A    CC32A    CC32A        0.11251    5     0.0 ! alkane, c27r klauda et al 2004
CC32A    CC32A    CC32A    CC32A        0.09458    4     0.0 ! alkane, c27r klauda et al.2004
CC32A    CC32A    CC32A    CC32A        0.14975    3   180.0 ! alkane, c27r klauda et al 2004
CC32A    CC32A    CC32A    CC32A        0.06450    2     0.0 ! alkane, c27r klauda et al 2004
CC33A    CC325A   CC325A   CC33A        0.16000    3     0.0 !alkane, 4/98, yin and mackerell, cpen, viv
CC33A    CC325A   CC325A   CC325A       0.16000    3     0.0 !alkane, 4/98, yin and mackerell, cpen, viv
CC33A    CC325A   CC325A   HCA25A       0.16000    3     0.0 !alkane, 4/98, yin and mackerell, cpen, viv
HCA25A   CC325A   CC325A   HCA25A       0.16000    3     0.0 !alkane, 4/98, yin and mackerell, cpen, viv
CC325A   CC325A   CC325A   HCA25A       0.16000    3     0.0 !alkane, 4/98, yin and mackerell, cpen, viv
CC325A   CC325A   CC325A   CC325A       0.41000    3   180.0 ! cpen, cyclopentane, viv 10/4/05 
CC33A    CC325B   CC325B   CC33A        0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thf, viv
CC33A    CC325B   CC325B   CC325B       0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thf, viv
CC33A    CC325B   CC325B   HCA25A       0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thf, viv
HCA25A   CC325B   CC325B   HCA25A       0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thf, viv
CC325B   CC325B   CC325B   HCA25A       0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thf, viv
OC305A   CC325B   CC325B   HCA25A       0.19000    3     0.0 ! alkane, 4/98, yin and mackerell, thf viv
HCA25A   CC325B   CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell, tf2m viv
CC325B   CC325B   CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell, tf2m viv
OC305A   CC325B   CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell, tf2m viv
CC325B   CC325B   CC325B   CC325B       0.41000    3   180.0 ! CPEN viv 10/4/05
HCA25A   CC325B   OC305A   CC325B       0.3000     3     0.0 ! THF, 05/30/06, viv
OC305A   CC325B   CC325B   CC325B       0.0000     3     0.0 ! THF, 05/30/06, viv  
CC325B   CC325B   OC305A   CC325B       0.5000     3     0.0 ! THF, 05/30/06, viv
CC33A    CC325B   OC305A   CC325B       0.3000     3     0.0 ! THF, 05/30/06, viv
CC33A    CC326A   CC326A   CC33A        0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thp, viv
CC33A    CC326A   CC326A   CC326A       0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thp, viv
CC33A    CC326A   CC326A   HCA2A        0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thp, viv
HCA2A    CC326A   CC326A   HCA2A        0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thp, viv
HCA2A    CC326A   CC326A   CC326A       0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thp, viv
OC30A    CC326A   CC326A   HCA2A        0.19000    3     0.0 !alkane, 4/98, yin and mackerell, thp viv
HCA2A    CC326A   CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell, me-thp viv
CC326A   CC326A   CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell, me-thp viv
OC30A    CC326A   CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell, me-thp viv
CC326A   CC326A   CC326A   CC326A       0.49829    2     0.0 ! THP, viv
CC326A   CC326A   CC326A   CC326A      -0.59844    3     0.0 ! THP, viv
CC326A   CC326A   CC326A   CC326A       0.41746    4     0.0 ! THP, viv
CC326A   CC326A   CC326A   CC326A      -0.24829    5     0.0 ! THP, viv
OC30A    CC326A   CC326A   CC326A      -0.19225    1     0.0 ! THP, sng 1/06
OC30A    CC326A   CC326A   CC326A      -1.00000    2     0.0 ! THP, sng 1/06
OC30A    CC326A   CC326A   CC326A       0.59457    3     0.0 ! THP, sng 1/06
OC30A    CC326A   CC326A   CC326A      -0.07862    4     0.0 ! THP, sng 1/06
HCA3A    CC33A    CC33A    HCA3A        0.15250    3     0.00 ! ETHA, ethane,  4/98, yin and mackerell
CC326A   OC30A    CC326A   CC326A      -0.52702    1     0.0 ! THP, sng 1/06
CC326A   OC30A    CC326A   CC326A       0.68297    2     0.0 ! THP, sng 1/06
CC326A   OC30A    CC326A   CC326A      -0.20977    3     0.0 ! THP, sng 1/06
CC326A   OC30A    CC326A   CC326A       0.15037    4     0.0 ! THP, sng 1/06
CC326A   OC30A    CC326A   HCA2A        0.28400    3     0.0 ! DMET, viv
HCA2A    CC32A    CC32A    OC30A        0.19000    3     0.0 ! alkane, 4/98, yin and mackerell
OC30A    CC32A    CC33A    HCA3A        0.16000    3     0.0 ! alkane, 4/98, yin and mackerell
HCA2A    CC32A    OC30A    CC32A        0.28400    3     0.0 ! DEET, diethylether, alex
HCA3A    CC33A    OC30A    CC32A        0.28400    3     0.0 ! DEET, diethylether, alex
HCA2A    CC32A    OC30A    CC33A        0.28400    3     0.0 ! DEET, diethylether, alex
HCA3A    CC33A    OC30A    CC33A        0.28400    3     0.0 ! DME, viv 
CC33A    CC32A    OC30A    CC32A        0.40       1     0.0 ! diethylether, 2/12/05, ATM 
CC33A    CC32A    OC30A    CC32A        0.49       3     0.0 ! diethylether
CC33A    CC32A    OC30A    CC33A        0.40       1     0.0 ! diethylether, 2/12/05, ATM, MEE viv  
CC33A    CC32A    OC30A    CC33A        0.49       3     0.0 ! diethylether, MEE viv
CC32A    CC32A    OC30A    CC33A        0.57       1     0.0 ! 1,2 dimethoxyethane (DME), 2/12/05, ATM
CC32A    CC32A    OC30A    CC33A        0.29       2     0.0 ! 1,2 dimethoxyethane (DME)
CC32A    CC32A    OC30A    CC33A        0.43       3     0.0 ! 1,2 dimethoxyethane (DME)
CC32A    CC32A    OC30A    CC32A        0.57       1     0.0 ! 1,2 dimethoxyethane, 2/12/05, ATM
CC32A    CC32A    OC30A    CC32A        0.29       2     0.0 ! 1,2 dimethoxyethane
CC32A    CC32A    OC30A    CC32A        0.43       3     0.0 ! 1,2 dimethoxyethane
OC30A    CC32A    CC32A    OC30A        0.59       1   180.0 ! 1,2 dimethoxyethane, Aug 2007, HK Lee
OC30A    CC32A    CC32A    OC30A        1.16       2     0.0 ! 1,2 dimethoxyethane
OC30A    CC32A    CC32A    CC33A        0.16       1   180.0 ! methylpropylether, 2/12/05, ATM
OC30A    CC32A    CC32A    CC33A        0.39       2     0.0 ! methylpropylether
OC30A    CC32A    CC32A    CC32A        0.16       1   180.0 ! methylpropylether, 2/12/05, ATM
OC30A    CC32A    CC32A    CC32A        0.39       2     0.0 ! methylpropylether


!********* V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!Following lines added from par_all36_cgenff.prm
!HGA3   CG1T1  CG1T1  HGA3       0.0005  3   180.00 !!Just a test! 2BTY, 2-butyne, kevo
CG2R53 CG251O CG25C1 CG2R53     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2R53 CG251O CG25C1 CG2RC0     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
NG2R53 CG251O CG25C1 CG2R53     3.4000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
NG2R53 CG251O CG25C1 CG2RC0     3.4000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
SG311  CG251O CG25C1 CG2R53     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
SG311  CG251O CG25C1 CG2RC0     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2R53 CG251O CG2DC3 HGA5       3.9000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG251O CG2DC3 HGA5       4.6000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
SG311  CG251O CG2DC3 HGA5       5.3000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C1 CG251O CG2R53 NG2R53     5.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG25C1 CG251O CG2R53 OG2D1      4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG251O CG2R53 NG2R53     0.2000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2DC3 CG251O CG2R53 OG2D1      0.8000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG251O CG2R53 NG2R53     0.2000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
NG2R53 CG251O CG2R53 OG2D1      4.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
SG311  CG251O CG2R53 NG2R53     1.2000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG311  CG251O CG2R53 OG2D1      0.8000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C1 CG251O NG2R53 CG2R53     4.0000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
CG25C1 CG251O NG2R53 HGP1       0.4000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
CG2DC3 CG251O NG2R53 CG2R53     1.0000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2DC3 CG251O NG2R53 HGP1       0.4000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 CG251O NG2R53 CG2R53     0.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 CG251O NG2R53 HGP1       0.4000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG25C1 CG251O SG311  CG2R53     4.0000  3     0.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG251O SG311  CG2R53     0.2000  3     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 CG251O SG311  CG2R53     1.2000  3   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 CG252O CG25C2 CG2R53     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2R53 CG252O CG25C2 CG2RC0     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
NG2R53 CG252O CG25C2 CG2R53     3.4000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
NG2R53 CG252O CG25C2 CG2RC0     3.4000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
SG311  CG252O CG25C2 CG2R53     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
SG311  CG252O CG25C2 CG2RC0     6.4000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2R53 CG252O CG2DC3 HGA5       3.9000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG252O CG2DC3 HGA5       4.6000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
SG311  CG252O CG2DC3 HGA5       5.3000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C2 CG252O CG2R53 NG2R53     5.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG25C2 CG252O CG2R53 OG2D1      4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG252O CG2R53 NG2R53     0.2000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2DC3 CG252O CG2R53 OG2D1      0.8000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG252O CG2R53 NG2R53     0.2000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
NG2R53 CG252O CG2R53 OG2D1      4.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
SG311  CG252O CG2R53 NG2R53     1.2000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG311  CG252O CG2R53 OG2D1      0.8000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG25C2 CG252O NG2R53 CG2R53     4.0000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
CG25C2 CG252O NG2R53 HGP1       0.4000  2   180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy
CG2DC3 CG252O NG2R53 CG2R53     1.0000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2DC3 CG252O NG2R53 HGP1       0.4000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 CG252O NG2R53 CG2R53     0.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG2R53 CG252O NG2R53 HGP1       0.4000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
CG25C2 CG252O SG311  CG2R53     4.0000  3     0.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG252O SG311  CG2R53     0.2000  3     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 CG252O SG311  CG2R53     1.2000  3   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R53 CG25C1 CG2DC3 HGA5       4.4000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2RC0 CG25C1 CG2DC3 HGA5       4.4000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG251O CG25C1 CG2R53 NG2R51     3.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG251O CG25C1 CG2R53 OG2D1      4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG25C1 CG2R53 NG2R51     0.1000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2DC3 CG25C1 CG2R53 OG2D1      1.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2RC0 CG25C1 CG2R53 NG2R51     1.2000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2RC0 CG25C1 CG2R53 OG2D1      1.2000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG251O CG25C1 CG2RC0 CG2R61     4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG251O CG25C1 CG2RC0 CG2RC0     4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG25C1 CG2RC0 CG2R61     0.1000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2DC3 CG25C1 CG2RC0 CG2RC0     0.1000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C1 CG2RC0 CG2R61     3.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C1 CG2RC0 CG2RC0     3.5000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C2 CG2DC3 HGA5       4.4000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2RC0 CG25C2 CG2DC3 HGA5       4.4000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG252O CG25C2 CG2R53 NG2R51     3.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG252O CG25C2 CG2R53 OG2D1      4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG25C2 CG2R53 NG2R51     0.1000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2DC3 CG25C2 CG2R53 OG2D1      1.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2RC0 CG25C2 CG2R53 NG2R51     1.2000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2RC0 CG25C2 CG2R53 OG2D1      1.2000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG252O CG25C2 CG2RC0 CG2R61     4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG252O CG25C2 CG2RC0 CG2RC0     4.0000  2   180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy
CG2DC3 CG25C2 CG2RC0 CG2R61     0.1000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2DC3 CG25C2 CG2RC0 CG2RC0     0.1000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C2 CG2RC0 CG2R61     3.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R53 CG25C2 CG2RC0 CG2RC0     3.5000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG301  CG2D1  CG2D1  CG321      0.4500  1   180.00 ! CHL1, cholesterol
CG301  CG2D1  CG2D1  CG321      8.5000  2   180.00 ! CHL1, cholesterol
CG301  CG2D1  CG2D1  CG331     10.0000  2   180.00 ! RETINOL TMCH
CG301  CG2D1  CG2D1  HGA4       1.0000  2   180.00 ! LIPID 2-butene, adm jr., 8/98 update
CG321  CG2D1  CG2D1  CG321      0.4500  1   180.00 ! LIPID 2-butene, adm jr., 4/04
CG321  CG2D1  CG2D1  CG321      8.5000  2   180.00 ! LIPID
CG321  CG2D1  CG2D1  CG331      0.4500  1   180.00 ! LIPID 2-butene, adm jr., 4/04
CG321  CG2D1  CG2D1  CG331      8.5000  2   180.00 ! LIPID
CG321  CG2D1  CG2D1  HGA4       1.0000  2   180.00 ! LIPID 2-butene, adm jr., 8/98 update
CG331  CG2D1  CG2D1  CG331      0.4500  1   180.00 ! LIPID 2-butene, adm jr., 4/04
CG331  CG2D1  CG2D1  CG331      8.5000  2   180.00 ! LIPID
CG331  CG2D1  CG2D1  HGA4       1.0000  2   180.00 ! LIPID 2-butene, adm jr., 8/98 update
HGA4   CG2D1  CG2D1  HGA4       1.0000  2   180.00 ! LIPID 2-butene, adm jr., 8/98 update
CG321  CG2D1  CG2D1O NG301      3.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG321  CG2D1  CG2D1O NG311      3.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG321  CG2D1  CG2D1O OG3R60     3.0000  2   180.00 ! PY01, 4h-pyran
CG321  CG2D1  CG2D1O HGA4       6.0000  2   180.00 ! PY01, 4h-pyran
HGA4   CG2D1  CG2D1O NG301      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D1  CG2D1O NG311      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D1  CG2D1O OG3R60     8.0000  2   180.00 ! PY01, 4h-pyran
HGA4   CG2D1  CG2D1O HGA4       1.0000  2   180.00 ! PY01, 4h-pyran
CG321  CG2D1  CG2D2  HGA5       5.2000  2   180.00 ! LIPID propene, yin,adm jr., 12/95
CG331  CG2D1  CG2D2  HGA5       5.2000  2   180.00 ! LIPID propene, yin,adm jr., 12/95
HGA4   CG2D1  CG2D2  HGA5       5.2000  2   180.00 ! LIPID propene, yin,adm jr., 12/95
CG321  CG2D1  CG2D2O NG301      3.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG321  CG2D1  CG2D2O NG311      3.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG321  CG2D1  CG2D2O OG3R60     3.0000  2   180.00 ! PY01, 4h-pyran
CG321  CG2D1  CG2D2O HGA4       6.0000  2   180.00 ! PY01, 4h-pyran
HGA4   CG2D1  CG2D2O NG301      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D1  CG2D2O NG311      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D1  CG2D2O OG3R60     8.0000  2   180.00 ! PY01, 4h-pyran
HGA4   CG2D1  CG2D2O HGA4       1.0000  2   180.00 ! PY01, 4h-pyran
CG2D1  CG2D1  CG301  CG311      0.5000  1   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG301  CG311      1.3000  3   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG301  CG321      0.5000  1   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG301  CG321      1.3000  3   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG301  CG331      0.5000  1   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG301  CG331      1.3000  3   180.00 ! CHOLEST cholesterol
CG321  CG2D1  CG301  CG311      0.0000  3   180.00 ! CHOLEST cholesterol
CG321  CG2D1  CG301  CG321      0.3000  3   180.00 ! CHOLEST cholesterol
CG321  CG2D1  CG301  CG331      0.0000  3   180.00 ! CHOLEST cholesterol
CG331  CG2D1  CG301  CG321      0.4000  3     0.00 ! RETINOL TMCH
CG331  CG2D1  CG301  CG331      0.4000  3     0.00 ! RETINOL TMCH
CG2D1  CG2D1  CG321  CG2D1      1.0000  1   180.00 ! LIPID 2,5-diheptane
CG2D1  CG2D1  CG321  CG2D1      0.1000  2     0.00 ! LIPID 2,5-diheptane
CG2D1  CG2D1  CG321  CG2D1      0.3000  3   180.00 ! LIPID 2,5-diheptane
CG2D1  CG2D1  CG321  CG2D1      0.2000  4     0.00 ! LIPID 2,5-diheptane
CG2D1  CG2D1  CG321  CG311      0.5000  1   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG321  CG311      1.3000  3   180.00 ! CHOLEST cholesterol
CG2D1  CG2D1  CG321  CG321      0.6000  1   180.00 ! LIPID alkenes
CG2D1  CG2D1  CG321  CG331      0.9000  1   180.00 ! LIPID alkenes
CG2D1  CG2D1  CG321  CG331      0.2000  2   180.00 ! LIPID alkenes
CG2D1  CG2D1  CG321  HGA2       0.3000  3   180.00 ! LIPID alkenes
CG2D1O CG2D1  CG321  CG2D1      0.5000  2     0.00 ! PY01, 4h-pyran
CG2D1O CG2D1  CG321  CG2D1      0.4500  4     0.00 ! PY01, 4h-pyran
CG2D1O CG2D1  CG321  CG2DC1     0.0000  3   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2D1O CG2D1  CG321  HGA2       0.1000  3     0.00 ! PY01, 4h-pyran
CG2D2  CG2D1  CG321  CG2D1      1.2000  1   180.00 ! LIPID 1,4-dipentene
CG2D2  CG2D1  CG321  CG2D1      0.4000  2   180.00 ! LIPID 1,4-dipentene
CG2D2  CG2D1  CG321  CG2D1      1.3000  3   180.00 ! LIPID 1,4-dipentene
CG2D2  CG2D1  CG321  CG331      0.5000  1   180.00 ! LIPID 1-butene, adm jr., 2/00 update
CG2D2  CG2D1  CG321  CG331      1.3000  3   180.00 ! LIPID 1-butene, adm jr., 2/00 update
CG2D2  CG2D1  CG321  OG311      1.9000  1   180.00 ! RETINOL PROL
CG2D2  CG2D1  CG321  OG311      0.4000  2   180.00 ! RETINOL PROL
CG2D2  CG2D1  CG321  OG311      0.6000  3   180.00 ! RETINOL PROL
CG2D2  CG2D1  CG321  HGA2       0.1200  3     0.00 ! LIPID 1-butene, yin,adm jr., 12/95
CG2D2O CG2D1  CG321  CG2D1      0.5000  2     0.00 ! PY01, 4h-pyran
CG2D2O CG2D1  CG321  CG2D1      0.4500  4     0.00 ! PY01, 4h-pyran
CG2D2O CG2D1  CG321  CG2DC2     0.0000  3   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2D2O CG2D1  CG321  HGA2       0.1000  3     0.00 ! PY01, 4h-pyran
CG301  CG2D1  CG321  CG311      0.3000  3   180.00 ! CHOLEST cholesterol
CG301  CG2D1  CG321  HGA2       0.0300  3     0.00 ! CHOLEST cholesterol
CG331  CG2D1  CG321  CG321      0.1900  3     0.00 ! RETINOL TMCH
CG331  CG2D1  CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
HGA4   CG2D1  CG321  CG2D1      0.0000  3     0.00 ! LIPID 1,4-dipentene
HGA4   CG2D1  CG321  CG2DC1     0.0000  3     0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
HGA4   CG2D1  CG321  CG2DC2     0.0000  3     0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
HGA4   CG2D1  CG321  CG311      0.0000  3     0.00 ! CHOLEST cholesterol
HGA4   CG2D1  CG321  CG321      0.1200  3     0.00 ! LIPID butene, yin,adm jr., 12/95
HGA4   CG2D1  CG321  CG331      0.1200  3     0.00 ! LIPID butene, yin,adm jr., 12/95
HGA4   CG2D1  CG321  OG311      0.2000  3     0.00 ! RETINOL PROL
HGA4   CG2D1  CG321  HGA2       0.0000  3     0.00 ! LIPID butene, adm jr., 2/00 update
CG2D1  CG2D1  CG331  HGA3       0.3000  3   180.00 ! LIPID alkenes
CG2D2  CG2D1  CG331  HGA3       0.0500  3   180.00 ! LIPID propene, yin,adm jr., 12/95
CG301  CG2D1  CG331  HGA3       0.1600  3     0.00 ! RETINOL TMCH
CG321  CG2D1  CG331  HGA3       0.1600  3     0.00 ! RETINOL TMCH
NG2D1  CG2D1  CG331  HGA3       0.1000  3   180.00 ! RETINOL SCH1, Schiff's base, deprotonated
NG2P1  CG2D1  CG331  HGA3       0.1500  3   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGA4   CG2D1  CG331  HGA3       0.0000  3     0.00 ! LIPID butene, adm jr., 2/00 update
HGR52  CG2D1  CG331  HGA3       0.1500  3     0.00 ! RETINOL SCH2, Schiff's base, protonated
CG331  CG2D1  NG2D1  CG321     12.0000  2   180.00 ! EEPI, from CG331 CG2D1 NG2D1 CG331, fylin
CG331  CG2D1  NG2D1  CG331     12.0000  2   180.00 ! RETINOL SCH1, Schiff's base, deprotonated
CG331  CG2D1  NG2D1  NG2S1     12.0000  2   180.00 ! HDZ1, hydrazone model cmpd
HGA4   CG2D1  NG2D1  CG321      8.5000  2   180.00 ! EEPI, from HGA4 CG2D1 NG2D1 CG331, fylin
HGA4   CG2D1  NG2D1  CG331      8.5000  2   180.00 ! RETINOL SCH1, Schiff's base, deprotonated
HGA4   CG2D1  NG2D1  NG2S1      4.0000  2   180.00 ! HDZ1, hydrazone model cmpd
CG331  CG2D1  NG2P1  CG334      7.0000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
CG331  CG2D1  NG2P1  HGP2       5.0000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGR52  CG2D1  NG2P1  CG334      8.5000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGR52  CG2D1  NG2P1  HGP2       5.0000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
NG321  CG2D1O CG2D2  HGA5       2.0000  2   180.00 ! AMET, ethenamine, 1.0->2.0 to improve molvib; pram
OG301  CG2D1O CG2D2  HGA5       9.0000  2   180.00 ! MOET, Methoxyethene, xxwy
HGA4   CG2D1O CG2D2  HGA5       2.0000  2   180.00 ! MOET, Methoxyethene, xxwy
NG301  CG2D1O CG2DC1 CG2O1      2.5000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG301  CG2D1O CG2DC1 CG321      2.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
NG311  CG2D1O CG2DC1 CG2O1      2.5000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG311  CG2D1O CG2DC1 CG321      2.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
OG301  CG2D1O CG2DC1 CG2DC2     1.5000  1   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
OG301  CG2D1O CG2DC1 CG2DC2    15.0000  2   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
OG301  CG2D1O CG2DC1 HGA4       3.0000  2   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
OG3R60 CG2D1O CG2DC1 CG2DC2     2.0000  2   180.00 ! PY02, 2h-pyran
OG3R60 CG2D1O CG2DC1 HGA4       7.0000  2   180.00 ! PY02, 2h-pyran
HGA4   CG2D1O CG2DC1 CG2DC2     6.0000  2   180.00 ! PY02, 2h-pyran
HGA4   CG2D1O CG2DC1 CG2O1      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D1O CG2DC1 CG321      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D1O CG2DC1 HGA4       2.5000  2   180.00 ! PY02, 2h-pyran
CG2D1  CG2D1O NG301  CG2D1O     0.1000  2   180.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D1O NG301  CG3C51     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC1 CG2D1O NG301  CG2D1O     0.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG2DC1 CG2D1O NG301  CG3C51     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D1O NG301  CG2D1O     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D1O NG301  CG3C51     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D1O NG311  CG2D1O     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D1O NG311  HGPAM1     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC1 CG2D1O NG311  CG2D1O     0.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG2DC1 CG2D1O NG311  HGPAM1     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D1O NG311  CG2D1O     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D1O NG311  HGPAM1     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D2  CG2D1O NG321  HGPAM2     1.7000  1     0.00 ! 1.66 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo
CG2D2  CG2D1O NG321  HGPAM2     3.0600  2   180.00 ! 3.02 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo
CG2D2  CG2D1O NG321  HGPAM2     0.2300  3   180.00 ! 0.24 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo
CG2D2  CG2D1O NG321  HGPAM2     0.1200  4     0.00 ! needed for OOP but poorly transferable; AMET, ethenamine, lsfitdih run 9 w 113, kevo
HGA4   CG2D1O NG321  HGPAM2     0.1600  3     0.00 ! AMET, ethenamine; from MAM1, methylamine; kevo
CG2D2  CG2D1O OG301  CG331      0.9000  1   180.00 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D1O OG301  CG331      3.1000  2   180.00 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D1O OG301  CG331      1.2000  3   180.00 ! MOET, Methoxyethene, xxwy
CG2DC1 CG2D1O OG301  CG331      0.8000  1   180.00 ! MOET, Methoxyethene, xxwy
CG2DC1 CG2D1O OG301  CG331      3.0000  2   180.00 ! MOET, Methoxyethene, xxwy
CG2DC1 CG2D1O OG301  CG331      1.1000  3   180.00 ! MOET, Methoxyethene, xxwy
HGA4   CG2D1O OG301  CG331      0.0000  2   180.00 ! MOET, Methoxyethene, xxwy
CG2D1  CG2D1O OG3R60 CG2D1O     3.0000  2   180.00 ! PY01, 4h-pyran seems reasonable - kevo
CG2D1  CG2D1O OG3R60 CG2D2O     3.0000  2   180.00 ! PY01, 4h-pyran seems reasonable - kevo
CG2DC1 CG2D1O OG3R60 CG321      2.0000  2     0.00 ! PY02, 2h-pyran seems reasonable - kevo
HGA4   CG2D1O OG3R60 CG2D1O     0.0000  2   180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo
HGA4   CG2D1O OG3R60 CG2D2O     0.0000  2   180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo
HGA4   CG2D1O OG3R60 CG321      0.0000  2   180.00 ! PY02, 2h-pyran; re-initialized from MOET, Methoxyethene; kevo
HGA5   CG2D2  CG2D2  HGA5       4.9000  2   180.00 ! LIPID ethene, yin,adm jr., 12/95
HGA5   CG2D2  CG2D2O NG321      2.0000  2   180.00 ! AMET, ethenamine, 1.0->2.0 to improve molvib; pram
HGA5   CG2D2  CG2D2O OG301      9.0000  2   180.00 ! MOET, Methoxyethene, xxwy
HGA5   CG2D2  CG2D2O HGA4       2.0000  2   180.00 ! MOET, Methoxyethene, xxwy
NG301  CG2D2O CG2DC2 CG2O1      2.5000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG301  CG2D2O CG2DC2 CG321      2.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
NG311  CG2D2O CG2DC2 CG2O1      2.5000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
NG311  CG2D2O CG2DC2 CG321      2.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
OG301  CG2D2O CG2DC2 CG2DC1     1.5000  1   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
OG301  CG2D2O CG2DC2 CG2DC1    15.0000  2   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
OG301  CG2D2O CG2DC2 HGA4       3.0000  2   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
OG3R60 CG2D2O CG2DC2 CG2DC1     2.0000  2   180.00 ! PY02, 2h-pyran
OG3R60 CG2D2O CG2DC2 HGA4       7.0000  2   180.00 ! PY02, 2h-pyran
HGA4   CG2D2O CG2DC2 CG2DC1     6.0000  2   180.00 ! PY02, 2h-pyran
HGA4   CG2D2O CG2DC2 CG2O1      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D2O CG2DC2 CG321      1.0000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
HGA4   CG2D2O CG2DC2 HGA4       2.5000  2   180.00 ! PY02, 2h-pyran
CG2D1  CG2D2O NG301  CG2D2O     0.1000  2   180.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D2O NG301  CG3C51     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC2 CG2D2O NG301  CG2D2O     0.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG2DC2 CG2D2O NG301  CG3C51     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D2O NG301  CG2D2O     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D2O NG301  CG3C51     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D2O NG311  CG2D2O     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D1  CG2D2O NG311  HGPAM1     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC2 CG2D2O NG311  CG2D2O     0.5000  2   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize
CG2DC2 CG2D2O NG311  HGPAM1     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D2O NG311  CG2D2O     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
HGA4   CG2D2O NG311  HGPAM1     0.1000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2D2  CG2D2O NG321  HGPAM2     1.7000  1     0.00 ! 1.66 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo
CG2D2  CG2D2O NG321  HGPAM2     3.0600  2   180.00 ! 3.02 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo
CG2D2  CG2D2O NG321  HGPAM2     0.2300  3   180.00 ! 0.24 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo
CG2D2  CG2D2O NG321  HGPAM2     0.1200  4     0.00 ! needed for OOP but poorly transferable; AMET, ethenamine, lsfitdih run 9 w 113, kevo
HGA4   CG2D2O NG321  HGPAM2     0.1600  3     0.00 ! AMET, ethenamine; from MAM1, methylamine; kevo
CG2D2  CG2D2O OG301  CG331      0.9000  1   180.00 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D2O OG301  CG331      3.1000  2   180.00 ! MOET, Methoxyethene, xxwy
CG2D2  CG2D2O OG301  CG331      1.2000  3   180.00 ! MOET, Methoxyethene, xxwy
CG2DC2 CG2D2O OG301  CG331      0.8000  1   180.00 ! MOET, Methoxyethene, xxwy
CG2DC2 CG2D2O OG301  CG331      3.0000  2   180.00 ! MOET, Methoxyethene, xxwy
CG2DC2 CG2D2O OG301  CG331      1.1000  3   180.00 ! MOET, Methoxyethene, xxwy
HGA4   CG2D2O OG301  CG331      0.0000  2   180.00 ! MOET, Methoxyethene, xxwy
CG2D1  CG2D2O OG3R60 CG2D1O     3.0000  2   180.00 ! PY01, 4h-pyran seems reasonable - kevo
CG2D1  CG2D2O OG3R60 CG2D2O     3.0000  2   180.00 ! PY01, 4h-pyran seems reasonable - kevo
CG2DC2 CG2D2O OG3R60 CG321      2.0000  2     0.00 ! PY02, 2h-pyran seems reasonable - kevo
HGA4   CG2D2O OG3R60 CG2D1O     0.0000  2   180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo
HGA4   CG2D2O OG3R60 CG2D2O     0.0000  2   180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo
HGA4   CG2D2O OG3R60 CG321      0.0000  2   180.00 ! PY02, 2h-pyran; re-initialized from MOET, Methoxyethene; kevo
CG2DC2 CG2DC1 CG2DC1 CG2DC2     0.5600  1   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC2 CG2DC1 CG2DC1 CG2DC2     7.0000  2   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC2 CG2DC1 CG2DC1 CG2O1      0.5600  1   180.00 ! RETINOL FRET
CG2DC2 CG2DC1 CG2DC1 CG2O1      7.0000  2   180.00 ! RETINOL FRET
CG2DC2 CG2DC1 CG2DC1 CG2O3      0.5600  1   180.00 ! RETINOL PRAC
CG2DC2 CG2DC1 CG2DC1 CG2O3      7.0000  2   180.00 ! RETINOL PRAC
CG2DC2 CG2DC1 CG2DC1 CG2O4      0.5600  1   180.00 ! RETINOL RTAL unmodified
CG2DC2 CG2DC1 CG2DC1 CG2O4      7.0000  2   180.00 ! RETINOL RTAL unmodified
CG2DC2 CG2DC1 CG2DC1 CG321      0.5600  1   180.00 ! RETINOL MECH
CG2DC2 CG2DC1 CG2DC1 CG321      7.0000  2   180.00 ! RETINOL MECH
CG2DC2 CG2DC1 CG2DC1 CG331      0.5600  1   180.00 ! RETINOL 13DP, 1,3-Pentadiene
CG2DC2 CG2DC1 CG2DC1 CG331      7.0000  2   180.00 ! RETINOL 13DP, 1,3-Pentadiene
CG2DC2 CG2DC1 CG2DC1 HGA4       5.2000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2O1  CG2DC1 CG2DC1 CG331      0.5600  1   180.00 ! RETINOL CROT
CG2O1  CG2DC1 CG2DC1 CG331      7.0000  2   180.00 ! RETINOL CROT
CG2O3  CG2DC1 CG2DC1 CG331      0.5600  1   180.00 ! RETINOL PRAC
CG2O3  CG2DC1 CG2DC1 CG331      7.0000  2   180.00 ! RETINOL PRAC
CG2O4  CG2DC1 CG2DC1 CG331      0.5600  1   180.00 ! RETINOL RTAL
CG2O4  CG2DC1 CG2DC1 CG331      7.0000  2   180.00 ! RETINOL RTAL Kenno: 0.5 -> 7.0 for the sake of transferability
CG301  CG2DC1 CG2DC1 CG321     10.0000  2   180.00 ! RETINOL TMCH
CG301  CG2DC1 CG2DC1 CG331     10.0000  2   180.00 ! RETINOL MECH
CG321  CG2DC1 CG2DC1 CG331     10.0000  2   180.00 ! RETINOL BTE2, 2-butene
CG321  CG2DC1 CG2DC1 HGA4       5.2000  2   180.00 ! PY02, 2h-pyran; re-initialized from BTE2, 2-butene; kevo
CG331  CG2DC1 CG2DC1 HGA4       5.2000  2   180.00 ! RETINOL BTE2, 2-butene
HGA4   CG2DC1 CG2DC1 HGA4       5.2000  2   180.00 ! RETINOL BTE2, 2-butene
CG2D1O CG2DC1 CG2DC2 CG2DC2     1.5000  1   180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2D1O CG2DC1 CG2DC2 CG2DC2     1.0000  2   180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2D1O CG2DC1 CG2DC2 CG2DC2     1.5000  3     0.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2D1O CG2DC1 CG2DC2 CG2DC3     1.5000  1   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2D1O CG2DC1 CG2DC2 CG2DC3     1.0000  2   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2D1O CG2DC1 CG2DC2 CG2DC3     1.5000  3     0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2D1O CG2DC1 CG2DC2 HGA4       1.0000  2   180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2DC1 CG2DC1 CG2DC2 CG2D2O     1.5000  1   180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2DC1 CG2DC1 CG2DC2 CG2D2O     1.0000  2   180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2DC1 CG2DC1 CG2DC2 CG2D2O     1.5000  3     0.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
CG2DC1 CG2DC1 CG2DC2 CG2DC2     0.5000  1   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC1 CG2DC2 CG2DC2     2.0000  2     0.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC1 CG2DC2 CG2DC2     1.0000  3     0.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC1 CG2DC2 CG2DC3     0.5000  1   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC1 CG2DC2 CG2DC3     2.0000  2     0.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC1 CG2DC2 CG2DC3     1.0000  3     0.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC1 CG2DC2 CG301      0.9000  1     0.00 ! RETINOL MECH
CG2DC1 CG2DC1 CG2DC2 CG301      2.1000  2   180.00 ! RETINOL MECH
CG2DC1 CG2DC1 CG2DC2 CG301      0.2200  3     0.00 ! RETINOL MECH
CG2DC1 CG2DC1 CG2DC2 CG301      0.2500  5   180.00 ! RETINOL MECH
CG2DC1 CG2DC1 CG2DC2 CG301      0.1000  6     0.00 ! RETINOL MECH
CG2DC1 CG2DC1 CG2DC2 CG331      1.1000  1   180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene
CG2DC1 CG2DC1 CG2DC2 CG331      0.7000  2   180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene
CG2DC1 CG2DC1 CG2DC2 HGA4       1.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC3 CG2DC1 CG2DC2 CG2D2O     1.5000  1   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2DC3 CG2DC1 CG2DC2 CG2D2O     1.0000  2   180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2DC3 CG2DC1 CG2DC2 CG2D2O     1.5000  3     0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2DC3 CG2DC1 CG2DC2 CG2DC2     0.5000  1   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC3 CG2DC1 CG2DC2 CG2DC2     2.0000  2     0.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC3 CG2DC1 CG2DC2 CG2DC2     1.0000  3     0.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC3 CG2DC1 CG2DC2 CG2DC3     0.4000  1   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC3 CG2DC1 CG2DC2 CG2DC3     0.4000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC3 CG2DC1 CG2DC2 CG2DC3     1.3000  3     0.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC3 CG2DC1 CG2DC2 CG301      0.9000  1     0.00 ! RETINOL MECH
CG2DC3 CG2DC1 CG2DC2 CG301      2.1000  2   180.00 ! RETINOL MECH
CG2DC3 CG2DC1 CG2DC2 CG301      0.2200  3     0.00 ! RETINOL MECH
CG2DC3 CG2DC1 CG2DC2 CG301      0.2500  5   180.00 ! RETINOL MECH
CG2DC3 CG2DC1 CG2DC2 CG301      0.1000  6     0.00 ! RETINOL MECH
CG2DC3 CG2DC1 CG2DC2 CG331      1.1000  1   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC3 CG2DC1 CG2DC2 CG331      0.7000  2   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC3 CG2DC1 CG2DC2 NG2P1      0.5000  1     0.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC3 CG2DC1 CG2DC2 NG2P1      2.2000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC3 CG2DC1 CG2DC2 NG2P1      1.1000  3     0.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC3 CG2DC1 CG2DC2 NG2P1      0.6000  4     0.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC3 CG2DC1 CG2DC2 HGA4       1.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2DC3 CG2DC1 CG2DC2 HGR52      1.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
CG301  CG2DC1 CG2DC2 CG2DC2     0.9000  1     0.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC2     2.1000  2   180.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC2     0.2200  3     0.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC2     0.2500  5   180.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC2     0.1000  6     0.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC3     0.9000  1     0.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC3     2.1000  2   180.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC3     0.2200  3     0.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC3     0.2500  5   180.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 CG2DC3     0.1000  6     0.00 ! RETINOL MECH
CG301  CG2DC1 CG2DC2 HGA4       1.0000  2   180.00 ! RETINOL MECH
CG331  CG2DC1 CG2DC2 CG2DC2     1.1000  1   180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene
CG331  CG2DC1 CG2DC2 CG2DC2     0.7000  2   180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene
CG331  CG2DC1 CG2DC2 CG2DC3     1.1000  1   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG331  CG2DC1 CG2DC2 CG2DC3     0.7000  2   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG331  CG2DC1 CG2DC2 HGA4       1.0000  2   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
NG2P1  CG2DC1 CG2DC2 CG2DC3     0.5000  1     0.00 ! RETINOL SCH3, Schiff's base, protonated
NG2P1  CG2DC1 CG2DC2 CG2DC3     2.2000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
NG2P1  CG2DC1 CG2DC2 CG2DC3     1.1000  3     0.00 ! RETINOL SCH3, Schiff's base, protonated
NG2P1  CG2DC1 CG2DC2 CG2DC3     0.6000  4     0.00 ! RETINOL SCH3, Schiff's base, protonated
NG2P1  CG2DC1 CG2DC2 HGA4       1.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
HGA4   CG2DC1 CG2DC2 CG2D2O     1.0000  2   180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy
HGA4   CG2DC1 CG2DC2 CG2DC2     1.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
HGA4   CG2DC1 CG2DC2 CG2DC3     1.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
HGA4   CG2DC1 CG2DC2 CG301      1.0000  2   180.00 ! RETINOL MECH
HGA4   CG2DC1 CG2DC2 CG331      1.0000  2   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
HGA4   CG2DC1 CG2DC2 NG2P1      1.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
HGA4   CG2DC1 CG2DC2 HGA4       0.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
HGA4   CG2DC1 CG2DC2 HGR52      0.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
HGR52  CG2DC1 CG2DC2 CG2DC3     1.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
HGR52  CG2DC1 CG2DC2 HGA4       0.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC2 CG2DC1 CG2DC3 HGA5       5.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2O3  CG2DC1 CG2DC3 HGA5       4.2000  2   180.00 ! RETINOL PRAC
CG2O4  CG2DC1 CG2DC3 HGA5       3.2000  2   180.00 ! RETINOL PRAL unmodified
CG2O5  CG2DC1 CG2DC3 HGA5       3.2000  2   180.00 ! BEON, butenone; from PRAL, acrolein; mcs
CG2R61 CG2DC1 CG2DC3 HGA5       3.5000  2   180.00 ! STYR, styrene, xxwy & oashi
CG331  CG2DC1 CG2DC3 HGA5       5.2000  2   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
HGA4   CG2DC1 CG2DC3 HGA5       5.2000  2   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2D1O CG2DC1 CG2O1  NG2S2      1.1000  1   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2D1O CG2DC1 CG2O1  NG2S2      1.9500  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2D1O CG2DC1 CG2O1  OG2D1      0.3000  1     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2D1O CG2DC1 CG2O1  OG2D1      1.9500  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2DC1 CG2DC1 CG2O1  NG2S1      0.7000  1     0.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  NG2S1      1.2000  2   180.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  NG2S1      0.1000  3     0.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  NG2S1      0.1500  4     0.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  OG2D1      0.7000  1   180.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  OG2D1      1.2000  2   180.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  OG2D1      0.1000  3   180.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O1  OG2D1      0.2000  4     0.00 ! RETINOL CROT
CG321  CG2DC1 CG2O1  NG2S2      0.5000  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC1 CG2O1  NG2S2      0.3500  3   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC1 CG2O1  NG2S2      0.4000  6     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC1 CG2O1  OG2D1      1.0000  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC1 CG2O1  OG2D1      1.0000  3     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC1 CG2O1  OG2D1      0.4000  6     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
HGA4   CG2DC1 CG2O1  NG2S1      0.3000  3   180.00 ! RETINOL CROT
HGA4   CG2DC1 CG2O1  OG2D1      0.3000  3   180.00 ! RETINOL CROT
CG2DC1 CG2DC1 CG2O3  OG2D2      1.3000  2   180.00 ! RETINOL PRAC
CG2DC3 CG2DC1 CG2O3  OG2D2      1.3000  2   180.00 ! RETINOL PRAC
HGA4   CG2DC1 CG2O3  OG2D2      0.0000  2   180.00 ! RETINOL PRAC
CG2DC1 CG2DC1 CG2O4  OG2D1      1.0000  2   180.00 ! RETINOL PRAL unmodified
CG2DC1 CG2DC1 CG2O4  HGR52      3.2000  2   180.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC1 CG2O4  OG2D1      1.0000  2   180.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC1 CG2O4  HGR52      3.2000  2   180.00 ! RETINOL PRAL unmodified
HGA4   CG2DC1 CG2O4  OG2D1      0.0000  2   180.00 ! RETINOL PRAL unmodified
HGA4   CG2DC1 CG2O4  HGR52      0.0000  2   180.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC1 CG2O5  CG331      1.4000  2   180.00 ! BEON, butenone, kevo
CG2DC3 CG2DC1 CG2O5  OG2D3      1.4000  2   180.00 ! BEON, butenone, kevo
HGA4   CG2DC1 CG2O5  CG331      0.0000  2   180.00 ! BEON, butenone, from PRAL, acrolein; mcs
HGA4   CG2DC1 CG2O5  OG2D3      0.0000  2   180.00 ! BEON, butenone, from PRAL, acrolein; mcs
CG2DC3 CG2DC1 CG2R61 CG2R61     0.7500  2   180.00 ! STYR, styrene, xxwy & oashi
CG2DC3 CG2DC1 CG2R61 CG2R61     0.1900  4     0.00 ! STYR, styrene, xxwy & oashi
NG2D1  CG2DC1 CG2R61 CG2R61     1.6000  2   180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
HGA4   CG2DC1 CG2R61 CG2R61     0.6000  2   180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
CG2DC1 CG2DC1 CG301  CG321      0.5000  2     0.00 ! RETINOL TMCH
CG2DC1 CG2DC1 CG301  CG321      0.3000  3     0.00 ! RETINOL TMCH
CG2DC1 CG2DC1 CG301  CG331      0.5000  2     0.00 ! RETINOL TMCH
CG2DC1 CG2DC1 CG301  CG331      0.4000  3     0.00 ! RETINOL TMCH
CG2DC2 CG2DC1 CG301  CG321      0.3000  3     0.00 ! RETINOL MECH
CG2DC2 CG2DC1 CG301  CG331      0.3000  3     0.00 ! RETINOL MECH
CG2D1O CG2DC1 CG321  CG2D1      0.0000  3   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2D1O CG2DC1 CG321  HGA2       0.0000  3   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2DC1 CG2DC1 CG321  CG321      0.5000  2     0.00 ! RETINOL TMCH
CG2DC1 CG2DC1 CG321  CG321      0.3000  3     0.00 ! RETINOL TMCH
CG2DC1 CG2DC1 CG321  OG311      1.9000  1   180.00 ! RETINOL PROL
CG2DC1 CG2DC1 CG321  OG311      0.4000  2   180.00 ! RETINOL PROL
CG2DC1 CG2DC1 CG321  OG311      0.6000  3   180.00 ! RETINOL PROL
CG2DC1 CG2DC1 CG321  OG3R60     0.7000  3     0.00 ! PY02, 2h-pyran
CG2DC1 CG2DC1 CG321  HGA2       0.0300  3     0.00 ! RETINOL PROL
CG2O1  CG2DC1 CG321  CG2D1      0.0000  3     0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2O1  CG2DC1 CG321  HGA2       0.0000  3     0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG331  CG2DC1 CG321  CG321      0.1900  3     0.00 ! RETINOL TMCH
CG331  CG2DC1 CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
HGA4   CG2DC1 CG321  OG311      0.2000  3     0.00 ! RETINOL PROL
HGA4   CG2DC1 CG321  OG3R60     0.2000  3     0.00 ! PY02, 2h-pyran; re-initialized from PROL, 3-propenol; kevo
HGA4   CG2DC1 CG321  HGA2       0.2000  3     0.00 ! RETINOL PROL
CG2DC1 CG2DC1 CG331  HGA3       0.3000  3   180.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0 --> 180 to fix minimum @@@@@
CG2DC2 CG2DC1 CG331  HGA3       0.3000  3   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC3 CG2DC1 CG331  HGA3       0.3000  3     0.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene
CG321  CG2DC1 CG331  HGA3       0.1600  3     0.00 ! RETINOL MECH
CG331  CG2DC1 CG331  HGA3       0.3000  3     0.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene
HGA4   CG2DC1 CG331  HGA3       0.0000  3     0.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0.3 --> 0.0 to fix planarity around CG2DCx @@@@@
CG2R61 CG2DC1 NG2D1  NG2S1     12.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
HGA4   CG2DC1 NG2D1  NG2S1      4.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC2 CG2DC1 NG2P1  CG334      7.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC2 CG2DC1 NG2P1  HGP2       5.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
HGR52  CG2DC1 NG2P1  CG334      8.5000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGR52  CG2DC1 NG2P1  HGP2       5.0000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
CG2DC1 CG2DC2 CG2DC2 CG2DC1     0.5600  1   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC2 CG2DC2 CG2DC1     7.0000  2   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2DC1 CG2DC2 CG2DC2 CG2O1      0.5600  1   180.00 ! RETINOL FRET
CG2DC1 CG2DC2 CG2DC2 CG2O1      7.0000  2   180.00 ! RETINOL FRET
CG2DC1 CG2DC2 CG2DC2 CG2O3      0.5600  1   180.00 ! RETINOL PRAC
CG2DC1 CG2DC2 CG2DC2 CG2O3      7.0000  2   180.00 ! RETINOL PRAC
CG2DC1 CG2DC2 CG2DC2 CG2O4      0.5600  1   180.00 ! RETINOL RTAL unmodified
CG2DC1 CG2DC2 CG2DC2 CG2O4      7.0000  2   180.00 ! RETINOL RTAL unmodified
CG2DC1 CG2DC2 CG2DC2 CG321      0.5600  1   180.00 ! RETINOL MECH
CG2DC1 CG2DC2 CG2DC2 CG321      7.0000  2   180.00 ! RETINOL MECH
CG2DC1 CG2DC2 CG2DC2 CG331      0.5600  1   180.00 ! RETINOL 13DP, 1,3-Pentadiene
CG2DC1 CG2DC2 CG2DC2 CG331      7.0000  2   180.00 ! RETINOL 13DP, 1,3-Pentadiene
CG2DC1 CG2DC2 CG2DC2 HGA4       5.2000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2O1  CG2DC2 CG2DC2 CG331      0.5600  1   180.00 ! RETINOL CROT
CG2O1  CG2DC2 CG2DC2 CG331      7.0000  2   180.00 ! RETINOL CROT
CG2O3  CG2DC2 CG2DC2 CG331      0.5600  1   180.00 ! RETINOL PRAC
CG2O3  CG2DC2 CG2DC2 CG331      7.0000  2   180.00 ! RETINOL PRAC
CG2O4  CG2DC2 CG2DC2 CG331      0.5600  1   180.00 ! RETINOL RTAL
CG2O4  CG2DC2 CG2DC2 CG331      7.0000  2   180.00 ! RETINOL RTAL Kenno: 0.5 -> 7.0 for the sake of transferability
CG301  CG2DC2 CG2DC2 CG321     10.0000  2   180.00 ! RETINOL TMCH
CG301  CG2DC2 CG2DC2 CG331     10.0000  2   180.00 ! RETINOL MECH
CG321  CG2DC2 CG2DC2 CG331     10.0000  2   180.00 ! RETINOL BTE2, 2-butene
CG321  CG2DC2 CG2DC2 HGA4       5.2000  2   180.00 ! PY02, 2h-pyran; re-initialized from BTE2, 2-butene; kevo
CG331  CG2DC2 CG2DC2 HGA4       5.2000  2   180.00 ! RETINOL BTE2, 2-butene
HGA4   CG2DC2 CG2DC2 HGA4       5.2000  2   180.00 ! RETINOL BTE2, 2-butene
CG2DC1 CG2DC2 CG2DC3 HGA5       5.0000  2   180.00 ! RETINOL 13DB, 1,3-Butadiene
CG2O3  CG2DC2 CG2DC3 HGA5       4.2000  2   180.00 ! RETINOL PRAC
CG2O4  CG2DC2 CG2DC3 HGA5       3.2000  2   180.00 ! RETINOL PRAL unmodified
CG2O5  CG2DC2 CG2DC3 HGA5       3.2000  2   180.00 ! BEON, butenone; from PRAL, acrolein; mcs
CG2R61 CG2DC2 CG2DC3 HGA5       3.5000  2   180.00 ! STYR, styrene, xxwy & oashi
CG331  CG2DC2 CG2DC3 HGA5       5.2000  2   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
HGA4   CG2DC2 CG2DC3 HGA5       5.2000  2   180.00 ! RETINOL HEP3, 1,3,5-heptatriene
CG2D2O CG2DC2 CG2O1  NG2S2      1.1000  1   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2D2O CG2DC2 CG2O1  NG2S2      1.9500  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2D2O CG2DC2 CG2O1  OG2D1      0.3000  1     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2D2O CG2DC2 CG2O1  OG2D1      1.9500  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG2DC2 CG2DC2 CG2O1  NG2S1      0.7000  1     0.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  NG2S1      1.2000  2   180.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  NG2S1      0.1000  3     0.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  NG2S1      0.1500  4     0.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  OG2D1      0.7000  1   180.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  OG2D1      1.2000  2   180.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  OG2D1      0.1000  3   180.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O1  OG2D1      0.2000  4     0.00 ! RETINOL CROT
CG321  CG2DC2 CG2O1  NG2S2      0.5000  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC2 CG2O1  NG2S2      0.3500  3   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC2 CG2O1  NG2S2      0.4000  6     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC2 CG2O1  OG2D1      1.0000  2   180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC2 CG2O1  OG2D1      1.0000  3     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
CG321  CG2DC2 CG2O1  OG2D1      0.4000  6     0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95
HGA4   CG2DC2 CG2O1  NG2S1      0.3000  3   180.00 ! RETINOL CROT
HGA4   CG2DC2 CG2O1  OG2D1      0.3000  3   180.00 ! RETINOL CROT
CG2DC2 CG2DC2 CG2O3  OG2D2      1.3000  2   180.00 ! RETINOL PRAC
CG2DC3 CG2DC2 CG2O3  OG2D2      1.3000  2   180.00 ! RETINOL PRAC
HGA4   CG2DC2 CG2O3  OG2D2      0.0000  2   180.00 ! RETINOL PRAC
CG2DC2 CG2DC2 CG2O4  OG2D1      1.0000  2   180.00 ! RETINOL PRAL unmodified
CG2DC2 CG2DC2 CG2O4  HGR52      3.2000  2   180.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC2 CG2O4  OG2D1      1.0000  2   180.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC2 CG2O4  HGR52      3.2000  2   180.00 ! RETINOL PRAL unmodified
HGA4   CG2DC2 CG2O4  OG2D1      0.0000  2   180.00 ! RETINOL PRAL unmodified
HGA4   CG2DC2 CG2O4  HGR52      0.0000  2   180.00 ! RETINOL PRAL unmodified
CG2DC3 CG2DC2 CG2O5  CG331      1.4000  2   180.00 ! BEON, butenone, kevo
CG2DC3 CG2DC2 CG2O5  OG2D3      1.4000  2   180.00 ! BEON, butenone, kevo
HGA4   CG2DC2 CG2O5  CG331      0.0000  2   180.00 ! BEON, butenone, from PRAL, acrolein; mcs
HGA4   CG2DC2 CG2O5  OG2D3      0.0000  2   180.00 ! BEON, butenone, from PRAL, acrolein; mcs
CG2DC3 CG2DC2 CG2R61 CG2R61     0.7500  2   180.00 ! STYR, styrene, xxwy & oashi
CG2DC3 CG2DC2 CG2R61 CG2R61     0.1900  4     0.00 ! STYR, styrene, xxwy & oashi
NG2D1  CG2DC2 CG2R61 CG2R61     1.6000  2   180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
HGA4   CG2DC2 CG2R61 CG2R61     0.6000  2   180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo
CG2DC1 CG2DC2 CG301  CG321      0.3000  3     0.00 ! RETINOL MECH
CG2DC1 CG2DC2 CG301  CG331      0.3000  3     0.00 ! RETINOL MECH
CG2DC2 CG2DC2 CG301  CG321      0.5000  2     0.00 ! RETINOL TMCH
CG2DC2 CG2DC2 CG301  CG321      0.3000  3     0.00 ! RETINOL TMCH
CG2DC2 CG2DC2 CG301  CG331      0.5000  2     0.00 ! RETINOL TMCH
CG2DC2 CG2DC2 CG301  CG331      0.4000  3     0.00 ! RETINOL TMCH
CG2D2O CG2DC2 CG321  CG2D1      0.0000  3   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2D2O CG2DC2 CG321  HGA2       0.0000  3   180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2DC2 CG2DC2 CG321  CG321      0.5000  2     0.00 ! RETINOL TMCH
CG2DC2 CG2DC2 CG321  CG321      0.3000  3     0.00 ! RETINOL TMCH
CG2DC2 CG2DC2 CG321  OG311      1.9000  1   180.00 ! RETINOL PROL
CG2DC2 CG2DC2 CG321  OG311      0.4000  2   180.00 ! RETINOL PROL
CG2DC2 CG2DC2 CG321  OG311      0.6000  3   180.00 ! RETINOL PROL
CG2DC2 CG2DC2 CG321  OG3R60     0.7000  3     0.00 ! PY02, 2h-pyran
CG2DC2 CG2DC2 CG321  HGA2       0.0300  3     0.00 ! RETINOL PROL
CG2O1  CG2DC2 CG321  CG2D1      0.0000  3     0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG2O1  CG2DC2 CG321  HGA2       0.0000  3     0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize
CG331  CG2DC2 CG321  CG321      0.1900  3     0.00 ! RETINOL TMCH
CG331  CG2DC2 CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
HGA4   CG2DC2 CG321  OG311      0.2000  3     0.00 ! RETINOL PROL
HGA4   CG2DC2 CG321  OG3R60     0.2000  3     0.00 ! PY02, 2h-pyran; re-initialized from PROL, 3-propenol; kevo
HGA4   CG2DC2 CG321  HGA2       0.2000  3     0.00 ! RETINOL PROL
CG2DC1 CG2DC2 CG331  HGA3       0.3000  3   180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene
CG2DC2 CG2DC2 CG331  HGA3       0.3000  3   180.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0 --> 180 to fix minimum @@@@@
CG2DC3 CG2DC2 CG331  HGA3       0.3000  3     0.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene
CG321  CG2DC2 CG331  HGA3       0.1600  3     0.00 ! RETINOL MECH
CG331  CG2DC2 CG331  HGA3       0.3000  3     0.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene
HGA4   CG2DC2 CG331  HGA3       0.0000  3     0.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0.3 --> 0.0 to fix planarity around CG2DCx @@@@@
CG2R61 CG2DC2 NG2D1  NG2S1     12.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
HGA4   CG2DC2 NG2D1  NG2S1      4.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC1 CG2DC2 NG2P1  CG334      7.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
CG2DC1 CG2DC2 NG2P1  HGP2       5.0000  2   180.00 ! RETINOL SCH3, Schiff's base, protonated
HGR52  CG2DC2 NG2P1  CG334      8.5000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGR52  CG2DC2 NG2P1  HGP2       5.0000  2   180.00 ! RETINOL SCH2, Schiff's base, protonated
NG311  CG2N1  NG2D1  HGP1       5.2000  2   180.00 ! MGU2, methylguanidine2
NG321  CG2N1  NG2D1  CG331      6.5000  2   180.00 ! MGU1, methylguanidine
NG321  CG2N1  NG2D1  HGP1       5.2000  2   180.00 ! MGU2, methylguanidine2
NG2P1  CG2N1  NG2P1  CG324      2.2500  2   180.00 ! PROT 9.0->2.25 GUANIDINIUM (KK)
NG2P1  CG2N1  NG2P1  CG334      2.2500  2   180.00 ! PROT 9.0->2.25 GUANIDINIUM (KK)
NG2P1  CG2N1  NG2P1  HGP2       2.2500  2   180.00 ! PROT 9.0->2.25 GUANIDINIUM (KK)
NG2D1  CG2N1  NG311  CG331      0.5000  2   180.00 ! MGU2, methylguanidine2
NG2D1  CG2N1  NG311  HGPAM1     2.8000  2   180.00 ! MGU2, methylguanidine2 kevo: 3 --> 2 (counteracting forces). May benefit optimization.
NG321  CG2N1  NG311  CG331      0.5000  2   180.00 ! MGU2, methylguanidine2
NG321  CG2N1  NG311  HGPAM1     2.8000  2   180.00 ! MGU2, methylguanidine2 kevo: 3 --> 2 (counteracting forces). May benefit optimization.
NG2D1  CG2N1  NG321  HGPAM2     0.2000  2   180.00 ! MGU1, methylguanidine; MGU2, methylguanidine2 kevo: new. Needs to be further optimized.
NG2D1  CG2N1  NG321  HGPAM2     0.1500  6     0.00 ! MGU1, methylguanidine; MGU2, methylguanidine2 kevo: new. Needs to be further optimized.
NG311  CG2N1  NG321  HGPAM2     0.2000  2   180.00 ! MGU2, methylguanidine2 kevo: new. Needs to be further optimized.
NG311  CG2N1  NG321  HGPAM2     0.1500  6     0.00 ! MGU2, methylguanidine2 kevo: new. Needs to be further optimized.
NG321  CG2N1  NG321  HGPAM2     0.2000  2   180.00 ! MGU1, methylguanidine kevo: new. Needs to be further optimized.
NG321  CG2N1  NG321  HGPAM2     0.1500  6     0.00 ! MGU1, methylguanidine kevo: new. Needs to be further optimized.
NG2P1  CG2N2  CG2R61 CG2R61     0.8200  2   180.00 ! BAMI, benzamidinium, sz (verified by pram)
NG2P1  CG2N2  CG2R61 CG2R61     0.2900  4     0.00 ! BAMI, benzamidinium, sz (verified by pram)
NG2P1  CG2N2  CG2R61 CG2R61     0.0900  6     0.00 ! BAMI, benzamidinium, sz (verified by pram)
NG2P1  CG2N2  CG331  HGA3       0.2500  3     0.00 ! AMDN, amidinium amidinium, mp2 scan, pram
NG321  CG2N2  NG2D1  CG321      6.5000  2   180.00 ! MT2A , from NG321 CG2N1 NG2D1 CG331, fylin
SG311  CG2N2  NG2D1  CG321      2.3600  1   180.00 ! MT2A, fylin
SG311  CG2N2  NG2D1  CG321      2.0800  2   180.00 ! MT2A, fylin
SG311  CG2N2  NG2D1  CG321      0.0600  3     0.00 ! MT2A, fylin
SG311  CG2N2  NG2D1  CG321      1.0700  4   180.00 ! MT2A, fylin
SG311  CG2N2  NG2D1  CG321      0.2800  6     0.00 ! MT2A, fylin
CG2R61 CG2N2  NG2P1  HGP2       2.0000  2   180.00 ! BAMI, benzamidinium, mp2 scan, pram
CG331  CG2N2  NG2P1  HGP2       3.5000  2   180.00 ! AMDN, amidinium, mp2 scan, pram
NG2P1  CG2N2  NG2P1  HGP2       3.5000  2   180.00 ! AMDN, amidinium, mp2 scan, pram
NG2D1  CG2N2  NG321  HGPAM2     0.2000  2   180.00 ! MT2A , from NG2D1 CG2N1 NG321 HGPAM2, fylin
NG2D1  CG2N2  NG321  HGPAM2     0.1500  6     0.00 ! MT2A , from NG2D1 CG2N1 NG321 HGPAM2, fylin
SG311  CG2N2  NG321  HGPAM2     0.0200  1   180.00 ! MT2A, fylin
SG311  CG2N2  NG321  HGPAM2     2.8700  2   180.00 ! MT2A, fylin
SG311  CG2N2  NG321  HGPAM2     0.1200  3     0.00 ! MT2A, fylin
SG311  CG2N2  NG321  HGPAM2     0.2000  4   180.00 ! MT2A, fylin
SG311  CG2N2  NG321  HGPAM2     0.2000  6   180.00 ! MT2A, fylin
NG2D1  CG2N2  SG311  CG321      1.1200  2   180.00 ! DH3T, fylin
NG2D1  CG2N2  SG311  CG331      1.1200  2   180.00 ! MT2A, fylin
NG321  CG2N2  SG311  CG321      0.6400  1   180.00 ! DH3T, fylin 
NG321  CG2N2  SG311  CG321      1.1200  2   180.00 ! DH3T, fylin 
NG321  CG2N2  SG311  CG321      0.3300  4     0.00 ! DH3T, fylin
NG321  CG2N2  SG311  CG331      0.6400  1   180.00 ! MT2A, fylin
NG321  CG2N2  SG311  CG331      1.1200  2   180.00 ! MT2A, fylin
NG321  CG2N2  SG311  CG331      0.3300  4     0.00 ! MT2A, fylin
NG2S1  CG2O1  CG2R61 CG2R61     1.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
NG2S1  CG2O1  CG2R61 CG2RC0     1.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
NG2S2  CG2O1  CG2R61 CG2R61     1.0000  2   180.00 ! 3NAP, nicotinamide (PYRIDINE pyr-CONH2), yin
OG2D1  CG2O1  CG2R61 CG2R61     1.0000  2   180.00 ! 3NAP, nicotinamide (PYRIDINE pyr-CONH2), yin
OG2D1  CG2O1  CG2R61 CG2RC0     1.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
NG2S2  CG2O1  CG2R62 CG2R62     0.3500  1   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
NG2S2  CG2O1  CG2R62 CG2R62     0.6200  2     0.00 ! NA nad/ppi, jjp1/adm jr. 7/95
OG2D1  CG2O1  CG2R62 CG2R62     2.3800  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
NG2S0  CG2O1  CG311  CG311      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG311  CG321      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG311  CG323      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG311  CG331      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG311  NG2S1      0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG311  HGA1       0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG311  CG311      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG311  CG321      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG311  CG323      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG311  CG331      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG311  NG2S1      0.6000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93
NG2S1  CG2O1  CG311  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
NG2S2  CG2O1  CG311  CG311      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG311  CG321      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG311  CG323      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG311  CG331      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG311  NG2S1      0.6000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93
NG2S2  CG2O1  CG311  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
OG2D1  CG2O1  CG311  CG311      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG311  CG321      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG311  CG323      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG311  CG331      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG311  NG2S1      0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
OG2D1  CG2O1  CG311  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
NG2S0  CG2O1  CG314  CG311      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG314  CG321      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG314  CG323      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG314  CG331      0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG314  NG3P3      0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG314  HGA1       0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG314  CG311      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG314  CG321      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG314  CG323      0.0000  1     0.00 ! NOT OPTIMIZED! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG314  CG331      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S1  CG2O1  CG314  NG3P3      0.6000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93
NG2S1  CG2O1  CG314  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
NG2S2  CG2O1  CG314  CG311      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG314  CG321      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG314  CG323      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG314  CG331      0.0000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK)
NG2S2  CG2O1  CG314  NG3P3      0.6000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93
NG2S2  CG2O1  CG314  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
OG2D1  CG2O1  CG314  CG311      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG314  CG321      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG314  CG323      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG314  CG331      1.4000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
OG2D1  CG2O1  CG314  NG3P3      0.0000  1     0.00 ! PROT Backbone parameter set made complete RLD 8/8/90
OG2D1  CG2O1  CG314  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
NG2S0  CG2O1  CG321  CG331      1.5000  1     0.00 ! DMPR, dimethylpropanamide, mnoon
NG2S0  CG2O1  CG321  NG2S1      0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG321  HGA2       0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG321  CG321      0.0000  1     0.00 ! PROT from NG2S1  CG2O1  CG311  CT2, for lactams, adm jr.
NG2S1  CG2O1  CG321  NG2S1      0.6000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93
NG2S1  CG2O1  CG321  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
NG2S1  CG2O1  CG321  HGA2       0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
NG2S2  CG2O1  CG321  CG311      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
NG2S2  CG2O1  CG321  CG314      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
NG2S2  CG2O1  CG321  CG321      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
NG2S2  CG2O1  CG321  CG331      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
NG2S2  CG2O1  CG321  NG2S1      0.6000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93
NG2S2  CG2O1  CG321  HGA2       0.0000  3   180.00 ! PROT adm jr., 8/13/90  geometry and vibrations
OG2D1  CG2O1  CG321  CG311      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D1  CG2O1  CG321  CG314      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D1  CG2O1  CG321  CG321      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D1  CG2O1  CG321  CG331      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D1  CG2O1  CG321  NG2S1      0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
OG2D1  CG2O1  CG321  HGA2       0.0000  3   180.00 ! PROT adm jr., 8/13/90  geometry and vibrations
NG2S0  CG2O1  CG324  NG3P3      0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG324  HGA2       0.0000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG324  NG3P3      0.4000  1     0.00 ! PROT adm jr. 3/24/92, for PRES GLYP
NG2S1  CG2O1  CG324  HGA2       0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
NG2S2  CG2O1  CG324  NG3P3      0.4000  1     0.00 ! PROT adm jr. 3/24/92, for PRES GLYP
NG2S2  CG2O1  CG324  HGA2       0.0000  3   180.00 ! PROT adm jr., 8/13/90  geometry and vibrations
OG2D1  CG2O1  CG324  NG3P3      0.0000  1     0.00 ! PROT Backbone parameter set made complete RLD 8/8/90
OG2D1  CG2O1  CG324  HGA2       0.0000  3   180.00 ! PROT adm jr., 8/13/90  geometry and vibrations
NG2S0  CG2O1  CG331  HGA3       0.0000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG331  HGA3       0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
NG2S2  CG2O1  CG331  HGA3       0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
OG2D1  CG2O1  CG331  HGA3       0.0000  3   180.00 ! PROT adm jr., 8/13/90  geometry and vibrations
NG2S0  CG2O1  CG3C51 CG3C52     0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C51 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C51 NG2S0      0.3000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C51 NG2S0     -0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C51 HGA1       0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C51 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C51 CG3C52     0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C51 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C51 NG2S0      0.3000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C51 NG2S0     -0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C51 HGA1       0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C51 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C51 CG3C52     0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C51 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C51 NG2S0      0.3000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C51 NG2S0     -0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C51 HGA1       0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C51 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C51 CG3C52     0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C51 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C51 NG2S0     -0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C51 HGA1       0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C51 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C53 CG3C52     0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C53 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C53 NG3P2      0.3000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C53 HGA1       0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG2O1  CG3C53 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C53 CG3C52     0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C53 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C53 NG3P2      0.3000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C53 HGA1       0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S1  CG2O1  CG3C53 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C53 CG3C52     0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C53 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C53 NG3P2      0.3000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C53 HGA1       0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S2  CG2O1  CG3C53 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C53 CG3C52     0.4000  1   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C53 CG3C52     0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C53 NG3P2      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C53 HGA1       0.4000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  CG3C53 HGA1       0.6000  2     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG314  CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG314  CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG314  CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG314  CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG321  CG2O1  NG2S0  CG331      2.6000  2   180.00 ! DMPR, dimethylpropanamide; from DMF, Dimethylformamide; kevo
CG321  CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG321  CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG321  CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG321  CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG324  CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG324  CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG324  CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG324  CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG331  CG2O1  NG2S0  CG331      2.6000  2   180.00 ! DMF, Dimethylformamide, xxwy
CG331  CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG331  CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG331  CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG331  CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  NG2S0  CG331      2.6000  2   180.00 ! DMF, Dimethylformamide, xxwy
OG2D1  CG2O1  NG2S0  CG3C51     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  NG2S0  CG3C51     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  NG2S0  CG3C52     2.7500  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  NG2S0  CG3C52     0.3000  4     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGR52  CG2O1  NG2S0  CG331      2.6000  2   180.00 ! DMF, Dimethylformamide, xxwy
CG2DC1 CG2O1  NG2S1  CG2R61     1.6000  1     0.00 ! RETINOL FRET
CG2DC1 CG2O1  NG2S1  CG2R61     2.5000  2   180.00 ! RETINOL FRET
CG2DC1 CG2O1  NG2S1  CG331      1.6000  1     0.00 ! RETINOL CROT
CG2DC1 CG2O1  NG2S1  CG331      2.5000  2   180.00 ! RETINOL CROT
CG2DC1 CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! RETINOL CROT
CG2DC2 CG2O1  NG2S1  CG2R61     1.6000  1     0.00 ! RETINOL FRET
CG2DC2 CG2O1  NG2S1  CG2R61     2.5000  2   180.00 ! RETINOL FRET
CG2DC2 CG2O1  NG2S1  CG331      1.6000  1     0.00 ! RETINOL CROT
CG2DC2 CG2O1  NG2S1  CG331      2.5000  2   180.00 ! RETINOL CROT
CG2DC2 CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! RETINOL CROT
CG2R61 CG2O1  NG2S1  CG321      1.6000  1     0.00 ! 3CPD, Gamma-3-Amide Pyridine Lysine CDCA Amide; from HDZ2, hydrazone model cmpd 2; cacha
CG2R61 CG2O1  NG2S1  CG321      4.0000  2   180.00 ! 3CPD, Gamma-3-Amide Pyridine Lysine CDCA Amide; from HDZ2, hydrazone model cmpd 2; cacha
CG2R61 CG2O1  NG2S1  NG2D1      1.6000  1     0.00 ! HDZ2, hydrazone model cmpd 2
CG2R61 CG2O1  NG2S1  NG2D1      4.0000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2R61 CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG311  CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG311  CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG311  CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG311  CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG311  CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG311  CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG311  CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG314  CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG314  CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG314  CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG314  CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG314  CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG314  CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG314  CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG321  CG2O1  NG2S1  CG2R61     1.6000  1     0.00 ! 3APP, Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha
CG321  CG2O1  NG2S1  CG2R61     2.5000  2   180.00 ! 3APP, Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha
CG321  CG2O1  NG2S1  CG2R64     1.6000  1     0.00 ! 2APP, Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha
CG321  CG2O1  NG2S1  CG2R64     2.5000  2   180.00 ! 2APP, Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha
CG321  CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG321  CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG321  CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG321  CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG321  CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT from CG321  CG2O1  NG2S1  CT2, adm jr. 10/21/96
CG321  CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT from CG321  CG2O1  NG2S1  CT2, adm jr. 10/21/96
CG321  CG2O1  NG2S1  NG2D1      0.9000  1     0.00 ! PMHA, hydrazone-containing model compound:, sz
CG321  CG2O1  NG2S1  NG2D1      3.5000  2   180.00 ! PMHA, hydrazone-containing model compound: HDZ1, hydrazone model cmpd, sz
CG321  CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG324  CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG324  CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG324  CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG324  CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG324  CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT from CG321  CG2O1  NG2S1  CT2, adm jr. 10/21/96
CG324  CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT from CG321  CG2O1  NG2S1  CT2, adm jr. 10/21/96
CG324  CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG331  CG2O1  NG2S1  CG2R61     1.6000  1     0.00 ! RETINOL PACP 1-fold added by kevo
CG331  CG2O1  NG2S1  CG2R61     2.5000  2   180.00 ! RETINOL PACP
CG331  CG2O1  NG2S1  CG2R64     1.6000  1     0.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
CG331  CG2O1  NG2S1  CG2R64     2.5000  2   180.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
CG331  CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG331  CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG331  CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT for acetylated GLY N-terminus, adm jr.
CG331  CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT for acetylated GLY N-terminus, adm jr.
CG331  CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT NMA cis/trans energy difference. (LK)
CG331  CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG331  CG2O1  NG2S1  NG2D1      0.9000  1     0.00 ! HDZ1, hydrazone model cmpd
CG331  CG2O1  NG2S1  NG2D1      3.5000  2   180.00 ! HDZ1, hydrazone model cmpd
CG331  CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG3C51 CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  CG311      1.6000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  CG321      1.6000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  CG331      1.6000  1     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  NG2S1  CG2R61     2.5000  2   180.00 ! RETINOL PACP
OG2D1  CG2O1  NG2S1  CG2R64     2.5000  2   180.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
OG2D1  CG2O1  NG2S1  CG311      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
OG2D1  CG2O1  NG2S1  CG321      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
OG2D1  CG2O1  NG2S1  CG331      2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
OG2D1  CG2O1  NG2S1  NG2D1      2.5000  2   180.00 ! HDZ1, hydrazone model cmpd
OG2D1  CG2O1  NG2S1  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG2DC1 CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2DC2 CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95
CG2R61 CG2O1  NG2S2  HGP1       1.0000  2   180.00 ! 3NAP, nicotamide (PYRIDINE pyr-CONH2), yin
CG2R62 CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG311  CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG314  CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK)
CG321  CG2O1  NG2S2  HGP1       1.4000  2   180.00 ! PROT adm jr. 4/10/91, acetamide update
CG324  CG2O1  NG2S2  HGP1       1.4000  2   180.00 ! PROT adm jr. 4/10/91, acetamide update
CG331  CG2O1  NG2S2  HGP1       1.4000  2   180.00 ! PROT adm jr. 4/10/91, acetamide update
CG3C51 CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG2O1  NG2S2  HGP1       2.5000  2   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O1  NG2S2  HGP1       1.4000  2   180.00 ! PROT adm jr. 4/10/91, acetamide update
HGR52  CG2O1  NG2S2  HGP1       1.4000  2   180.00 ! PROT, formamide
OG2D1  CG2O2  CG2R61 CG2R61     1.0250  2   180.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal
OG302  CG2O2  CG2R61 CG2R61     0.8500  2   180.00 ! MBOA, methylbenzoate, jal
OG311  CG2O2  CG2R61 CG2R61     1.0250  2   180.00 ! ZOIC, benzoic acid, jal
OG2D1  CG2O2  CG311  CG321      0.0500  6   180.00 ! AMGA, Alpha Methyl Tert Butyl Glu Acid, cacha, 05/06 ! corrected kevo, 01/08
OG2D1  CG2O2  CG311  NG2R53     0.0000  1     0.00 ! drug design project, xxwy
OG2D1  CG2O2  CG311  NG2S1      0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
OG2D1  CG2O2  CG311  HGA1       0.0000  3     0.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha, 03/06
OG302  CG2O2  CG311  CG321      0.0500  6   180.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha
OG302  CG2O2  CG311  NG2R53     0.0000  1     0.00 ! B5HE, B5H6 ethyl ester, xxwy
OG302  CG2O2  CG311  NG2S1      0.0000  1     0.00 ! AMGA, Alpha Methyl Glut Acid CDCA Amide, cacha, 05/06
OG302  CG2O2  CG311  HGA1       0.0000  1     0.00 ! AMGA, Alpha Methyl Glut Acid CDCA Amide, cacha, 05/06
OG311  CG2O2  CG311  CG321      0.0500  6   180.00 ! drug design project, xxwy
OG311  CG2O2  CG311  NG2R53     0.0000  1     0.00 ! drug design project, xxwy
OG311  CG2O2  CG311  HGA1       0.0500  6   180.00 ! drug design project, xxwy
OG2D1  CG2O2  CG321  CG311      0.0000  6   180.00 ! 576P, standard param [0.05 also acceptable]
OG2D1  CG2O2  CG321  CG321      0.0500  6   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  CG321  CG331      0.0500  6   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  CG321  NG321      0.0000  6   180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate
OG2D1  CG2O2  CG321  HGA2       0.0000  6   180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate; LIPID acetic Acid
OG302  CG2O2  CG321  CG321      0.5300  2   180.00 ! LIPID methyl propionate, 12/92
OG302  CG2O2  CG321  CG331     -0.1500  1   180.00 ! LIPID methyl propionate, 12/92
OG302  CG2O2  CG321  HGA2       0.0000  3     0.00 ! LIPID acetic Acid
OG311  CG2O2  CG321  CG311      0.0000  6   180.00 ! 576P, standard param [0.05 also acceptable]
OG311  CG2O2  CG321  NG321      0.0000  6   180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate
OG311  CG2O2  CG321  HGA2       0.0000  6   180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate
OG2D1  CG2O2  CG331  HGA3       0.0000  6   180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate; LIPID acetic Acid
OG302  CG2O2  CG331  HGA3       0.0000  3     0.00 ! LIPID acetic Acid
OG311  CG2O2  CG331  HGA3       0.0000  6   180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate
CG2R61 CG2O2  OG302  CG331      1.2500  1   180.00 ! MBOA, methylbenzoate, jal
CG2R61 CG2O2  OG302  CG331      1.5000  2   180.00 ! MBOA, methylbenzoate, jal
CG2R61 CG2O2  OG302  CG331      0.0500  6   180.00 ! MBOA, methylbenzoate, jal
CG311  CG2O2  OG302  CG301      2.0500  2   180.00 ! ATGM, GAMMA METHYL ALPHA TERT BUTYL GLU ACID CDCA AMIDE, cacha
CG311  CG2O2  OG302  CG321      2.0500  2   180.00 ! ABGA, ALPHA BENZYL GLU ACID CDCA AMIDE, cacha
CG311  CG2O2  OG302  CG331      2.0500  2   180.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha
CG321  CG2O2  OG302  CG301      2.0500  2   180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha
CG321  CG2O2  OG302  CG311      2.0500  2   180.00 ! LIPID methyl acetate
CG321  CG2O2  OG302  CG321      2.0500  2   180.00 ! LIPID methyl acetate ! corrected kevo, 01/08
CG321  CG2O2  OG302  CG331      2.0500  2   180.00 ! LIPID methyl acetate ! corrected kevo, 01/08
CG331  CG2O2  OG302  CG311      2.0500  2   180.00 ! LIPID methyl acetate
CG331  CG2O2  OG302  CG321      2.0500  2   180.00 ! LIPID methyl acetate
CG331  CG2O2  OG302  CG331      2.0500  2   180.00 ! LIPID methyl acetate ! corrected kevo, 01/08
OG2D1  CG2O2  OG302  CG301      0.9650  1   180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide !cacha,corrected kevo, 01/08
OG2D1  CG2O2  OG302  CG301      3.8500  2   180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide !cacha,corrected kevo, 01/08
OG2D1  CG2O2  OG302  CG311      0.9650  1   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  OG302  CG311      3.8500  2   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  OG302  CG321      0.9650  1   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  OG302  CG321      3.8500  2   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  OG302  CG331      0.9650  1   180.00 ! LIPID methyl acetate
OG2D1  CG2O2  OG302  CG331      3.8500  2   180.00 ! LIPID methyl acetate ! corrected kevo, 01/08
CG2R61 CG2O2  OG311  HGP1       0.9750  1   180.00 ! ZOIC, benzoic acid, jal
CG2R61 CG2O2  OG311  HGP1       2.7000  2   180.00 ! ZOIC, benzoic acid, jal
CG2R61 CG2O2  OG311  HGP1       0.0500  3   180.00 ! ZOIC, benzoic acid, jal
CG2R61 CG2O2  OG311  HGP1       0.2500  6   180.00 ! ZOIC, benzoic acid, jal
CG311  CG2O2  OG311  HGP1       2.0500  2   180.00 ! drug design project, xxwy
CG321  CG2O2  OG311  HGP1       2.0500  2   180.00 ! PROT adm jr, 10/17/90, acetic Acid C-Oh rotation barrier
CG331  CG2O2  OG311  HGP1       2.0500  2   180.00 ! PROT adm jr, 10/17/90, acetic Acid C-Oh rotation barrier
OG2D1  CG2O2  OG311  HGP1       2.0500  2   180.00 ! PROT adm jr, 10/17/90, acetic Acid C-Oh rotation barrier
HGR52  CG2O2  OG311  HGP1       3.4500  2   180.00 ! FORH, formic acid, xxwy
OG2D2  CG2O3  CG2O5  CG2R61     0.3000  2   180.00 ! BIPHENYL ANALOGS unmodified, peml
OG2D2  CG2O3  CG2O5  OG2D3      0.3000  2   180.00 ! BIPHENYL ANALOGS unmodified, peml
OG2D2  CG2O3  CG2R61 CG2R61     3.1000  2   180.00 ! BIPHENYL ANALOGS, peml
OG2D2  CG2O3  CG301  CG331      0.0500  6   180.00 ! AMOL, alpha-methoxy-lactic acid, og
OG2D2  CG2O3  CG301  OG301      0.5500  2   180.00 ! AMOL, alpha-methoxy-lactic acid, og
OG2D2  CG2O3  CG301  OG311      1.1100  2   180.00 ! AMOL, alpha-methoxy-lactic acid, og
OG2D2  CG2O3  CG311  CG2R61     0.0000  1     0.00 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha. Was 3.1 2 180 ==> reset by kevo. re-optimize!!!
OG2D2  CG2O3  CG311  CG311      0.0500  6   180.00 ! PROT C-terminal AA - standard parameter
OG2D2  CG2O3  CG311  CG321      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG311  CG331      0.0500  6   180.00 ! deleteme DELETEME (we want to use wildcarting)
OG2D2  CG2O3  CG311  NG2R53     0.0000  1     0.00 ! drug design project, xxwy
OG2D2  CG2O3  CG311  NG2S1      0.0000  6   180.00 ! GA, Glut Acid CDCA Amide, cacha
OG2D2  CG2O3  CG311  OG301      0.5500  2   180.00 ! og amop mp2/ccpvtz
OG2D2  CG2O3  CG311  HGA1       0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG314  CG311      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG314  CG321      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG314  CG331      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG314  NG3P3      3.2000  2   180.00 ! PROT adm jr. 4/17/94, zwitterionic glycine
OG2D2  CG2O3  CG314  HGA1       0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG321  CG311      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG321  CG314      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG321  CG321      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG321  CG331      0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG321  NG2S1      0.0500  6   180.00 ! GCA, Glycocholic Acid, cacha, 03/06
OG2D2  CG2O3  CG321  HGA2       0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG324  NG3P3      3.2000  2   180.00 ! PROT adm jr. 4/17/94, zwitterionic glycine
OG2D2  CG2O3  CG324  HGA2       0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG331  HGA3       0.0500  6   180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
OG2D2  CG2O3  CG3C51 CG3C52     0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D2  CG2O3  CG3C51 NG2S0      0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D2  CG2O3  CG3C51 HGA1       0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D2  CG2O3  CG3C53 CG3C52     0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D2  CG2O3  CG3C53 NG3P2      0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D2  CG2O3  CG3C53 HGA1       0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
OG2D1  CG2O4  CG2R61 CG2R61     1.0800  2   180.00 ! ALDEHYDE benzaldehyde unmodified
HGR52  CG2O4  CG2R61 CG2R61     1.0800  2   180.00 ! ALDEHYDE benzaldehyde unmodified
OG2D1  CG2O4  CG321  CG331      1.0500  1   180.00 ! ALDEHYDE propionaldehyde unmodified
OG2D1  CG2O4  CG321  CG331      0.4000  2   180.00 ! ALDEHYDE propionaldehyde unmodified
OG2D1  CG2O4  CG321  CG331      0.6000  3   180.00 ! ALDEHYDE propionaldehyde unmodified
OG2D1  CG2O4  CG321  CG331      0.1000  4   180.00 ! ALDEHYDE propionaldehyde unmodified
OG2D1  CG2O4  CG321  CLGA1      0.1000  1     0.00 ! ALDEHYDE chloracetaldehyde unmodified
OG2D1  CG2O4  CG321  CLGA1      1.0000  2   180.00 ! ALDEHYDE chloracetaldehyde unmodified
OG2D1  CG2O4  CG321  CLGA1      0.5500  3   180.00 ! ALDEHYDE chloracetaldehyde unmodified
OG2D1  CG2O4  CG321  HGA2       0.0000  3   180.00 ! PALD, Propionaldehyde, PROT adm jr. 3/19/92, from lipid methyl acetate (unmodified because this may not be analogous to AALD)
HGR52  CG2O4  CG321  CG331      0.0000  3   180.00 ! PALD, Propionaldehyde, PROT adm jr. 3/19/92, from lipid methyl acetate unmodified
HGR52  CG2O4  CG321  CLGA1      0.0000  3   180.00 ! CALD, Chloroacetaldehyde, PROT adm jr. 3/19/92, from lipid methyl acetate unmodified
HGR52  CG2O4  CG321  HGA2       0.0000  3   180.00 ! acetaldehyde, adm 11/08
OG2D1  CG2O4  CG331  HGA3       0.2000  3   180.00 ! AALD, acetaldehyde, adm 11/08
HGR52  CG2O4  CG331  HGA3       0.0000  3   180.00 ! acetaldehyde, adm 11/08
CG2O3  CG2O5  CG2R61 CG2R61     1.5850  2   180.00 ! BIPHENYL ANALOGS unmodified, peml; verified by mcs
CG311  CG2O5  CG2R61 CG2R61     1.5850  2   180.00 ! BIPHENYL ANALOGS unmodified, peml
CG321  CG2O5  CG2R61 CG2R61     0.2700  2   180.00 ! PHEK, phenyl ethyl ketone, mcs
CG331  CG2O5  CG2R61 CG2R61     0.2500  2   180.00 ! PHMK, phenyl methyl ketone, mcs
OG2D3  CG2O5  CG2R61 CG2R61     1.5850  2   180.00 ! BIPHENYL ANALOGS unmodified, peml; verified by mcs
CG2R61 CG2O5  CG311  OG311      0.0000  2   180.00 ! BIPHENYL ANALOGS unmodified, peml
CG2R61 CG2O5  CG311  OG312      0.0000  2     0.00 ! BIPHENYL ANALOGS unmodified, peml
CG2R61 CG2O5  CG311  HGA1       0.0000  1   180.00 ! BIPHENYL ANALOGS unmodified, peml
OG2D3  CG2O5  CG311  OG311      0.0000  2     0.00 ! reverted to BIPHENYL ANALOGS unmodified, peml
OG2D3  CG2O5  CG311  OG312      0.0000  2   180.00 ! reverted to BIPHENYL ANALOGS unmodified, peml
OG2D3  CG2O5  CG311  HGA1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) unmodified
CG2R61 CG2O5  CG321  CG331      0.4000  1     0.00 ! PHEK, phenyl ethyl ketone, mcs
CG2R61 CG2O5  CG321  CG331      0.1700  2   180.00 ! PHEK, phenyl ethyl ketone, mcs
CG2R61 CG2O5  CG321  CG331      0.1300  3   180.00 ! PHEK, phenyl ethyl ketone, mcs
CG2R61 CG2O5  CG321  CG331      0.1000  6   180.00 ! PHEK, phenyl ethyl ketone, mcs
CG2R61 CG2O5  CG321  HGA2       0.1000  3     0.00 ! PHEK, phenyl ethyl ketone; from 3ACP, 3-acetylpyridine; mcs
CG321  CG2O5  CG321  CG321      0.7500  1     0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
CG321  CG2O5  CG321  CG321      0.1800  2   180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
CG321  CG2O5  CG321  CG321      0.0650  3     0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
CG321  CG2O5  CG321  CG321      0.0300  6     0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
CG321  CG2O5  CG321  HGA2       0.1000  3     0.00 ! CHON, cyclohexanone; from ACO, acetone; yapol
CG331  CG2O5  CG321  CG331      0.7500  1     0.00 ! BTON, butanone, yapol
CG331  CG2O5  CG321  CG331      0.1800  2   180.00 ! BTON, butanone, yapol
CG331  CG2O5  CG321  CG331      0.0650  3     0.00 ! BTON, butanone, yapol
CG331  CG2O5  CG321  CG331      0.0300  6     0.00 ! BTON, butanone, yapol
CG331  CG2O5  CG321  HGA2       0.1000  3     0.00 ! BTON, butanone; from ACO, acetone; yapol
OG2D3  CG2O5  CG321  CG321      0.7500  1   180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
OG2D3  CG2O5  CG321  CG321      0.1800  2   180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
OG2D3  CG2O5  CG321  CG321      0.0650  3   180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
OG2D3  CG2O5  CG321  CG321      0.0300  6     0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol
OG2D3  CG2O5  CG321  CG331      0.7500  1   180.00 ! BTON, butanone, yapol
OG2D3  CG2O5  CG321  CG331      0.1800  2   180.00 ! BTON, butanone, yapol
OG2D3  CG2O5  CG321  CG331      0.0650  3   180.00 ! BTON, butanone, yapol
OG2D3  CG2O5  CG321  CG331      0.0300  6     0.00 ! BTON, butanone, yapol
OG2D3  CG2O5  CG321  HGA2       0.0000  3     0.00 ! BTON, butanone; from ACO, acetone; yapol
CG2DC1 CG2O5  CG331  HGA3       0.1000  3     0.00 ! BEON, butenone; from ACO, acetone; mcs
CG2DC2 CG2O5  CG331  HGA3       0.1000  3     0.00 ! BEON, butenone; from ACO, acetone; mcs
CG2R61 CG2O5  CG331  HGA3       0.1000  3     0.00 ! 3ACP, 3-acetylpyridine; reset by kevo to ketone, RIMP2/cc-pVTZ//MP2/6-31G(d), adm 11/08
CG321  CG2O5  CG331  HGA3       0.1000  3     0.00 ! BTON, butanone; from ACO, acetone; yapol
CG331  CG2O5  CG331  HGA3       0.1000  3     0.00 ! ketone, RIMP2/cc-pVTZ//MP2/6-31G(d), adm 11/08
OG2D3  CG2O5  CG331  HGA3       0.0000  3     0.00 ! 3ACP, ACO; ketone, RIMP2/cc-pVTZ//MP2/6-31G(d), adm 11/08
NG2S1  CG2O6  NG2S1  CG331      1.6000  1     0.00 ! S132R, from NMTU, pram
NG2S1  CG2O6  NG2S1  CG331      2.5000  2   180.00 ! S132R, from NMTU, pram
OG2D1  CG2O6  NG2S1  CG321      4.0000  2   180.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy
OG2D1  CG2O6  NG2S1  CG321      0.9500  4     0.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy
OG2D1  CG2O6  NG2S1  CG331      4.0000  2   180.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG2D1  CG2O6  NG2S1  CG331      0.9500  4     0.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG2D1  CG2O6  NG2S1  HGP1       0.0000  2   180.00 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo
OG302  CG2O6  NG2S1  CG321      4.0000  2   180.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy
OG302  CG2O6  NG2S1  CG321      0.9500  4     0.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy
OG302  CG2O6  NG2S1  CG331      4.0000  2   180.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG302  CG2O6  NG2S1  CG331      0.9500  4     0.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG302  CG2O6  NG2S1  HGP1       0.0000  2   180.00 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo
NG2S2  CG2O6  NG2S2  HGP1       1.5000  2   180.00 ! UREA, Urea
OG2D1  CG2O6  NG2S2  HGP1       1.4000  2   180.00 ! PROT adm jr. 4/10/91, acetamide update NOW UREA ==> re-optimize???
NG2S1  CG2O6  OG302  CG321      0.1500  1   180.00 ! DECB, diethyl carbamate, cacha & xxwy
NG2S1  CG2O6  OG302  CG321      2.2000  2   180.00 ! DECB, diethyl carbamate, cacha & xxwy
NG2S1  CG2O6  OG302  CG321      0.1000  3   180.00 ! DECB, diethyl carbamate, cacha & xxwy
NG2S1  CG2O6  OG302  CG331      0.2500  1     0.00 ! DMCB, dimethyl carbamate, cacha & xxwy
NG2S1  CG2O6  OG302  CG331      1.8500  2   180.00 ! DMCB, dimethyl carbamate, cacha & xxwy
NG2S1  CG2O6  OG302  CG331      0.1200  3   180.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG2D1  CG2O6  OG302  CG321      0.1500  1     0.00 ! DECB, diethyl carbamate, cacha & xxwy
OG2D1  CG2O6  OG302  CG321      2.2000  2   180.00 ! DECB, diethyl carbamate, cacha & xxwy
OG2D1  CG2O6  OG302  CG321      0.1000  3     0.00 ! DECB, diethyl carbamate, cacha & xxwy
OG2D1  CG2O6  OG302  CG331      0.2500  1   180.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG2D1  CG2O6  OG302  CG331      1.8500  2   180.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG2D1  CG2O6  OG302  CG331      0.1200  3     0.00 ! DMCB, dimethyl carbamate, cacha & xxwy
OG302  CG2O6  OG302  CG321      0.1000  1   180.00 ! DECA, diethyl carbonate, xxwy
OG302  CG2O6  OG302  CG321      3.1000  2   180.00 ! DECA, diethyl carbonate, xxwy
OG302  CG2O6  OG302  CG331      0.5500  1   180.00 ! DMCA, dimethyl carbonate, xxwy
OG302  CG2O6  OG302  CG331      2.9500  2   180.00 ! DMCA, dimethyl carbonate, xxwy
OG2D2  CG2O6  OG311  HGP1       2.0000  2   180.00 ! CO31, bicarbonate, MP2/6-31G* dihedral scan, xxwy
SG2D1  CG2O6  SG311  CG331      0.1000  1   180.00 ! DMTT, dimethyl trithiocarbonate, kevo
SG2D1  CG2O6  SG311  CG331      2.1300  2   180.00 ! DMTT, dimethyl trithiocarbonate, kevo
SG311  CG2O6  SG311  CG331      0.1000  1     0.00 ! DMTT, dimethyl trithiocarbonate, kevo
SG311  CG2O6  SG311  CG331      2.1300  2   180.00 ! DMTT, dimethyl trithiocarbonate, kevo
OG2D5  CG2O7  NG2D1  CG331      0.4000  2   180.00 ! MICY, methyl isocyanate, xxwy
CG2R51 CG2R51 CG2R51 CG2R51    15.0000  2   180.00 ! PYRL, pyrrole
CG2R51 CG2R51 CG2R51 CG2RC0     2.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R51 CG2R51 CG2R51 CG2RC7     9.0000  2   180.00 ! AZUL, Azulene, kevo
CG2R51 CG2R51 CG2R51 CG3C52     4.0000  2   180.00 ! CPDE, cyclopentadiene, kevo
CG2R51 CG2R51 CG2R51 NG2R51     4.0000  2   180.00 ! PYRL, pyrrole
CG2R51 CG2R51 CG2R51 NG2R57     4.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 NG2R51; lf
CG2R51 CG2R51 CG2R51 NG2RC0    16.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R51 CG2R51 CG2R51 OG2R50     8.5000  2   180.00 ! FURA, furan
CG2R51 CG2R51 CG2R51 SG2R50     8.5000  2   180.00 ! THIP, thiophene
CG2R51 CG2R51 CG2R51 HGR51      1.0000  2   180.00 ! PYRL, pyrrole
CG2R51 CG2R51 CG2R51 HGR52      1.5000  2   180.00 ! PYRL, pyrrole
CG2R52 CG2R51 CG2R51 CG3C52     6.6000  2   180.00 ! 2HPR, 2H-pyrrole !1,(1a), kevo
CG2R52 CG2R51 CG2R51 CG3C54     7.5000  2   180.00 ! 2HPP, 2H-pyrrole.H+ 1a, kevo
CG2R52 CG2R51 CG2R51 NG2R51    12.0000  2   180.00 ! PYRZ, pyrazole
CG2R52 CG2R51 CG2R51 OG2R50     9.5000  2   180.00 ! ISOX, isoxazole
CG2R52 CG2R51 CG2R51 SG2R50     8.5000  2   180.00 ! ISOT, isothiazole
CG2R52 CG2R51 CG2R51 HGR51      2.6000  2   180.00 ! 2HPR, 2H-pyrrole; 2HPP, 2H-pyrrole.H+, kevo
CG2R52 CG2R51 CG2R51 HGR52      1.5000  2   180.00 ! PYRZ, pyrazole
CG2R53 CG2R51 CG2R51 CG3C52     6.6000  2   180.00 ! B2FO, from CG2R52 CG2R51 CG2R51 CG3C52, ctsai
CG2R53 CG2R51 CG2R51 HGR51      2.6000  2   180.00 ! B2FO, from CG2R52 CG2R51 CG2R51 HGR51, ctsai
CG2R57 CG2R51 CG2R51 NG2R51     4.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 NG2R51; lf
CG2R57 CG2R51 CG2R51 HGR52      1.5000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR52; lf
CG2RC0 CG2R51 CG2R51 CG3C52     6.9000  2   180.00 ! INDE, indene, kevo
CG2RC0 CG2R51 CG2R51 NG2R51     4.0000  2   180.00 ! PROT JWK 05/14/91 fit to indole
CG2RC0 CG2R51 CG2R51 OG2R50     8.5000  2   180.00 ! ZFUR, benzofuran, kevo
CG2RC0 CG2R51 CG2R51 SG2R50     8.5000  2   180.00 ! ZTHP, benzothiophene, kevo
CG2RC0 CG2R51 CG2R51 HGR51      2.8000  2   180.00 ! INDO/TRP
CG2RC0 CG2R51 CG2R51 HGR52      2.8000  2   180.00 ! INDO/TRP
CG2RC7 CG2R51 CG2R51 HGR51      2.7000  2   180.00 ! AZUL, Azulene, kevo
CG321  CG2R51 CG2R51 NG2R50     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89
CG321  CG2R51 CG2R51 NG2R51     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89
CG321  CG2R51 CG2R51 NG2R52     2.5000  2   180.00 ! PROT his, adm jr., 6/27/90
CG321  CG2R51 CG2R51 HGR52      1.0000  2   180.00 ! PROT his, adm jr., 6/27/90
CG331  CG2R51 CG2R51 NG2R50     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89
CG331  CG2R51 CG2R51 NG2R51     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89
CG331  CG2R51 CG2R51 HGR52      1.0000  2   180.00 ! PROT his, adm jr., 6/27/90
CG3C52 CG2R51 CG2R51 CG3C52    12.0000  2   180.00 ! 3PRL, 3-pyrroline, kevo
CG3C52 CG2R51 CG2R51 NG2R50     7.5000  2   180.00 ! 3HPR, 3H-pyrrole, kevo
CG3C52 CG2R51 CG2R51 NG3C51    11.0000  2   180.00 ! 2PRL, 2-pyrroline, kevo
CG3C52 CG2R51 CG2R51 NG3P2     10.5000  2   180.00 ! 2PRP, 2-pyrroline.H+, kevo
CG3C52 CG2R51 CG2R51 OG3C51     8.8900  2   180.00 ! 2DHF, 2,3-dihydrofuran, kevo
CG3C52 CG2R51 CG2R51 HGR51      2.9000  2   180.00 ! 2HPR, 2H-pyrrole, kevo
CG3C52 CG2R51 CG2R51 HGR52      5.8000  2   180.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo
CG3C54 CG2R51 CG2R51 CG3C54    11.5000  2   180.00 ! 3PRP, 3-pyrroline.H+, kevo
CG3C54 CG2R51 CG2R51 HGR51      4.2500  2   180.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
NG2R50 CG2R51 CG2R51 NG2R51    14.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
NG2R50 CG2R51 CG2R51 OG2R50    14.0000  2   180.00 ! OXAZ, oxazole
NG2R50 CG2R51 CG2R51 SG2R50     7.0000  2   180.00 ! THAZ, thiazole
NG2R50 CG2R51 CG2R51 HGR51      2.7000  2   180.00 ! 3HPR, 3H-pyrrole, kevo
NG2R50 CG2R51 CG2R51 HGR52      3.0000  2   180.00 ! PROT adm jr., 3/24/92
NG2R51 CG2R51 CG2R51 HGR51      3.5000  2   180.00 ! INDO/TRP
NG2R51 CG2R51 CG2R51 HGR52      3.0000  2   180.00 ! PROT adm jr., 3/24/92
NG2R52 CG2R51 CG2R51 NG2R52    12.0000  2   180.00 ! PROT his, adm jr., 6/27/90
NG2R52 CG2R51 CG2R51 HGR52      2.5000  2   180.00 ! PROT his, adm jr., 6/27/90
NG2R57 CG2R51 CG2R51 HGR51      3.5000  2   180.00 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR51; lf
NG2RC0 CG2R51 CG2R51 HGR51      3.7000  2   180.00 ! INDZ, indolizine, kevo
NG3C51 CG2R51 CG2R51 HGR51      3.5000  2   180.00 ! 2PRL, 2-pyrroline, kevo
NG3P2  CG2R51 CG2R51 HGR51      7.0000  2   180.00 ! 7.0 2PRP, 2-pyrroline.H+, kevo
OG2R50 CG2R51 CG2R51 HGR51      4.5000  2   180.00 ! FURA, furan
OG2R50 CG2R51 CG2R51 HGR52      3.0000  2   180.00 ! OXAZ, oxazole
OG3C51 CG2R51 CG2R51 HGR51      3.7000  2   180.00 ! 2DHF, 2,3-dihydrofuran, kevo
SG2R50 CG2R51 CG2R51 HGR51      4.0000  2   180.00 ! THIP, thiophene
SG2R50 CG2R51 CG2R51 HGR52      5.5000  2   180.00 ! THAZ, thiazole
HGR51  CG2R51 CG2R51 HGR51      1.0000  2   180.00 ! INDO/TRP
HGR51  CG2R51 CG2R51 HGR52      1.0000  2   180.00 ! PYRL, pyrrole
HGR52  CG2R51 CG2R51 HGR52      1.0000  2   180.00 ! PROT his, adm jr., 6/27/90, his
CG2R51 CG2R51 CG2R52 NG2R50     8.5000  2   180.00 ! PYRZ, pyrazole
CG2R51 CG2R51 CG2R52 NG2R52     4.1500  2   180.00 ! 4.1 2HPP, 2H-pyrrole.H+ 1, kevo
CG2R51 CG2R51 CG2R52 HGR52      3.8000  2   180.00 ! PYRZ, pyrazole
HGR51  CG2R51 CG2R52 NG2R50     4.5000  2   180.00 !v 4.25 2HPR, 2H-pyrrole !wC4H !coupled with pyrz, pyrazole, kevo
HGR51  CG2R51 CG2R52 NG2R52     4.5000  2   180.00 ! 2HPP, 2H-pyrrole.H+, kevo
HGR51  CG2R51 CG2R52 HGR52      0.1000  2   180.00 ! 2HPR, 2H-pyrrole; 2HPP, 2H-pyrrole.H+, kevo
CG2R51 CG2R51 CG2R53 OG2D1      1.2000  2   180.00 ! B2FO, from CG2RC0 CG25C1 CG2R53 OG2D1, ctsai
CG2R51 CG2R51 CG2R53 OG3C51     0.4100  1   180.00 ! B2FO, 5H-furan-2-one, ctsai
HGR51  CG2R51 CG2R53 OG2D1      4.5000  2   180.00 ! B2FO, from OG2R50 CG2R51 CG2R51 HGR51, ctsai
HGR51  CG2R51 CG2R53 OG3C51     3.7000  2   180.00 ! B2FO, from OG3C51 CG2R51 CG2R51 HGR51, ctsai
CG2R51 CG2R51 CG2R57 CG2R51    15.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 CG2R51; lf
CG2R51 CG2R51 CG2R57 CG2R57     2.1000  2   180.00 ! 33BPO, 3,3-bipyrrole, lf
CG2R51 CG2R51 CG2R57 NG2R57     1.9000  2   180.00 ! 13BPO, 1,3-bipyrrole, lf
CG2R51 CG2R51 CG2R57 HGR52      1.5000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR52; lf
NG2R51 CG2R51 CG2R57 CG2R51     4.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 NG2R51; lf
NG2R51 CG2R51 CG2R57 CG2R57     2.1000  2   180.00 ! 33BPO, 3,3-bipyrrole, lf
NG2R51 CG2R51 CG2R57 NG2R57     1.9000  2   180.00 ! 13BPO, 1,3-bipyrrole, lf
HGR51  CG2R51 CG2R57 CG2R51     1.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR51; lf
HGR51  CG2R51 CG2R57 CG2R57     3.5000  2   180.00 ! 33BPO, 3,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR51; lf
HGR51  CG2R51 CG2R57 NG2R57     3.5000  2   180.00 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR51; lf
HGR52  CG2R51 CG2R57 CG2R51     1.5000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR52; lf
HGR52  CG2R51 CG2R57 CG2R57     3.0000  2   180.00 ! 33BPO, 3,3-bipyrrole, lf
HGR52  CG2R51 CG2R57 NG2R57     3.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR52; lf
CG2R51 CG2R51 CG2RC0 CG2R61     3.0000  2   180.00 ! PROT JWK 09/05/89
CG2R51 CG2R51 CG2RC0 CG2RC0     4.0000  2   180.00 ! PROT JWK 05/14/91 fit to indole
CG2R51 CG2R51 CG2RC0 NG2RC0    12.0000  2   180.00 ! INDZ, indolizine, kevo
CG321  CG2R51 CG2RC0 CG2R61     2.5000  2   180.00 ! INDO/TRP
CG321  CG2R51 CG2RC0 CG2RC0     3.0000  2   180.00 ! INDO/TRP
CG331  CG2R51 CG2RC0 CG2R61     2.5000  2   180.00 ! INDO/TRP
CG331  CG2R51 CG2RC0 CG2RC0     2.5000  2   180.00 ! INDO/TRP
NG2R51 CG2R51 CG2RC0 CG2R61     1.5000  2   180.00 ! ISOI, isoindole, kevo
NG2R51 CG2R51 CG2RC0 CG2RC0     9.0000  2   180.00 ! ISOI, isoindole, kevo
HGR51  CG2R51 CG2RC0 CG2R61     2.8000  2   180.00 ! INDO/TRP
HGR51  CG2R51 CG2RC0 CG2RC0     2.6000  2   180.00 ! INDO/TRP
HGR51  CG2R51 CG2RC0 NG2RC0     0.8000  2   180.00 ! INDZ, indolizine, kevo
HGR52  CG2R51 CG2RC0 CG2R61     0.2500  2   180.00 ! ISOI, isoindole, kevo
HGR52  CG2R51 CG2RC0 CG2RC0     0.2500  2   180.00 ! ISOI, isoindole, kevo
CG2R51 CG2R51 CG2RC7 CG2R71     2.0000  2   180.00 ! AZUL, Azulene, kevo
CG2R51 CG2R51 CG2RC7 CG2RC7     4.0000  2   180.00 ! AZUL, Azulene, kevo
HGR51  CG2R51 CG2RC7 CG2R71     2.2000  2   180.00 ! AZUL, Azulene, kevo
HGR51  CG2R51 CG2RC7 CG2RC7     2.2000  2   180.00 ! AZUL, Azulene, kevo
CG2R51 CG2R51 CG321  CG311      0.2000  1     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG311      0.2700  2     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG311      0.0000  3     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG314      0.2000  1     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG314      0.2700  2     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG314      0.0000  3     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG331      0.2000  1     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG331      0.2700  2     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  CG331      0.0000  3     0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
CG2R51 CG2R51 CG321  HGA2       0.0000  3     0.00 ! PROT 4-methylimidazole 4-21G//rot bar. adm jr., 9/4/89
CG2RC0 CG2R51 CG321  CG311      0.0900  2   180.00 ! INDO/TRP
CG2RC0 CG2R51 CG321  CG311      0.5700  3     0.00 ! INDO/TRP
CG2RC0 CG2R51 CG321  CG314      0.0900  2   180.00 ! INDO/TRP
CG2RC0 CG2R51 CG321  CG314      0.5700  3     0.00 ! INDO/TRP
CG2RC0 CG2R51 CG321  CG331      0.2500  2   180.00 ! INDO/TRP
CG2RC0 CG2R51 CG321  HGA2       0.2000  3     0.00 ! INDO/TRP
NG2R50 CG2R51 CG321  CG311      0.1900  3     0.00 ! PROT HIS CB-CG TORSION,
NG2R50 CG2R51 CG321  CG314      0.1900  3     0.00 ! PROT HIS CB-CG TORSION,
NG2R50 CG2R51 CG321  HGA2       0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R51 CG2R51 CG321  CG311      0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R51 CG2R51 CG321  CG314      0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R51 CG2R51 CG321  CG331      0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R51 CG2R51 CG321  HGA2       0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R52 CG2R51 CG321  CG311      0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R52 CG2R51 CG321  CG314      0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R52 CG2R51 CG321  CG331      0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
NG2R52 CG2R51 CG321  HGA2       0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
CG2R51 CG2R51 CG331  HGA3       0.0000  3     0.00 ! PROT 4-methylimidazole 4-21G//rot bar. adm jr., 9/4/89
CG2RC0 CG2R51 CG331  HGA3       0.2000  3     0.00 ! INDO/TRP
NG2R51 CG2R51 CG331  HGA3       0.1900  3     0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89
CG2R51 CG2R51 CG3C52 CG2R51     2.0500  3   180.00 ! CPDE, cyclopentadiene, kevo
CG2R51 CG2R51 CG3C52 CG2R52     3.5000  3   180.00 ! 3HPR, 3H-pyrrole, kevo
CG2R51 CG2R51 CG3C52 CG2R53     3.5000  3   180.00 ! A2FO, from CG2R51 CG2R51 CG3C52 CG2R52, ctsai
CG2R51 CG2R51 CG3C52 CG2RC0     1.5000  3   180.00 ! INDE, indene, kevo
CG2R51 CG2R51 CG3C52 CG3C52     0.0500  3   180.00 ! 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 CG3C52 CG3C54     0.5000  3   180.00 ! 0.05 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 CG3C52 NG2R50     3.6000  2   180.00 ! 2HPR, 2H-pyrrole !1a, kevo
CG2R51 CG2R51 CG3C52 NG3C51     0.7000  3   180.00 ! 0.70 0.50 3PRL, 3-pyrroline, kevo
CG2R51 CG2R51 CG3C52 OG3C51     0.2800  1   180.00 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R51 CG3C52 OG3C51     0.9800  2   180.00 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R51 CG3C52 OG3C51     1.7500  3   180.00 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R51 CG3C52 HGA2       0.0000  3     0.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo
HGR51  CG2R51 CG3C52 CG2R51     2.0500  3     0.00 ! CPDE, cyclopentadiene, kevo
HGR51  CG2R51 CG3C52 CG2R52     1.5000  3     0.00 ! 3HPR, 3H-pyrrole, kevo
HGR51  CG2R51 CG3C52 CG2R53     1.5000  3     0.00 ! A2FO, from HGR51 CG2R51 CG3C52 CG2R52, ctsai
HGR51  CG2R51 CG3C52 CG2RC0     1.9000  3     0.00 ! INDE, indene, kevo
HGR51  CG2R51 CG3C52 CG3C52     2.0000  2   180.00 ! 2PRL, 2-pyrroline, kevo
HGR51  CG2R51 CG3C52 CG3C54     1.5000  2   180.00 ! 2.00 2PRL, 2-pyrroline, kevo
HGR51  CG2R51 CG3C52 NG2R50     4.3000  2   180.00 !v 2.6 2HPR, 2H-pyrrole !wC3H, kevo
HGR51  CG2R51 CG3C52 NG3C51     3.1000  2   180.00 ! 3PRL, 3-pyrroline, kevo
HGR51  CG2R51 CG3C52 OG3C51     3.1000  2   180.00 ! B2FO, from HGR51 CG2R51 CG3C52 NG3C51, ctsai
HGR51  CG2R51 CG3C52 HGA2       0.0000  3     0.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 CG3C54 NG2R52     2.8000  2   180.00 ! 2.7 2.4 2HPP, 2H-pyrrole.H+ 1a, kevo
CG2R51 CG2R51 CG3C54 NG3P2      0.9000  3   180.00 ! 0.9 3PRP, 3-pyrroline.H+, kevo
CG2R51 CG2R51 CG3C54 HGA2       0.0000  3     0.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
HGR51  CG2R51 CG3C54 NG2R52     5.0000  2   180.00 ! 2HPP, 2H-pyrrole.H+, kevo
HGR51  CG2R51 CG3C54 NG3P2      1.7000  2   180.00 ! 3PRP, 3-pyrroline.H+, kevo
HGR51  CG2R51 CG3C54 HGA2       0.0000  3     0.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo
CG2R51 CG2R51 NG2R50 CG2R52     5.4000  2   180.00 ! 3HPR, 3H-pyrrole, kevo
CG2R51 CG2R51 NG2R50 CG2R53    14.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
CG2R51 CG2R51 NG2R50 NG2R50     8.5000  2   180.00 ! OXAD, oxadiazole123
CG321  CG2R51 NG2R50 CG2R53     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89, FROM HGR52 CG2R51 NG2R50CPH2
HGR52  CG2R51 NG2R50 CG2R52     2.0000  2   180.00 ! 3HPR, 3H-pyrrole, kevo
HGR52  CG2R51 NG2R50 CG2R53     3.0000  2   180.00 ! PROT adm jr., 3/24/92
HGR52  CG2R51 NG2R50 NG2R50     5.5000  2   180.00 ! OXAD, oxadiazole123
CG2R51 CG2R51 NG2R51 CG2R51    10.0000  2   180.00 ! PYRL, pyrrole
CG2R51 CG2R51 NG2R51 CG2R53    14.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
CG2R51 CG2R51 NG2R51 CG2RC0     5.0000  2   180.00 ! PROT JWK 05/14/91 fit to indole
CG2R51 CG2R51 NG2R51 CG321      0.0000  1     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from CG2R51 CG2R51 NG2R51 CG3C51, kevo
CG2R51 CG2R51 NG2R51 CG3C51     0.0000  1     0.00 ! NA, glycosyl linkage
CG2R51 CG2R51 NG2R51 NG2R50    10.0000  2   180.00 ! PYRZ, pyrazole
CG2R51 CG2R51 NG2R51 HGP1       1.0000  2   180.00 ! PROT his, adm jr., 7/20/89
CG2R57 CG2R51 NG2R51 CG2R51    10.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51 CG2R51; lf
CG2R57 CG2R51 NG2R51 HGP1       1.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51 HGP1; lf
CG2RC0 CG2R51 NG2R51 CG2R51     6.0000  2   180.00 ! ISOI, isoindole, kevo
CG2RC0 CG2R51 NG2R51 HGP1       1.0000  2   180.00 ! ISOI, isoindole, kevo
CG321  CG2R51 NG2R51 CG2R53     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89, FROM HGR52 CG2R51 NG2R51CPH2
CG321  CG2R51 NG2R51 HGP1       1.0000  2   180.00 ! PROT his, adm jr., 7/22/89, FROM HGR52 CG2R51 NG2R51H
CG331  CG2R51 NG2R51 CG2R53     3.0000  2   180.00 ! PROT his, ADM JR., 7/22/89, FROM HGR52 CG2R51 NG2R51CPH2
CG331  CG2R51 NG2R51 HGP1       1.0000  2   180.00 ! PROT his, adm jr., 7/22/89, FROM HGR52 CG2R51 NG2R51H
HGR52  CG2R51 NG2R51 CG2R51     2.6000  2   180.00 ! PYRL, pyrrole
HGR52  CG2R51 NG2R51 CG2R53     3.0000  2   180.00 ! PROT adm jr., 3/24/92
HGR52  CG2R51 NG2R51 CG2RC0     2.6000  2   180.00 ! INDO/TRP
HGR52  CG2R51 NG2R51 CG321      0.0000  2   180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from HGR52 CG2R53 NG2R51 CG331, kevo
HGR52  CG2R51 NG2R51 CG3C51     0.0000  2   180.00 ! NA, glycosyl linkage
HGR52  CG2R51 NG2R51 NG2R50     3.0000  2   180.00 ! PYRZ, pyrazole
HGR52  CG2R51 NG2R51 HGP1       1.0000  2   180.00 ! PROT adm jr., 3/24/92
CG2R51 CG2R51 NG2R52 CG2R53    12.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
CG2R51 CG2R51 NG2R52 HGP2       1.4000  2   180.00 ! PROT his, adm jr., 6/27/90
CG321  CG2R51 NG2R52 CG2R53     2.5000  2   180.00 ! PROT his, adm jr., 6/27/90
CG321  CG2R51 NG2R52 HGP2       3.0000  2   180.00 ! PROT his, adm jr., 7/22/89, FROM HC NG2R52CPH1 HA
HGR52  CG2R51 NG2R52 CG2R53     2.5000  2   180.00 ! PROT his, adm jr., 6/27/90
HGR52  CG2R51 NG2R52 HGP2       3.0000  2   180.00 ! PROT his, adm jr., 6/27/90
CG2R51 CG2R51 NG2R57 CG2R51    10.0000  2   180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51 CG2R51; lf
CG2R51 CG2R51 NG2R57 CG2R57     0.2000  2   180.00 ! 13BPO, 1,3-bipyrrole, lf
CG2R51 CG2R51 NG2R57 NG2R57     0.2000  2   180.00 ! 11BPO, 1,1-bipyrrole, lf
HGR52  CG2R51 NG2R57 CG2R51     2.6000  2   180.00 ! 13BPO, 1,3-bipyrrole; from HGR52  CG2R51 NG2R51 CG2R51; lf
HGR52  CG2R51 NG2R57 CG2R57     1.5000  2   180.00 ! 13BPO, 1,3-bipyrrole, lf
HGR52  CG2R51 NG2R57 NG2R57     1.1000  2   180.00 ! 11BPO, 1,1-bipyrrole, lf
CG2R51 CG2R51 NG2RC0 CG2R61     3.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R51 CG2R51 NG2RC0 CG2RC0     9.0000  2   180.00 ! INDZ, indolizine, kevo
HGR52  CG2R51 NG2RC0 CG2R61     1.4000  2   180.00 ! INDZ, indolizine, kevo
HGR52  CG2R51 NG2RC0 CG2RC0     1.4000  2   180.00 ! INDZ, indolizine, kevo
CG2R51 CG2R51 NG3C51 CG3C52     8.0000  2   180.00 ! 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 NG3C51 HGP1       0.0000  3     0.00 ! 2PRL, 2-pyrroline, kevo
HGR52  CG2R51 NG3C51 CG3C52     3.0000  2   180.00 ! 2PRL, 2-pyrroline, kevo
HGR52  CG2R51 NG3C51 HGP1       0.0000  3     0.00 ! 2PRL, 2-pyrroline, kevo
CG2R51 CG2R51 NG3P2  CG3C54     0.3000  3     0.00 ! 2PRP, 2-pyrroline.H+, kevo
CG2R51 CG2R51 NG3P2  HGP2       0.3000  3   180.00 ! 2PRP, 2-pyrroline.H+, kevo
HGR52  CG2R51 NG3P2  CG3C54     0.0000  3   180.00 ! 2PRP, 2-pyrroline.H+, kevo
HGR52  CG2R51 NG3P2  HGP2       0.0000  3   180.00 ! 2PRP, 2-pyrroline.H+, kevo
CG2R51 CG2R51 OG2R50 CG2R51     7.5000  2   180.00 ! FURA, furan @@@@@ Kenno: 8.5 --> 7.5 @@@@@
CG2R51 CG2R51 OG2R50 CG2R53     8.5000  2   180.00 ! OXAZ, oxazole
CG2R51 CG2R51 OG2R50 CG2RC0     8.5000  2   180.00 ! ZFUR, benzofuran, kevo
CG2R51 CG2R51 OG2R50 NG2R50     8.5000  2   180.00 ! ISOX, isoxazole
HGR52  CG2R51 OG2R50 CG2R51     3.8000  2   180.00 ! FURA, furan
HGR52  CG2R51 OG2R50 CG2R53     3.8000  2   180.00 ! OXAZ, oxazole
HGR52  CG2R51 OG2R50 CG2RC0     3.0000  2   180.00 ! ZFUR, benzofuran, kevo
HGR52  CG2R51 OG2R50 NG2R50     5.5000  2   180.00 ! ISOX, isoxazole
CG2R51 CG2R51 OG3C51 CG2R53     1.2310  2   180.00 ! A2FO, 3H-furan-2-one, ctsai
CG2R51 CG2R51 OG3C51 CG2R53     2.2940  3   180.00 ! A2FO, 3H-furan-2-one, ctsai
CG2R51 CG2R51 OG3C51 CG3C52     4.3400  2   180.00 ! 2DHF, 2,3-dihydrofuran, kevo
HGR52  CG2R51 OG3C51 CG2R53     2.1000  2   180.00 ! A2FO, from HGR52 CG2R51 OG3C51 CG3C52, ctsai
HGR52  CG2R51 OG3C51 CG3C52     2.1000  2   180.00 ! 2DHF, 2,3-dihydrofuran, kevo
CG2R51 CG2R51 SG2R50 CG2R51     8.5000  2   180.00 ! THIP, thiophene
CG2R51 CG2R51 SG2R50 CG2R53     8.5000  2   180.00 ! THAZ, thiazole @@@@@ Kenno: 8.0 --> 8.5 @@@@@
CG2R51 CG2R51 SG2R50 CG2RC0     8.5000  2   180.00 ! ZTHP, benzothiophene, kevo
CG2R51 CG2R51 SG2R50 NG2R50     9.0000  2   180.00 ! ISOT, isothiazole
HGR52  CG2R51 SG2R50 CG2R51     4.0000  2   180.00 ! THIP, thiophene
HGR52  CG2R51 SG2R50 CG2R53     5.5000  2   180.00 ! THAZ, thiazole
HGR52  CG2R51 SG2R50 CG2RC0     3.9000  2   180.00 ! ZTHP, benzothiophene, kevo
HGR52  CG2R51 SG2R50 NG2R50     4.5000  2   180.00 ! ISOT, isothiazole
NG2R50 CG2R52 CG2R52 NG2R50     9.5000  2   180.00 ! TRZ2, 2H-1,2,3-triazole, lf
NG2R50 CG2R52 CG2R52 HGR52      3.9000  2   180.00 ! TRZ2, 2H-1,2,3-triazole, lf
HGR52  CG2R52 CG2R52 HGR52      0.1700  2   180.00 ! TRZ2, 2H-1,2,3-triazole, lf
NG2R50 CG2R52 CG2RC0 CG2R61     2.0000  2   180.00 ! INDA, 1H-indazole, kevo
NG2R50 CG2R52 CG2RC0 CG2RC0     8.0000  2   180.00 ! INDA, 1H-indazole, kevo
HGR52  CG2R52 CG2RC0 CG2R61     2.4000  2   180.00 ! INDA, 1H-indazole, kevo
HGR52  CG2R52 CG2RC0 CG2RC0     2.4000  2   180.00 ! INDA, 1H-indazole, kevo
NG2R50 CG2R52 CG3C52 CG2R51     3.5000  3   180.00 ! 3HPR, 3H-pyrrole, kevo
NG2R50 CG2R52 CG3C52 CG2RC0     3.5000  3   180.00 ! 3HIN, 3H-indole, kevo
NG2R50 CG2R52 CG3C52 CG3C52     2.8000  3   180.00 ! 2.85 2PRZ, 2-pyrazoline, kevo
NG2R50 CG2R52 CG3C52 HGA2       1.4000  3     0.00 ! 2PRZ, 2-pyrazoline, kevo
HGR52  CG2R52 CG3C52 CG2R51     1.3000  3     0.00 ! 3HPR, 3H-pyrrole, kevo
HGR52  CG2R52 CG3C52 CG2RC0     2.0000  3     0.00 ! 3HIN, 3H-indole, kevo
HGR52  CG2R52 CG3C52 CG3C52     4.0000  2   180.00 ! 2PRZ, 2-pyrazoline, kevo
HGR52  CG2R52 CG3C52 HGA2       0.0000  3     0.00 ! 2PRZ, 2-pyrazoline, kevo
CG2R51 CG2R52 NG2R50 CG3C52     5.5000  2   180.00 ! 2HPR, 2H-pyrrole !1,1a, kevo
CG2R51 CG2R52 NG2R50 NG2R51    12.0000  2   180.00 ! PYRZ, pyrazole
CG2R51 CG2R52 NG2R50 OG2R50    12.0000  2   180.00 ! ISOX, isoxazole
CG2R51 CG2R52 NG2R50 SG2R50     8.5000  2   180.00 ! ISOT, isothiazole
CG2R52 CG2R52 NG2R50 NG2R51    12.0000  2   180.00 ! TRZ2, 2H-1,2,3-triazole, lf
CG2RC0 CG2R52 NG2R50 NG2R51    13.5000  2   180.00 ! INDA, 1H-indazole, kevo
CG3C52 CG2R52 NG2R50 CG2R51     6.5000  2   180.00 ! 3HPR, 3H-pyrrole, kevo
CG3C52 CG2R52 NG2R50 CG2RC0    13.0000  2   180.00 ! 3HIN, 3H-indole, kevo
CG3C52 CG2R52 NG2R50 NG3C51    17.0000  2   180.00 ! 2PRZ, 2-pyrazoline, kevo
HGR52  CG2R52 NG2R50 CG2R51     5.0000  2   180.00 ! 3HPR, 3H-pyrrole, kevo
HGR52  CG2R52 NG2R50 CG2RC0     4.0000  2   180.00 ! 3HIN, 3H-indole, kevo
HGR52  CG2R52 NG2R50 CG3C52     7.6000  2   180.00 !v 7.1 2HPR, 2H-pyrrole !wC5H, kevo
HGR52  CG2R52 NG2R50 NG2R51     3.8000  2   180.00 ! PYRZ, pyrazole
HGR52  CG2R52 NG2R50 NG3C51     5.0000  2   180.00 ! 2PRZ, 2-pyrazoline, kevo
HGR52  CG2R52 NG2R50 OG2R50     5.5000  2   180.00 ! ISOX, isoxazole
HGR52  CG2R52 NG2R50 SG2R50     4.5000  2   180.00 ! ISOT, isothiazole
CG2R51 CG2R52 NG2R52 CG3C54     6.0000  2   180.00 ! 2HPP, 2H-pyrrole.H+ 1a, kevo
CG2R51 CG2R52 NG2R52 HGP2       2.7000  2   180.00 ! 2.5 2HPP, 2H-pyrrole.H+, kevo
HGR52  CG2R52 NG2R52 CG3C54     9.0000  2   180.00 ! 2HPP, 2H-pyrrole.H+, kevo
HGR52  CG2R52 NG2R52 HGP2       0.0000  2   180.00 ! 2HPP, 2H-pyrrole.H+, kevo
NG2R43 CG2R53 CG3C41 CG3C41     3.0000  3     0.00 ! AZDO, 2-azetidinone, kevo
NG2R43 CG2R53 CG3C41 HGA2       0.5700  3     0.00 ! AZDO, 2-azetidinone; lsk & kevo
OG2D1  CG2R53 CG3C41 CG3C41     0.5700  3     0.00 ! AZDO, 2-azetidinone, kevo
OG2D1  CG2R53 CG3C41 HGA2       0.5700  3     0.00 ! AZDO, 2-azetidinone, kevo
NG2R53 CG2R53 CG3C52 CG3C52     1.0500  3   180.00 ! 2PDO, 2-pyrrolidinone, kevo
NG2R53 CG2R53 CG3C52 HGA2       0.0000  3   180.00 ! 2PDO, 2-pyrrolidinone, kevo
OG2D1  CG2R53 CG3C52 CG2R51     0.0800  3     0.00 ! A2FO, from OG2D1 CG2R53 CG3C52 CG3C52, ctsai
OG2D1  CG2R53 CG3C52 CG3C52     0.0800  3     0.00 ! 2PDO, 2-pyrrolidinone, kevo
OG2D1  CG2R53 CG3C52 HGA2       0.0000  3     0.00 != 2PDO, 2-pyrrolidinone, kevo
OG3C51 CG2R53 CG3C52 CG2R51     0.2190  3     0.00 ! A2FO, 3H-furan-2-one, ctsai
OG3C51 CG2R53 CG3C52 CG2R51     0.2890  4     0.00 ! A2FO, 3H-furan-2-one, ctsai
OG3C51 CG2R53 CG3C52 CG3C52     2.3700  2     0.00 ! GBL, Gamma-batyrolactone, ctsai
OG3C51 CG2R53 CG3C52 HGA2       0.0000  3   180.00 ! GBL, from NG2R53 CG2R53 CG3C52 HGA2, ctsai
CG3C41 CG2R53 NG2R43 CG3C41     1.5000  2   180.00 ! AZDO, 2-azetidinone, kevo
CG3C41 CG2R53 NG2R43 HGP1       0.0000  1     0.00 ! AZDO, 2-azetidinone, kevo
OG2D1  CG2R53 NG2R43 CG3C41     2.5000  2   180.00 ! AZDO, 2-azetidinone, kevo
OG2D1  CG2R53 NG2R43 HGP1       2.5000  2   180.00 ! AZDO, 2-azetidinone, kevo
NG2R50 CG2R53 NG2R50 CG2R53    10.0000  2   180.00 ! TRZ4, triazole124, xxwy
NG2R50 CG2R53 NG2R50 NG2R51    12.0000  2   180.00 ! TRZ4, triazole124, xxwy
NG2R50 CG2R53 NG2R50 OG2R50    12.0000  2   180.00 ! OXD4, oxadiazole124, xxwy
NG2R51 CG2R53 NG2R50 CG2R51    14.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
NG2R51 CG2R53 NG2R50 CG2R53    12.0000  2   180.00 ! TRZ4, triazole124, xxwy
NG2R51 CG2R53 NG2R50 CG2RC0    14.0000  2   180.00 ! NA A
NG3C51 CG2R53 NG2R50 CG3C52    18.0000  2   180.00 ! 14 ! 13 2IMI, 2-imidazoline 1, kevo
OG2R50 CG2R53 NG2R50 CG2R51    14.0000  2   180.00 ! OXAZ, oxazole
OG2R50 CG2R53 NG2R50 CG2R53    12.0000  2   180.00 ! OXD4, oxadiazole124, xxwy
SG2R50 CG2R53 NG2R50 CG2R51     6.0000  2   180.00 ! THAZ, thiazole @@@@@ Kenno: 7.0 --> 6.0 @@@@@
SG2R50 CG2R53 NG2R50 CG2RC0    12.5000  2   180.00 ! ZTHZ, benzothiazole, kevo
HGR52  CG2R53 NG2R50 CG2R51     2.0000  2   180.00 ! NA bases
HGR52  CG2R53 NG2R50 CG2R53     5.5000  2   180.00 ! TRZ4, triazole124, xxwy
HGR52  CG2R53 NG2R50 CG2RC0     5.2000  2   180.00 ! NA A
HGR52  CG2R53 NG2R50 CG3C52    11.4000  2   180.00 ! 2IMI, 2-imidazoline, kevo
HGR52  CG2R53 NG2R50 NG2R51     3.3000  2   180.00 ! TRZ4, triazole124, xxwy
HGR52  CG2R53 NG2R50 OG2R50     3.8000  2   180.00 ! OXD4, oxadiazole124, xxwy
CG25C1 CG2R53 NG2R51 CG2RC0     2.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C1 CG2R53 NG2R51 HGP1       0.3000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2R53 NG2R51 CG2RC0     2.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2R53 NG2R51 HGP1       0.3000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
NG2R50 CG2R53 NG2R51 CG2R51    14.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
NG2R50 CG2R53 NG2R51 CG2RC0     6.0000  2   180.00 ! NA A
NG2R50 CG2R53 NG2R51 CG331     11.0000  2   180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm
NG2R50 CG2R53 NG2R51 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
NG2R50 CG2R53 NG2R51 CG3RC1     1.5000  2   180.00 ! NA bases
NG2R50 CG2R53 NG2R51 NG2R50    10.0000  2   180.00 ! TRZ4, triazole124, xxwy
NG2R50 CG2R53 NG2R51 HGP1       1.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
OG2D1  CG2R53 NG2R51 CG2RC0     2.5000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
OG2D1  CG2R53 NG2R51 HGP1       0.8600  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
HGR52  CG2R53 NG2R51 CG2R51     3.0000  2   180.00 ! PROT his, adm jr., 6/27/90
HGR52  CG2R53 NG2R51 CG2RC0     5.6000  2   180.00 ! NA G
HGR52  CG2R53 NG2R51 CG331      0.0000  2   180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm
HGR52  CG2R53 NG2R51 CG3C51     0.0000  2   180.00 ! NA, glycosyl linkage
HGR52  CG2R53 NG2R51 CG3RC1     1.5000  2   180.00 ! NA bases
HGR52  CG2R53 NG2R51 NG2R50     1.7000  2   180.00 ! TRZ4, triazole124, xxwy
HGR52  CG2R53 NG2R51 HGP1       1.0000  2   180.00 ! PROT his, adm jr., 6/27/90
NG2R52 CG2R53 NG2R52 CG2R51    12.0000  2   180.00 ! PROT his, ADM JR., 7/20/89
NG2R52 CG2R53 NG2R52 CG3C54     7.7000  2   180.00 ! 7.7 2IMP, 2-imidazoline.H+, kevo
NG2R52 CG2R53 NG2R52 HGP2       1.4000  2   180.00 ! PROT his, adm jr., 6/27/90
HGR53  CG2R53 NG2R52 CG2R51     3.0000  2   180.00 ! PROT his, adm jr., 6/27/90
HGR53  CG2R53 NG2R52 CG3C54     6.3000  2   180.00 ! 2IMP, 2-imidazoline.H+, kevo
HGR53  CG2R53 NG2R52 HGP2       0.0000  2   180.00 ! PROT his, adm jr., 6/27/90, YES, 0.0
CG251O CG2R53 NG2R53 CG2R53     1.5000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG251O CG2R53 NG2R53 CG311      1.6000  1     0.00 ! drug design project, xxwy
CG251O CG2R53 NG2R53 CG311      2.5000  2   180.00 ! drug design project, xxwy
CG251O CG2R53 NG2R53 HGP1       1.7000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG2R53 NG2R53 CG2R53     1.5000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG252O CG2R53 NG2R53 CG311      1.6000  1     0.00 ! drug design project, xxwy
CG252O CG2R53 NG2R53 CG311      2.5000  2   180.00 ! drug design project, xxwy
CG252O CG2R53 NG2R53 HGP1       1.7000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG3C52 CG2R53 NG2R53 CG3C52     0.4000  2   180.00 ! 2PDO, 2-pyrrolidinone, kevo
CG3C52 CG2R53 NG2R53 HGP1       1.2700  2   180.00 ! 2PDO, 2-pyrrolidinone, kevo
NG2R53 CG2R53 NG2R53 CG251O     0.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
NG2R53 CG2R53 NG2R53 CG252O     0.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
NG2R53 CG2R53 NG2R53 CG2R53     0.5000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
NG2R53 CG2R53 NG2R53 CG311      0.5000  2   180.00 ! drug design project, xxwy
NG2R53 CG2R53 NG2R53 HGP1       0.8000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
OG2D1  CG2R53 NG2R53 CG251O     6.0000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
OG2D1  CG2R53 NG2R53 CG252O     6.0000  2   180.00 ! MHYO, 5-methylenehydantoin, xxwy
OG2D1  CG2R53 NG2R53 CG2R53     1.1000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
OG2D1  CG2R53 NG2R53 CG311      2.5000  2   180.00 ! drug design project, xxwy
OG2D1  CG2R53 NG2R53 CG3C52     2.5900  2   180.00 ! 2PDO, 2-pyrrolidinone, kevo
OG2D1  CG2R53 NG2R53 HGP1       0.8600  2   180.00 ! 2PDO, 2-pyrrolidinone, kevo
SG2D1  CG2R53 NG2R53 CG2R53     1.5000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG2D1  CG2R53 NG2R53 CG311      1.5000  2   180.00 ! drug design project, xxwy
SG2D1  CG2R53 NG2R53 HGP1       1.0000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG311  CG2R53 NG2R53 CG2R53     1.5000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG311  CG2R53 NG2R53 CG311      1.5000  2   180.00 ! drug design project, xxwy
SG311  CG2R53 NG2R53 HGP1       1.7000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R50 CG2R53 NG3C51 CG3C52     4.0000  2   180.00 !       4 2IMI, 2-imidazoline x, kevo
NG2R50 CG2R53 NG3C51 HGP1       1.2000  3     0.00 ! .85 ! 0 ! 0.6 3 0 2IMI, 2-imidazoline -wN1H, kevo
HGR52  CG2R53 NG3C51 CG3C52     0.0000  2   180.00 ! 4.6 2IMI, 2-imidazoline, kevo
HGR52  CG2R53 NG3C51 HGP1       0.0000  3     0.00 ! 2IMI, 2-imidazoline, kevo
NG2R50 CG2R53 OG2R50 CG2R51     8.5000  2   180.00 ! OXAZ, oxazole
NG2R50 CG2R53 OG2R50 NG2R50     9.0000  2   180.00 ! OXD4, oxadiazole124, xxwy
HGR52  CG2R53 OG2R50 CG2R51     3.8000  2   180.00 ! OXAZ, oxazole
HGR52  CG2R53 OG2R50 NG2R50     4.0000  2   180.00 ! OXD4, oxadiazole124, xxwy
CG2R51 CG2R53 OG3C51 CG3C52     1.2400  2   180.00 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG2R53 OG3C51 CG3C52     2.2700  3   180.00 ! B2FO, 5H-furan-2-one, ctsai
CG3C52 CG2R53 OG3C51 CG2R51     0.2960  2   180.00 ! A2FO, 3H-furan-2-one, ctsai
CG3C52 CG2R53 OG3C51 CG2R51     0.5120  3   180.00 ! A2FO, 3H-furan-2-one, ctsai
CG3C52 CG2R53 OG3C51 CG3C52     3.8000  2   180.00 ! GBL, Gamma-butyrolactone, ctsai
OG2D1  CG2R53 OG3C51 CG2R51     4.3400  2   180.00 ! A2FO, from CG2R51 CG2R51 OG3C51 CG3C52, ctsai
OG2D1  CG2R53 OG3C51 CG3C52     4.3400  2   180.00 ! GBL, from CG2R51 CG2R51 OG3C51 CG3C52, ctsai
NG2R50 CG2R53 SG2R50 CG2R51     8.5000  2   180.00 ! THAZ, thiazole @@@@@ Kenno: 8.0 --> 8.5 @@@@@
NG2R50 CG2R53 SG2R50 CG2RC0     3.0000  2   180.00 ! ZTHZ, benzothiazole, kevo
HGR52  CG2R53 SG2R50 CG2R51     5.5000  2   180.00 ! THAZ, thiazole
HGR52  CG2R53 SG2R50 CG2RC0     3.0000  2   180.00 ! ZTHZ, benzothiazole, kevo
NG2R53 CG2R53 SG311  CG251O     0.2500  1     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG2R53 SG311  CG251O     1.3000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG2R53 SG311  CG252O     0.2500  1     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy
NG2R53 CG2R53 SG311  CG252O     1.3000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
OG2D1  CG2R53 SG311  CG251O     0.2500  1     0.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi
OG2D1  CG2R53 SG311  CG251O     1.3000  2   180.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi
OG2D1  CG2R53 SG311  CG252O     0.2500  1     0.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi
OG2D1  CG2R53 SG311  CG252O     1.3000  2   180.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi
SG2D1  CG2R53 SG311  CG251O     0.2500  1   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG2D1  CG2R53 SG311  CG251O     0.6000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG2D1  CG2R53 SG311  CG252O     0.2500  1   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
SG2D1  CG2R53 SG311  CG252O     0.6000  2   180.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R51 CG2R57 CG2R57 CG2R51     0.4500  2   180.00 ! 33BPO, 3,3-bipyrrole, lf
CG2R51 CG2R57 CG2R57 CG2R51     0.0800  4     0.00 ! 33BPO, 3,3-bipyrrole, lf
CG2R51 CG2R57 NG2R57 CG2R51     0.3200  2   180.00 ! 13BPO, 1,3-bipyrrole, lf
CG2R51 CG2R57 NG2R57 CG2R51     0.1200  4     0.00 ! 13BPO, 1,3-bipyrrole, lf
CG2R51 CG2R57 NG2R57 CG2R51     0.0150  6     0.00 ! 13BPO, 1,3-bipyrrole, lf
CG1N1  CG2R61 CG2R61 CG2R61     2.0000  2   180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN), yin
CG1N1  CG2R61 CG2R61 CG2RC0     1.3000  2   180.00 ! CYIN, 5-cyanoindole; from 3CYP, 3-Cyanopyridine; alr
CG1N1  CG2R61 CG2R61 NG2R60     1.0000  2   180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN), yin
CG1N1  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) Kenno: was 5.0 1 0.0 (sic!) ==> reset to default.
CG1N1  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) Kenno: was 5.0 1 0.0 (sic!) ==> reset to default.
CG2DC1 CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC1 CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! HDZ2, hydrazone model cmpd 2 Kenno: 4.2 -> 2.4
CG2DC2 CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC2 CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! HDZ2, hydrazone model cmpd 2 Kenno: 4.2 -> 2.4
CG2N2  CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! BAMI, benzamidinium; default parameter; sz
CG2N2  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! BAMI, benzamidinium; default parameter; sz
CG2O1  CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! 3NAP, nicotinamide Kenno: 1.0 -> 3.1
CG2O1  CG2R61 CG2R61 NG2R60     5.0000  2   180.00 ! 3NAP, nicotinamide
CG2O1  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! 3NAP, nicotinamide Kenno: 4.2 -> 2.4
CG2O1  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! 3NAP, nicotinamide Kenno: 4.2 -> 2.4
CG2O2  CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate; default parameter; kevo & jal
CG2O2  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate; default parameter; kevo & jal
CG2O3  CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2O3  CG2R61 CG2R61 NG2R60     1.0000  2   180.00 ! PYRIDINE pyridine, yin
CG2O3  CG2R61 CG2R61 NG2S1      2.4000  2   180.00 ! 2XBD, Gamma 2-carboxy phenyl GA CDCA amide, corrected by kevo
CG2O3  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4
CG2O3  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4
CG2O4  CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) unmodified, yin
CG2O4  CG2R61 CG2R61 NG2R60     1.0000  2   180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) unmodified, yin
CG2O4  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) Kenno: 4.2 -> 2.4 unmodified
CG2O4  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) Kenno: 4.2 -> 2.4 unmodified
CG2O5  CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! BIPHENYL ANALOGS unmodified, peml
CG2O5  CG2R61 CG2R61 NG2R60     5.0000  2   180.00 ! 3ACP, 3-acetylpyridine unmodified
CG2O5  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! 3ACP, 3-acetylpyridine reset to default by kevo; verified by mcs
CG2O5  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! 3ACP, 3-acetylpyridine reset to default by kevo; verified by mcs
CG2R61 CG2R61 CG2R61 CG2R61     3.1000  2   180.00 ! PROT JES 8/25/89
CG2R61 CG2R61 CG2R61 CG2R62     0.5000  2   180.00 ! RIN, coumarin, isg
CG2R61 CG2R61 CG2R61 CG2R63     3.2000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R61 CG2R61 CG2R64     3.1000  2   180.00 ! 18NFD, 1,8-naphthyridine, erh
CG2R61 CG2R61 CG2R61 CG2R66     3.1000  2   180.00 ! NAMODEL difluorotoluene
CG2R61 CG2R61 CG2R61 CG2R67     3.1000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 CG2R61 CG2RC0     3.0000  2   180.00 ! INDO/TRP
CG2R61 CG2R61 CG2R61 CG311      3.1000  2   180.00 ! NAMODEL difluorotoluene
CG2R61 CG2R61 CG2R61 CG312      3.1000  2   180.00 ! BDFP, BDFD, Difuorobenzylphosphonate
CG2R61 CG2R61 CG2R61 CG321      3.1000  2   180.00 ! PROT JES 8/25/89 toluene and ethylbenzene
CG2R61 CG2R61 CG2R61 CG324      3.1000  2   180.00 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG2R61 CG2R61 CG331      3.1000  2   180.00 ! PROT toluene, adm jr., 3/7/92
CG2R61 CG2R61 CG2R61 NG2O1      2.0000  2   180.00 ! NITB, nitrobenzene
CG2R61 CG2R61 CG2R61 NG2R60     1.2000  2   180.00 ! PYR1, pyridine, yin
CG2R61 CG2R61 CG2R61 NG2R61     3.7000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R61 CG2R61 NG2R62     1.2000  2   180.00 ! PYRD, pyridazine (also applies to PYRM, pyrimidine); from PYR1, pyridine, yin; adm
CG2R61 CG2R61 CG2R61 NG2RC0     1.5000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2R61 CG2R61 NG2S1      3.1000  2   180.00 ! RETINOL PACP
CG2R61 CG2R61 CG2R61 NG2S3      5.0000  2   180.00 ! PYRIDINE aminopyridine, yin
CG2R61 CG2R61 CG2R61 NG301      1.4000  2   180.00 ! DMAN, N,N-dimethylaniline, kevo
CG2R61 CG2R61 CG2R61 NG311      3.1000  2   180.00 ! FEOZ, phenoxazine, erh based on PROT toluene, adm jr., 3/7/92
CG2R61 CG2R61 CG2R61 NG3N1      3.1000  2   180.00 ! PHHZ, phenylhydrazine, ed; reset to default param by kevo
CG2R61 CG2R61 CG2R61 OG301      3.1000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 CG2R61 OG303      3.1000  2   180.00 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 CG2R61 CG2R61 OG311      3.1000  2   180.00 ! PYRIDINE phenol, yin
CG2R61 CG2R61 CG2R61 OG312      3.1000  2   180.00 ! PROT adm jr. 8/27/91, phenoxide
CG2R61 CG2R61 CG2R61 OG3R60     3.1000  2   180.00 ! FEOZ, phenoxazine, erh based on PROT toluene, adm jr., 3/7/92
CG2R61 CG2R61 CG2R61 SG311      4.5000  2   180.00 ! FETZ, phenothiazine, erh based on toluene, adm jr., 3/7/92
CG2R61 CG2R61 CG2R61 SG3O1      3.1000  2   180.00 ! based on toluene, adm jr., 3/7/92
CG2R61 CG2R61 CG2R61 SG3O2      3.0000  2   180.00 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy
CG2R61 CG2R61 CG2R61 CLGR1      3.0000  2   180.00 ! CHLB, chlorobenzene
CG2R61 CG2R61 CG2R61 BRGR1      3.0000  2   180.00 ! BROB, bromobenzene
CG2R61 CG2R61 CG2R61 IGR1       2.1000  2   180.00 ! IODB, iodobenzene
CG2R61 CG2R61 CG2R61 HGR61      4.2000  2   180.00 ! PROT JES 8/25/89 benzene
CG2R61 CG2R61 CG2R61 HGR62      4.2000  2   180.00 ! BROB, bromobenzene
CG2R62 CG2R61 CG2R61 HGR61      4.2000  2   180.00 ! RIN, coumarin, isg
CG2R63 CG2R61 CG2R61 NG2R61     0.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R63 CG2R61 CG2R61 NG2R62     1.2000  2   180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from CG2R64 CG2R61 CG2R61 NG2R62; isg
CG2R63 CG2R61 CG2R61 HGR61      1.0000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R63 CG2R61 CG2R61 HGR62      0.5000  2   180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from CG2R64 CG2R61 CG2R61 HGR62; isg
CG2R64 CG2R61 CG2R61 CG331      3.1000  2   180.00 ! 2A46PD, 2-Amino-4,6-dimethyl-pyridine CDCA conjugate, cacha
CG2R64 CG2R61 CG2R61 NG2R62     1.2000  2   180.00 ! PTID, pteridine, erh
CG2R64 CG2R61 CG2R61 HGR61      1.0000  2   180.00 ! 18NFD, 1,8-naphthyridine, erh
CG2R64 CG2R61 CG2R61 HGR62      0.5000  2   180.00 ! PTID, pteridine, erh
CG2R66 CG2R61 CG2R61 NG2S1      3.1000  2   180.00 ! 3FBD, 3-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize
CG2R66 CG2R61 CG2R61 HGR61      4.2000  2   180.00 ! NAMODEL difluorotoluene
CG2R67 CG2R61 CG2R61 HGR61      4.2000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2RC0 CG2R61 CG2R61 BRGR1      3.1000  2   180.00 ! drug design project, xxwy
CG2RC0 CG2R61 CG2R61 HGR61      3.0000  2   180.00 ! INDO/TRP
CG2RC0 CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! drug design project, xxwy
CG311  CG2R61 CG2R61 OG311      2.4000  2   180.00 ! FBIB, Fatty Binding Inhibitior B, cacha Kenno: 4.2 -> 2.4
CG311  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! NAMODEL difluorotoluene Kenno: 4.2 -> 2.4
CG312  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! BDFP, BDFD, Difuorobenzylphosphonate Kenno: 4.2 -> 2.4
CG321  CG2R61 CG2R61 NG2R60     1.0000  2   180.00 ! PYRIDINE 3-ethylpyridine, yin
CG321  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PROT JES 8/25/89 toluene and ethylbenzene Kenno: 4.2 -> 2.4
CG321  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! PROT JES 8/25/89 toluene and ethylbenzene Kenno: 4.2 -> 2.4
CG324  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! BPIP, N-Benzyl PIP, cacha Kenno: 4.2 -> 2.4
CG331  CG2R61 CG2R61 CG331      2.4000  2   180.00 ! OXYL, o-xylene, kevo for gsk/ibm
CG331  CG2R61 CG2R61 NG2R60     1.0000  2   180.00 ! PYRIDINE 3-methylpyridine, yin
CG331  CG2R61 CG2R61 NG2S1      2.4000  2   180.00 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, corrected by kevo
CG331  CG2R61 CG2R61 OG301      2.4000  2   180.00 ! FBID, Fatty acid Binding protein Inhibitor D, cacha Kenno: 4.2 -> 2.4
CG331  CG2R61 CG2R61 OG311      2.4000  2   180.00 ! FBIA, Fatty Binding Inhibitior B, cacha Kenno: 4.2 -> 2.4
CG331  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PROT toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4
CG331  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! PROT toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4
NG2O1  CG2R61 CG2R61 HGR61      1.0000  2   180.00 ! NITB, nitrobenzene
NG2R60 CG2R61 CG2R61 NG2R60     0.9000  2   180.00 ! PYZN, pyrazine
NG2R60 CG2R61 CG2R61 NG2R62     3.0000  2   180.00 ! PTID, pteridine, erh
NG2R60 CG2R61 CG2R61 NG2S1      5.0000  2   180.00 ! 3AMP, 3-Amino pyridine, cacha
NG2R60 CG2R61 CG2R61 NG2S3      5.0000  2   180.00 ! PYRIDINE aminopyridine, yin
NG2R60 CG2R61 CG2R61 OG311      1.0000  2   180.00 ! PYRIDINE 3-hydroxypyridine Kenno: 0.0 (unlikely) -> 1.0 from 3-methylpyridine, yin
NG2R60 CG2R61 CG2R61 BRGR1      3.0000  2   180.00 ! 3A5BPD, Gamma-3-Amino-5-bromo Pyridine GA CDCA Amide, cacha
NG2R60 CG2R61 CG2R61 HGR61      2.8000  2   180.00 ! PYRIDINE pyridine, yin
NG2R60 CG2R61 CG2R61 HGR62      6.0000  2   180.00 ! PYZN, pyrazine
NG2R61 CG2R61 CG2R61 HGR61      0.8000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg (may need to be re-evaluated; ideally re-check INDZ with molvib_energy script and also look at URA2S molvib)
NG2R61 CG2R61 CG2R61 HGR62      0.8000  2   180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from NG2RC0 CG2R61 CG2R61 HGR61; isg (may need to be re-evaluated; ideally re-check INDZ with molvib_energy script and also look at URA2S molvib)
NG2R62 CG2R61 CG2R61 NG2R62     0.5000  2   180.00 ! TRIB, triazine124
NG2R62 CG2R61 CG2R61 HGR61      2.8000  2   180.00 ! PYRD, pyridazine
NG2R62 CG2R61 CG2R61 HGR62      6.0000  2   180.00 ! TRIB, triazine124
NG2RC0 CG2R61 CG2R61 HGR61      0.8000  2   180.00 ! INDZ, indolizine, kevo
NG2S1  CG2R61 CG2R61 OG301      2.4000  2   180.00 ! 2AMFD, Gamma 2-amino phenyl methyl ether, corrected by kevo
NG2S1  CG2R61 CG2R61 OG311      2.4000  2   180.00 ! 2AMF, 2-acetamide phenol, cacha Kenno: 4.2 -> 2.4
NG2S1  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! RETINOL PACP Kenno: 4.2 -> 2.4
NG2S1  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! 3AMP, 3-Amino pyridine, cacha Kenno: 4.2 -> 2.4
NG2S3  CG2R61 CG2R61 NG2S3      3.1000  2   180.00 ! PYRIDINE diaminopyridine. Kenno: Change to 2.4 ???
NG2S3  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4
NG2S3  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4
NG301  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! DMAN, N,N-dimethylaniline; from NG311 CG2R61 CG2R61 HGR61; sc
NG311  CG2R61 CG2R61 OG3R60     2.5800  2   180.00 ! FEOZ, phenoxazine fit_dihedral, erh
NG311  CG2R61 CG2R61 SG311      3.5700  2   180.00 ! FETZ, phenothiazine fit_dihedral, erh
NG311  CG2R61 CG2R61 SG3O2      2.4000  2   180.00 ! OBTZ, sulfonamide heterocycle in drug HCTZ, xxwy
NG311  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! FEOZ, phenoxazine, erh
NG3N1  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PHHZ, phenylhydrazine, ed; reset to default param by kevo
OG301  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! BIPHENYL ANALOGS, peml. Kenno: 4.2 -> 2.4
OG303  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PROTNA phenol phosphate, 6/94, adm jr. Kenno: 4.2 -> 2.4
OG311  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PROT JES 8/25/89 phenol Kenno: 4.2 -> 2.4
OG311  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! PROT JES 8/25/89 phenol Kenno: 4.2 -> 2.4
OG312  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PROT adm jr. 8/27/91, phenoxide Kenno: 4.2 -> 2.4
OG3R60 CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! FEOZ, phenoxazine, erh
SG311  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! FETZ, phenothiazine, erh based on toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4
SG3O1  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! based on toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4
SG3O2  CG2R61 CG2R61 HGR61      2.1000  2   180.00 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy
CLGR1  CG2R61 CG2R61 HGR62      3.0000  2   180.00 ! CHLB, chlorobenzene
BRGR1  CG2R61 CG2R61 HGR62      3.0000  2   180.00 ! BROB, bromobenzene
IGR1   CG2R61 CG2R61 HGR62      3.0000  2   180.00 ! IODB, iodobenzene
HGR61  CG2R61 CG2R61 HGR61      2.4000  2   180.00 ! PROT JES 8/25/89 benzene
HGR61  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! BROB, bromobenzene
HGR62  CG2R61 CG2R61 HGR62      2.4000  2   180.00 ! TRIB, triazine124
CG2R61 CG2R61 CG2R62 CG2R62     0.5000  2   180.00 ! RIN, coumarin, isg
CG2R61 CG2R61 CG2R62 CG2R63     3.1000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R61 CG2R62 NG2R61     7.0000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R61 CG2R62 NG2R62     1.2000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R61 CG2R61 CG2R62 OG3R60     3.1000  2   180.00 ! RIN, coumarin, isg
HGR61  CG2R61 CG2R62 CG2R62     3.1000  2   180.00 ! RIN, coumarin, isg
HGR61  CG2R61 CG2R62 CG2R63     1.0000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
HGR61  CG2R61 CG2R62 NG2R61     0.4000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
HGR61  CG2R61 CG2R62 NG2R62     2.8000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
HGR61  CG2R61 CG2R62 OG3R60     2.4000  2   180.00 ! RIN, coumarin, isg
CG2R61 CG2R61 CG2R63 NG2R61     0.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R61 CG2R63 NG2R67     0.5000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R61 CG2R61 CG2R63 NG2R61, YTS2; isg
CG2R61 CG2R61 CG2R63 SG2D1      4.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
HGR62  CG2R61 CG2R63 NG2R61     1.0000  2   180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from HGR62 CG2R62 CG2R63 NG2R61; isg
HGR62  CG2R61 CG2R63 NG2R67     1.0000  2   180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from HGR62  CG2R62 CG2R63 NG2R61, NA; isg
HGR62  CG2R61 CG2R63 SG2D1      2.4000  2   180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from SG311 CG2R61 CG2R61 HGR61; isg
CG2R61 CG2R61 CG2R64 NG2R60     1.2000  2   180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
CG2R61 CG2R61 CG2R64 NG2R62     1.2000  2   180.00 ! 18NFD, 1,8-naphthyridine, from PYR1, pyridine, erh
CG2R61 CG2R61 CG2R64 NG2S1      3.1000  2   180.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo
NG2R60 CG2R61 CG2R64 NG2R62     1.5000  2     0.00 ! PTID, pteridine, erh
OG311  CG2R61 CG2R64 NG2R60     3.1000  2   180.00 ! 2A3HPD, cacha
OG311  CG2R61 CG2R64 NG2S1      2.4000  2   180.00 ! 2A3HPD, cacha
HGR61  CG2R61 CG2R64 NG2R60     2.8000  2   180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
HGR61  CG2R61 CG2R64 NG2S1      2.4000  2   180.00 ! 2AMP, 2-amino pyridine, default parameter by analogy to PACP, kevo
CG2R61 CG2R61 CG2R66 CG2R61     3.1000  2   180.00 ! NAMODEL difluorotoluene
CG2R61 CG2R61 CG2R66 CG2R67     3.10  2   180.00 ! PYO2F , from CG2R61 CG2R61 CG2R66 CG2R61, penalty= 0.5
CG2R61 CG2R61 CG2R66 FGR1       4.5000  2   180.00 ! NAMODEL difluorotoluene
CG2R66 CG2R61 CG2R66 CG2R61     3.1000  2   180.00 ! NAMODEL difluorotoluene
CG2R66 CG2R61 CG2R66 FGR1       4.5000  2   180.00 ! NAMODEL difluorotoluene
CG331  CG2R61 CG2R66 CG2R61     3.1000  2   180.00 ! NAMODEL difluorotoluene
CG331  CG2R61 CG2R66 FGR1       4.5000  2   180.00 ! NAMODEL difluorotoluene
NG2R60 CG2R61 CG2R66 CG2R61     1.2000  2   180.00 ! 3FLP, 3-fluoropyridine. Kenno: copied from pyridine while retrofitting CG2R66 ==> re-optimize
NG2R60 CG2R61 CG2R66 FGR1       3.1000  2   180.00 ! PYRIDINE fluoropyridine, yin
NG2S1  CG2R61 CG2R66 CG2R61     3.1000  2   180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize
NG2S1  CG2R61 CG2R66 FGR1       2.4000  2   180.00 ! 2FBD, Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha Kenno: 3.1 -> 2.4
HGR62  CG2R61 CG2R66 CG2R61     4.2000  2   180.00 ! NAMODEL difluorotoluene
HGR62  CG2R61 CG2R66 CG2R67     4.20  2   180.00 ! PYO2F , from HGR62 CG2R61 CG2R66 CG2R61, penalty= 0.5
HGR62  CG2R61 CG2R66 FGR1       2.4000  2   180.00 ! NAMODEL difluorotoluene
CG2R61 CG2R61 CG2R67 CG2R61     3.1000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 CG2R67 CG2R66     3.10  2   180.00 ! PYO2F , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 1.5
CG2R61 CG2R61 CG2R67 CG2R67     3.1000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 CG2R67 CG2RC0     0.2500  2   180.00 ! CRBZ, carbazole, erh
CG2R61 CG2R61 CG2R67 NG2R60     1.2000  2   180.00 ! 22BPY, 2,2'-bipyridine, from CG2R61 CG2R61 CG2R61 NG2R60, kevo
CG2R61 CG2R61 CG2R67 NG2R67     3.1000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R61 CG2R61 CG2R61 CG2R61; isg
NG2R60 CG2R61 CG2R67 CG2R61     1.2000  2   180.00 ! 3PHP, 3-phenyl-pyridine; Kenno: 3.1 -> 1.2 from PYRIDINE pyridine, yin
NG2R60 CG2R61 CG2R67 CG2R67     1.0000  2   180.00 ! 3PHP, 3-phenyl-pyridine, Kenno: 3.1 -> 1.0 from 3-methylpyridine, yin
HGR61  CG2R61 CG2R67 CG2R61     4.2000  2   180.00 ! BIPHENYL ANALOGS, peml
HGR61  CG2R61 CG2R67 CG2R66     4.20  2   180.00 ! PYO2F , from HGR61 CG2R61 CG2R67 CG2R61, penalty= 1.5
HGR61  CG2R61 CG2R67 CG2R67     4.2000  2   180.00 ! BIPHENYL ANALOGS, peml
HGR61  CG2R61 CG2R67 CG2RC0     3.0000  2   180.00 ! CRBZ, carbazole, erh
HGR61  CG2R61 CG2R67 NG2R60     2.8000  2   180.00 ! 22BPY, 2,2'-bipyridine, from NG2R60 CG2R61 CG2R61 HGR61, kevo
HGR61  CG2R61 CG2R67 NG2R67     2.8000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R60 CG2R61 CG2R61 HGR61; isg
HGR62  CG2R61 CG2R67 CG2R61     4.2000  2   180.00 ! BIPHENYL ANALOGS, peml
HGR62  CG2R61 CG2R67 CG2R67     4.2000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2O1  CG2R61 CG2RC0 CG2RC0     3.1000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2O1  CG2R61 CG2RC0 NG2R51     2.8000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2R61 CG2R61 CG2RC0 CG25C1     3.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R61 CG2R61 CG2RC0 CG25C2     3.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R61 CG2R61 CG2RC0 CG2R51     4.0000  2   180.00 ! INDO/TRP
CG2R61 CG2R61 CG2RC0 CG2R52     1.5000  2   180.00 ! INDA, 1H-indazole, kevo
CG2R61 CG2R61 CG2RC0 CG2R67     0.2500  2   180.00 ! CRBZ, carbazole, erh
CG2R61 CG2R61 CG2RC0 CG2RC0     3.0000  2   180.00 ! INDO/TRP
CG2R61 CG2R61 CG2RC0 CG3C52     0.0000  2   180.00 ! 3HIN, 3H-indole, kevo
CG2R61 CG2R61 CG2RC0 NG2R50     1.5000  2   180.00 ! ZIMI, benzimidazole, kevo
CG2R61 CG2R61 CG2RC0 NG2R51     3.0000  2   180.00 ! INDO/TRP
CG2R61 CG2R61 CG2RC0 NG2RC0     3.5000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2R61 CG2RC0 NG3C51     6.0000  2   180.00 ! INDI, indoline, kevo
CG2R61 CG2R61 CG2RC0 OG2R50     0.0000  2   180.00 ! ZFUR, benzofuran, kevo
CG2R61 CG2R61 CG2RC0 OG3C51     2.0000  2   180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi
CG2R61 CG2R61 CG2RC0 SG2R50     0.0000  2   180.00 ! ZTHP, benzothiophene, kevo
NG2R62 CG2R61 CG2RC0 CG2RC0     2.2000  2   180.00 ! PUR9, purine(N9H), kevo
NG2R62 CG2R61 CG2RC0 NG2R50     0.0000  2   180.00 ! PUR9, purine(N9H), kevo
NG2R62 CG2R61 CG2RC0 NG2R51     0.0000  2   180.00 ! PUR7, purine(N7H), kevo
HGR61  CG2R61 CG2RC0 CG25C1     3.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
HGR61  CG2R61 CG2RC0 CG25C2     3.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
HGR61  CG2R61 CG2RC0 CG2R51     4.0000  2   180.00 ! INDO/TRP
HGR61  CG2R61 CG2RC0 CG2R52     0.0000  2   180.00 ! INDA, 1H-indazole, kevo
HGR61  CG2R61 CG2RC0 CG2R67     3.0000  2   180.00 ! CRBZ, carbazole, erh
HGR61  CG2R61 CG2RC0 CG2RC0     3.0000  2   180.00 ! INDO/TRP
HGR61  CG2R61 CG2RC0 CG3C52     0.0000  2   180.00 ! 3HIN, 3H-indole, kevo
HGR61  CG2R61 CG2RC0 NG2R50     0.8000  2   180.00 ! ZIMI, benzimidazole, kevo
HGR61  CG2R61 CG2RC0 NG2R51     3.0000  2   180.00 ! INDO/TRP
HGR61  CG2R61 CG2RC0 NG2RC0     0.0000  2   180.00 ! INDZ, indolizine, kevo
HGR61  CG2R61 CG2RC0 NG3C51     0.0000  2   180.00 ! INDI, indoline, kevo
HGR61  CG2R61 CG2RC0 OG2R50     0.0000  2   180.00 ! ZFUR, benzofuran, kevo
HGR61  CG2R61 CG2RC0 OG3C51     2.4000  2   180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi
HGR61  CG2R61 CG2RC0 SG2R50     0.0000  2   180.00 ! ZTHP, benzothiophene, kevo
HGR62  CG2R61 CG2RC0 CG25C1     2.4000  2   180.00 ! drug design project, xxwy
HGR62  CG2R61 CG2RC0 CG25C2     2.4000  2   180.00 ! drug design project, xxwy
HGR62  CG2R61 CG2RC0 CG2RC0     4.2000  2   180.00 ! PUR7, purine(N7H); PUR9, purine(N9H), kevo
HGR62  CG2R61 CG2RC0 NG2R50     1.0000  2   180.00 ! PUR9, purine(N9H), kevo
HGR62  CG2R61 CG2RC0 NG2R51     0.0000  2   180.00 ! PUR7, purine(N7H), kevo
CG2R61 CG2R61 CG311  CG2O3      0.2300  2   180.00 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha
CG2R61 CG2R61 CG311  CG321      0.2300  2   180.00 ! Slack parameter from difluorotoluene picked up by FBIC ==> RE-OPTIMIZE !!!
CG2R61 CG2R61 CG311  CG331      0.2300  2   180.00 ! FBIB, Fatty Binding Inhibitior B, cacha
CG2R61 CG2R61 CG311  HGA1       0.1000  6   180.00 ! NAMODEL difluorotoluene
CG2R61 CG2R61 CG312  PG1        0.1500  2   180.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize?
CG2R61 CG2R61 CG312  PG2        0.1500  2   180.00 ! BDFD, Difuorobenzylphosphonate / re-optimize?
CG2R61 CG2R61 CG312  FGA2       0.3000  2     0.00 ! BDFP, BDFD, Difuorobenzylphosphonate
CG2R61 CG2R61 CG321  CG2R61     0.2300  2   180.00 ! PYRIDINE pyr-CH2C6H5, yin
CG2R61 CG2R61 CG321  CG311      0.2300  2   180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92
CG2R61 CG2R61 CG321  CG314      0.2300  2   180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92
CG2R61 CG2R61 CG321  CG321      0.2300  2   180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92
CG2R61 CG2R61 CG321  CG331      0.2300  2   180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92
CG2R61 CG2R61 CG321  NG2S1      0.1190  2     0.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG2R61 CG321  NG2S1      0.1320  4   180.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG2R61 CG321  NG2S1      0.0130  6   180.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG2R61 CG321  OG302      0.0000  2     0.00 ! ABGA, ALPHA BENZYL GLU ACID CDCA AMIDE, cacha
CG2R61 CG2R61 CG321  OG311      0.0000  2     0.00 ! 3CAP, carbinol-pyridine (PYRIDINE pyr-CH2OH), yin
CG2R61 CG2R61 CG321  PG1        0.2000  2   180.00 ! BDFP, Benzylphosphonate \ re-optimize?
CG2R61 CG2R61 CG321  PG2        0.2000  2   180.00 ! BDFD, Benzylphosphonate / re-optimize?
CG2R61 CG2R61 CG321  HGA2       0.0020  6     0.00 ! PROT toluene, adm jr., 3/7/92
NG2R60 CG2R61 CG321  CG321      0.2300  2   180.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, corrected by kevo
NG2R60 CG2R61 CG321  HGA2       0.0020  6     0.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, corrected by kevo
CG2R61 CG2R61 CG324  NG3P1      0.1500  2   180.00 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG2R61 CG324  NG3P3      0.3300  2     0.00 ! 4FBA, optimized using CCCN mp2 scan, pram
CG2R61 CG2R61 CG324  HGA2       0.0000  2     0.00 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG2R61 CG331  HGA3       0.0020  6     0.00 ! PYRIDINE toluene Kenno: 180 -> 0
CG2R66 CG2R61 CG331  HGA3       0.0020  6     0.00 ! PYRIDINE toluene Kenno: 180 -> 0
NG2R60 CG2R61 CG331  HGA3       0.0030  6   180.00 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, cacha
CG2R61 CG2R61 NG2O1  OG2N1      0.9000  2   180.00 ! NITB, nitrobenzene
CG2R61 CG2R61 NG2R60 CG2R61     1.2000  2   180.00 ! PYRIDINE pyridine, yin
CG2R61 CG2R61 NG2R60 CG2R64     1.2000  2   180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
CG2R61 CG2R61 NG2R60 CG2R67     1.2000  2   180.00 ! 22BPY, 2,2'-bipyridine, from CG2R61 CG2R61 NG2R60 CG2R61, kevo
CG2R64 CG2R61 NG2R60 CG2R61     2.2000  2   180.00 ! PTID, pteridine, erh
CG2R66 CG2R61 NG2R60 CG2R61     1.2000  2   180.00 ! 3FLP, 3-fluoropyridine. Kenno: copied from pyridine while retrofitting CG2R66 ==> re-optimize
CG2R67 CG2R61 NG2R60 CG2R61     1.2000  2   180.00 ! 3PHP, 3-phenyl-pyridine, yin
CG321  CG2R61 NG2R60 CG2R61     3.1000  2   180.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, cacha
CG331  CG2R61 NG2R60 CG2R61     3.1000  2   180.00 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, cacha
CG331  CG2R61 NG2R60 CG2R64     3.1000  2   180.00 ! 2A46PD, 2-Amino-4,6-dimethyl-pyridine CDCA conjugate, cacha
BRGR1  CG2R61 NG2R60 CG2R61     3.0000  2   180.00 ! 3A6BPD, Gamma-3-Amino-6-bromo Pyridine GA CDCA Amide, cacha
HGR62  CG2R61 NG2R60 CG2R61     5.8000  2   180.00 ! PYR1 pyridine, yin ! got overwritten with "slack parameter" during big renaming operation (par_cgenff_1e_unsorted). Restored to original from toppar_all22_prot_pyridines.
HGR62  CG2R61 NG2R60 CG2R64     5.8000  2   180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
HGR62  CG2R61 NG2R60 CG2R67     5.2500  2   180.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R61 NG2R61 CG2R63     0.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R61 NG2R61 HGP1       1.0000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
HGR62  CG2R61 NG2R61 CG2R63     4.6000  2   180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from HGR62 CG2R62 NG2R61 CG2R63; isg
HGR62  CG2R61 NG2R61 HGP1       1.2000  2   180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from HGR62 CG2R62 NG2R61 HGP1; isg
CG2R61 CG2R61 NG2R62 CG2R64     2.0000  2   180.00 ! PYRM, pyrimidine
CG2R61 CG2R61 NG2R62 NG2R62     0.8000  2   180.00 ! PYRD, pyridazine
CG2RC0 CG2R61 NG2R62 CG2R64     2.2000  2   180.00 ! PUR9, purine(N9H), kevo
HGR62  CG2R61 NG2R62 CG2R64     7.3000  2   180.00 ! PYRM, pyrimidine
HGR62  CG2R61 NG2R62 NG2R62     2.8000  2   180.00 ! PYRD, pyridazine
CG2R61 CG2R61 NG2RC0 CG2R51     0.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2R61 NG2RC0 CG2RC0     0.5000  2   180.00 ! INDZ, indolizine, kevo
HGR62  CG2R61 NG2RC0 CG2R51     0.0000  2   180.00 ! INDZ, indolizine, kevo
HGR62  CG2R61 NG2RC0 CG2RC0     1.9000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2R61 NG2S1  CG2O1      1.2000  2   180.00 ! RETINOL PACP
CG2R61 CG2R61 NG2S1  HGP1       0.5000  2   180.00 ! RETINOL PACP
CG2R66 CG2R61 NG2S1  CG2O1      1.2000  2   180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize
CG2R66 CG2R61 NG2S1  CG2O1      1.0000  3   180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize
CG2R66 CG2R61 NG2S1  HGP1       0.5000  2   180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize
CG2R61 CG2R61 NG2S3  HGP4       1.3500  2   180.00 ! PYRIDINE aminopyridine. kevo: 1.80 --> 1.35
CG2R61 CG2R61 NG301  CG331      0.9600  2   180.00 ! DMAN, N,N-dimethylaniline, kevo
CG2R61 CG2R61 NG301  CG331      0.1050  4     0.00 ! DMAN, N,N-dimethylaniline, kevo
CG2R61 CG2R61 NG301  CG331      0.0350  6   180.00 ! DMAN, N,N-dimethylaniline, kevo
CG2R61 CG2R61 NG311  CG2R61     0.4400  2     0.00 ! FEOZ, phenoxazine fit_dihedral, erh
CG2R61 CG2R61 NG311  CG321      1.2000  2   180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
CG2R61 CG2R61 NG311  CG321      0.3000  4     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
CG2R61 CG2R61 NG311  SG3O2      0.2000  2   180.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 CG2R61 NG311  HGP1       0.5000  2   180.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 CG2R61 NG311  HGPAM1     0.3200  2   180.00 ! FEOZ, phenoxazine fit_dihedral, erh
CG2R61 CG2R61 NG3N1  NG3N1      2.3700  2   180.00 ! PHHZ, phenylhydrazine, ed
CG2R61 CG2R61 NG3N1  HGP1       0.0000  2     0.00 ! PHHZ, phenylhydrazine, ed
CG2R61 CG2R61 OG301  CG2R61     1.2000  2   180.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R61 OG301  CG321      1.6200  2   180.00 ! ETOB, Ethoxybenzene, cacha
CG2R61 CG2R61 OG301  CG321      0.1900  4   180.00 ! ETOB, Ethoxybenzene, cacha
CG2R61 CG2R61 OG301  CG331      1.5800  2   180.00 ! MEOB, Methoxybenzene update, yxu
CG2R61 CG2R61 OG301  CG331      0.2000  4   180.00 ! MEOB, Methoxybenzene update, yxu
CG2R61 CG2R61 OG303  PG1        1.4000  2   180.00 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 CG2R61 OG303  SG3O2      0.5100  2   180.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy
CG2R61 CG2R61 OG303  SG3O2      0.1500  4     0.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy
CG2R61 CG2R61 OG311  HGP1       0.9900  2   180.00 ! PROT phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
CG2R64 CG2R61 OG311  HGP1       0.9900  2   180.00 ! 2A3HPD, from PROT phenol, cacha
CG2R61 CG2R61 OG3R60 CG2R61     0.7600  2     0.00 ! FEOZ, phenoxazine fit_dihedral, erh
CG2R61 CG2R61 SG311  CG2R61     1.7500  2     0.00 ! FETZ, phenothiazine fit_dihedral, erh
CG2R61 CG2R61 SG3O1  OG2P1      0.0040  6     0.00 ! benzene sulfonic acid anion, og
CG2R61 CG2R61 SG3O2  NG311      0.2200  2     0.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG2R61 CG2R61 SG3O2  NG321      0.3500  2     0.00 ! BSAM, benzenesulfonamide, xxwy
CG2R61 CG2R61 SG3O2  OG2P1      0.0000  6     0.00 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy
CG2O1  CG2R62 CG2R62 CG2R62     3.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2O1  CG2R62 CG2R62 NG2R61     2.5000  2   180.00 ! NA ppi, jjp1/adm jr. 7/95
CG2O1  CG2R62 CG2R62 HGR63      1.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R61 CG2R62 CG2R62 CG2R61     2.5000  2   180.00 ! RIN, coumarin, isg
CG2R61 CG2R62 CG2R62 CG2R62     2.0000  2   180.00 ! RIN, coumarin, isg
CG2R61 CG2R62 CG2R62 CG2R63     3.7000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 CG2R62 NG2R61     3.5000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 CG2R62 NG2R62     3.1000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R61 CG2R62 CG2R62 OG3R60     3.9000  2   180.00 ! RIN, coumarin, isg
CG2R61 CG2R62 CG2R62 HGR62      1.0000  2   180.00 ! RIN, coumarin, isg
CG2R62 CG2R62 CG2R62 CG2R62     6.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 CG2R62 CG2R62 CG2R63     3.0000  2   180.00 ! 2PYO, 2-Pyridone, xxwy
CG2R62 CG2R62 CG2R62 NG2R61     7.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 CG2R62 CG2R62 NG2R62     1.2000  2   180.00 ! 5FOP, PYRH; from CG2R61 CG2R61 CG2R61 NG2R62, PYRD, PYRM and CG2R61 CG2R61 CG2R61 NG2R60, PYR1; yxu
CG2R62 CG2R62 CG2R62 NG2R67     3.5000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R61 CG2R62 CG2R62 NG2R61, YTHY; isg
CG2R62 CG2R62 CG2R62 OG3R60     0.4000  2   180.00 ! RIN, coumarin, isg
CG2R62 CG2R62 CG2R62 HGR62      1.0000  2   180.00 ! 2PYO, 2-Pyridone, xxwy
CG2R62 CG2R62 CG2R62 HGR63      1.0000  2   180.00 ! NA bases
CG2R63 CG2R62 CG2R62 CG2R67     3.70  2   180.00 ! pyo3b , from CG2R61 CG2R62 CG2R62 CG2R63, penalty= 0.5
CG2R63 CG2R62 CG2R62 NG2R61     3.0000  2   180.00 ! NA T
CG2R63 CG2R62 CG2R62 NG2R62     0.5000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R63 CG2R62 CG2R62 NG2R67     3.0000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R63 CG2R62 CG2R62 NG2R61; isg
CG2R63 CG2R62 CG2R62 HGR62      1.0000  2   180.00 ! NA bases
CG2R64 CG2R62 CG2R62 NG2R61     6.0000  2   180.00 ! NA C
CG2R64 CG2R62 CG2R62 HGR62      4.0000  2   180.00 ! NA 5mc, adm jr. 9/9/93
CG2R67 CG2R62 CG2R62 NG2R61     3.50  2   180.00 ! pyo2b , from CG2R61 CG2R62 CG2R62 NG2R61, penalty= 0.5
CG2R67 CG2R62 CG2R62 HGR62      1.00  2   180.00 ! pyo2b , from CG2R61 CG2R62 CG2R62 HGR62, penalty= 0.5
CG2R67 CG2R62 CG2R62 HGR63      1.00  2   180.00 ! PIUB , from CG2R61 CG2R62 CG2R62 HGR62, penalty= 1.5
CG331  CG2R62 CG2R62 NG2R61     4.0000  2   180.00 ! NA 5mc, adm jr. 9/9/93
CG331  CG2R62 CG2R62 HGR62      4.0000  2   180.00 ! NA 5mc, adm jr. 9/9/93
NG2R61 CG2R62 CG2R62 HGR62      3.4000  2   180.00 ! NA C
NG2R61 CG2R62 CG2R62 HGR63      7.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
NG2R62 CG2R62 CG2R62 HGR62      6.0000  2   180.00 ! 43HPY, 4(3H)-pyrimidinone; from NG2R62 CG2R61 CG2R61 HGR62; isg
NG2R62 CG2R62 CG2R62 HGR63      1.10  2   180.00 ! PYRH ,6.0000  2   180.00 ! from NG2R62 CG2R62 CG2R62 HGR62, penalty= 1
NG2R67 CG2R62 CG2R62 HGR62      3.4000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R61 CG2R62 CG2R62 HGR62; isg
HGR62  CG2R62 CG2R62 HGR62      3.0000  2   180.00 ! NA U
HGR63  CG2R62 CG2R62 HGR63      2.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R61 CG2R62 CG2R63 NG2R61     1.8000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 CG2R63 OG2D4      1.0000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 CG2R63 SG2D1      4.5000  2   180.00 ! YT2S, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone; from CG2R61 CG2R61 CG2R61 SG311, FETZ; isg
CG2R62 CG2R62 CG2R63 CG2R62     1.6000  2   180.00 ! 4PYO, 4(1H)-pyridinone, isg
CG2R62 CG2R62 CG2R63 NG2R61     1.8000  2   180.00 ! NA T
CG2R62 CG2R62 CG2R63 NG2R67     1.8000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R61 CG2R62 CG2R63 NG2R61, YTHY; isg
CG2R62 CG2R62 CG2R63 OG2D4      1.0000  2   180.00 ! NA bases
CG2R62 CG2R62 CG2R63 OG3R60     0.4000  2   180.00 ! RIN, coumarin, isg
CG2R62 CG2R62 CG2R63 SG2D1      4.5000  2   180.00 ! YT2S, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone; from CG2R61 CG2R61 CG2R61 SG311, FETZ; isg
CG2R67 CG2R62 CG2R63 NG2R61     1.80  2   180.00 ! pyo2b , from CG2R61 CG2R62 CG2R63 NG2R61, penalty= 0.5
CG2R67 CG2R62 CG2R63 OG2D4      1.00  2   180.00 ! pyo2b , from CG2R61 CG2R62 CG2R63 OG2D4, penalty= 0.5
CG331  CG2R62 CG2R63 NG2R61     5.6000  2   180.00 ! NA T
CG331  CG2R62 CG2R63 OG2D4      1.0000  2   180.00 ! NA bases
HGR62  CG2R62 CG2R63 CG2R62     0.5000  2   180.00 ! 4PYO, 4(1H)-pyridinone, isg
HGR62  CG2R62 CG2R63 NG2R61     1.0000  2   180.00 ! NA bases
HGR62  CG2R62 CG2R63 NG2R67     0.8000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from NG2R61 CG2R61 CG2R61 HGR61 , YTS2; isg
HGR62  CG2R62 CG2R63 OG2D4      6.0000  2   180.00 ! NA U
HGR62  CG2R62 CG2R63 OG3R60     2.4000  2   180.00 ! RIN, coumarin, isg
HGR62  CG2R62 CG2R63 SG2D1      2.4000  2   180.00 ! URA4S, 3,4-dihydro-4-thioxo-2(1H)-pyrimidinone; from SG311 CG2R61 CG2R61 HGR61; isg
CG2R62 CG2R62 CG2R64 NG2R62     0.6000  2   180.00 ! NA C
CG2R62 CG2R62 CG2R64 NG2S3      2.0000  2   180.00 ! NA C
CG2R62 CG2R62 CG2R64 NG301      3.1000  2   180.00 ! TMC, from 4MC, yxu
HGR62  CG2R62 CG2R64 NG2R62     3.4000  2   180.00 ! NA C
HGR62  CG2R62 CG2R64 NG2S3      2.0000  2   180.00 ! NA C
HGR62  CG2R62 CG2R64 NG301      0.0000  2   180.00 ! TMC, from 4MC, yxu
CG2R62 CG2R62 CG2R67 CG2R62     3.10  2   180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 6
CG2R62 CG2R62 CG2R67 CG2R67     3.10  2   180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R67, penalty= 5.5
CG2R63 CG2R62 CG2R67 CG2R62     3.10  2   180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 8.5
CG2R63 CG2R62 CG2R67 CG2R67     3.10  2   180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R67, penalty= 8
NG2R61 CG2R62 CG2R67 CG2R62     1.20  2   180.00 ! pyo3b , from NG2R60 CG2R61 CG2R67 CG2R61, penalty= 27.5
NG2R61 CG2R62 CG2R67 CG2R67     1.00  2   180.00 ! pyo3b , from NG2R60 CG2R61 CG2R67 CG2R67, penalty= 27
NG2R62 CG2R62 CG2R67 CG2R62      1.20  2   180.00 ! PYRF , from NG2R60 CG2R61 CG2R67 CG2R61, penalty= 6.5
NG2R62 CG2R62 CG2R67 CG2R67      1.00  2   180.00 ! PYRF , from NG2R60 CG2R61 CG2R67 CG2R67, penalty= 6
HGR62  CG2R62 CG2R67 CG2R62     4.20  2   180.00 ! pyo2b , from HGR62 CG2R61 CG2R67 CG2R61, penalty= 5.5
HGR62  CG2R62 CG2R67 CG2R67     4.20  2   180.00 ! pyo2b , from HGR62 CG2R61 CG2R67 CG2R67, penalty= 5
HGR63  CG2R62 CG2R67 CG2R62     4.20  2   180.00 ! PIUB , from HGR62 CG2R61 CG2R67 CG2R61, penalty= 6.5
HGR63  CG2R62 CG2R67 CG2R67     4.20  2   180.00 ! PIUB , from HGR62 CG2R61 CG2R67 CG2R67, penalty= 6
CG2R62 CG2R62 CG331  HGA3       0.4600  3     0.00 ! NA T
CG2R63 CG2R62 CG331  HGA3       0.4600  3     0.00 ! NA T
CG2R61 CG2R62 NG2R61 CG2R63     0.6000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R61 CG2R62 NG2R61 HGP1       1.0000  2   180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg
CG2R62 CG2R62 NG2R61 CG2R62     4.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R62 CG2R62 NG2R61 CG2R63     0.6000  2   180.00 ! NA C
CG2R62 CG2R62 NG2R61 CG331     11.0000  2   180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm
CG2R62 CG2R62 NG2R61 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
CG2R62 CG2R62 NG2R61 CG3C53    11.0000  2   180.00 ! NA, glycosyl linkage
CG2R62 CG2R62 NG2R61 CG3RC1     1.0000  2   180.00 ! NA bases
CG2R62 CG2R62 NG2R61 HGP1       1.0000  2   180.00 ! NA base
CG2R62 CG2R62 NG2R61 HGP2       1.0000  2   180.00 ! NA base
CG2R67 CG2R62 NG2R61 CG2R62      4.00  2   180.00 ! PYRF , from CG2R62 CG2R62 NG2R61 CG2R62, penalty= 1.5
CG2R67 CG2R62 NG2R61 CG2R63     0.60  2   180.00 ! pyo3b , from CG2R61 CG2R62 NG2R61 CG2R63, penalty= 0.5
CG2R67 CG2R62 NG2R61 HGP1       1.00  2   180.00 ! pyo3b , from CG2R61 CG2R62 NG2R61 HGP1, penalty= 0.5
CG2R67 CG2R62 NG2R61 HGP2        1.00  2   180.00 ! PYRF , from CG2R62 CG2R62 NG2R61 HGP2, penalty= 1.5
NG2R62 CG2R62 NG2R61 CG2R62     0.15  2   180.00 ! PYRH ,0.2000  2   180.00 ! from NG2R62 CG2R64 NG2R61 CG2R63, penalty= 17
NG2R62 CG2R62 NG2R61 HGP2       3.20  2   180.00 ! PYRH ,3.6000  2   180.00 ! from NG2R62 CG2R64 NG2R61 HGP1, penalty= 18
HGR62  CG2R62 NG2R61 CG2R62     5.6000  2   180.00 ! 4PYO, 4(1H)-pyridinone, isg
HGR62  CG2R62 NG2R61 CG2R63     4.6000  2   180.00 ! NA C
HGR62  CG2R62 NG2R61 CG331      0.3000  2   180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm
HGR62  CG2R62 NG2R61 CG3C51     0.3000  2   180.00 ! NA, glycosyl linkage
HGR62  CG2R62 NG2R61 CG3RC1     1.0000  2   180.00 ! NA bases
HGR62  CG2R62 NG2R61 HGP1       1.2000  2   180.00 ! adjusted for 2PYO,URAC,4PYO, kevo,isg,xxwy 8/13
HGR63  CG2R62 NG2R61 CG2R62     7.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
HGR63  CG2R62 NG2R61 CG3C53     1.0000  2   180.00 ! NA base
HGR63  CG2R62 NG2R61 HGP2       3.0000  2   180.00 ! NA nad/ppi, jjp1/adm jr. 7/95
CG2R61 CG2R62 NG2R62 CG2R64     2.0000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R62 CG2R62 NG2R62 CG2R62     2.70  2   180.00 ! PYRH ,0.5000  2   180.00 ! from CG2R62 CG2R62 NG2R62 CG2R64, penalty= 2.5
CG2R62 CG2R62 NG2R62 CG2R64     0.5000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R67 CG2R62 NG2R62 CG2R62      2.00  2   180.00 ! PYRF , from CG2R61 CG2R62 NG2R62 CG2R64, penalty= 3
NG2R61 CG2R62 NG2R62 CG2R62     3.00  2   180.00 ! PYRH ,4.0000  2   180.00 ! from NG2R61 CG2R64 NG2R62 CG2R62, penalty= 15
HGR62  CG2R62 NG2R62 CG2R64     7.3000  2   180.00 ! 43HPY, 4(3H)-pyrimidinone; from HGR62 CG2R61 NG2R62 CG2R64; isg
HGR63  CG2R62 NG2R62 CG2R62     7.40  2   180.00 ! PYRH ,7.3000  2   180.00 ! from HGR62 CG2R62 NG2R62 CG2R64, penalty= 3.5
CG2R62 CG2R62 NG2R67 CG2R62     4.0000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 NG2R61 CG2R62; isg
CG2R62 CG2R62 NG2R67 CG2R63     0.6000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R62 NG2R61 CG2R63, NA; isg
CG2R62 CG2R62 NG2R67 CG2R67     4.0000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 NG2R61 CG2R62; isg
HGR62  CG2R62 NG2R67 CG2R62     2.8000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R60 CG2R61 CG2R61 HGR61; isg
HGR62  CG2R62 NG2R67 CG2R63     4.6000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from HGR62  CG2R62 NG2R61 CG2R63, NA; isg
HGR62  CG2R62 NG2R67 CG2R67     1.0000  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 CG2R62 HGR62; isg
CG2R61 CG2R62 OG3R60 CG2R63     0.7600  2     0.00 ! RIN, coumarin, isg
CG2R62 CG2R62 OG3R60 CG2R63     0.9400  2     0.00 ! RIN, coumarin, isg
NG2R61 CG2R63 CG2RC0 CG2RC0     0.2000  2   180.00 ! NA G
NG2R61 CG2R63 CG2RC0 NG2R50     2.0000  2   180.00 ! NA G
OG2D4  CG2R63 CG2RC0 CG2RC0    14.0000  2   180.00 ! NA G
OG2D4  CG2R63 CG2RC0 NG2R50     0.0000  2   180.00 ! NA G
CG2R61 CG2R63 NG2R61 CG2R63     0.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R61 CG2R63 NG2R61 CG2R64     1.5000  2   180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from CG2R62 CG2R63 NG2R61 CG2R63; isg
CG2R61 CG2R63 NG2R61 HGP1       4.8000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R62 CG2R63 NG2R61 CG2R62     1.5000  2   180.00 ! 2PYO, 2-Pyridone, xxwy
CG2R62 CG2R63 NG2R61 CG2R63     1.5000  2   180.00 ! NA U
CG2R62 CG2R63 NG2R61 CG2R64     0.5000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R62 CG2R63 NG2R61 HGP1       4.8000  2   180.00 ! NA T
CG2RC0 CG2R63 NG2R61 CG2R64     0.2000  2   180.00 ! NA G
CG2RC0 CG2R63 NG2R61 HGP1       3.6000  2   180.00 ! NA G
NG2R61 CG2R63 NG2R61 CG2R61     0.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
NG2R61 CG2R63 NG2R61 CG2R62     1.5000  2   180.00 ! NA U
NG2R61 CG2R63 NG2R61 CG2R63     3.0000  2   180.00 ! NA T
NG2R61 CG2R63 NG2R61 CG331     11.0000  2   180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm
NG2R61 CG2R63 NG2R61 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
NG2R61 CG2R63 NG2R61 CG3RC1     1.0000  2   180.00 ! NA base
NG2R61 CG2R63 NG2R61 HGP1       3.3000  2   180.00 ! NAMODEL cytosine tautomer
NG2R62 CG2R63 NG2R61 CG2R62     0.6000  2   180.00 ! NA C
NG2R62 CG2R63 NG2R61 CG331     11.0000  2   180.00 ! CYT, BTMC,...; not optimized; yxu
NG2R62 CG2R63 NG2R61 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
NG2R62 CG2R63 NG2R61 CG3RC1     0.9000  2   180.00 ! NA bases
NG2R67 CG2R63 NG2R61 CG2R61     1.5000  2   180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from NG2R61 CG2R63 NG2R61 CG2R62, NA; isg
NG2R67 CG2R63 NG2R61 CG2R62     1.5000  2   180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 CG2R62, NA; isg
NG2R67 CG2R63 NG2R61 HGP1       3.3000  2   180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 HGP1, NA; isg
OG2D4  CG2R63 NG2R61 CG2R62     1.6000  2   180.00 ! NA C
OG2D4  CG2R63 NG2R61 CG2R63     0.9000  2   180.00 ! NA bases
OG2D4  CG2R63 NG2R61 CG2R64    14.0000  2   180.00 ! NA G
OG2D4  CG2R63 NG2R61 CG331     11.0000  2   180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm
OG2D4  CG2R63 NG2R61 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
OG2D4  CG2R63 NG2R61 CG3RC1     1.0000  2   180.00 ! NA base
OG2D4  CG2R63 NG2R61 HGP1       0.0000  2   180.00 ! NA G
SG2D1  CG2R63 NG2R61 CG2R61     1.6000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
SG2D1  CG2R63 NG2R61 CG2R62     1.6000  2   180.00 ! YT4S, 2,3-dihydro-2-thioxo-4(1H)-quinazolinone; from OG2D4 CG2R63 NG2R61 CG2R62, NA; isg
SG2D1  CG2R63 NG2R61 CG2R63     0.9000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
SG2D1  CG2R63 NG2R61 CG2R64    14.0000  2   180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from OG2D4  CG2R63 NG2R61 CG2R64; isg
SG2D1  CG2R63 NG2R61 HGP1       0.5000  2   180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
NG2R61 CG2R63 NG2R62 CG2R64     0.6000  2   180.00 ! NA C
OG2D4  CG2R63 NG2R62 CG2R64     1.6000  2   180.00 ! NA C
CG2R61 CG2R63 NG2R67 CG2R63     1.5000  2   180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from CG2R62 CG2R63 NG2R61 CG2R63, NA; isg
CG2R61 CG2R63 NG2R67 CG2R64     1.5000  2   180.00 ! 43HSPP, 3-phenyl-4(3H)-pyrimidinethione; from 43HSPY; isg
CG2R61 CG2R63 NG2R67 CG2R67     1.5000  2   180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from CG2R62 CG2R63 NG2R67 CG2R67; isg
CG2R62 CG2R63 NG2R67 CG2R62     1.5000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R63 NG2R61 CG2R62, 2PYO; isg
CG2R62 CG2R63 NG2R67 CG2R63     1.5000  2   180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from CG2R62 CG2R63 NG2R61 CG2R63, NA; isg
CG2R62 CG2R63 NG2R67 CG2R64     0.5000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R62 CG2R63 NG2R61 CG2R64, TC243C; isg
CG2R62 CG2R63 NG2R67 CG2R67     1.5000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R63 NG2R61 CG2R62, 2PYO; isg
NG2R61 CG2R63 NG2R67 CG2R63     3.0000  2   180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 CG2R63, NA; isg
NG2R61 CG2R63 NG2R67 CG2R67    11.0000  2   180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 CG3C51, NA; isg
OG2D4  CG2R63 NG2R67 CG2R62     1.6000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from OG2D4  CG2R63 NG2R61 CG2R62, NA; isg
OG2D4  CG2R63 NG2R67 CG2R63     0.9000  2   180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from OG2D4  CG2R63 NG2R61 CG2R63, NA; isg
OG2D4  CG2R63 NG2R67 CG2R64    14.0000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from OG2D4  CG2R63 NG2R61 CG2R64, TC243C; isg
OG2D4  CG2R63 NG2R67 CG2R67     1.6000  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from OG2D4  CG2R63 NG2R61 CG2R62, NA; isg
SG2D1  CG2R63 NG2R67 CG2R63     0.9000  2   180.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from CG2R63 NG2R61 CG2R63 SG2D1, YTS2; isg
SG2D1  CG2R63 NG2R67 CG2R64     0.9000  2   180.00 ! 43HSPP, 3-phenyl-4(3H)-pyrimidinethione; from SG2D1  CG2R63 NG2R61 CG2R63, YTS2; isg
SG2D1  CG2R63 NG2R67 CG2R67     1.6000  2   180.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from OG2D4  CG2R63 NG2R61 CG2R62, NA; isg
CG2R62 CG2R63 OG3R60 CG2R62     0.6000  2     0.00 ! RIN, coumarin, isg
OG2D4  CG2R63 OG3R60 CG2R62     0.7600  2     0.00 ! RIN, coumarin, isg
NG2R62 CG2R64 CG2RC0 CG2RC0     1.8000  2   180.00 ! NA A
NG2R62 CG2R64 CG2RC0 NG2R50     2.0000  2   180.00 ! NA A
NG2S3  CG2R64 CG2RC0 CG2RC0     4.0000  2   180.00 ! NA A
NG2S3  CG2R64 CG2RC0 NG2R50     0.0000  2   180.00 ! NA A
NG301  CG2R64 CG2RC0 CG2RC0     4.0000  2   180.00 ! M6A, yxu
NG301  CG2R64 CG2RC0 NG2R50     4.7000  2   180.00 ! M6A, yxu
CG2R61 CG2R64 NG2R60 CG2R61     1.2000  2   180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo
NG2S1  CG2R64 NG2R60 CG2R61     3.1000  2   180.00 ! 2AMP, 2-Amino pyridine, cacha (verified by kevo)
NG2R62 CG2R64 NG2R61 CG2R63     0.2000  2   180.00 ! NA G
NG2R62 CG2R64 NG2R61 HGP1       3.6000  2   180.00 ! NA G
NG2S3  CG2R64 NG2R61 CG2R63     4.0000  2   180.00 ! NA G
NG2S3  CG2R64 NG2R61 HGP1       0.0000  2   180.00 ! NA G
SG311  CG2R64 NG2R61 CG2R63     4.0000  2   180.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from NG2S3 CG2R64 NG2R61 CG2R63; isg
SG311  CG2R64 NG2R61 HGP1       0.0000  2   180.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from NG2S3 CG2R64 NG2R61 HGP1; isg
HGR62  CG2R64 NG2R61 CG2R63     5.5000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
HGR62  CG2R64 NG2R61 HGP1       0.5000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
CG2R61 CG2R64 NG2R62 CG2R61     2.0000  2   180.00 ! 18NFD, 1,8-naphthyridine, erh
CG2R61 CG2R64 NG2R62 CG2R64     2.0000  2     0.00 ! PTID, pteridine, erh
CG2R62 CG2R64 NG2R62 CG2R63     6.0000  2   180.00 ! NA C
CG2RC0 CG2R64 NG2R62 CG2R64     1.8000  2   180.00 ! NA A
NG2R61 CG2R64 NG2R62 CG2R61     2.0000  2   180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from NG2R61 CG2R64 NG2R62 CG2RC0; isg
NG2R61 CG2R64 NG2R62 CG2R62     4.0000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
NG2R61 CG2R64 NG2R62 CG2RC0     2.0000  2   180.00 ! NA G
NG2R62 CG2R64 NG2R62 CG2R61     2.0000  2   180.00 ! PYRM, pyrimidine
NG2R62 CG2R64 NG2R62 CG2R64     1.8000  2   180.00 ! NA A
NG2R62 CG2R64 NG2R62 CG2RC0     2.0000  2   180.00 ! NAMODEL guanine tautomer
NG2R62 CG2R64 NG2R62 NG2R62     0.5000  2   180.00 ! TRIB, triazine124
NG2R67 CG2R64 NG2R62 CG2R61     2.0000  2   180.00 ! 43HSPP, 3-phenyl-4(3H)-pyrimidinethione; from NG2R62 CG2R64 NG2R62 CG2R61, PYRM; isg
NG2R67 CG2R64 NG2R62 CG2R62     4.0000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R61 CG2R64 NG2R62 CG2R62, TC243C; isg
NG2S3  CG2R64 NG2R62 CG2R63     2.0000  2   180.00 ! NA C
NG2S3  CG2R64 NG2R62 CG2R64     1.8000  2   180.00 ! NA A
NG2S3  CG2R64 NG2R62 CG2RC0     4.0000  2   180.00 ! NA G
NG301  CG2R64 NG2R62 CG2R63     3.1000  2   180.00 ! TMC, from 4MC, yxu
NG301  CG2R64 NG2R62 CG2R64     3.8000  2   180.00 ! M6A, yxu
SG311  CG2R64 NG2R62 CG2R61    10.2000  2   180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from NG2S1 CG2R64 NG2R60 CG2R61; isg
SG311  CG2R64 NG2R62 CG2R62     2.0000  2   180.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from NG2S3 CG2R64 NG2R62 CG2R63; isg
HGR62  CG2R64 NG2R62 CG2R61     7.3000  2   180.00 ! PYRM, pyrimidine
HGR62  CG2R64 NG2R62 CG2R62     7.3000  2   180.00 ! TC243C, 4(3H)-quinazolinone, isg
HGR62  CG2R64 NG2R62 CG2R64     8.5000  2   180.00 ! NA A
HGR62  CG2R64 NG2R62 CG2RC0     8.5000  2   180.00 ! NA A
HGR62  CG2R64 NG2R62 NG2R62     6.0000  2   180.00 ! TRIB, triazine124
NG2R62 CG2R64 NG2R67 CG2R63     0.2000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R62 CG2R64 NG2R61 CG2R63, TC243C; isg
NG2R62 CG2R64 NG2R67 CG2R67     0.2000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R62 CG2R64 NG2R61 CG2R63, TC243C; isg
HGR62  CG2R64 NG2R67 CG2R63     5.5000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from HGR62  CG2R64 NG2R61 CG2R63, TC243C; isg
HGR62  CG2R64 NG2R67 CG2R67     1.0000  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from HGR62  CG2R62 NG2R67 CG2R67, TC243C; isg
CG2R61 CG2R64 NG2S1  CG2O1      1.2000  2   180.00 ! 2AMP, 2-amino pyridine, from PACP, cacha ! not fitted because cacha's original atom typing didn't allow it ==> re-optimize
CG2R61 CG2R64 NG2S1  HGP1       0.5000  2   180.00 ! 2AMP, 2-amino pyridine, from PACP, cacha ! this one does not require re-optimization
NG2R60 CG2R64 NG2S1  CG2O1      1.5000  1   180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha
NG2R60 CG2R64 NG2S1  CG2O1      2.6000  2   180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha
NG2R60 CG2R64 NG2S1  CG2O1      0.1800  3   180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha
NG2R60 CG2R64 NG2S1  HGP1       0.5000  2   180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha
CG2R62 CG2R64 NG2S3  HGP4       2.0000  2   180.00 ! NA 5mc, adm jr. 9/9/93
CG2RC0 CG2R64 NG2S3  HGP4       0.5000  2   180.00 ! NA A
NG2R61 CG2R64 NG2S3  HGP4       1.2000  2   180.00 ! NA G
NG2R62 CG2R64 NG2S3  HGP4       1.0000  2   180.00 ! NA C
CG2R62 CG2R64 NG301  CG331      1.9800  2   180.00 ! TMC, yxu, pyramid can be increased by adding term of 4-fold & 0.0-phase
CG2RC0 CG2R64 NG301  CG331      2.8500  2   180.00 ! M6A, yxu
CG2RC0 CG2R64 NG301  CG331      0.9000  4     0.00 ! M6A, yxu, pyramid can be increased by increasing this term
NG2R62 CG2R64 NG301  CG331      1.9800  2   180.00 ! TMC, yxu 
NG2R61 CG2R64 SG311  CG331      1.4500  1     0.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone, isg
NG2R62 CG2R64 SG311  CG331      2.1200  2   180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine, isg
NG2R62 CG2R64 SG311  CG331      0.1900  4   180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine, isg
CG2R61 CG2R66 CG2R67 CG2R61     3.10  2   180.00 ! PYO2F , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 5
CG2R61 CG2R66 CG2R67 CG2R67     3.10  2   180.00 ! PYO2F , from CG2R61 CG2R61 CG2R67 CG2R67, penalty= 5
FGR1   CG2R66 CG2R67 CG2R61     4.50  2   180.00 ! PYO2F , from CG2R61 CG2R61 CG2R66 FGR1, penalty= 30
FGR1   CG2R66 CG2R67 CG2R67     1.00  2   180.00 ! PYO2F , from NG2R60 CG2R61 CG2R67 CG2R67, penalty= 89
CG2R61 CG2R67 CG2R67 CG2R61     0.8900  2   180.00 ! BIPHENYL ANALOGS, peml
CG2R61 CG2R67 CG2R67 CG2R62     0.46  2    180.00 ! pyo2b ,tune the middle 180 from CG2R61 CG2R67 CG2R67 CG2R61, penalty= 0.5
CG2R61 CG2R67 CG2R67 CG2R62     0.23  4      0.00 ! low will down the two peaks;phs 4, 0 pyo2b , from CG2R61 CG2R67 CG2R67 CG2R61, penalty= 0.5
CG2R61 CG2R67 CG2R67 CG2RC0     2.0000  2   180.00 ! CRBZ, carbazole, erh
CG2R61 CG2R67 CG2R67 NG2R60     0.3750  1     0.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R67 CG2R67 NG2R60     0.9400  2   180.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R67 CG2R67 NG2R60     0.1900  3   180.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R67 CG2R67 NG2R60     0.1600  4     0.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R62 CG2R67 CG2R67 CG2R66       0.43  2   180.00 ! compromise between pyo2f, pyo3f, piuf using weight on maxmin 
CG2R62 CG2R67 CG2R67 CG2R66       0.12  4     0.00 ! compromise between pyo2f, pyo3f, piuf using weight on maxmin 
CG2R62 CG2R67 CG2R67 CG2R66       0.02  6   180.00 ! compromise between pyo2f, pyo3f, piuf using weight on maxmin 
CG2RC0 CG2R67 CG2R67 CG2RC0     1.5000  2   180.00 ! CRBZ, carbazole, erh
NG2R60 CG2R67 CG2R67 NG2R60     0.3750  1   180.00 ! 22BPY, 2,2'-bipyridine, kevo
NG2R60 CG2R67 CG2R67 NG2R60     0.9400  2   180.00 ! 22BPY, 2,2'-bipyridine, kevo
NG2R60 CG2R67 CG2R67 NG2R60     0.1900  3     0.00 ! 22BPY, 2,2'-bipyridine, kevo
NG2R60 CG2R67 CG2R67 NG2R60     0.1600  4     0.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R67 CG2RC0 CG2R61     0.0500  2   180.00 ! CRBZ, carbazole, erh
CG2R61 CG2R67 CG2RC0 CG3C52     6.7500  2   180.00 ! FLRN, Fluorene, erh
CG2R61 CG2R67 CG2RC0 NG2R51     3.0000  2   180.00 ! CRBZ, carbazole, erh
CG2R67 CG2R67 CG2RC0 CG2R61     3.5000  2   180.00 ! CRBZ, carbazole, erh
CG2R67 CG2R67 CG2RC0 CG3C52     5.0000  3   180.00 ! FLRN, Fluorene, erh
CG2R67 CG2R67 CG2RC0 NG2R51     0.2500  2   180.00 ! CRBZ, carbazole, erh
CG2R61 CG2R67 NG2R60 CG2R61     1.2000  2   180.00 ! 22BPY, 2,2'-bipyridine, from CG2R61 CG2R61 NG2R60 CG2R61, kevo
CG2R67 CG2R67 NG2R60 CG2R61     3.1000  2   180.00 ! 22BPY, 2,2'-bipyridine, kevo
CG2R61 CG2R67 NG2R67 CG2R62     0.3700  2   180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg
CG2R61 CG2R67 NG2R67 CG2R62     0.2700  4     0.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg
CG2R61 CG2R67 NG2R67 CG2R62     0.0200  6     0.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg
CG2R61 CG2R67 NG2R67 CG2R63     1.4500  2   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from 1PH4PO; isg
CG2R61 CG2R67 NG2R67 CG2R63     0.1400  4   180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from 1PH4PO; isg
CG2R61 CG2R67 NG2R67 CG2R64     0.3700  2   180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone, isg
CG2R61 CG2R67 NG2R67 CG2R64     0.2600  4     0.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone, isg
CG2R71 CG2R71 CG2R71 CG2R71     1.6000  2   180.00 ! AZUL, Azulene, kevo
CG2R71 CG2R71 CG2R71 CG2RC7     1.6000  2   180.00 ! AZUL, Azulene, kevo
CG2R71 CG2R71 CG2R71 HGR71      3.2000  2   180.00 ! AZUL, Azulene, kevo
CG2RC7 CG2R71 CG2R71 HGR71      4.2000  2   180.00 ! AZUL, Azulene, kevo
HGR71  CG2R71 CG2R71 HGR71      2.4000  2   180.00 ! AZUL, Azulene, kevo
CG2R71 CG2R71 CG2RC7 CG2R51     3.0000  2   180.00 ! AZUL, Azulene, kevo
CG2R71 CG2R71 CG2RC7 CG2RC7     3.0000  2   180.00 ! AZUL, Azulene, kevo
HGR71  CG2R71 CG2RC7 CG2R51     3.1000  2   180.00 ! AZUL, Azulene, kevo
HGR71  CG2R71 CG2RC7 CG2RC7     3.1000  2   180.00 ! AZUL, Azulene, kevo
CG25C1 CG2RC0 CG2RC0 CG2R61     1.5000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C1 CG2RC0 CG2RC0 NG2R51     1.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2RC0 CG2RC0 CG2R61     1.5000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG25C2 CG2RC0 CG2RC0 NG2R51     1.0000  2   180.00 ! MEOI, methyleneoxindole, kevo & xxwy
CG2R51 CG2RC0 CG2RC0 CG2R51     0.0000  2   180.00 ! ISOI, isoindole, kevo
CG2R51 CG2RC0 CG2RC0 CG2R61     1.5000  2   180.00 ! INDO/TRP (Kenno: 4.0 --> 1.5)
CG2R51 CG2RC0 CG2RC0 CG3C52     5.0000  2   180.00 ! INDE, indene, kevo
CG2R51 CG2RC0 CG2RC0 NG2R51     6.5000  2   180.00 ! INDO/TRP
CG2R51 CG2RC0 CG2RC0 OG2R50     8.5000  2   180.00 ! ZFUR, benzofuran, kevo
CG2R51 CG2RC0 CG2RC0 SG2R50     8.5000  2   180.00 ! ZTHP, benzothiophene, kevo
CG2R52 CG2RC0 CG2RC0 CG2R61     1.5000  2   180.00 ! INDA, 1H-indazole, kevo
CG2R52 CG2RC0 CG2RC0 NG2R51    12.0000  2   180.00 ! INDA, 1H-indazole, kevo
CG2R61 CG2RC0 CG2RC0 CG2R61     3.0000  2   180.00 ! INDO/TRP
CG2R61 CG2RC0 CG2RC0 CG3C52     6.5000  2   180.00 ! 3HIN, 3H-indole, kevo
CG2R61 CG2RC0 CG2RC0 NG2R50     1.5000  2   180.00 ! ZIMI, benzimidazole, kevo
CG2R61 CG2RC0 CG2RC0 NG2R51     1.5000  2   180.00 ! INDO/TRP (Kenno: 4.0 --> 1.5)
CG2R61 CG2RC0 CG2RC0 NG2R62     0.0000  2   180.00 ! PUR9, purine(N9H), kevo
CG2R61 CG2RC0 CG2RC0 NG3C51     6.0000  2   180.00 ! INDI, indoline, kevo
CG2R61 CG2RC0 CG2RC0 OG2R50     0.0000  2   180.00 ! ZFUR, benzofuran, kevo
CG2R61 CG2RC0 CG2RC0 OG3C51     4.0000  2   180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi
CG2R61 CG2RC0 CG2RC0 SG2R50     0.0000  2   180.00 ! ZTHP, benzothiophene, kevo
CG2R63 CG2RC0 CG2RC0 NG2R51    10.0000  2   180.00 ! NA G
CG2R63 CG2RC0 CG2RC0 NG2R62     2.0000  2   180.00 ! NA G
CG2R64 CG2RC0 CG2RC0 NG2R51     7.0000  2   180.00 ! NA A
CG2R64 CG2RC0 CG2RC0 NG2R62     2.0000  2   180.00 ! NA A
CG3C52 CG2RC0 CG2RC0 NG2R50     6.5000  2   180.00 ! 3HIN, 3H-indole, kevo
CG3C52 CG2RC0 CG2RC0 NG3C51     6.0000  2   180.00 ! INDI, indoline, kevo
NG2R50 CG2RC0 CG2RC0 NG2R51    10.0000  2   180.00 ! NA G
NG2R50 CG2RC0 CG2RC0 NG2R62     7.0000  2   180.00 ! NA A
NG2R50 CG2RC0 CG2RC0 SG2R50     4.0000  2   180.00 ! ZTHZ, benzothiazole, kevo
NG2R51 CG2RC0 CG2RC0 NG2R62     8.5000  2   180.00 ! PUR7, purine(N7H), kevo
OG3C51 CG2RC0 CG2RC0 OG3C51     7.7000  2   180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi
CG2R61 CG2RC0 CG3C52 CG2R51     0.9000  3     0.00 ! INDE, indene, kevo
CG2R61 CG2RC0 CG3C52 CG2R52     3.5000  3     0.00 ! 3HIN, 3H-indole, kevo
CG2R61 CG2RC0 CG3C52 CG2RC0     0.9000  3     0.00 ! FLRN, Fluorene, erh
CG2R61 CG2RC0 CG3C52 CG3C52     3.0000  2   180.00 ! INDI, indoline, kevo
CG2R61 CG2RC0 CG3C52 HGA2       0.5000  3   180.00 ! 3HIN, 3H-indole, kevo
CG2R67 CG2RC0 CG3C52 CG2RC0     0.7500  3   180.00 ! FLRN, Fluorene, erh
CG2R67 CG2RC0 CG3C52 HGA2       0.5000  3     0.00 ! FLRN, Fluorene, erh
CG2RC0 CG2RC0 CG3C52 CG2R51     1.0000  3   180.00 ! INDE, indene, kevo
CG2RC0 CG2RC0 CG3C52 CG2R52     2.0000  3   180.00 ! 3HIN, 3H-indole, kevo
CG2RC0 CG2RC0 CG3C52 CG3C52     1.0300  3   180.00 ! INDI, indoline, kevo
CG2RC0 CG2RC0 CG3C52 HGA2       0.5000  3     0.00 ! 3HIN, 3H-indole, kevo
CG2R61 CG2RC0 NG2R50 CG2R52     4.0000  2   180.00 ! 3HIN, 3H-indole, kevo
CG2R61 CG2RC0 NG2R50 CG2R53    15.0000  2   180.00 ! ZIMI, benzimidazole, kevo
CG2R63 CG2RC0 NG2R50 CG2R53     2.0000  2   180.00 ! NA G
CG2R64 CG2RC0 NG2R50 CG2R53     2.0000  2   180.00 ! NA A
CG2RC0 CG2RC0 NG2R50 CG2R52     4.0000  2   180.00 ! 3HIN, 3H-indole, kevo
CG2RC0 CG2RC0 NG2R50 CG2R53     6.0000  2   180.00 ! NA G
NG2R62 CG2RC0 NG2R50 CG2R53     2.0000  2   180.00 ! PUR7, purine(N7H), kevo
CG2R61 CG2RC0 NG2R51 CG2R51     1.5000  2   180.00 ! NA bases
CG2R61 CG2RC0 NG2R51 CG2R53    19.0000  2   180.00 ! ZIMI, benzimidazole, kevo
CG2R61 CG2RC0 NG2R51 CG2RC0     0.5000  2   180.00 ! CRBZ, carbazole, erh
CG2R61 CG2RC0 NG2R51 NG2R50     3.0000  2   180.00 ! INDA, 1H-indazole, kevo
CG2R61 CG2RC0 NG2R51 HGP1       0.2000  2   180.00 ! INDO/TRP
CG2R67 CG2RC0 NG2R51 CG2RC0     0.5000  2   180.00 ! CRBZ, carbazole, erh
CG2R67 CG2RC0 NG2R51 HGP1       0.2500  2   180.00 ! CRBZ, carbazole, erh
CG2RC0 CG2RC0 NG2R51 CG2R51     1.5000  2   180.00 ! NA bases
CG2RC0 CG2RC0 NG2R51 CG2R53     6.0000  2   180.00 ! NA G
CG2RC0 CG2RC0 NG2R51 CG331     11.0000  2   180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm
CG2RC0 CG2RC0 NG2R51 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
CG2RC0 CG2RC0 NG2R51 CG3RC1     1.2000  2   180.00 ! PYRIDINE pyridine, yin
CG2RC0 CG2RC0 NG2R51 NG2R50     6.5000  2   180.00 ! INDA, 1H-indazole, kevo
CG2RC0 CG2RC0 NG2R51 HGP1       0.8500  2   180.00 ! INDO/TRP
NG2R62 CG2RC0 NG2R51 CG2R53     2.0000  2   180.00 ! NA G
NG2R62 CG2RC0 NG2R51 CG331     11.0000  2   180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm
NG2R62 CG2RC0 NG2R51 CG3C51    11.0000  2   180.00 ! NA, glycosyl linkage
NG2R62 CG2RC0 NG2R51 CG3RC1     1.2000  2   180.00 ! PYRIDINE pyridine, yin
NG2R62 CG2RC0 NG2R51 HGP1       1.2000  2   180.00 ! NA G
CG2RC0 CG2RC0 NG2R62 CG2R64     0.2000  2   180.00 ! NA G
NG2R50 CG2RC0 NG2R62 CG2R64     2.0000  2   180.00 ! PUR7, purine(N7H), kevo
NG2R51 CG2RC0 NG2R62 CG2R64     2.0000  2   180.00 ! NA G
CG2R51 CG2RC0 NG2RC0 CG2R51     8.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R51 CG2RC0 NG2RC0 CG2R61     1.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2RC0 NG2RC0 CG2R51     1.0000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2RC0 NG2RC0 CG2R61     0.8000  2   180.00 ! INDZ, indolizine, kevo
CG2R61 CG2RC0 NG3C51 CG3C52     4.0000  2   180.00 ! INDI, indoline, kevo
CG2R61 CG2RC0 NG3C51 HGP1       0.0000  3     0.00 ! INDI, indoline, kevo
CG2RC0 CG2RC0 NG3C51 CG3C52     1.9600  3     0.00 ! INDI, indoline, kevo
CG2RC0 CG2RC0 NG3C51 HGP1       0.0000  3     0.00 ! INDI, indoline, kevo
CG2R61 CG2RC0 OG2R50 CG2R51     8.5000  2   180.00 ! ZFUR, benzofuran, kevo
CG2RC0 CG2RC0 OG2R50 CG2R51     8.5000  2   180.00 ! ZFUR, benzofuran, kevo
CG2R61 CG2RC0 OG3C51 CG3C52     0.3000  2   180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi
CG2RC0 CG2RC0 OG3C51 CG3C52     0.3000  2   180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi & kevo
CG2R61 CG2RC0 SG2R50 CG2R51     8.5000  2   180.00 ! ZTHP, benzothiophene, kevo
CG2R61 CG2RC0 SG2R50 CG2R53     3.0000  2   180.00 ! ZTHZ, benzothiazole, kevo
CG2RC0 CG2RC0 SG2R50 CG2R51     8.5000  2   180.00 ! ZTHP, benzothiophene, kevo
CG2RC0 CG2RC0 SG2R50 CG2R53     3.0000  2   180.00 ! ZTHZ, benzothiazole, kevo
CG2R51 CG2RC7 CG2RC7 CG2R51     3.0000  2   180.00 ! AZUL, Azulene, kevo
CG2R51 CG2RC7 CG2RC7 CG2R71     0.0000  2   180.00 ! AZUL, Azulene, kevo
CG2R71 CG2RC7 CG2RC7 CG2R71     0.0000  2   180.00 ! AZUL, Azulene, kevo
CG2D1  CG301  CG311  CG311      0.2000  3     0.00 ! CHL1, Cholesterol from X CTL1 CTL1 X; also consistent with RETINOL TMCH
CG2D1  CG301  CG311  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2D1  CG301  CG311  HGA1       0.1950  3     0.00 ! NA, sugar
CG311  CG301  CG311  CG311      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG311  CG301  CG311  CG321      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG311  CG301  CG311  HGA1       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG321  CG301  CG311  CG311      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG321  CG301  CG311  CG321      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG321  CG301  CG311  HGA1       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG331  CG301  CG311  CG311      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG331  CG301  CG311  CG321      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG331  CG301  CG311  HGA1       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG2D1  CG301  CG321  CG321      0.2000  3     0.00 ! CHL1, Cholesterol from X CTL1 CTL2 X; also consistent with RETINOL TMCH
CG2D1  CG301  CG321  HGA2       0.1950  3     0.00 ! NA, sugar
CG2DC1 CG301  CG321  CG321      0.2000  3     0.00 ! RETINOL TMCH
CG2DC1 CG301  CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
CG2DC2 CG301  CG321  CG321      0.2000  3     0.00 ! RETINOL TMCH
CG2DC2 CG301  CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
CG311  CG301  CG321  CG321      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06
CG311  CG301  CG321  HGA2       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG321  CG301  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG301  CG321  HGA2       0.1950  3     0.00 ! CHOLEST cholesterol reset to default by kevo
CG331  CG301  CG321  CG321      0.2000  3     0.00 ! RETINOL TMCH
CG331  CG301  CG321  CG331      0.4400  1     0.00 ! DMBU, dimethoxybutane, sna
CG331  CG301  CG321  CG331      0.0200  2   180.00 ! DMBU, dimethoxybutane, sna
CG331  CG301  CG321  CG331      0.7300  3   180.00 ! DMBU, dimethoxybutane, sna
CG331  CG301  CG321  HGA2       0.1950  3     0.00 ! RETINOL TMCH kevo: reset to default
OG301  CG301  CG321  CG331      0.8000  3     0.00 ! DMBU, dimethoxybutane, sna
OG301  CG301  CG321  HGA2       0.1600  3     0.00 ! DMBU, dimethoxybutane, sna
CG2D1  CG301  CG331  HGA3       0.1600  3     0.00 ! CHL1, Cholesterol from RETINOL TMCH (X CTL1 CTL3 X seems woefully inaccurate)
CG2DC1 CG301  CG331  HGA3       0.1600  3     0.00 ! RETINOL TMCH
CG2DC2 CG301  CG331  HGA3       0.1600  3     0.00 ! RETINOL TMCH
CG2O3  CG301  CG331  HGA3       0.2000  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CG311  CG301  CG331  HGA3       0.1600  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG321  CG301  CG331  HGA3       0.1600  3     0.00 ! RETINOL TMCH
CG331  CG301  CG331  HGA3       0.1600  3     0.00 ! RETINOL TMCH
OG301  CG301  CG331  HGA3       0.1600  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
OG302  CG301  CG331  HGA3       0.1600  3     0.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha reset to default by kevo
OG311  CG301  CG331  HGA3       0.1400  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CLGA3  CG301  CG331  HGA3       0.2700  3     0.00 ! TCLE
BRGA3  CG301  CG331  HGA3       0.2600  3     0.00 ! TBRE
CG2O3  CG301  OG301  CG331      0.2000  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CG321  CG301  OG301  CG331      1.1500  1     0.00 ! DMBU, dimethoxybutane, sna
CG321  CG301  OG301  CG331      0.2300  2   180.00 ! DMBU, dimethoxybutane, sna
CG321  CG301  OG301  CG331      0.4900  3     0.00 ! DMBU, dimethoxybutane, sna
CG331  CG301  OG301  CG331      0.4000  1     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  OG301  CG331      0.4900  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
OG301  CG301  OG301  CG331      0.5100  1     0.00 ! DMOP, dimethoxypropane, sna
OG301  CG301  OG301  CG331      0.6700  2     0.00 ! DMOP, dimethoxypropane, sna
OG301  CG301  OG301  CG331      0.2600  3     0.00 ! DMOP, dimethoxypropane, sna
OG311  CG301  OG301  CG331      0.4100  1   180.00 ! AMOL, alpha-methoxy-lactic acid, og
OG311  CG301  OG301  CG331      0.8900  2     0.00 ! AMOL, alpha-methoxy-lactic acid, og
OG311  CG301  OG301  CG331      0.0500  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  OG302  CG2O2      0.0000  3     0.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha
CG2O3  CG301  OG311  HGP1       0.8200  3   180.00 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  OG311  HGP1       1.1300  1     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  OG311  HGP1       0.1400  2     0.00 ! AMOL, alpha-methoxy-lactic acid, og
CG331  CG301  OG311  HGP1       0.2400  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
OG301  CG301  OG311  HGP1       1.5500  1     0.00 ! AMOL, alpha-methoxy-lactic acid, og
OG301  CG301  OG311  HGP1       1.1700  2     0.00 ! AMOL, alpha-methoxy-lactic acid, og
OG301  CG301  OG311  HGP1       1.0700  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
FGA3   CG302  CG321  OG311      0.2500  3     0.00 ! TFE, Trifluoroethanol
FGA3   CG302  CG321  HGA2       0.1580  3     0.00 ! TFE, Trifluoroethanol
FGA3   CG302  CG331  HGA3       0.1580  3     0.00 ! FLUROALK fluoro_alkanes
CG2O1  CG311  CG311  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG311  CG331      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG311  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG311  HGA1       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG311  CG311  CG321      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG311  CG331      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG311  OG311      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG311  HGA1       0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG301  CG311  CG311  CG311      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06
CG301  CG311  CG311  CG321      0.2000  3     0.00 ! DCA, Deoxycholic Acid, cacha, 03/06
CG301  CG311  CG311  CG3RC1     0.2000  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG301  CG311  CG311  HGA1       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG311  CG311  CG311  CG321      0.5000  4   180.00 ! NA bkb
CG311  CG311  CG311  OG311      0.1400  3     0.00 ! PROT, hydroxyl wild card
CG311  CG311  CG311  HGA1       0.1950  3     0.00 ! NA, sugar
CG321  CG311  CG311  CG321      0.5000  4   180.00 ! NA, sugar
CG321  CG311  CG311  CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG311  CG311  NG2S1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG311  HGA1       0.1950  3     0.00 ! NA, sugar
CG331  CG311  CG311  NG2S1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG311  HGA1       0.1950  3     0.00 ! NA, sugar
CG3RC1 CG311  CG311  OG311      0.6000  1     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG311  CG311  OG311      0.7000  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG311  CG311  HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugar
NG2S1  CG311  CG311  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG311  HGA1       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG311  CG311  HGA1       0.1950  3     0.00 ! NA, sugar
HGA1   CG311  CG311  HGA1       0.1950  3     0.00 ! NA, sugar
CG321  CG311  CG314  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG314  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG314  NG3P3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG314  HGA1       0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar
CG331  CG311  CG314  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG314  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG314  NG3P3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG314  HGA1       0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar
HGA1   CG311  CG314  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG314  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG314  NG3P3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG314  HGA1       0.1950  3     0.00 ! NPROT N-terminal AA - standard parameter collided with A, sugar
CG2O1  CG311  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  CG2R61     0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CG2O1  CG311  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  SG301      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  SG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG311  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O2  CG311  CG321  CG2O2      0.2000  3     0.00 ! 576P, standard param
CG2O2  CG311  CG321  CG321      0.2000  3     0.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha
CG2O2  CG311  CG321  HGA2       0.2000  3     0.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha
CG2O3  CG311  CG321  CG2O1      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG321  CG2O3      0.2000  3     0.00 ! drug design project, xxwy
CG2O3  CG311  CG321  CG2R51     0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG321  CG2R61     0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CG2O3  CG311  CG321  CG311      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG311  CG321  OG311      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG321  SG301      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG321  SG311      0.2000  3     0.00 ! PROT C-terminal AA - standard parameter
CG2O3  CG311  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2R61 CG311  CG321  CG2O3      0.0400  3     0.00 ! FBIC(R/S), Fatty Binding Inhibitior C, cacha
CG2R61 CG311  CG321  HGA2       0.0000  3     0.00 ! Slack parameter from difluorotoluene picked up by FBIC ==> RE-OPTIMIZE !!!
CG301  CG311  CG321  CG311      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06
CG301  CG311  CG321  CG321      0.2000  3     0.00 ! DCA, Deoxycholic Acid, cacha, 03/06
CG301  CG311  CG321  HGA2       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo
CG311  CG311  CG321  CG2D1      0.2000  3     0.00 ! CHL1, Cholesterol
CG311  CG311  CG321  CG311      0.2000  3     0.00 ! CA, Cholic Acid, reset to default by kevo
CG311  CG311  CG321  CG321      0.2000  3     0.00 ! CHL1, Cholesterol reset to default by kevo
CG311  CG311  CG321  CG331      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG311  CG311  CG321  HGA2       0.1950  3     0.00 ! NA, sugar
CG314  CG311  CG321  CG331      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG314  CG311  CG321  HGA2       0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar
CG321  CG311  CG321  CG2D1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG321  CG324      0.2000  3     0.00 ! G4MP, Gamma-4-Methyl piperidine Glu Acid CDCA Amide, cacha reset to default by kevo
CG321  CG311  CG321  NG2S1      0.2000  3     0.00 ! G4MP, Gamma-4-Methyl piperidine Glu Acid CDCA Amide, cacha
CG321  CG311  CG321  OG302      0.2000  3   180.00 ! NA, sugar
CG321  CG311  CG321  OG303      0.2000  3   180.00 ! NA, sugar
CG321  CG311  CG321  OG311      0.2000  3   180.00 ! CARBOCY carbocyclic sugars
CG321  CG311  CG321  HGA2       0.1950  1     0.00 ! NA, sugar
CG324  CG311  CG321  CG321      0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG324  CG311  CG321  NG2S1      0.2000  3     0.00 ! 3MSB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG324  CG311  CG321  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG331  CG311  CG321  CG2O3      0.2000  3     0.00 ! FBIC(R/S), Fatty Binding Inhibitior C
CG331  CG311  CG321  CG2R61     0.0400  3     0.00 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha
CG331  CG311  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG321  CG314      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG321  CG331      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG321  OG302      0.2000  3     0.00 ! LIPID methyl acetate
CG331  CG311  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG311  CG321  CG321      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 02/08 reset to default by kevo
CG3C51 CG311  CG321  HGA2       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG3RC1 CG311  CG321  CG2D1      0.2000  3     0.00 ! CHL1, Cholesterol
CG3RC1 CG311  CG321  CG311      0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG311  CG321  CG321      0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG311  CG321  HGA2       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R53 CG311  CG321  CG2O2      0.2000  3     0.00 ! drug design project, xxwy
NG2R53 CG311  CG321  CG2O3      0.2000  3     0.00 ! drug design project, xxwy
NG2R53 CG311  CG321  HGA2       0.2000  3     0.00 ! drug design project, xxwy
NG2S1  CG311  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  CG2R61     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  CG324      0.2000  3     0.00 ! G4P, 01OH02
NG2S1  CG311  CG321  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  SG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG2S1  CG311  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG302  CG311  CG321  OG302      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG302  CG311  CG321  OG303      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG302  CG311  CG321  HGA2       0.1950  3     0.00 ! NA, sugar
OG311  CG311  CG321  CG2D1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG311  CG321  CG311      2.0000  3   180.00 ! NA, sugar
OG311  CG311  CG321  CG311      0.4000  5     0.00 ! NA, sugar
OG311  CG311  CG321  CG311      0.8000  6     0.00 ! NA, sugar
OG311  CG311  CG321  CG321      0.5000  1   180.00 ! NA elevates energy at 0 (c3'endo), adm
OG311  CG311  CG321  CG321      0.7000  2     0.00 ! NA elevates energy at 0 (c3'endo), adm
OG311  CG311  CG321  CG321      0.4000  3     0.00 ! NA abasic nucleoside
OG311  CG311  CG321  CG321      0.4000  5     0.00 ! NA abasic nucleoside
OG311  CG311  CG321  CG331      0.1400  3     0.00 ! 2BOH, 2-butanol, kevo for gsk/ibm
OG311  CG311  CG321  OG303      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG311  CG321  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG311  CG321  HGA2       0.1950  3   180.00 ! NA, sugar
HGA1   CG311  CG321  CG2D1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG321  CG2O2      0.2000  3     0.00 ! 576P, standard param
HGA1   CG311  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG321  CG2R61     0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
HGA1   CG311  CG321  CG311      0.1950  3     0.00 ! NA, sugar
HGA1   CG311  CG321  CG314      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar
HGA1   CG311  CG321  CG321      0.1950  3     0.00 ! NA abasic nucleoside
HGA1   CG311  CG321  CG324      0.1950  3     0.00 ! G4MP, 01OH03, cacha
HGA1   CG311  CG321  CG331      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG311  CG321  NG2S1      0.2000  3     0.00 ! G4MP, 01OH03, cacha
HGA1   CG311  CG321  OG302      0.1950  3     0.00 ! NA, sugar
HGA1   CG311  CG321  OG303      0.1950  3     0.00 ! NA, sugar
HGA1   CG311  CG321  OG311      0.1950  3     0.00 ! NA, sugar
HGA1   CG311  CG321  SG311      0.1950  3     0.00 ! PROTNA sahc
HGA1   CG311  CG321  HGA2       0.1950  3     0.00 ! NA, sugar
CG321  CG311  CG324  NG3P1      0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG321  CG311  CG324  NG3P2      0.1950  3     0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha
CG321  CG311  CG324  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
NG2S1  CG311  CG324  NG3P2      0.1950  3     0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha
NG2S1  CG311  CG324  HGA2       0.2000  3     0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha
OG311  CG311  CG324  NG3P1      0.1950  3     0.00 ! FLAVOP PIP1,2,3
OG311  CG311  CG324  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
HGA1   CG311  CG324  NG3P1      0.1950  3     0.00 ! FLAVOP PIP1,2,3
HGA1   CG311  CG324  NG3P2      0.1950  3     0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha
HGA1   CG311  CG324  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG2O1  CG311  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG311  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG2R61 CG311  CG331  HGA3       0.0400  3     0.00 ! FBIB, Fatty Binding Inhibitior B, cacha
CG311  CG311  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG314  CG311  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG311  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG311  CG331  HGA3       0.1950  3     0.00 ! PROTNA alkanes phospho-ser/thr
CG3C51 CG311  CG331  HGA3       0.2000  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
NG2S1  CG311  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG301  CG311  CG331  HGA3       0.1600  3     0.00 ! all34_ethers_1a
OG302  CG311  CG331  HGA3       0.2000  3     0.00 ! LIPID methyl acetate
OG303  CG311  CG331  HGA3       0.1950  3     0.00 ! PROTNA phospho-ser/thr phospho-ser/thr
OG311  CG311  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CLGA1  CG311  CG331  HGA3       0.2500  3     0.00 ! DCLE
BRGA2  CG311  CG331  HGA3       0.2600  3     0.00 ! DBRE
HGA1   CG311  CG331  HGA3       0.1950  3     0.00 ! NA, sugar
CG321  CG311  CG3C51 CG3C52     0.5000  4   180.00 ! CA, Cholic Acid, cacha, 02/08
CG321  CG311  CG3C51 CG3RC1     0.1500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG321  CG311  CG3C51 HGA1       0.1950  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG331  CG311  CG3C51 CG3C52     0.2500  1     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG311  CG3C51 CG3C52     0.2500  2     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG311  CG3C51 CG3C52     0.4500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG311  CG3C51 CG3RC1     0.2000  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG311  CG3C51 HGA1       0.1950  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA1   CG311  CG3C51 CG3C52     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA1   CG311  CG3C51 CG3RC1     0.2000  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA1   CG311  CG3C51 HGA1       0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
CG311  CG311  CG3RC1 CG3C52     0.1500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG311  CG311  CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG311  CG311  CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG311  CG3RC1 CG331      0.0500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG321  CG311  CG3RC1 CG3C51     0.0500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG321  CG311  CG3RC1 CG3C52     0.5000  4   180.00 ! DCA, Deoxycholic Acid, cacha, 02/08
CG321  CG311  CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG311  CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
OG311  CG311  CG3RC1 CG331      0.1580  3     0.00 ! CA, Cholic Acid, cacha, 02/08
OG311  CG311  CG3RC1 CG3C51     0.1580  3     0.00 ! CA, Cholic Acid, cacha, 02/08
OG311  CG311  CG3RC1 CG3RC1     0.4500  2     0.00 ! CARBOCY carbocyclic sugars
HGA1   CG311  CG3RC1 CG331      0.0500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
HGA1   CG311  CG3RC1 CG3C51     0.0500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
HGA1   CG311  CG3RC1 CG3C52     0.1950  3     0.00 ! CA, Cholic Acid, cacha, 02/08
HGA1   CG311  CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA1   CG311  CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG2O2  CG311  NG2R53 CG2R53     0.0000  1   180.00 ! drug design project, xxwy
CG2O3  CG311  NG2R53 CG2R53     0.0000  1   180.00 ! drug design project, xxwy
CG321  CG311  NG2R53 CG2R53     0.0000  1     0.00 ! drug design project, xxwy
HGA1   CG311  NG2R53 CG2R53     0.0000  1     0.00 ! drug design project, xxwy
CG2O1  CG311  NG2S1  CG2O1      0.2000  1   180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG2O1  CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O2  CG311  NG2S1  CG2O1      0.2000  1   180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG2O2  CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT adm jr. 5/02/91, acetic Acid pure solvent
CG2O3  CG311  NG2S1  CG2O1      0.2000  1   180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG2O3  CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters
CG311  CG311  NG2S1  CG2O1      1.8000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG311  CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG321  CG311  NG2S1  CG2O1      1.8000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG321  CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG324  CG311  NG2S1  CG2O1      1.8000  1     0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha
CG324  CG311  NG2S1  HGP1       0.0000  1     0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha
CG331  CG311  NG2S1  CG2O1      1.8000  1     0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG331  CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
HGA1   CG311  NG2S1  CG2O1      0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
HGA1   CG311  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O3  CG311  OG301  CG331      0.2000  3     0.00 ! og/sng thp CG321C CG321C OG3C6M CG321C
CG331  CG311  OG301  CG331      0.4000  1     0.00 ! all34_ethers_1a og/gk (not affected by mistake)
CG331  CG311  OG301  CG331      0.4900  3     0.00 !  " CC33A CC32A OC30A CC33A og/gk (not affected by mistake)
HGA1   CG311  OG301  CG331      0.2840  3     0.00 ! all34_ethers_1a og/gk (not affected by mistake)
CG321  CG311  OG302  CG2O2      0.7000  1   180.00 ! LIPID ethyl acetate, 12/92
CG331  CG311  OG302  CG2O2      0.0000  3     0.00 ! LIPID methyl acetate
HGA1   CG311  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG331  CG311  OG303  PG2        0.4000  1   180.00 ! IP_2 phospho-ser/thr
CG331  CG311  OG303  PG2        0.3000  2     0.00 ! IP_2 phospho-ser/thr
CG331  CG311  OG303  PG2        0.1000  3     0.00 ! IP_2 phospho-ser/thr
HGA1   CG311  OG303  PG2        0.0000  3     0.00 ! IP_2 phospho-ser/thr
CG2O5  CG311  OG311  HGP1       0.3500  1     0.00 ! BIPHENYL re-initialized from CC2O3 CC312 OC311 HCP1 ! erh ketone, n=6 polyol
CG2O5  CG311  OG311  HGP1       0.3700  2     0.00 ! BIPHENYL re-initialized from CC2O3 CC312 OC311 HCP1 ! erh ketone, n=6 polyol
CG2O5  CG311  OG311  HGP1       0.0100  3   180.00 ! BIPHENYL re-initialized from CC2O3 CC312 OC311 HCP1 ! erh ketone, n=6 polyol with compensation for HCA1  CC311 OC311M HCP1 0.18 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-evaluate?
CG311  CG311  OG311  HGP1       1.3300  1     0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93
CG311  CG311  OG311  HGP1       0.1800  2     0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93
CG311  CG311  OG311  HGP1       0.4600  3     0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 ! compensated for X CG311 OG311 X 0.14 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-optimize?
CG321  CG311  OG311  HGP1       0.3000  1     0.00 ! CARBOCY carbocyclic sugars
CG321  CG311  OG311  HGP1       0.3000  3     0.00 ! CHOLEST cholesterol
CG324  CG311  OG311  HGP1       0.5000  1     0.00 ! FLAVOP PIP3
CG324  CG311  OG311  HGP1       0.7000  2     0.00 ! FLAVOP PIP3
CG331  CG311  OG311  HGP1       1.3300  1     0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93
CG331  CG311  OG311  HGP1       0.1800  2     0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93
CG331  CG311  OG311  HGP1       0.4600  3     0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 ! compensated for X CG311 OG311 X 0.14 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-optimize?
CG3RC1 CG311  OG311  HGP1       1.5000  1     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG311  OG311  HGP1       0.3000  2   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG311  OG311  HGP1       0.5000  3     0.00 ! CARBOCY carbocyclic sugars
OG312  CG311  OG311  HGP1       0.2800  3     0.00 ! PROT EMB  11/21/89 methanol vib fit ! compensated for X CG311 OG311 X 0.14 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-optimize?
HGA1   CG311  OG311  HGP1       0.0000  3     0.00 ! NA backbone. PRO2 not properly optimized in new carbohydrate FF ==> unmodified.
FGA2   CG312  CG331  HGA3       0.1780  3     0.00 ! FLUROALK fluoro_alkanes
HGA7   CG312  CG331  HGA3       0.1780  3     0.00 ! FLUROALK fluoro_alkanes
CG2R61 CG312  PG1    OG2P1      0.0000  3     0.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize?
CG2R61 CG312  PG1    OG311      0.1000  2     0.00 ! BDFP, BDFD, Difuorobenzylphosphonate
CG2R61 CG312  PG1    OG311      0.4000  3     0.00 ! BDFP, BDFD, Difuorobenzylphosphonate
FGA2   CG312  PG1    OG2P1      0.0000  3     0.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize?
FGA2   CG312  PG1    OG311      0.1000  3     0.00 ! BDFP, BDFD, Difuorobenzylphosphonate
CG2R61 CG312  PG2    OG2P1      0.0000  3     0.00 ! BDFD, Difuorobenzylphosphonate / re-optimize?
FGA2   CG312  PG2    OG2P1      0.0000  3     0.00 ! BDFD, Difuorobenzylphosphonate / re-optimize?
CG2O1  CG314  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG314  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG314  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG314  CG321  CG2R61     0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CG2O1  CG314  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG314  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG314  CG321  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG314  CG321  SG301      0.2000  3     0.00 ! deleteme DELETEME (we want to use wildcarting)
CG2O1  CG314  CG321  SG311      0.2000  3     0.00 ! PROT N-terminal AA - standard parameter
CG2O1  CG314  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  CG2R61     0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CG2O3  CG314  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  SG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG314  CG321  CG321      0.2000  3     0.00 ! 3MRB,Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG321  CG314  CG321  NG2S1      0.2000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG321  CG314  CG321  HGA2       0.1950  3     0.00 ! 3MRB,Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha reset to default by kevo
NG3P2  CG314  CG321  CG321      0.1950  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
NG3P2  CG314  CG321  NG2S1      0.1950  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
NG3P2  CG314  CG321  HGA2       0.1950  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
NG3P3  CG314  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  CG2R61     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  CG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  OG311      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
NG3P3  CG314  CG321  SG311      0.2000  3     0.00 ! PROT N-terminal AA - standard parameter
NG3P3  CG314  CG321  HGA2       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG314  CG321  CG2O1      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG314  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG314  CG321  CG2R51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA1   CG314  CG321  CG2R61     0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
HGA1   CG314  CG321  CG311      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar
HGA1   CG314  CG321  CG321      0.1950  3     0.00 ! NA abasic nucleoside
HGA1   CG314  CG321  NG2S1      0.2000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
HGA1   CG314  CG321  OG311      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar
HGA1   CG314  CG321  SG311      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with PROTNA sahc
HGA1   CG314  CG321  HGA2       0.1950  3     0.00 ! NA, sugar
CG2O1  CG314  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG314  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
NG3P3  CG314  CG331  HGA3       0.2000  3     0.00 ! PROT N-terminal AA - standard parameter
HGA1   CG314  CG331  HGA3       0.1950  3     0.00 ! PROT N-terminal AA - standard parameter
CG321  CG314  NG3P2  CG324      0.1000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG321  CG314  NG3P2  HGP2       0.1000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
HGA1   CG314  NG3P2  CG324      0.1000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
HGA1   CG314  NG3P2  HGP2       0.1000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG2O1  CG314  NG3P3  HGP2       0.1000  3     0.00 ! PROT N-terminal AA - standard parameter
CG2O3  CG314  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG311  CG314  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG321  CG314  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG331  CG314  NG3P3  HGP2       0.1000  3     0.00 ! PROT N-terminal AA - standard parameter
HGA1   CG314  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG2D1  CG321  CG321  CG2O3      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2D1  CG321  CG321  CG321      0.1400  1    180.0 ! 2-hexene, adm jr., 11/09
CG2D1  CG321  CG321  CG321      0.1700  2      0.0 ! 2-hexene, adm jr., 11/09
CG2D1  CG321  CG321  CG321      0.0500  3    180.0 ! 2-hexene, adm jr., 11/09
CG2D1  CG321  CG321  CG331      0.1400  1    180.0 ! 2-hexene, adm jr., 11/09
CG2D1  CG321  CG321  CG331      0.1700  2      0.0 ! 2-hexene, adm jr., 11/09
CG2D1  CG321  CG321  CG331      0.0500  3    180.0 ! 2-hexene, adm jr., 11/09
CG2D1  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2DC1 CG321  CG321  CG321      0.1900  3     0.00 ! RETINOL TMCH
CG2DC1 CG321  CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
CG2DC2 CG321  CG321  CG321      0.1900  3     0.00 ! RETINOL TMCH
CG2DC2 CG321  CG321  HGA2       0.1900  3     0.00 ! RETINOL TMCH
CG2O1  CG321  CG321  CG2O1      0.2000  3     0.00 ! PMHA, hydrazone-containing model compound: PROT alkane update, adm jr., 3/2/92, sz
CG2O1  CG321  CG321  CG311      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O1  CG321  CG321  CG314      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter
CG2O1  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O2  CG321  CG321  CG311      0.1950  3     0.00 ! GMGA, cacha
CG2O2  CG321  CG321  CG321      0.2100  1   180.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG321      0.3900  2     0.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG321      0.3500  3   180.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG321      0.1100  4     0.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG321      0.0900  6   180.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG331      0.2100  1   180.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG331      0.3900  2     0.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG331      0.3500  3   180.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG331      0.1100  4     0.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  CG331      0.0900  6   180.00 ! LIPID methylbutyrate
CG2O2  CG321  CG321  HGA2       0.1950  3     0.00 ! deleteme DELETEME (we want to use wildcarting)
CG2O3  CG321  CG321  CG2R61     0.0400  3     0.00 ! FBIB, Fatty Binding Inhibitior B, cacha
CG2O3  CG321  CG321  CG311      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O3  CG321  CG321  CG314      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter
CG2O3  CG321  CG321  CG321      0.06450 2     0.00 ! LIPID alkane, 4/04, jbk
CG2O3  CG321  CG321  CG321      0.14975 3   180.00 ! LIPID alkane, 4/04, jbk
CG2O3  CG321  CG321  CG321      0.09458 4     0.00 ! LIPID alkane, 4/04, jbk
CG2O3  CG321  CG321  CG321      0.11251 5     0.00 ! LIPID alkane, 4/04, jbk
CG2O3  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2O5  CG321  CG321  CG321      0.2100  1   180.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol
CG2O5  CG321  CG321  CG321      0.3900  2     0.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol
CG2O5  CG321  CG321  CG321      0.3500  3   180.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol
CG2O5  CG321  CG321  CG321      0.1100  4     0.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol
CG2O5  CG321  CG321  CG321      0.0900  6   180.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol
CG2O5  CG321  CG321  HGA2       0.1950  3     0.00 ! CHON, cyclohexanone; from CG2O2 CG321 CG321 HGA2; yapol
CG2R61 CG321  CG321  CG321      0.0400  3     0.00 ! PROT ethylbenzene
CG2R61 CG321  CG321  NG2S1      0.1900  3     0.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, corrected by kevo
CG2R61 CG321  CG321  HGA2       0.0400  3     0.00 ! PROT ethylbenzene
CG301  CG321  CG321  CG311      0.2000  3     0.00 ! CA, Cholic Acid, cacha, 03/06
CG301  CG321  CG321  CG321      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG301  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG311  CG321  CG321  CG311      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG311  CG321  CG321  CG321      0.5000  3     0.00 ! CARBOCY carbocyclic sugars
CG311  CG321  CG321  CG321      0.5000  6   180.00 ! CARBOCY carbocyclic sugars
CG311  CG321  CG321  CG324      0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG311  CG321  CG321  CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG311  CG321  CG321  SG311      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG311  CG321  CG321  HGA2       0.1950  3     0.00 ! NA abasic nucleoside
CG314  CG321  CG321  CG321      0.5000  3     0.00 ! CARBOCY carbocyclic sugars
CG314  CG321  CG321  CG321      0.5000  6   180.00 ! CARBOCY carbocyclic sugars
CG314  CG321  CG321  CG324      0.1950  3     0.00 ! PROT N-terminal AA - standard parameter collided with FLAVOP PIP1,2,3
CG314  CG321  CG321  SG311      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG314  CG321  CG321  HGA2       0.1950  3     0.00 ! NA abasic nucleoside
CG321  CG321  CG321  CG321      0.06450 2     0.00 ! LIPID alkane, 4/04, jbk (Jeff Klauda)
CG321  CG321  CG321  CG321      0.14975 3   180.00 ! LIPID alkane, 4/04, jbk
CG321  CG321  CG321  CG321      0.09458 4     0.00 ! LIPID alkane, 4/04, jbk
CG321  CG321  CG321  CG321      0.11251 5     0.00 ! LIPID alkane, 4/04, jbk
CG321  CG321  CG321  CG324      0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG321  CG321  CG321  CG331      0.15051 2     0.00 ! LIPID alkane, 4/04, jbk (Jeff Klauda)
CG321  CG321  CG321  CG331      0.08133 3   180.00 ! LIPID alkane, 4/04, jbk
CG321  CG321  CG321  CG331      0.10824 4     0.00 ! LIPID alkane, 4/04, jbk
CG321  CG321  CG321  CG331      0.20391 5     0.00 ! LIPID alkane, 4/04, jbk
CG321  CG321  CG321  CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG321  CG321  NG2D1      0.7900  1   180.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin
CG321  CG321  CG321  NG2D1      0.2000  2     0.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin
CG321  CG321  CG321  NG2D1      0.1200  3     0.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin
CG321  CG321  CG321  NG2D1      0.1500  4     0.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin
CG321  CG321  CG321  NG2D1      0.0500  6   180.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin
CG321  CG321  CG321  NG2S1      0.2000  3     0.00 ! ALBE, Alpha Lysine Benzyl Ester CDCA Amide, cacha
CG321  CG321  CG321  OG301      0.1600  1   180.00 ! methylpropylether, 2/12/05, ATM
CG321  CG321  CG321  OG301      0.3900  2     0.00 ! methylpropylether
CG321  CG321  CG321  OG302      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG321  OG303      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG321  OG311      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG321  OG3C61     0.1900  1   180.00 ! THP, tetrahydropyran
CG321  CG321  CG321  OG3C61     1.0000  2   180.00 ! THP, tetrahydropyran
CG321  CG321  CG321  OG3C61     0.6000  3     0.00 ! THP, tetrahydropyran
CG321  CG321  CG321  OG3C61     0.0800  4   180.00 ! THP, tetrahydropyran
CG321  CG321  CG321  SG311      0.1950  3     0.00 ! THPS, thiopyran
CG321  CG321  CG321  HGA2       0.1950  3     0.00 ! LIPID alkanes
CG324  CG321  CG321  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG331  CG321  CG321  CG331      0.03819 2     0.00 ! LIPID alkane, 4/04, jbk
CG331  CG321  CG321  CG331      0.03178 6   180.00 ! LIPID alkane, 4/04, jbk
CG331  CG321  CG321  NG2D1      0.7900  1   180.00 ! EEPI, fylin
CG331  CG321  CG321  NG2D1      0.2000  2     0.00 ! EEPI, fylin
CG331  CG321  CG321  NG2D1      0.1200  3     0.00 ! EEPI, fylin
CG331  CG321  CG321  NG2D1      0.1500  4     0.00 ! EEPI, fylin
CG331  CG321  CG321  NG2D1      0.0500  6   180.00 ! EEPI, fylin
CG331  CG321  CG321  OG301      0.1600  1   180.00 ! methylpropylether, 2/12/05, ATM
CG331  CG321  CG321  OG301      0.3900  2     0.00 ! methylpropylether
CG331  CG321  CG321  OG311      0.1950  3     0.00 ! PROH, n-propanol, kevo for gsk/ibm
CG331  CG321  CG321  SG311      0.1950  3     0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm
CG331  CG321  CG321  SG3O1      0.9400  1   180.00 ! PSNA, propyl sulfonate, xhe
CG331  CG321  CG321  SG3O1      0.3800  2     0.00 ! PSNA, propyl sulfonate, xhe
CG331  CG321  CG321  SG3O1      0.1100  3     0.00 ! PSNA, propyl sulfonate, xhe
CG331  CG321  CG321  HGA2       0.1800  3     0.00 ! LIPID alkane
CG3RC1 CG321  CG321  HGA2       0.1950  3     0.00 ! LIPID alkanes
NG2D1  CG321  CG321  HGA2       0.2000  3     0.00 ! EEPI, from NG2S1 CG321 CG321 HGA2, fylin 
NG2S1  CG321  CG321  SG3O1      0.9500  1   180.00 ! NACT, N-acetyltaurine, compromise between 6-31G* and 6-31+G*, xxwy & kevo
NG2S1  CG321  CG321  SG3O1      1.3300  2     0.00 ! NACT, N-acetyltaurine, compromise between 6-31G* and 6-31+G*, xxwy & kevo
NG2S1  CG321  CG321  SG3O1      0.0800  3   180.00 ! NACT, N-acetyltaurine, compromise between 6-31G* and 6-31+G*, xxwy & kevo
NG2S1  CG321  CG321  HGA2       0.1950  3     0.00 ! TCA, Taurocholic Acid, cacha, 03/06 OK
NG311  CG321  CG321  HGA2       0.1950  3     0.00 ! K2Cn, cgenff_compromise, kevo
OG301  CG321  CG321  OG301      0.2500  1   180.00 ! 1,2 dimethoxyethane, 2/12/05, ATM
OG301  CG321  CG321  OG301      1.2400  2     0.00 ! 1,2 dimethoxyethane
OG301  CG321  CG321  HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
OG302  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG303  CG321  CG321  OG303      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG303  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG321  CG321  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG3C61 CG321  CG321  OG3C61     0.1950  3     0.00 ! DIOX, dioxane
OG3C61 CG321  CG321  HGA2       0.1950  3     0.00 ! DIOX, dioxane
SG311  CG321  CG321  SG311      0.1000  3     0.00 ! DITH, dithiane
SG311  CG321  CG321  HGA2       0.0100  3     0.00 ! PROT DTN 8/24/90
SG3O1  CG321  CG321  HGA2       0.0100  1     0.00 ! PSNA, propyl sulfonate, xhe
HGA2   CG321  CG321  HGA2       0.2200  3     0.00 ! LIPID alkanes
CG311  CG321  CG324  NG3P1      1.0000  3     0.00 ! BPAB, Gamma N-benzyl piperidine alpha benzyl CDCA amide, cacha ! @@@ Kenno: 0.1950 -> 1.0000
CG311  CG321  CG324  NG3P2      1.0000  3     0.00 ! G4MP, Gamma-4-Methyl Piperidine Glu Acid CDCA Amide, cacha ! @@@ Kenno: 0.1950 -> 1.0000
CG311  CG321  CG324  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG321  CG321  CG324  NG2P1      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG324  NG3P1      1.0000  3     0.00 ! FLAVOP PIP1,2,3 ! @@@ Kenno: 0.1950 -> 1.0000
CG321  CG321  CG324  NG3P2      1.0000  3     0.00 ! PIP, piperidine ! @@@ Kenno: 0.1950 -> 1.0000
CG321  CG321  CG324  NG3P3      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG321  CG321  CG324  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
CG331  CG321  CG324  NG2O1      0.8773  1   180.00 ! NIPR, nitropropane, abar
CG331  CG321  CG324  NG2O1      0.2382  2     0.00 ! NIPR, nitropropane, abar
CG331  CG321  CG324  NG2O1      0.1465  3   180.00 ! NIPR, nitropropane, abar
CG331  CG321  CG324  HGA2       0.1950  3     0.00 ! NIPR, nitropropane; from CG321 CG321 CG324 HGA2; abar
OG302  CG321  CG324  NG3P0      3.3000  1   180.00 ! LIPID choline, 12/92
OG302  CG321  CG324  NG3P0     -0.4000  3   180.00 ! LIPID choline, 12/92
OG302  CG321  CG324  HGP5       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG303  CG321  CG324  NG3P0      3.3000  1   180.00 ! LIPID choline, 12/92
OG303  CG321  CG324  NG3P0     -0.4000  3   180.00 ! LIPID choline, 12/92
OG303  CG321  CG324  NG3P3      0.7000  1   180.00 ! LIPID ethanolamine
OG303  CG321  CG324  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG303  CG321  CG324  HGP5       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG321  CG324  NG3P0      4.3000  1   180.00 ! LIPID choline, 12/92
OG311  CG321  CG324  NG3P0     -0.4000  3   180.00 ! LIPID choline, 12/92
OG311  CG321  CG324  NG3P3      0.7000  1   180.00 ! LIPID ethanolamine
OG311  CG321  CG324  HGA2       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG311  CG321  CG324  HGP5       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG3C61 CG321  CG324  NG3P2      0.8000  3     0.00 ! MORP, morpholine
OG3C61 CG321  CG324  HGA2       0.1950  3     0.00 ! MORP, morpholine
SG311  CG321  CG324  NG3P2      0.8000  3     0.00 ! TMOR, thiomorpholine
SG311  CG321  CG324  HGA2       0.1950  3     0.00 ! TMOR, thiomorpholine
HGA2   CG321  CG324  NG2O1      0.1950  3     0.00 ! NIPR, nitropropane; from NG2S1 CG321 CG321 HGA2; abar
HGA2   CG321  CG324  NG2P1      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA2   CG321  CG324  NG3P0      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA2   CG321  CG324  NG3P1      0.1950  3     0.00 ! FLAVOP PIP1,2,3
HGA2   CG321  CG324  NG3P2      0.1950  3     0.00 ! PIP, piperidine
HGA2   CG321  CG324  NG3P3      0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA2   CG321  CG324  HGA2       0.1950  3     0.00 ! FLAVOP PIP1,2,3
HGA2   CG321  CG324  HGP5       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG2D1  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG2O1  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG2O2  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG2O3  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG2O4  CG321  CG331  HGA3       0.1600  3     0.00 ! PALD, propionaldehyde from PROT rotation barrier in Ethane (SF) unmodified
CG2O5  CG321  CG331  HGA3       0.1600  3     0.00 ! Methyl group torsion, kevo
CG2R51 CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG2R61 CG321  CG331  HGA3       0.0400  3     0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
CG301  CG321  CG331  HGA3       0.1600  3     0.00 ! DMBU, dimethoxybutane, sna
CG311  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG321  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG324  CG321  CG331  HGA3       0.2000  3     0.00 ! NIPR, nitropropane; from CG314 CG311 CG331 HGA3; abar
CG331  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG3C31 CG321  CG331  HGA3       0.1600  3     0.00 ! 1BOX, 1-butene oxide; default from CG321 CG321 CG331 HGA3; sc
NG2D1  CG321  CG331  HGA3       0.1500  3     0.00 ! EICY, ethyl isocyanate, xxwy
NG2R51 CG321  CG331  HGA3       0.1950  3     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from NG2S1 CG321 CG331 HGA3, kevo
NG2S1  CG321  CG331  HGA3       0.1950  3     0.00 ! DECB, diethyl carbamate, cacha
NG2S3  CG321  CG331  HGA3       0.1950  3     0.00 ! NESM, N-ethyl-sulfamate; from NG2S1 CG321 CG331 HGA3; my
NG311  CG321  CG331  HGA3       0.1600  3     0.00 ! PEI polymers, default parameter, kevo
OG301  CG321  CG331  HGA3       0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
OG302  CG321  CG331  HGA3       0.1950  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG303  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
OG311  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
OG312  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
SG301  CG321  CG331  HGA3       0.0100  3     0.00 ! PROT DTN 8/24/90
SG311  CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
SG3O1  CG321  CG331  HGA3       0.1100  3     0.00 ! ESNA, ethyl sulfonate, xhe
SG3O2  CG321  CG331  HGA3       0.0770  3     0.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
SG3O3  CG321  CG331  HGA3       0.1600  3     0.00 ! MESO, methylethylsulfoxide; default parameter; kevo
CLGA1  CG321  CG331  HGA3       0.3000  3     0.00 ! CLET
BRGA1  CG321  CG331  HGA3       0.3000  3     0.00 ! BRET
HGA2   CG321  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
CG331  CG321  CG3C31 CG3C31     0.0000  3     0.00 ! 1BOX, 1-butene oxide, kevo
CG331  CG321  CG3C31 OG3C31     0.4700  1   180.00 ! 1BOX, 1-butene oxide, kevo
CG331  CG321  CG3C31 OG3C31     0.1300  3     0.00 ! 1BOX, 1-butene oxide, kevo
CG331  CG321  CG3C31 HGA1       0.1800  1     0.00 ! 1BOX, 1-butene oxide, kevo
CG331  CG321  CG3C31 HGA1       1.0700  3     0.00 ! 1BOX, 1-butene oxide, kevo
HGA2   CG321  CG3C31 CG3C31     0.0100  1     0.00 ! 1BOX, 1-butene oxide, kevo
HGA2   CG321  CG3C31 CG3C31     0.0200  3     0.00 ! 1BOX, 1-butene oxide, kevo
HGA2   CG321  CG3C31 OG3C31     0.5000  1     0.00 ! 1BOX, 1-butene oxide, kevo
HGA2   CG321  CG3C31 OG3C31     0.2700  3     0.00 ! 1BOX, 1-butene oxide, kevo
HGA2   CG321  CG3C31 HGA1       0.0000  3     0.00 ! 1BOX, 1-butene oxide; kept at 0; sc
OG301  CG321  CG3C51 CG3C52     0.2000  3   180.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from NA, sugar; kevo
OG301  CG321  CG3C51 HGA1       0.1950  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from NA, sugar; kevo
OG303  CG321  CG3C51 CG3C51     2.5000  1   180.00 ! NA, sugar
OG303  CG321  CG3C51 CG3C51     0.4000  2     0.00 ! NA, sugar
OG303  CG321  CG3C51 CG3C51     0.8000  3   180.00 ! NA, sugar
OG303  CG321  CG3C51 CG3C51     0.2000  4   180.00 ! NA, sugar
OG303  CG321  CG3C51 CG3C52     0.2000  3   180.00 ! NA, sugar
OG303  CG321  CG3C51 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
OG303  CG321  CG3C51 OG3C51     3.4000  1   180.00 ! NA, sugar
OG303  CG321  CG3C51 HGA1       0.1950  3     0.00 ! NA, sugar
OG311  CG321  CG3C51 CG3C51     2.5000  1   180.00 ! NA, sugar
OG311  CG321  CG3C51 CG3C51     0.4000  2     0.00 ! NA, sugar
OG311  CG321  CG3C51 CG3C51     0.8000  3   180.00 ! NA, sugar
OG311  CG321  CG3C51 CG3C51     0.2000  4   180.00 ! NA, sugar
OG311  CG321  CG3C51 CG3C52     0.2000  3   180.00 ! CARBOCY carbocyclic sugars
OG311  CG321  CG3C51 OG3C51     3.4000  1   180.00 ! NA, sugar
OG311  CG321  CG3C51 HGA1       0.1950  3     0.00 ! NA, sugar
SG311  CG321  CG3C51 CG3C51     2.5000  1   180.00 ! PROTNA sahc
SG311  CG321  CG3C51 CG3C51     0.4000  2     0.00 ! PROTNA sahc
SG311  CG321  CG3C51 CG3C51     0.8000  3   180.00 ! PROTNA sahc
SG311  CG321  CG3C51 CG3C51     0.2000  4   180.00 ! PROTNA sahc
SG311  CG321  CG3C51 OG3C51     3.4000  1   180.00 ! PROTNA sahc
SG311  CG321  CG3C51 HGA1       0.1950  3     0.00 ! PROTNA sahc
HGA2   CG321  CG3C51 CG3C51     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA2   CG321  CG3C51 CG3C52     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA2   CG321  CG3C51 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG321  CG3C51 OG3C51     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA2   CG321  CG3C51 HGA1       0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
CG321  CG321  CG3RC1 CG331      0.2000  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG321  CG3RC1 CG3C51     0.1580  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG321  CG3RC1 CG3C52     0.2000  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG321  CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG321  CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
OG303  CG321  CG3RC1 CG3C31     0.1500  1   180.00 ! CARBOCY carbocyclic sugars
OG303  CG321  CG3RC1 CG3C51     0.5000  2     0.00 ! CARBOCY carbocyclic sugars
OG303  CG321  CG3RC1 CG3RC1     0.6000  1     0.00 ! CARBOCY carbocyclic sugars
OG303  CG321  CG3RC1 CG3RC1     0.4500  2     0.00 ! CARBOCY carbocyclic sugars
OG303  CG321  CG3RC1 CG3RC1     0.7000  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG321  CG3RC1 CG331      0.1900  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA2   CG321  CG3RC1 CG3C31     0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG321  CG3RC1 CG3C51     0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG321  CG3RC1 CG3C52     0.1950  1     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA2   CG321  CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG321  CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG321  NG2D1  CG2D1      0.6100  1     0.00 ! EEPI, fylin
CG321  CG321  NG2D1  CG2D1      0.6200  2   180.00 ! EEPI, fylin
CG321  CG321  NG2D1  CG2D1      0.2500  3     0.00 ! EEPI, fylin
CG321  CG321  NG2D1  CG2D1      0.6000  4     0.00 ! EEPI, fylin
CG321  CG321  NG2D1  CG2D1      0.2500  6     0.00 ! EEPI, fylin
CG321  CG321  NG2D1  CG2N2      0.1900  1   180.00 ! DH3T, fylin 
CG321  CG321  NG2D1  CG2N2      0.3400  2   180.00 ! DH3T, fylin 
CG321  CG321  NG2D1  CG2N2      0.5600  3   180.00 ! DH3T, fylin
CG321  CG321  NG2D1  CG2N2      0.1200  4     0.00 ! DH3T, fylin
CG321  CG321  NG2D1  CG2N2      0.1200  6   180.00 ! DH3T, fylin
CG331  CG321  NG2D1  CG2N2      0.1900  1     0.00 ! MT2A, fylin
CG331  CG321  NG2D1  CG2N2      0.3400  2   180.00 ! MT2A, fylin
CG331  CG321  NG2D1  CG2N2      0.5600  3   180.00 ! MT2A, fylin
CG331  CG321  NG2D1  CG2N2      0.1200  4     0.00 ! MT2A, fylin
CG331  CG321  NG2D1  CG2N2      0.1200  6   180.00 ! MT2A, fylin
HGA2   CG321  NG2D1  CG2D1      0.1000  3     0.00 ! EEPI, from HGA3 CG331 NG2D1 CG2D1, fylin 
HGA2   CG321  NG2D1  CG2N2      0.1100  3   180.00 ! MT2A, from HGA3 CG331 NG2D1 CG2N1, fylin
CG331  CG321  NG2R51 CG2R51     0.3850  1     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 CG2R51     0.4200  2     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 CG2R51     0.0800  3     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 CG2R51     0.0550  4     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 NG2R50     0.3850  1   180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 NG2R50     0.4200  2     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 NG2R50     0.0800  3   180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
CG331  CG321  NG2R51 NG2R50     0.0550  4     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo
HGA2   CG321  NG2R51 CG2R51     0.0000  3     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from HGA3 CG331 NG2R51 CG2R53, kevo
HGA2   CG321  NG2R51 NG2R50     0.0000  3     0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from HGA3 CG331 NG2R51 CG2R53, kevo
CG2O1  CG321  NG2S1  CG2O1      0.2000  1   180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c
CG2O1  CG321  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
CG2O2  CG321  NG2S1  CG2O1      0.2000  1   180.00 ! PROT Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
CG2O2  CG321  NG2S1  HGP1       0.0000  1     0.00 ! PROT adm jr. 5/02/91, acetic Acid pure solvent
CG2O3  CG321  NG2S1  CG2O1      0.2000  1   180.00 ! PROT Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
CG2O3  CG321  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
CG2R61 CG321  NG2S1  CG2O1      0.0150  1     0.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG321  NG2S1  CG2O1      0.2980  2     0.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG321  NG2S1  CG2O1      0.0760  3   180.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG321  NG2S1  CG2O1      0.6190  4     0.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG321  NG2S1  CG2O1      0.1480  6     0.00 ! NZAD, N-benzylacetamide, isg
CG2R61 CG321  NG2S1  HGP1       0.0000  1     0.00 ! NZAD, N-benzylacetamide; from CG2O2 CG321 NG2S1 HGP1; isg
CG311  CG321  NG2S1  CG2O1      1.8000  1     0.00 ! G4MP, Gamma-4-Methyl Piperidine Glu Acid CDCA Amide, cacha
CG311  CG321  NG2S1  HGP1       0.0000  1     0.00 ! G4MP, Gamma-4-Methyl Piperidine Glu Acid CDCA Amide, cacha
CG314  CG321  NG2S1  CG2O1      1.8000  1     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG314  CG321  NG2S1  HGP1       0.0000  1     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha
CG321  CG321  NG2S1  CG2O1      1.8000  1     0.00 ! slack parameter picked up by 3CPD ==> re-optimize?
CG321  CG321  NG2S1  HGP1       0.0000  1     0.00 ! PROT from HGP1   NG2S1  CG321  CT3, for lactams, adm jr.
CG331  CG321  NG2S1  CG2O6      0.3500  1   180.00 ! DECB, diethyl carbamate, cacha & xxwy
CG331  CG321  NG2S1  CG2O6      0.7500  2     0.00 ! DECB, diethyl carbamate, cacha & xxwy
CG331  CG321  NG2S1  CG2O6      0.1500  4     0.00 ! DECB, diethyl carbamate, cacha & xxwy
CG331  CG321  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
HGA1   CG321  NG2S1  CG2O1      0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
HGA1   CG321  NG2S1  HGP1       0.0000  1     0.00 ! PROT Alanine Dipeptide ab initio calc's (LK)
HGA2   CG321  NG2S1  CG2O1      0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
HGA2   CG321  NG2S1  CG2O6      0.0000  3     0.00 ! DECB, diethyl carbamate, from DMCB, kevo
HGA2   CG321  NG2S1  HGP1       0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
CG331  CG321  NG2S3  SG3O1      0.7550  1   180.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  SG3O1      0.8660  2     0.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  SG3O1      0.6280  3     0.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  SG3O1      0.1510  4   180.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  SG3O1      0.1130  6     0.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  HGP1       0.7410  1     0.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  HGP1       0.3210  2     0.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  CG321  NG2S3  HGP1       0.2350  3   180.00 ! NESM, N-ethyl-sulfamate, my & kevo
HGA2   CG321  NG2S3  SG3O1      0.1500  3     0.00 ! NESM, N-ethyl-sulfamate; from HGA3 CG331 NG2S3 PG1; my
HGA2   CG321  NG2S3  HGP1       0.0100  3     0.00 ! NESM, N-ethyl-sulfamate; from HGA3 CG331 NG2S3 HGP1; my
CG321  CG321  NG311  HGPAM1     0.3000  3     0.00 ! K2Cn, cgenff_compromise, kevo
CG331  CG321  NG311  SG3O2      0.1000  1     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  CG321  NG311  SG3O2      0.7000  2     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  CG321  NG311  SG3O2      0.1000  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  CG321  NG311  HGP1       0.1000  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
NG311  CG321  NG311  CG2R61     2.5000  1   180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  CG2R61     1.5000  2     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  CG2R61     0.5000  3     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  SG3O2      1.4000  1   180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  SG3O2      0.5000  2     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  SG3O2      0.1000  3     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  HGP1       0.1000  3     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  HGPAM1     1.7000  2     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
NG311  CG321  NG311  HGPAM1     0.3000  3     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
HGA2   CG321  NG311  CG2R61     0.0000  3   180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
HGA2   CG321  NG311  CG321      0.0000  3     0.00 ! 5UHG, cgenff_compromise, kevo
HGA2   CG321  NG311  SG3O2      0.1000  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
HGA2   CG321  NG311  HGP1       0.0500  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
HGA2   CG321  NG311  HGPAM1     0.0500  3     0.00 ! PEI0, OBTZ, AOBT, kevo & xxwy
CG2O2  CG321  NG321  HGPAM2     0.1600  3     0.00 ! GLYN, Glycine neutral from AMINE aliphatic amines
HGA2   CG321  NG321  HGPAM2     0.0100  3     0.00 ! amines
CG321  CG321  OG301  CG2R61     0.2400  1     0.00 ! PNTM, pentamidine; from ETOB, Ethoxybenzene; kevo
CG321  CG321  OG301  CG2R61     0.2900  2     0.00 ! PNTM, pentamidine; from ETOB, Ethoxybenzene; kevo
CG321  CG321  OG301  CG2R61     0.0200  3     0.00 ! PNTM, pentamidine; from ETOB, Ethoxybenzene; kevo
CG321  CG321  OG301  CG321      0.5700  1     0.00 ! 1,2 dimethoxyethane, 2/12/05, ATM
CG321  CG321  OG301  CG321      0.2900  2     0.00 ! 1,2 dimethoxyethane
CG321  CG321  OG301  CG321      0.4300  3     0.00 ! 1,2 dimethoxyethane
CG321  CG321  OG301  CG331      0.5700  1     0.00 ! 1,2 dimethoxyethane (DME), 2/12/05, ATM
CG321  CG321  OG301  CG331      0.2900  2     0.00 ! 1,2 dimethoxyethane (DME)
CG321  CG321  OG301  CG331      0.4300  3     0.00 ! 1,2 dimethoxyethane (DME)
CG331  CG321  OG301  CG2R61     0.2400  1     0.00 ! ETOB, Ethoxybenzene, cacha
CG331  CG321  OG301  CG2R61     0.2900  2     0.00 ! ETOB, Ethoxybenzene, cacha
CG331  CG321  OG301  CG2R61     0.0200  3     0.00 ! ETOB, Ethoxybenzene, cacha
CG331  CG321  OG301  CG321      0.4000  1     0.00 ! diethylether, 2/12/05, ATM
CG331  CG321  OG301  CG321      0.4900  3     0.00 ! diethylether
CG331  CG321  OG301  CG331      0.4000  1     0.00 ! diethylether, 2/12/05, ATM!from CCT3-CCT2-OCE-CG321  MEE viv
CG331  CG321  OG301  CG331      0.4900  3     0.00 ! diethylether              !from CCT3-CCT2-OCE-CG321  MEE viv
CG3C51 CG321  OG301  CG2R61     0.2000  1   180.00 ! 3POMP, 3-phenoxymethylpyrrolidine, kevo
CG3C51 CG321  OG301  CG2R61     0.1000  2     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine, kevo
CG3C51 CG321  OG301  CG2R61     0.1000  3   180.00 ! 3POMP, 3-phenoxymethylpyrrolidine, kevo
HGA2   CG321  OG301  CG2R61     0.0950  3     0.00 ! ETOB, Ethoxybenzene, cacha
HGA2   CG321  OG301  CG321      0.2840  3     0.00 ! diethylether, alex
HGA2   CG321  OG301  CG331      0.2840  3     0.00 ! diethylether, alex
CG2R61 CG321  OG302  CG2O2      0.0000  3     0.00 ! ABGA, ALPHA BENZYL GLU ACID CDCA AMIDE
CG311  CG321  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG321  CG321  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG324  CG321  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG331  CG321  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG331  CG321  OG302  CG2O6      0.1000  1   180.00 ! DECB & DECA, diethyl carbamate & carbonate, cacha & xxwy
CG331  CG321  OG302  CG2O6      0.6000  2     0.00 ! DECB, diethyl carbamate, cacha & xxwy
CG331  CG321  OG302  CG2O6      0.1000  3   180.00 ! DECB, diethyl carbamate, cacha & xxwy
HGA2   CG321  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
HGA2   CG321  OG302  CG2O6      0.0000  3     0.00 ! DECB, diethyl carbamate, from DMCB, kevo
CG311  CG321  OG303  PG1        0.6000  1   180.00 ! EP_2 phospho-ser/thr !Reorganization: GPC and others
CG311  CG321  OG303  PG1        0.6500  2     0.00 ! EP_2 phospho-ser/thr !Reorganization: GPC and others
CG311  CG321  OG303  PG1        0.0500  3     0.00 ! EP_2 phospho-ser/thr !Reorganization: GPC and others
CG321  CG321  OG303  PG1        0.6000  1   180.00 ! EP_2 phospho-ser/thr !Reorganization: BPET and others
CG321  CG321  OG303  PG1        0.6500  2     0.00 ! EP_2 phospho-ser/thr !Reorganization: BPET and others
CG321  CG321  OG303  PG1        0.0500  3     0.00 ! EP_2 phospho-ser/thr !Reorganization: BPET and others
CG321  CG321  OG303  SG3O1      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG324  CG321  OG303  PG1        0.6000  1   180.00 ! EP_2 phospho-ser/thr !Reorganization: PC and others
CG324  CG321  OG303  PG1        0.6500  2     0.00 ! EP_2 phospho-ser/thr !Reorganization: PC and others
CG324  CG321  OG303  PG1        0.0500  3     0.00 ! EP_2 phospho-ser/thr !Reorganization: PC and others
CG331  CG321  OG303  PG2        0.6000  1   180.00 ! EP_2 phospho-ser/thr
CG331  CG321  OG303  PG2        0.6500  2     0.00 ! EP_2 phospho-ser/thr
CG331  CG321  OG303  PG2        0.0500  3     0.00 ! EP_2 phospho-ser/thr
CG3C51 CG321  OG303  PG1        0.6000  1   180.00 ! B5SP carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3C51 CG321  OG303  PG1        0.6500  2     0.00 ! B5SP carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3C51 CG321  OG303  PG1        0.0500  3     0.00 ! B5SP carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3C51 CG321  OG303  PG2        0.6000  1   180.00 ! TH5P carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3C51 CG321  OG303  PG2        0.6500  2     0.00 ! TH5P carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3C51 CG321  OG303  PG2        0.0500  3     0.00 ! TH5P carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3RC1 CG321  OG303  PG1        0.6000  1   180.00 ! B5NP carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3RC1 CG321  OG303  PG1        0.6500  2     0.00 ! B5NP carbocyclic sugars reset to EP_2 phospho-ser/thr
CG3RC1 CG321  OG303  PG1        0.0500  3     0.00 ! B5NP carbocyclic sugars reset to EP_2 phospho-ser/thr
HGA2   CG321  OG303  PG1        0.0000  3     0.00 ! NA dmp !Reorganization: PC and others
HGA2   CG321  OG303  PG2        0.0000  3     0.00 ! NA dmp !Reorganization: TH5P and others
HGA2   CG321  OG303  SG3O1      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
CG2D1  CG321  OG311  HGP1       1.3000  1     0.00 ! RETINOL PROL
CG2D1  CG321  OG311  HGP1       0.7000  2     0.00 ! RETINOL PROL
CG2D1  CG321  OG311  HGP1       0.1400  3     0.00 ! RETINOL PROL; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate.
CG2DC1 CG321  OG311  HGP1       1.3000  1     0.00 ! RETINOL PROL
CG2DC1 CG321  OG311  HGP1       0.7000  2     0.00 ! RETINOL PROL
CG2DC1 CG321  OG311  HGP1       0.1400  3     0.00 ! RETINOL PROL; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate.
CG2DC2 CG321  OG311  HGP1       1.3000  1     0.00 ! RETINOL PROL
CG2DC2 CG321  OG311  HGP1       0.7000  2     0.00 ! RETINOL PROL
CG2DC2 CG321  OG311  HGP1       0.1400  3     0.00 ! RETINOL PROL; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate.
CG2R61 CG321  OG311  HGP1       2.1000  1     0.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-CH2OH), yin
CG2R61 CG321  OG311  HGP1       1.4000  2     0.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-CH2OH), yin
CG2R61 CG321  OG311  HGP1       0.7400  3     0.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-CH2OH), yin; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate.
CG302  CG321  OG311  HGP1       0.4000  1     0.00 ! TFE, Trifluoroethanol
CG302  CG321  OG311  HGP1       0.9000  2     0.00 ! TFE, Trifluoroethanol
CG302  CG321  OG311  HGP1       0.3400  3     0.00 ! TFE, Trifluoroethanol; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate.
CG302  CG321  OG311  HGP1       0.1200  4     0.00 ! TFE, Trifluoroethanol
CG311  CG321  OG311  HGP1       1.1300  1     0.00 ! og ethanol
CG311  CG321  OG311  HGP1       0.1400  2     0.00 ! og ethanol
CG311  CG321  OG311  HGP1       0.2400  3     0.00 ! og ethanol
CG314  CG321  OG311  HGP1       1.1300  1     0.00 ! og ethanol
CG314  CG321  OG311  HGP1       0.1400  2     0.00 ! og ethanol
CG314  CG321  OG311  HGP1       0.2400  3     0.00 ! og ethanol
CG321  CG321  OG311  HGP1       1.1300  1     0.00 ! og ethanol
CG321  CG321  OG311  HGP1       0.1400  2     0.00 ! og ethanol
CG321  CG321  OG311  HGP1       0.2400  3     0.00 ! og ethanol
CG324  CG321  OG311  HGP1       1.1300  1     0.00 ! ETAM, ethanolamine (transferred from og ethanol)
CG324  CG321  OG311  HGP1       0.1400  2     0.00 ! ETAM, ethanolamine (transferred from og ethanol)
CG324  CG321  OG311  HGP1       0.2400  3     0.00 ! ETAM, ethanolamine (transferred from og ethanol)
CG331  CG321  OG311  HGP1       1.1300  1     0.00 ! og ethanol
CG331  CG321  OG311  HGP1       0.1400  2     0.00 ! og ethanol
CG331  CG321  OG311  HGP1       0.2400  3     0.00 ! og ethanol
CG3C51 CG321  OG311  HGP1       1.1300  1     0.00 ! og ethanol
CG3C51 CG321  OG311  HGP1       0.1400  2     0.00 ! og ethanol
CG3C51 CG321  OG311  HGP1       0.2400  3     0.00 ! og ethanol
HGA2   CG321  OG311  HGP1       0.1800  3     0.00 ! og methanol
CG321  CG321  OG3C61 CG321      0.5300  1   180.00 ! DIOX, dioxane
CG321  CG321  OG3C61 CG321      0.6800  2     0.00 ! DIOX, dioxane
CG321  CG321  OG3C61 CG321      0.2100  3   180.00 ! DIOX, dioxane
CG321  CG321  OG3C61 CG321      0.1500  4     0.00 ! DIOX, dioxane
CG324  CG321  OG3C61 CG321      0.5000  3     0.00 ! MORP, morpholine
OG3C61 CG321  OG3C61 CG321      1.0000  3     0.00 ! DIXB, 13dioxane
HGA2   CG321  OG3C61 CG321      0.1950  3     0.00 ! DIOX, dioxane
CG2DC1 CG321  OG3R60 CG2D2O     0.7000  3     0.00 ! PY02, 2h-pyran
CG2DC2 CG321  OG3R60 CG2D1O     0.7000  3     0.00 ! PY02, 2h-pyran
HGA2   CG321  OG3R60 CG2D1O     0.9000  3     0.00 ! PY02, 2h-pyran
HGA2   CG321  OG3R60 CG2D2O     0.9000  3     0.00 ! PY02, 2h-pyran
CG2R61 CG321  PG1    OG2P1      0.0500  3     0.00 ! BDFP, Benzylphosphonate \ re-optimize?
CG2R61 CG321  PG1    OG311      1.6500  1   180.00 ! BDFP, BDFD, Benzylphosphonate
CG2R61 CG321  PG1    OG311      0.5000  2     0.00 ! BDFP, BDFD, Benzylphosphonate
HGA2   CG321  PG1    OG2P1      0.1000  3     0.00 ! BDFP, Benzylphosphonate \ re-optimize?
HGA2   CG321  PG1    OG311      0.1000  3     0.00 ! BDFP, BDFD, Benzylphosphonate
CG2R61 CG321  PG2    OG2P1      0.0500  3     0.00 ! BDFD, Benzylphosphonate / re-optimize?
HGA2   CG321  PG2    OG2P1      0.1000  3     0.00 ! BDFD, Benzylphosphonate / re-optimize?
CG331  CG321  SG301  SG301      0.3100  3     0.00 ! PROT S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
HGA2   CG321  SG301  SG301      0.1580  3     0.00 ! PROT expt. dimethyldisulfide,    3/26/92 (FL)
CG311  CG321  SG311  HGP3       0.2400  1     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG311  CG321  SG311  HGP3       0.1500  2     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG311  CG321  SG311  HGP3       0.2700  3     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG314  CG321  SG311  HGP3       0.2400  1     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG314  CG321  SG311  HGP3       0.1500  2     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG314  CG321  SG311  HGP3       0.2700  3     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG321  CG321  SG311  CG2N2      0.24  1   180.00 ! DH3T , from CG321 CG321 SG311 CG321, penalty= 69     no opt.
CG321  CG321  SG311  CG2N2      0.37  3     0.00 ! DH3T , from CG321 CG321 SG311 CG321, penalty= 69     no opt.
CG321  CG321  SG311  CG321      0.2400  1   180.00 ! PROT expt. MeEtS,      3/26/92 (FL)
CG321  CG321  SG311  CG321      0.3700  3     0.00 ! PROT expt. MeEtS,      3/26/92 (FL)
CG321  CG321  SG311  CG331      0.2400  1   180.00 ! PROT expt. MeEtS,      3/26/92 (FL)
CG321  CG321  SG311  CG331      0.3700  3     0.00 ! PROT expt. MeEtS,      3/26/92 (FL)
CG321  CG321  SG311  HGP3       0.2400  1     0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm
CG321  CG321  SG311  HGP3       0.1500  2     0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm
CG321  CG321  SG311  HGP3       0.2700  3     0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm
CG324  CG321  SG311  CG321      0.1950  3     0.00 ! TMOR, thiomorpholine
CG331  CG321  SG311  CG331      0.2400  1   180.00 ! PROT expt. MeEtS,      3/26/92 (FL)
CG331  CG321  SG311  CG331      0.3700  3     0.00 ! PROT DTN 8/24/90
CG331  CG321  SG311  HGP3       0.2400  1     0.00 ! PROT ethanethiol C-C-S-H surface, adm jr., 4/18/93
CG331  CG321  SG311  HGP3       0.1500  2     0.00 ! PROT ethanethiol C-C-S-H surface, adm jr., 4/18/93
CG331  CG321  SG311  HGP3       0.2700  3     0.00 ! PROT ethanethiol C-C-S-H surface, adm jr., 4/18/93
CG3C51 CG321  SG311  CG321      0.2400  1   180.00 ! PROT MeEtS reset by kevo
CG3C51 CG321  SG311  CG321      0.3700  3     0.00 ! PROT MeEtS reset by kevo
SG311  CG321  SG311  CG321      1.3000  3     0.00 ! TRIT, trithiane
HGA2   CG321  SG311  CG2N2      0.36  3     0.00 ! DH3T , from HGA3 CG331 SG311 CG2O6, penalty= 19.5    no opt.
HGA2   CG321  SG311  CG321      0.2800  3     0.00 ! PROT DTN 8/24/90
HGA2   CG321  SG311  CG331      0.2800  3     0.00 ! PROT DTN 8/24/90
HGA2   CG321  SG311  HGP3       0.2000  3     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
CG321  CG321  SG3O1  OG2P1      0.2300  3     0.00 ! PSNA, propyl sulfonate, xhe
CG331  CG321  SG3O1  OG2P1      0.2600  3     0.00 ! ESNA, ethyl sulfonate, xhe
HGA2   CG321  SG3O1  OG2P1      0.1900  3     0.00 ! ESNA, ethyl sulfonate, xhe
CG331  CG321  SG3O2  CG331      0.9000  1     0.00 ! MESN, methyl ethyl sulfone, xhe & kevo
CG331  CG321  SG3O2  CG331      0.3500  2     0.00 ! MESN, methyl ethyl sulfone, xhe & kevo
CG331  CG321  SG3O2  CG331      0.1250  3     0.00 ! MESN, methyl ethyl sulfone, xhe & kevo
CG331  CG321  SG3O2  NG311      0.1000  1     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  CG321  SG3O2  NG311      0.4000  2     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  CG321  SG3O2  NG311      0.3600  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  CG321  SG3O2  OG2P1      0.1800  3     0.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
HGA2   CG321  SG3O2  CG331      0.1250  3     0.00 ! MESN, methyl ethyl sulfone, xhe
HGA2   CG321  SG3O2  NG311      0.1600  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
HGA2   CG321  SG3O2  OG2P1      0.1600  3     0.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe
CG331  CG321  SG3O3  CG331      0.1800  1    180.0 ! MESO, methylethylsulfoxide, kevo
CG331  CG321  SG3O3  CG331      0.5700  3      0.0 ! MESO, methylethylsulfoxide, kevo
CG331  CG321  SG3O3  OG2P1      1.6000  1    180.0 ! MESO, methylethylsulfoxide, kevo
CG331  CG321  SG3O3  OG2P1      0.2400  2    180.0 ! MESO, methylethylsulfoxide, kevo
CG331  CG321  SG3O3  OG2P1      0.0300  3    180.0 ! MESO, methylethylsulfoxide, kevo
HGA2   CG321  SG3O3  CG331      0.2000  3     0.00 ! MESO, methylethylsulfoxide; from DMSO, dimethylsulfoxide; mnoon
HGA2   CG321  SG3O3  OG2P1      0.2000  3     0.00 ! MESO, methylethylsulfoxide; from DMSO, dimethylsulfoxide; mnoon
FGA1   CG322  CG331  HGA3       0.1850  3     0.00 ! FLUROALK fluoro_alkanes
HGA6   CG322  CG331  HGA3       0.1850  3     0.00 ! FLUROALK fluoro_alkanes
SG302  CG323  CG331  HGA3       0.1500  3     0.00 ! PROT ethylthiolate, adm jr., 6/1/92
HGA2   CG323  CG331  HGA3       0.1600  3     0.00 ! PROT ethylthiolate, adm jr., 6/1/92
NG3P0  CG324  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
NG3P3  CG324  CG331  HGA3       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA2   CG324  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
HGP5   CG324  CG331  HGA3       0.1600  3     0.00 ! PROT rotation barrier in Ethane (SF)
NG3P3  CG324  CG3C31 CG3C31     0.1950  3     0.00 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs
NG3P3  CG324  CG3C31 HGA1       0.2000  3     0.00 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs
HGA2   CG324  CG3C31 CG3C31     0.1950  3     0.00 ! AMCP, aminomethyl cyclopropane; from FLAVOP PIP1,2,3; jhs
HGA2   CG324  CG3C31 HGA1       0.1950  3     0.00 ! AMCP, aminomethyl cyclopropane; from FLAVOP PIP1,2,3; jhs
CG321  CG324  NG2O1  OG2N1      0.0840  2   180.00 ! NIPR, nitropropane, kevo & abar
CG321  CG324  NG2O1  OG2N1      0.0330  4     0.00 ! NIPR, nitropropane, kevo & abar
CG321  CG324  NG2O1  OG2N1      0.0242  6     0.00 ! NIPR, nitropropane, kevo & abar ! we'll tolerate the slight dihedral strain for the sake of transferability - Kenno
HGA2   CG324  NG2O1  OG2N1      0.0150  6   180.00 ! NIPR, nitropropane, abar
CG321  CG324  NG2P1  CG2N1      0.0000  6   180.00 ! PROT methylguanidinium, adm jr., 3/26/92
CG321  CG324  NG2P1  HGP2       0.0000  6   180.00 ! PROT methylguanidinium, adm jr., 3/26/92
HGA2   CG324  NG2P1  CG2N1      0.0000  6   180.00 ! PROT methylguanidinium, adm jr., 3/26/92
HGA2   CG324  NG2P1  HGP2       0.0000  6   180.00 ! PROT methylguanidinium, adm jr., 3/26/92
CG321  CG324  NG3P0  CG334      0.2600  3     0.00 ! LIPID tetramethylammonium
CG331  CG324  NG3P0  CG324      0.2600  3     0.00 ! LIPID tetramethylammonium
CG331  CG324  NG3P0  CG334      0.2600  3     0.00 ! LIPID tetramethylammonium
HGP5   CG324  NG3P0  CG324      0.2600  3     0.00 ! LIPID tetramethylammonium
HGP5   CG324  NG3P0  CG334      0.2600  3     0.00 ! LIPID tetramethylammonium
CG2R61 CG324  NG3P1  CG324      1.7000  1   180.00 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG324  NG3P1  CG324      0.8000  2   180.00 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG324  NG3P1  CG324      0.5800  3     0.00 ! BPIP, N-Benzyl PIP, cacha
CG2R61 CG324  NG3P1  HGP2       0.0400  3     0.00 ! BPIP, N-Benzyl PIP, cacha
CG311  CG324  NG3P1  CG324      0.1000  3     0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo
CG311  CG324  NG3P1  CG334      0.1000  3     0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo
CG311  CG324  NG3P1  HGP2       0.1000  3     0.00 ! FLAVOP PIP1,2,3
CG321  CG324  NG3P1  CG324      0.1000  3     0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo
CG321  CG324  NG3P1  CG334      0.1000  3     0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo
CG321  CG324  NG3P1  HGP2       0.1000  3     0.00 ! FLAVOP PIP1,2,3
HGA2   CG324  NG3P1  CG324      0.1000  3     0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo
HGA2   CG324  NG3P1  CG334      0.1000  3     0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo
HGA2   CG324  NG3P1  HGP2       0.1000  3     0.00 ! FLAVOP PIP1,2,3
CG311  CG324  NG3P2  CG324      0.4000  1     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG311  CG324  NG3P2  CG324      0.2500  2     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG311  CG324  NG3P2  CG324      0.6000  3     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG311  CG324  NG3P2  HGP2       0.1000  3     0.00 ! G3P(R/S), Gamma-3-Piperidine Glu Acid CDCA Amide, cacha
CG321  CG324  NG3P2  CG314      0.4000  1     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG321  CG324  NG3P2  CG314      0.2500  2     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG321  CG324  NG3P2  CG314      0.6000  3     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG321  CG324  NG3P2  CG324      0.4000  1     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG321  CG324  NG3P2  CG324      0.2500  2     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG321  CG324  NG3P2  CG324      0.6000  3     0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo
CG321  CG324  NG3P2  HGP2       0.1000  3     0.00 ! PIP, piperidine
HGA2   CG324  NG3P2  CG314      0.1000  3     0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha; PEI polymers, kevo
HGA2   CG324  NG3P2  CG324      0.1000  3     0.00 ! PIP, piperidine; PEI polymers, kevo
HGA2   CG324  NG3P2  HGP2       0.1000  3     0.00 ! PIP, piperidine
CG2O1  CG324  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG2O3  CG324  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG321  CG324  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG331  CG324  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
CG3C31 CG324  NG3P3  HGP2       0.1000  3     0.00 ! AMCP, aminomethyl cyclopropane; from PROT 0.715->0.10 METHYLAMMONIUM (KK); jhs
HGA2   CG324  NG3P3  HGP2       0.1000  3     0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK)
HGA3   CG331  CG331  HGA3       0.1550  3     0.00 ! PROT alkane update, adm jr., 3/2/92
HGA3   CG331  CG3C51 CG3C51     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA3   CG331  CG3C51 CG3C52     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA3   CG331  CG3C51 CG3RC1     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA3   CG331  CG3C51 OG3C51     0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA3   CG331  CG3C51 HGA1       0.1600  3     0.00 ! alkane, 4/98, yin and mackerell, tf2m viv
HGA3   CG331  CG3RC1 CG311      0.1500  3   180.00 ! CA, Cholic Acid, cacha, 02/08
HGA3   CG331  CG3RC1 CG321      0.1600  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA3   CG331  CG3RC1 CG3C51     0.1500  3   180.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA3   CG331  CG3RC1 CG3RC1     0.1500  3   180.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA3   CG331  NG2D1  CG2D1      0.1000  3     0.00 ! RETINOL SCH1, Schiff's base, deprotonated
HGA3   CG331  NG2D1  CG2N1      0.1100  3   180.00 ! MGU1, methylguanidine
HGA3   CG331  NG2D1  CG2O7      0.0300  3     0.00 ! MICY, methyl isocyanate, xxwy
HGA3   CG331  NG2R51 CG2R53     0.0000  3     0.00 ! NA 9-M-A
HGA3   CG331  NG2R51 CG2RC0     0.1900  3     0.00 ! NA 9-M-G
HGA3   CG331  NG2R61 CG2R62     0.0000  3     0.00 ! NA 1-M-C
HGA3   CG331  NG2R61 CG2R63     0.1900  3     0.00 ! NA 1-M-C
HGA3   CG331  NG2S0  CG2O1      0.0000  3     0.00 ! DMA, dimethylacetamide; from PROT, sp2-methyl, no torsion potential; xxwy & jhs
HGA3   CG331  NG2S0  CG331      0.4200  3     0.00 ! DMF, Dimethylformamide, xxwy
HGA3   CG331  NG2S1  CG2O1      0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
HGA3   CG331  NG2S1  CG2O6      0.0000  3     0.00 ! DMCB, diethyl carbamate, kevo
HGA3   CG331  NG2S1  HGP1       0.0000  3     0.00 ! PROT, sp2-methyl, no torsion potential
HGA3   CG331  NG2S3  PG1        0.1500  3     0.00 ! NABAKB phosphoramidates
HGA3   CG331  NG2S3  SG3O1      0.1500  3     0.00 ! NMSM, N-methyl-sulfamate; from HGA3 CG331 NG2S3 PG1; my
HGA3   CG331  NG2S3  HGP1       0.0100  3     0.00 ! NABAKB phosphoramidates
HGA3   CG331  NG301  CG2R61     0.4300  3     0.00 ! DMAN, N,N-dimethylaniline, kevo
HGA3   CG331  NG301  CG2R64     0.0000  3   180.00 ! TMC, from HGA3 CG331 NG311 CG2N1, yxu
HGA3   CG331  NG301  CG331      0.0000  3   180.00 ! TMC, from HGA3 CG331 NG311 CG2N1, yxu
HGA3   CG331  NG311  CG2N1      0.0000  3   180.00 ! MGU2, methylguanidine2 \ Taken together, these two params don't make much sense
HGA3   CG331  NG311  SG3O2      0.1000  3     0.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy
HGA3   CG331  NG311  HGP1       0.0500  3     0.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy
HGA3   CG331  NG311  HGPAM1     0.4200  3     0.00 ! MGU2, methylguanidine2 / Taken together, these two params don't make much sense
HGA3   CG331  OG301  CG2D1O     0.0650  3     0.00 ! MOET, Methoxyethene, xxwy
HGA3   CG331  OG301  CG2D2O     0.0650  3     0.00 ! MOET, Methoxyethene, xxwy
HGA3   CG331  OG301  CG2R61     0.0850  3     0.00 ! MEOB, Methoxybenzene, cacha
HGA3   CG331  OG301  CG301      0.2840  3     0.00 ! AMOL, alpha-methoxy-lactic acid, og
HGA3   CG331  OG301  CG311      0.2840  3     0.00 ! all34_ethers_1a og/gk (not affected by mistake)
HGA3   CG331  OG301  CG321      0.2840  3     0.00 ! diethylether, alex
HGA3   CG331  OG301  CG331      0.2840  3     0.00 ! diethylether, alex !from HCT2-CCT2-OCE-CG321  DME, viv
HGA3   CG331  OG301  CG3C51     0.2000  1   180.00 ! THF2, THF-2'OMe C2'-OM-CM-H, from Nucl. Acids, ed
HGA3   CG331  OG301  CG3C51     1.2000  2   180.00 ! THF2, THF-2'OMe C2'-OM-CM-H, from Nucl. Acids, ed
HGA3   CG331  OG302  CG2O2      0.0000  3     0.00 ! LIPID phosphate, new NA, 4/98, adm jr.
HGA3   CG331  OG302  CG2O6      0.0000  3     0.00 ! DMCB & DMCA, dimethyl carbamate & carbonate, kevo
HGA3   CG331  OG303  PG0        0.0000  3     0.00 ! NA dmp !Reorganization:MP_0 RE-OPTIMIZE!
HGA3   CG331  OG303  PG1        0.0000  3     0.00 ! NA dmp !Reorganization:MP_1
HGA3   CG331  OG303  PG2        0.0000  3     0.00 ! NA dmp !Reorganization:MP_2
HGA3   CG331  OG303  SG3O1      0.0000  3     0.00 ! LIPID methylsulfate
HGA3   CG331  OG303  SG3O2      0.0000  3     0.00 ! MMST, methyl methanesulfonate, xxwy
HGA3   CG331  OG311  HGP1       0.1800  3     0.00 ! og methanol
HGA3   CG331  SG301  SG301      0.1580  3     0.00 ! PROT expt. dimethyldisulfide,    3/26/92 (FL)
HGA3   CG331  SG311  CG2N2      0.36  3     0.00 ! MT2A , from HGA3 CG331 SG311 CG2O6  
HGA3   CG331  SG311  CG2O6      0.3600  3     0.00 ! DMTT, dimethyl trithiocarbonate, kevo
HGA3   CG331  SG311  CG2R64     0.1500  3   180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from HGA3 CG331 SG311 CG2O6; isg
HGA3   CG331  SG311  CG321      0.2800  3     0.00 ! PROT DTN 8/24/90
HGA3   CG331  SG311  HGP3       0.2000  3     0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92
HGA3   CG331  SG3O1  OG2P1      0.2300  3     0.00 ! MSNA, methyl sulfonate, xhe
HGA3   CG331  SG3O2  CG321      0.0850  3     0.00 ! MESN, methyl ethyl sulfone, xhe
HGA3   CG331  SG3O2  CG331      0.1150  3     0.00 ! DMSN, dimethyl sulfone, xhe
HGA3   CG331  SG3O2  NG311      0.1000  3     0.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy
HGA3   CG331  SG3O2  NG321      0.1900  3     0.00 ! MSAM, methanesulfonamide, xxwy
HGA3   CG331  SG3O2  OG2P1      0.1800  3     0.00 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe
HGA3   CG331  SG3O2  OG303      0.0000  3     0.00 ! MMST, methyl methanesulfonate, xxwy
HGA3   CG331  SG3O3  CG321      0.2000  3     0.00 ! MESO, methylethylsulfoxide; from DMSO, dimethylsulfoxide; mnoon
HGA3   CG331  SG3O3  CG331      0.2000  3     0.00 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
HGA3   CG331  SG3O3  OG2P1      0.2000  3     0.00 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
HGA3   CG334  NG2O1  OG2N1      0.0010  6     0.00 ! NIME, nitromethane, abar
HGA3   CG334  NG2P1  CG2D1      0.1500  3   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGA3   CG334  NG2P1  CG2DC1     0.1500  3   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGA3   CG334  NG2P1  CG2DC2     0.1500  3   180.00 ! RETINOL SCH2, Schiff's base, protonated
HGA3   CG334  NG2P1  CG2N1      0.0000  6   180.00 ! PROT methylguanidinium, adm jr., 3/26/92
HGA3   CG334  NG2P1  HGP2       0.0000  6   180.00 ! PROT methylguanidinium, adm jr., 3/26/92
HGP5   CG334  NG3P0  CG324      0.2600  3     0.00 ! LIPID tetramethylammonium
HGP5   CG334  NG3P0  CG334      0.2600  3     0.00 ! LIPID tetramethylammonium
HGP5   CG334  NG3P0  OG311      0.1000  3     0.00 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy
HGP5   CG334  NG3P0  OG312      0.3500  3     0.00 ! TMAO, xxwy & ejd
HGA3   CG334  NG3P1  CG324      0.1000  3     0.00 ! FLAVOP PIP1,2,3
HGA3   CG334  NG3P1  HGP2       0.9000  3     0.00 ! FLAVOP PIP1,2,3
HGA3   CG334  NG3P3  HGP2       0.0900  3     0.00 ! PROT fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
HGAAM0 CG3AM0 NG301  CG3AM0     0.3150  3     0.00 ! AMINE aliphatic amines
HGAAM1 CG3AM1 NG311  CG3AM1     0.0800  3     0.00 ! AMINE aliphatic amines
HGAAM1 CG3AM1 NG311  HGPAM1     0.4200  3     0.00 ! AMINE aliphatic amines
HGAAM2 CG3AM2 NG321  HGPAM2     0.1600  3     0.00 ! AMINE aliphatic amines
CG321  CG3C31 CG3C31 OG3C31     0.1100  6   180.00 ! 1BOX, 1-butene oxide; from OG3C31 CG3C31 CG3C31 HGA2 from 1EOX, 1-ethylene oxide; kevo
CG321  CG3C31 CG3C31 HGA2       0.2000  5   180.00 ! 1BOX, 1-butene oxide; from CG324 CG3C31 CG3C31 HGA2 from PROTMOD hf/cyclopropane; sc
CG324  CG3C31 CG3C31 CG3C31     0.1000  6     0.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs
CG324  CG3C31 CG3C31 HGA2       0.2000  5   180.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs
CG3C31 CG3C31 CG3C31 HGA1       0.1000  6     0.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs
CG3C31 CG3C31 CG3C31 HGA2       0.1000  6     0.00 ! PROTMOD hf/cyclopropane
OG3C31 CG3C31 CG3C31 HGA1       0.1100  6   180.00 ! 1BOX, 1-butene oxide; from OG3C31 CG3C31 CG3C31 HGA2 from 1EOX, 1-ethylene oxide; kevo
OG3C31 CG3C31 CG3C31 HGA2       0.1100  6   180.00 ! 1EOX, 1-ethylene oxide, kevo
HGA1   CG3C31 CG3C31 HGA2       0.2000  5   180.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs
HGA2   CG3C31 CG3C31 HGA2       0.2000  5   180.00 ! PROTMOD hf/cyclopropane
CG3RC1 CG3C31 CG3RC1 CG321      0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C31 CG3RC1 CG3C51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C31 CG3RC1 CG3C52     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C31 CG3RC1 NG2R51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C31 CG3RC1 NG2R61     0.7000  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C31 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 CG321      0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 CG3C51     0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 CG3C52     0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 NG2R51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 NG2R61     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C31 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3C31 OG3C31 CG3C31     0.6400  5     0.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo
CG321  CG3C31 OG3C31 CG3C31     0.8100  6   180.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo
HGA1   CG3C31 OG3C31 CG3C31     0.6400  5     0.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo
HGA1   CG3C31 OG3C31 CG3C31     0.8100  6   180.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo
HGA2   CG3C31 OG3C31 CG3C31     0.6400  5     0.00 ! 1EOX, 1-ethylene oxide, kevo
HGA2   CG3C31 OG3C31 CG3C31     0.8100  6   180.00 ! 1EOX, 1-ethylene oxide, kevo
CG2R53 CG3C41 CG3C41 NG2R43     3.0000  3     0.00 ! AZDO, 2-azetidinone, kevo
CG2R53 CG3C41 CG3C41 HGA2       0.5700  3     0.00 ! AZDO, 2-azetidinone; lsk & kevo
CG3C41 CG3C41 CG3C41 CG3C41     1.4300  3     0.00 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk
CG3C41 CG3C41 CG3C41 HGA2       0.5700  3     0.00 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk
NG2R43 CG3C41 CG3C41 HGA2       0.5700  3     0.00 ! AZDO, 2-azetidinone; lsk & kevo
HGA2   CG3C41 CG3C41 HGA2       0.0000  3     0.00 ! CBU, cyclobutane, kevo
CG3C41 CG3C41 NG2R43 CG2R53     3.0000  3     0.00 ! AZDO, 2-azetidinone, kevo
CG3C41 CG3C41 NG2R43 HGP1       0.2000  3   180.00 ! AZDO, 2-azetidinone, kevo
HGA2   CG3C41 NG2R43 CG2R53     0.5700  3     0.00 ! AZDO, 2-azetidinone; lsk & kevo
HGA2   CG3C41 NG2R43 HGP1       0.0000  3     0.00 ! AZDO, 2-azetidinone, lsk & kevo
CG321  CG3C51 CG3C51 CG3C51     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG321  CG3C51 CG3C51 CG3C52     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG321  CG3C51 CG3C51 NG2S3      0.5000  2   180.00 ! NABAKB phosphoramidates
CG321  CG3C51 CG3C51 NG321      0.3000  3   180.00 ! amines
CG321  CG3C51 CG3C51 OG303      0.8000  3   180.00 ! NA, sugar
CG321  CG3C51 CG3C51 OG303      0.2000  4     0.00 ! NA, sugar
CG321  CG3C51 CG3C51 OG311      0.1400  3     0.00 ! PROT, hydroxyl wild card
CG321  CG3C51 CG3C51 HGA1       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG331  CG3C51 CG3C51 CG3C51     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG331  CG3C51 CG3C51 CG3C52     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG331  CG3C51 CG3C51 OG303      0.8000  3   180.00 ! NA, sugar
CG331  CG3C51 CG3C51 OG311      0.1400  3     0.00 ! PROT, hydroxyl wild card
CG331  CG3C51 CG3C51 HGA1       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C51 CG3C51 CG3C51 CG3C51     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C51 CG3C51 CG3C51 CG3C52     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C51 CG3C51 CG3C51 CG3C53     0.4000  6     0.00 ! NA bkb
CG3C51 CG3C51 CG3C51 NG2R51     0.0000  3     0.00 ! NA, glycosyl linkage
CG3C51 CG3C51 CG3C51 NG2R61     0.0000  3     0.00 ! NA, glycosyl linkage
CG3C51 CG3C51 CG3C51 NG301      0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
CG3C51 CG3C51 CG3C51 OG303      2.0000  3   180.00 ! NA, sugar
CG3C51 CG3C51 CG3C51 OG303      0.4000  5     0.00 ! NA, sugar
CG3C51 CG3C51 CG3C51 OG303      0.8000  6     0.00 ! NA, sugar
CG3C51 CG3C51 CG3C51 OG311      0.2000  3     0.00 ! par22, X   CT1 CT2 X; erh 3/08
CG3C51 CG3C51 CG3C51 OG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C51 CG3C51 FGA1       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG3C51 CG3C51 HGA1       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C51 CG3C51 CG3C51 HGA6       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C52 CG3C51 CG3C51 CG3C52     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C52 CG3C51 CG3C51 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3C51 NG2R51     0.0000  3     0.00 ! NA, glycosyl linkage
CG3C52 CG3C51 CG3C51 OG303      0.8000  3   180.00 ! NA, sugar
CG3C52 CG3C51 CG3C51 OG303      0.2000  4     0.00 ! NA, sugar
CG3C52 CG3C51 CG3C51 OG311      0.2000  3     0.00 ! par22, X   CT1 CT2 X; erh 3/08
CG3C52 CG3C51 CG3C51 OG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
CG3C52 CG3C51 CG3C51 FGA1       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG3C52 CG3C51 CG3C51 HGA1       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C52 CG3C51 CG3C51 HGA6       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C53 CG3C51 CG3C51 OG311      0.1400  3     0.00 ! PROT, hydroxyl wild card
CG3C53 CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NA, sugar
CG3RC1 CG3C51 CG3C51 OG311      0.6000  1     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 CG3C51 OG311      0.7000  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 CG3C51 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugar
NG2R51 CG3C51 CG3C51 OG303      0.0000  3     0.00 ! NA nadp/nadph
NG2R51 CG3C51 CG3C51 OG311      0.0000  3     0.00 ! NA Guanine and uracil
NG2R51 CG3C51 CG3C51 HGA1       0.0000  3     0.00 ! NA, glycosyl linkage
NG2R61 CG3C51 CG3C51 OG311      0.0000  3     0.00 ! NA Adenine and cytosine
NG2R61 CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NA nadp/nadph
NG2S3  CG3C51 CG3C51 OG3C51     0.2000  3     0.00 ! NABAKB tphc phosphoramidates
NG2S3  CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NABAKB tphc phosphoramidates
NG301  CG3C51 CG3C51 OG311      0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to "Adenine and cytosine" from par_all27_na.prm
NG301  CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
NG321  CG3C51 CG3C51 OG3C51     0.2000  3     0.00 ! NABAKB tphc phosphoramidates
NG321  CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NABAKB tphc phosphoramidates
OG303  CG3C51 CG3C51 OG311      0.0000  3     0.00 ! NA bkb
OG303  CG3C51 CG3C51 OG3C51     0.2000  3     0.00 ! NA bkb
OG303  CG3C51 CG3C51 OG3C51     0.6000  4   180.00 ! NA bkb
OG303  CG3C51 CG3C51 OG3C51     0.3000  5     0.00 ! NA bkb
OG303  CG3C51 CG3C51 OG3C51     0.5000  6     0.00 ! NA bkb
OG303  CG3C51 CG3C51 FGA1       0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
OG303  CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NA, sugar
OG303  CG3C51 CG3C51 HGA6       0.1950  3     0.00 ! NA, sugar
OG311  CG3C51 CG3C51 OG311      0.0000  3     0.00 ! NA bkb
OG311  CG3C51 CG3C51 OG3C51     0.2000  3     0.00 ! NA, sugar
OG311  CG3C51 CG3C51 OG3C51     0.6000  4   180.00 ! NA, sugar
OG311  CG3C51 CG3C51 OG3C51     0.3000  5     0.00 ! NA, sugar
OG311  CG3C51 CG3C51 OG3C51     0.5000  6     0.00 ! NA, sugar
OG311  CG3C51 CG3C51 HGA1       0.1950  3     0.00 ! NA, sugar
OG3C51 CG3C51 CG3C51 HGA1       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf viv
FGA1   CG3C51 CG3C51 HGA1       0.1850  3     0.00 ! FLUROALK fluoro_alkanes
HGA1   CG3C51 CG3C51 HGA1       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
HGA1   CG3C51 CG3C51 HGA6       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG2O1  CG3C51 CG3C52 CG3C52     0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C51 CG3C52 HGA2       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 CG3C52 CG3C52     0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 CG3C52 HGA2       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG3C51 CG3C52 CG3C52     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG311  CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG321  CG3C51 CG3C52 CG3C52     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG321  CG3C51 CG3C52 NG3C51     0.0000  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG321  CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG331  CG3C51 CG3C52 CG3C52     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG331  CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C51 CG3C51 CG3C52 CG3C51     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C51 CG3C51 CG3C52 CG3C52     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C51 CG3C51 CG3C52 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C51 CG3C52 OG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C52 CG3C51 CG3C52 CG3C52     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C52 CG3C51 CG3C52 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3C52 NG3C51     0.6900  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG3C52 CG3C51 CG3C52 OG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
CG3C52 CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3RC1 CG3C51 CG3C52 CG3C52     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 CG3C52 OG3C51     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy
CG3RC1 CG3C51 CG3C52 HGA2       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R51 CG3C51 CG3C52 CG3C51     0.0000  3     0.00 ! NA, glycosyl linkage
NG2R51 CG3C51 CG3C52 CG3C52     0.0000  3     0.00 ! NA, glycosyl linkage
NG2R51 CG3C51 CG3C52 HGA2       0.0000  3     0.00 ! NA, glycosyl linkage
NG2R61 CG3C51 CG3C52 CG3C51     0.0000  3     0.00 ! NA, glycosyl linkage
NG2R61 CG3C51 CG3C52 CG3C52     0.0000  3     0.00 ! NA, glycosyl linkage
NG2R61 CG3C51 CG3C52 HGA2       0.0000  3     0.00 ! NA, glycosyl linkage
NG2S0  CG3C51 CG3C52 CG3C52     0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S0  CG3C51 CG3C52 HGA2       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG2S3  CG3C51 CG3C52 CG3C51     1.3500  1   180.00 ! NABAKB phosphoramidates
NG2S3  CG3C51 CG3C52 CG3C51     1.0000  2     0.00 ! NABAKB phosphoramidates
NG2S3  CG3C51 CG3C52 CG3C51     0.2000  3   180.00 ! NABAKB phosphoramidates
NG2S3  CG3C51 CG3C52 CG3C52     1.3500  1   180.00 ! NABAKB phosphoramidates
NG2S3  CG3C51 CG3C52 CG3C52     1.0000  2     0.00 ! NABAKB phosphoramidates
NG2S3  CG3C51 CG3C52 CG3C52     0.2000  3   180.00 ! NABAKB phosphoramidates
NG2S3  CG3C51 CG3C52 OG3C51     0.2000  3     0.00 ! NABAKB tphc phosphoramidates
NG2S3  CG3C51 CG3C52 HGA2       0.1950  3     0.00 ! NABAKB tphc phosphoramidates
NG321  CG3C51 CG3C52 CG3C51     0.3000  3   180.00 ! amines
NG321  CG3C51 CG3C52 HGA2       0.1500  3   180.00 ! amines
OG301  CG3C51 CG3C52 CG3C52     2.0000  3   180.00 ! THF2, THF-2'OMe from NA, sugar, ed Kenno: was 1.0 - reset to 2.0
OG301  CG3C51 CG3C52 CG3C52     0.4000  5     0.00 ! THF2, THF-2'OMe from NA, sugar, ed
OG301  CG3C51 CG3C52 CG3C52     0.8000  6     0.00 ! THF2, THF-2'OMe from NA, sugar, ed
OG301  CG3C51 CG3C52 OG3C51     0.2000  3     0.00 ! THF2, THF-2'OMe, standard parameter, ed
OG301  CG3C51 CG3C52 HGA2       0.1950  3   180.00 ! THF2, THF-2'OMe from NA, sugar, ed. Kenno: was 1.395 - problematic when substituting away hydrogens.
OG303  CG3C51 CG3C52 CG3C51     2.0000  3   180.00 ! NA, sugar
OG303  CG3C51 CG3C52 CG3C51     0.4000  5     0.00 ! NA, sugar
OG303  CG3C51 CG3C52 CG3C51     0.8000  6     0.00 ! NA, sugar
OG303  CG3C51 CG3C52 CG3C52     0.5000  1   180.00 ! NA
OG303  CG3C51 CG3C52 CG3C52     0.7000  2     0.00 ! NA
OG303  CG3C51 CG3C52 CG3C52     0.4000  3     0.00 ! NA
OG303  CG3C51 CG3C52 CG3C52     0.4000  5     0.00 ! NA
OG303  CG3C51 CG3C52 CG3RC1     1.9000  2     0.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3C52 OG3C51     0.2000  3     0.00 ! NA, sugar
OG303  CG3C51 CG3C52 OG3C51     0.6000  4   180.00 ! NA, sugar
OG303  CG3C51 CG3C52 OG3C51     0.3000  5     0.00 ! NA, sugar
OG303  CG3C51 CG3C52 OG3C51     0.5000  6     0.00 ! NA, sugar
OG303  CG3C51 CG3C52 HGA2       0.1950  3     0.00 ! NA, sugar
OG311  CG3C51 CG3C52 CG3C51     2.0000  3   180.00 ! NA, sugar
OG311  CG3C51 CG3C52 CG3C51     0.4000  5     0.00 ! NA, sugar
OG311  CG3C51 CG3C52 CG3C51     0.8000  6     0.00 ! NA, sugar
OG311  CG3C51 CG3C52 CG3C52     0.5000  1   180.00 ! NA elevates energy at 0 (c3'endo), adm
OG311  CG3C51 CG3C52 CG3C52     0.7000  2     0.00 ! NA elevates energy at 0 (c3'endo), adm
OG311  CG3C51 CG3C52 CG3C52     0.4000  3     0.00 ! NA abasic nucleoside
OG311  CG3C51 CG3C52 CG3C52     0.4000  5     0.00 ! NA abasic nucleoside
OG311  CG3C51 CG3C52 CG3RC1     1.9000  2     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3C52 OG3C51     0.2000  3     0.00 ! NA, sugar
OG311  CG3C51 CG3C52 OG3C51     0.6000  4   180.00 ! NA, sugar
OG311  CG3C51 CG3C52 OG3C51     0.3000  5     0.00 ! NA, sugar
OG311  CG3C51 CG3C52 OG3C51     0.5000  6     0.00 ! NA, sugar
OG311  CG3C51 CG3C52 HGA2       0.1950  3   180.00 ! NA, sugar
OG3C51 CG3C51 CG3C52 CG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
OG3C51 CG3C51 CG3C52 CG3C52     0.0000  3     0.00 ! THF, 05/30/06, viv
OG3C51 CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf viv
FGA1   CG3C51 CG3C52 OG3C51     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
FGA1   CG3C51 CG3C52 HGA2       0.1850  3     0.00 ! FLUROALK fluoro_alkanes
HGA1   CG3C51 CG3C52 CG3C51     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
HGA1   CG3C51 CG3C52 CG3C52     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
HGA1   CG3C51 CG3C52 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA1   CG3C51 CG3C52 NG3C51     0.0000  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
HGA1   CG3C51 CG3C52 OG3C51     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf viv
HGA1   CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
HGA6   CG3C51 CG3C52 OG3C51     0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf viv
HGA6   CG3C51 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C51 CG3C51 CG3C53 NG2R61     0.0000  3     0.00 ! NA, glycosyl linkage
CG3C51 CG3C51 CG3C53 OG3C51     0.6000  6     0.00 ! NA, sugar
CG3C51 CG3C51 CG3C53 HGA1       0.1950  3     0.00 ! NA, sugar
OG311  CG3C51 CG3C53 NG2R61     0.0000  3     0.00 ! NA Adenine and cytosine
OG311  CG3C51 CG3C53 OG3C51     0.2000  3     0.00 ! NA, sugar
OG311  CG3C51 CG3C53 OG3C51     0.6000  4   180.00 ! NA, sugar
OG311  CG3C51 CG3C53 OG3C51     0.3000  5     0.00 ! NA, sugar
OG311  CG3C51 CG3C53 OG3C51     0.5000  6     0.00 ! NA, sugar
OG311  CG3C51 CG3C53 HGA1       0.1950  3     0.00 ! NA, sugar
HGA1   CG3C51 CG3C53 NG2R61     0.1950  3     0.00 ! NA nadp/nadph
HGA1   CG3C51 CG3C53 OG3C51     0.1950  3     0.00 ! NA, sugar
HGA1   CG3C51 CG3C53 HGA1       0.1950  3     0.00 ! NA, sugar
CG311  CG3C51 CG3RC1 CG311      0.1580  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG311  CG3C51 CG3RC1 CG321      0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG311  CG3C51 CG3RC1 CG331      0.1580  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG311  CG3C51 CG3RC1 CG3RC1     0.1580  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG3C51 CG3RC1 CG3C31     2.2000  2   180.00 ! CARBOCY carbocyclic sugars
CG321  CG3C51 CG3RC1 CG3C31     4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3C51 CG3RC1 CG3C31     0.5500  6   180.00 ! CARBOCY carbocyclic sugars
CG321  CG3C51 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG331  CG3C51 CG3RC1 CG321      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG3C51 CG3RC1 CG331      0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG331  CG3C51 CG3RC1 CG3RC1     0.2000  3     0.00 ! PROT alkane update, adm jr., 3/2/92
CG3C51 CG3C51 CG3RC1 CG3C31     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C51 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG311      0.0500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG3C52 CG3C51 CG3RC1 CG321      2.2000  2   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG321      4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG321      0.5500  6   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG331      0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG3C52 CG3C51 CG3RC1 CG3C31     2.2000  2   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG3C31     4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG3C31     0.5500  6   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 CG3C52     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy
CG3C52 CG3C51 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R51 CG3C51 CG3RC1 CG3C31     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R51 CG3C51 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R51 CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R61 CG3C51 CG3RC1 CG3C31     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R61 CG3C51 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R61 CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3RC1 CG3C31     0.4500  2     0.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3RC1 CG3C31     0.8000  3   180.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3RC1 CG3C31     0.2000  4     0.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3RC1 CG3RC1     0.4500  2     0.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3RC1 CG3RC1     0.9000  6     0.00 ! CARBOCY carbocyclic sugars
OG303  CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG321      0.4500  2     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG321      0.8000  3   180.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG321      0.2000  4     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG3C31     0.4500  2     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG3C31     0.8000  3   180.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG3C31     0.2000  4     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 CG3C52     0.4500  2     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy
OG311  CG3C51 CG3RC1 CG3RC1     0.4500  2     0.00 ! CARBOCY carbocyclic sugars
OG311  CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy
HGA1   CG3C51 CG3RC1 CG311      0.0500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
HGA1   CG3C51 CG3RC1 CG321      0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA1   CG3C51 CG3RC1 CG331      0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA1   CG3C51 CG3RC1 CG3C31     0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA1   CG3C51 CG3RC1 CG3C52     0.1500  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy
HGA1   CG3C51 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA1   CG3C51 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C51 NG2R51 CG2R51     0.2000  4     0.00 ! NA, glycosyl linkage
CG3C51 CG3C51 NG2R51 CG2R53     0.0000  3   180.00 ! NA, glycosyl linkage
CG3C51 CG3C51 NG2R51 CG2RC0     0.0000  3     0.00 ! NA, glycosyl linkage
CG3C52 CG3C51 NG2R51 CG2R51     0.2000  4     0.00 ! NA, glycosyl linkage
CG3C52 CG3C51 NG2R51 CG2R53     0.0000  3   180.00 ! NA, glycosyl linkage
CG3C52 CG3C51 NG2R51 CG2RC0     0.0000  3     0.00 ! NA, glycosyl linkage
CG3RC1 CG3C51 NG2R51 CG2R53     0.5000  1   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 NG2R51 CG2RC0     1.1000  1   180.00 ! CARBOCY carbocyclic sugars
OG3C51 CG3C51 NG2R51 CG2R51     0.6000  1   180.00 ! NA, glycosyl linkage 0.5 2 -70 removed by kevo
OG3C51 CG3C51 NG2R51 CG2R51     0.2000  3     0.00 ! NA, glycosyl linkage 0.5 2 -70 removed by kevo
OG3C51 CG3C51 NG2R51 CG2R53     1.1000  1     0.00 ! NA, glycosyl linkage
OG3C51 CG3C51 NG2R51 CG2RC0     1.1000  1   180.00 ! NA, glycosyl linkage
OG3C51 CG3C51 NG2R51 CG2RC0     0.2000  3     0.00 ! NA, glycosyl linkage
HGA1   CG3C51 NG2R51 CG2R51     0.2500  2   180.00 ! NA, glycosyl linkage 0.25 2 180 to compensate for removal of OG3C51 CG3C51 NG2R51 CG2R51 0.5 2 -70
HGA1   CG3C51 NG2R51 CG2R53     0.2500  2   180.00 ! NA, glycosyl linkage 0.25 2 180 to compensate for removal of OG3C51 CG3C51 NG2R51 CG2R51 0.5 2 -70
HGA1   CG3C51 NG2R51 CG2R53     0.1950  3     0.00 ! NA, glycosyl linkage
HGA1   CG3C51 NG2R51 CG2RC0     0.2500  2   180.00 ! NA, glycosyl linkage 0.25 2 180 to compensate for removal of OG3C51 CG3C51 NG2R51 CG2R51 0.5 2 -70
CG3C51 CG3C51 NG2R61 CG2R62     0.0000  3   180.00 ! NA, glycosyl linkage
CG3C51 CG3C51 NG2R61 CG2R63     1.0000  3     0.00 ! NA, glycosyl linkage
CG3C52 CG3C51 NG2R61 CG2R62     0.0000  3   180.00 ! NA, glycosyl linkage
CG3C52 CG3C51 NG2R61 CG2R63     1.0000  3     0.00 ! NA, glycosyl linkage
CG3RC1 CG3C51 NG2R61 CG2R62     0.4000  4     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 NG2R61 CG2R63     1.0000  3     0.00 ! CARBOCY carbocyclic sugars
OG3C51 CG3C51 NG2R61 CG2R62     1.0000  1     0.00 ! NA, glycosyl linkage
OG3C51 CG3C51 NG2R61 CG2R63     0.0000  3     0.00 ! NA, glycosyl linkage
HGA1   CG3C51 NG2R61 CG2R62     0.1950  3     0.00 ! NA, glycosyl linkage
HGA1   CG3C51 NG2R61 CG2R63     0.1950  3     0.00 ! NA, glycosyl linkage
CG2O1  CG3C51 NG2S0  CG2O1      0.8000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C51 NG2S0  CG3C52     0.1000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 NG2S0  CG2O1      0.8000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C51 NG2S0  CG3C52     0.1000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C51 NG2S0  CG2O1      0.8000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C51 NG2S0  CG3C52     0.1000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA1   CG3C51 NG2S0  CG2O1      0.8000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA1   CG3C51 NG2S0  CG3C52     0.1000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG3C51 NG2S3  PG1        1.5000  1   180.00 ! Questionable THNP parameters ignored
CG3C51 CG3C51 NG2S3  PG1        0.6500  2   180.00 ! Questionable THNP parameters ignored
CG3C51 CG3C51 NG2S3  PG1        1.0000  3     0.00 ! Questionable THNP parameters ignored
CG3C51 CG3C51 NG2S3  HGP1       0.3000  1     0.00 ! NABAKB TPHC phosphoramidates
CG3C52 CG3C51 NG2S3  PG1        1.5000  1   180.00 ! Questionable TPHC parameters ignored
CG3C52 CG3C51 NG2S3  PG1        0.6500  2   180.00 ! Questionable TPHC parameters ignored
CG3C52 CG3C51 NG2S3  PG1        1.0000  3     0.00 ! Questionable TPHC parameters ignored
CG3C52 CG3C51 NG2S3  HGP1       0.3000  1     0.00 ! NABAKB TPHC phosphoramidates
HGA1   CG3C51 NG2S3  PG1        0.1500  3     0.00 ! NABAKB TPHC phosphoramidates
HGA1   CG3C51 NG2S3  HGP1       0.0100  3     0.00 ! NABAKB TPHC phosphoramidates
CG3C51 CG3C51 NG301  CG2D1O     0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
CG3C51 CG3C51 NG301  CG2D2O     0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
OG3C51 CG3C51 NG301  CG2D1O     0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to "for NADPH" from par_all27_na.prm
OG3C51 CG3C51 NG301  CG2D2O     0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to "for NADPH" from par_all27_na.prm
HGA1   CG3C51 NG301  CG2D1O     0.1950  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
HGA1   CG3C51 NG301  CG2D2O     0.1950  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
CG3C51 CG3C51 NG321  HGPAM2     0.3000  3   180.00 ! amines
CG3C52 CG3C51 NG321  HGPAM2     0.3000  3   180.00 ! amines
HGA1   CG3C51 NG321  HGPAM2     0.0100  3     0.00 ! amines
CG3C52 CG3C51 OG301  CG331      0.1000  1   180.00 ! THF2, THF-2'OMe c-C2'-OM-cm, from Nucl. Acids, ed
CG3C52 CG3C51 OG301  CG331      1.6500  2   180.00 ! THF2, THF-2'OMe c-C2'-OM-cm, from Nucl. Acids, ed
CG3C52 CG3C51 OG301  CG331      0.4500  3     0.00 ! THF2, THF-2'OMe c-C2'-OM-cm, from Nucl. Acids, ed
HGA1   CG3C51 OG301  CG331      0.6000  1     0.00 ! THF2, THF-2'OMe h-C2'-OM-cm, from Nucl. Acids, ed
HGA1   CG3C51 OG301  CG331      1.8000  2   180.00 ! THF2, THF-2'OMe h-C2'-OM-cm, from Nucl. Acids, ed
HGA1   CG3C51 OG301  CG331      0.4800  3     0.00 ! THF2, THF-2'OMe h-C2'-OM-cm, from Nucl. Acids, ed
CG3C51 CG3C51 OG303  PG1        2.5000  1   180.00 ! reverted to NA, sugar by kevo
CG3C51 CG3C51 OG303  PG2        2.5000  1   180.00 ! reverted to NA, sugar by kevo
CG3C52 CG3C51 OG303  PG1        2.5000  1   180.00 ! NA, sugar ! verified by kevo
CG3C52 CG3C51 OG303  PG2        2.5000  1   180.00 ! NA, sugar ! verified by kevo
CG3RC1 CG3C51 OG303  PG1        2.4000  1   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 OG303  PG1        0.4000  2   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 OG303  PG1        1.5000  3   180.00 ! CARBOCY carbocyclic sugars ! phase adjusted for CGenFF by kevo
HGA1   CG3C51 OG303  PG1        0.0000  3     0.00 ! NA, sugar ! verified by kevo
HGA1   CG3C51 OG303  PG2        0.0000  3     0.00 ! NA, sugar ! verified by kevo
CG3C51 CG3C51 OG311  HGP1       0.2900  1     0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1
CG3C51 CG3C51 OG311  HGP1       0.6200  2     0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1
CG3C51 CG3C51 OG311  HGP1       0.0500  3     0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1
CG3C52 CG3C51 OG311  HGP1       0.2900  1     0.00 ! Team sugar, CC3251 CC3152 OC311 HCP1
CG3C52 CG3C51 OG311  HGP1       0.6200  2     0.00 ! Team sugar, CC3251 CC3152 OC311 HCP1
CG3C52 CG3C51 OG311  HGP1       0.0500  3     0.00 ! Team sugar, CC3251 CC3152 OC311 HCP1
CG3C53 CG3C51 OG311  HGP1       0.2900  1     0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1
CG3C53 CG3C51 OG311  HGP1       0.6200  2     0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1
CG3C53 CG3C51 OG311  HGP1       0.0500  3     0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1
CG3RC1 CG3C51 OG311  HGP1       1.5000  1     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 OG311  HGP1       0.3000  2   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C51 OG311  HGP1       0.3200  3     0.00 ! CARBOCY carbocyclic sugars; Kenno: empirically corrected for HGA1 CG3C51 OG311 HGP1 from Team sugar ==> re-evaluate.
HGA1   CG3C51 OG311  HGP1       0.1800  3     0.00 ! Team sugar, HCP1 OC311 CC3151 HCA1
CG321  CG3C51 OG3C51 CG3C51     0.3000  3     0.00 ! THF, 05/30/06, viv
CG321  CG3C51 OG3C51 CG3C52     0.3000  3     0.00 ! THF, 05/30/06, viv
CG321  CG3C51 OG3C51 CG3C53     0.8000  3     0.00 ! NA, sugar
CG331  CG3C51 OG3C51 CG3C51     0.3000  3     0.00 ! THF, 05/30/06, viv
CG331  CG3C51 OG3C51 CG3C52     0.3000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C51 OG3C51 CG3C51     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C51 OG3C51 CG3C52     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C51 OG3C51 CG3C53     0.0000  6     0.00 ! NA, sugar
CG3C52 CG3C51 OG3C51 CG3C51     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C52 CG3C51 OG3C51 CG3C52     0.5000  3     0.00 ! THF, 05/30/06, viv
NG2R51 CG3C51 OG3C51 CG3C51     0.0000  3     0.00 ! NA, sugar
NG2R51 CG3C51 OG3C51 CG3C52     0.0000  3     0.00 ! NA, glycosyl linkage
NG2R61 CG3C51 OG3C51 CG3C51     0.0000  3     0.00 ! NA, glycosyl linkage
NG2R61 CG3C51 OG3C51 CG3C52     0.0000  3     0.00 ! NA, glycosyl linkage
NG301  CG3C51 OG3C51 CG3C51     0.0000  3     0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm
HGA1   CG3C51 OG3C51 CG3C51     0.3000  3     0.00 ! THF, 05/30/06, viv
HGA1   CG3C51 OG3C51 CG3C52     0.3000  3     0.00 ! THF, 05/30/06, viv
HGA1   CG3C51 OG3C51 CG3C53     0.1950  3     0.00 ! NA, sugar
CG2R51 CG3C52 CG3C52 CG3C52     3.7000  3   180.00 ! CYPE, cyclopentene, abar & rima
CG2R51 CG3C52 CG3C52 CG3C52     2.2500  4     0.00 ! CYPE, cyclopentene, abar & rima
CG2R51 CG3C52 CG3C52 CG3C52     0.2300  6   180.00 ! CYPE, cyclopentene, abar & rima
CG2R51 CG3C52 CG3C52 NG3C51     1.7000  3     0.00 ! 2PRL, 2-pyrroline, kevo
CG2R51 CG3C52 CG3C52 OG3C51     0.2500  3   180.00 ! 2DHF, 2,3-dihydrofuran, kevo
CG2R51 CG3C52 CG3C52 HGA2       0.1400  3     0.00 ! 2PRL, 2-pyrroline, kevo
CG2R52 CG3C52 CG3C52 NG3C51     0.0000  3     0.00 ! 0 2PRZ, 2-pyrazoline, kevo
CG2R52 CG3C52 CG3C52 HGA2       1.0000  3     0.00 ! 2PRZ, 2-pyrazoline, kevo
CG2R53 CG3C52 CG3C52 CG3C52     0.3400  3   180.00 ! 2PDO, 2-pyrrolidinone, kevo
CG2R53 CG3C52 CG3C52 HGA2       0.0000  3     0.00 ! 2PDO, 2-pyrrolidinone, kevo
CG2RC0 CG3C52 CG3C52 NG3C51     2.4800  3     0.00 ! INDI, indoline, kevo
CG2RC0 CG3C52 CG3C52 HGA2       0.0000  3     0.00 ! INDI, indoline, kevo
CG3C51 CG3C52 CG3C52 CG3C51     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C51 CG3C52 CG3C52 CG3C52     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C51 CG3C52 CG3C52 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C52 CG3C52 NG3C51     0.6900  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG3C51 CG3C52 CG3C52 OG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C52 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C52 CG3C52 CG3C52 CG3C52     0.4100  3   180.00 ! cpen, cyclopentane, viv 10/4/05
CG3C52 CG3C52 CG3C52 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3C52 NG2R53     2.1300  3     0.00 ! 2PDO, 2-pyrrolidinone, kevo
CG3C52 CG3C52 CG3C52 NG2S0      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3C52 NG3C51     0.6900  3     0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo
CG3C52 CG3C52 CG3C52 OG3C51     0.0000  3     0.00 ! THF, 05/30/06, viv
CG3C52 CG3C52 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C53 CG3C52 CG3C52 CG3C54     0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C53 CG3C52 CG3C52 HGA2       0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C54 CG3C52 CG3C52 CG3C54     0.3700  3   180.00 ! 0.8 3 180 ! 0.15 3 0 PRLP, pyrrolidine.H+, kevo
CG3C54 CG3C52 CG3C52 CG3C54     0.0300  6   180.00 ! 0.31 6 0  ! 0.10 6 0 PRLP, pyrrolidine.H+, kevo
CG3C54 CG3C52 CG3C52 NG3C51     0.0400  3     0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo
CG3C54 CG3C52 CG3C52 HGA2       0.1600  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3RC1 CG3C52 CG3C52 CG3RC1     0.2100  3   180.00 ! NORB, Norbornane, kevo
CG3RC1 CG3C52 CG3C52 OG3C51     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy
CG3RC1 CG3C52 CG3C52 HGA2       0.1950  3     0.00 ! LIPID alkanes
NG2R50 CG3C52 CG3C52 NG3C51     1.0000  3     0.00 ! 0 2IMI, 2-imidazoline ! 1a,1,NCCN+, kevo
NG2R50 CG3C52 CG3C52 HGA2       0.3000  3     0.00 ! 2IMI, 2-imidazoline, kevo
NG2R53 CG3C52 CG3C52 HGA2       0.0000  3   180.00 ! 2PDO, 2-pyrrolidinone, kevo
NG2S0  CG3C52 CG3C52 HGA2       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG3C51 CG3C52 CG3C52 HGA2       0.0000  3     0.00 ! 2PRL, 2-pyrroline; 2IMI, 2-imidazoline, kevo
OG3C51 CG3C52 CG3C52 OG3C51     0.2600  3      0.0 ! DIOL, 1,3-Dioxolane fit_dihedral, erh
OG3C51 CG3C52 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf viv
HGA2   CG3C52 CG3C52 HGA2       0.1900  3     0.00 ! alkane, 4/98, yin and mackerell, thf, viv
CG3C52 CG3C52 CG3C53 CG2O1      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3C53 CG2O3      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3C53 NG3P2      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3C53 HGA1       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 CG3C53 CG2O1      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 CG3C53 CG2O3      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 CG3C53 NG3P2      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 CG3C53 HGA1       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2R51 CG3C52 CG3C54 NG3P2      0.6000  3   180.00 ! 0.5 0.4 2PRP, 2-pyrroline.H+, kevo
CG2R51 CG3C52 CG3C54 HGA2       0.1400  3     0.00 ! 2PRL, 2-pyrroline, kevo
CG3C52 CG3C52 CG3C54 NG3P2      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 CG3C54 HGA2       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG3C51 CG3C52 CG3C54 NG3P2      0.4900  3     0.00 ! IMDP, imidazolidine fit_dihedral, erh
NG3C51 CG3C52 CG3C54 HGA2       0.3700  3   180.00 ! IMDP, imidazolidine fit_dihedral, erh
HGA2   CG3C52 CG3C54 NG3P2      0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 CG3C54 HGA2       0.1400  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG3C52 CG3RC1 CG3C31     4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C52 CG3RC1 CG3RC1     1.7500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3C52 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 CG311      0.1000  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG3C52 CG3C52 CG3RC1 CG311      0.5000  4     0.00 ! CA, Cholic Acid, cacha, 02/08
CG3C52 CG3C52 CG3RC1 CG321      0.2000  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG3C52 CG3C52 CG3RC1 CG3C31     2.2000  2   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 CG3C31     4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 CG3C31     0.5500  6   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 CG3C51     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from NORB; xxwy
CG3C52 CG3C52 CG3RC1 CG3C52     0.0000  3     0.00 ! NORB, Norbornane, kevo
CG3C52 CG3C52 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 NG2R51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 NG2R61     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3C52 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3C52 CG3RC1 CG3C52     0.0000  3     0.00 ! NORB, Norbornane, kevo
CG3RC1 CG3C52 CG3RC1 HGA1       0.0000  3     0.00 ! NORB, Norbornane, kevo
HGA2   CG3C52 CG3RC1 CG311      0.1950  3     0.00 ! CA, Cholic Acid, cacha, 02/08
HGA2   CG3C52 CG3RC1 CG321      0.1950  1     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
HGA2   CG3C52 CG3RC1 CG3C31     0.1950  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C52 CG3RC1 CG3C51     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from NORB; xxwy
HGA2   CG3C52 CG3RC1 CG3C52     0.0000  3     0.00 ! NORB, Norbornane, kevo
HGA2   CG3C52 CG3RC1 CG3RC1     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C52 CG3RC1 NG2R51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C52 CG3RC1 NG2R61     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
HGA2   CG3C52 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG2R51 CG3C52 NG2R50 CG2R52     2.0000  2   180.00 ! 2HPR, 2H-pyrrole !???, kevo
CG3C52 CG3C52 NG2R50 CG2R53     1.9000  3   180.00 !       2.0 2IMI, 2-imidazoline -1a, kevo
HGA2   CG3C52 NG2R50 CG2R52     0.0000  3     0.00 !x 2HPR, 2H-pyrrole !x, kevo
HGA2   CG3C52 NG2R50 CG2R53     0.6000  3     0.00 ! 2IMI, 2-imidazoline, kevo
CG3C52 CG3C52 NG2R53 CG2R53     2.3100  3   180.00 ! 2PDO, 2-pyrrolidinone, kevo
CG3C52 CG3C52 NG2R53 HGP1       0.7600  3     0.00 ! 2PDO, 2-pyrrolidinone, kevo
HGA2   CG3C52 NG2R53 CG2R53     0.0000  3     0.00 ! 2PDO, 2-pyrrolidinone, kevo
HGA2   CG3C52 NG2R53 HGP1       0.0000  3   180.00 != 2PDO, 2-pyrrolidinone, kevo
CG3C52 CG3C52 NG2S0  CG2O1      0.0000  3   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C52 NG2S0  CG3C51     0.1000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 NG2S0  CG2O1      0.0000  3   180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C52 NG2S0  CG3C51     0.1000  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2R51 CG3C52 NG3C51 CG3C52     2.0500  3   180.00 ! 2.05 2.02 2.05 1.4 1.38 3PRL, 3-pyrroline, kevo
CG2R51 CG3C52 NG3C51 HGP1       1.7700  1   180.00 !      1.77 1.60 1.0 *new* 3PRL, 3-pyrroline, kevo
CG2R51 CG3C52 NG3C51 HGP1       0.7000  3     0.00 !      0.70 0.75 0.5 1.10 3PRL, 3-pyrroline, kevo
CG3C51 CG3C52 NG3C51 CG3C52     0.1800  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG3C51 CG3C52 NG3C51 HGP1       0.5500  1     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG3C51 CG3C52 NG3C51 HGP1       0.8500  3     0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo
CG3C52 CG3C52 NG3C51 CG2R51     0.0500  3   180.00 ! 2PRL, 2-pyrroline, kevo
CG3C52 CG3C52 NG3C51 CG2R53     1.9000  3   180.00 ! 1.6 ! 2.5 1.5 2IMI, 2-imidazoline -1a, kevo
CG3C52 CG3C52 NG3C51 CG2RC0     1.4500  3   180.00 ! INDI, indoline, kevo
CG3C52 CG3C52 NG3C51 CG3C52     0.1800  3     0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo
CG3C52 CG3C52 NG3C51 NG2R50     2.8000  3   180.00 ! 2.9 2PRZ, 2-pyrazoline, kevo
CG3C52 CG3C52 NG3C51 NG3P2      0.9000  3     0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo
CG3C52 CG3C52 NG3C51 HGP1       0.5500  1     0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo
CG3C52 CG3C52 NG3C51 HGP1       0.8500  3     0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo
CG3C54 CG3C52 NG3C51 CG3C54     1.5800  3   180.00 ! IMDP, imidazolidine fit_dihedral, erh
CG3C54 CG3C52 NG3C51 HGP1       1.6500  1     0.00 ! IMDP, imidazolidine fit_dihedral, erh
CG3C54 CG3C52 NG3C51 HGP1       0.7400  3     0.00 ! IMDP, imidazolidine fit_dihedral, erh
HGA2   CG3C52 NG3C51 CG2R51     0.0000  3     0.00 ! 2PRL, 2-pyrroline, kevo
HGA2   CG3C52 NG3C51 CG2R53     0.1000  3     0.00 ! 2IMI, 2-imidazoline, kevo
HGA2   CG3C52 NG3C51 CG2RC0     0.0000  3     0.00 ! INDI, indoline, kevo
HGA2   CG3C52 NG3C51 CG3C52     0.0000  3     0.00 ! 3PRL, 3-pyrroline, kevo
HGA2   CG3C52 NG3C51 CG3C54     0.4800  3     0.00 ! IMDP, imidazolidine fit_dihedral, erh
HGA2   CG3C52 NG3C51 NG2R50     0.3000  3     0.00 ! 2PRZ, 2-pyrazoline, kevo
HGA2   CG3C52 NG3C51 NG3P2      0.0000  3     0.00 ! PRZP, Pyrazolidine.H+, kevo
HGA2   CG3C52 NG3C51 HGP1       0.0000  3     0.00 ! 2PRL, 2-pyrroline, kevo
CG2R51 CG3C52 OG3C51 CG2R53     0.3100  1   180.00 ! B2FO, 5H-furan-2-one, ctsai
CG2R51 CG3C52 OG3C51 CG2R53     0.2800  6     0.00 ! B2FO, 5H-furan-2-one, ctsai
CG3C51 CG3C52 OG3C51 CG3C51     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C52 OG3C51 CG3C52     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C51 CG3C52 OG3C51 CG3RC1     0.5000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy
CG3C52 CG3C52 OG3C51 CG2R51     0.7300  3     0.00 ! 2DHF, 2,3-dihydrofuran, kevo
CG3C52 CG3C52 OG3C51 CG2R53     2.2200  2     0.00 ! GBL, Gamma-butyrolactone, ctsai
CG3C52 CG3C52 OG3C51 CG3C51     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C52 CG3C52 OG3C51 CG3C52     0.5000  3     0.00 ! THF, 05/30/06, viv
CG3C52 CG3C52 OG3C51 CG3RC1     0.5000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy
OG3C51 CG3C52 OG3C51 CG2RC0     0.5000  3     0.00 !0.3 ZDOL, 1,3-benzodioxole; from THF, tetrahydofuran; kevo
OG3C51 CG3C52 OG3C51 CG3C52     1.6500  3   180.00 ! DIOL, 1,3-Dioxolane fit_dihedral, erh
HGA2   CG3C52 OG3C51 CG2R51     0.0000  3     0.00 ! 2DHF, 2,3-dihydrofuran, kevo
HGA2   CG3C52 OG3C51 CG2R53     0.0000  3     0.00 ! GBL, from HGA2 CG3C52 OG3C51 CG2R51, ctsai
HGA2   CG3C52 OG3C51 CG2RC0     0.3000  3     0.00 ! ZDOL, 1,3-benzodioxole; from THF, tetrahydofuran; kevo
HGA2   CG3C52 OG3C51 CG3C51     0.3000  3     0.00 ! THF, 05/30/06, viv
HGA2   CG3C52 OG3C51 CG3C52     0.3000  3     0.00 ! THF, 05/30/06, viv
HGA2   CG3C52 OG3C51 CG3RC1     0.3000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy
CG3C51 CG3C53 NG2R61 CG2R62     0.0000  3   180.00 ! NA, glycosyl linkage
OG3C51 CG3C53 NG2R61 CG2R62     1.0000  1     0.00 ! NA, glycosyl linkage
HGA1   CG3C53 NG2R61 CG2R62     0.1950  3     0.00 ! NA, glycosyl linkage
CG2O1  CG3C53 NG3P2  CG3C54     0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O1  CG3C53 NG3P2  HGP2       0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C53 NG3P2  CG3C54     0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG2O3  CG3C53 NG3P2  HGP2       0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C53 NG3P2  CG3C54     0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C53 NG3P2  HGP2       0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA1   CG3C53 NG3P2  CG3C54     0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA1   CG3C53 NG3P2  HGP2       0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C51 CG3C53 OG3C51 CG3C51     0.0000  6     0.00 ! NA, sugar
NG2R61 CG3C53 OG3C51 CG3C51     0.0000  3     0.00 ! NA, glycosyl linkage
HGA1   CG3C53 OG3C51 CG3C51     0.1950  3     0.00 ! NA, sugar
NG2R52 CG3C54 CG3C54 NG2R52     0.0700  3     0.00 ! 0 2IMP, 2-imidazoline.H+, kevo
NG2R52 CG3C54 CG3C54 HGA2       0.3000  3     0.00 ! 2IMP, 2-imidazoline.H+, kevo
HGA2   CG3C54 CG3C54 HGA2       0.1400  3     0.00 ! 2IMP, 2-imidazoline.H+ ! RE-OPTIMIZE !!!, kevo
CG2R51 CG3C54 NG2R52 CG2R52     2.8000  2   180.00 ! 2.7 2.3 2HPP, 2H-pyrrole.H+ 1a, kevo
CG2R51 CG3C54 NG2R52 HGP2       2.7000  2   180.00 ! 2HPP, 2H-pyrrole.H+, kevo
CG3C54 CG3C54 NG2R52 CG2R53     0.2500  3   180.00 ! 0.21 2IMP, 2-imidazoline.H+, kevo
CG3C54 CG3C54 NG2R52 HGP2       0.6000  3     0.00 ! 2IMP, 2-imidazoline.H+, kevo
HGA2   CG3C54 NG2R52 CG2R52     0.0000  3   180.00 ! 2HPP, 2H-pyrrole.H+, kevo
HGA2   CG3C54 NG2R52 CG2R53     0.0000  3   180.00 ! 2IMP, 2-imidazoline.H+, kevo
HGA2   CG3C54 NG2R52 HGP2       0.0000  3     0.00 ! 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo
NG3P2  CG3C54 NG3C51 CG3C52     1.7700  3     0.00 ! IMDP, imidazolidine fit_dihedral, erh
NG3P2  CG3C54 NG3C51 HGP1       1.8400  1   180.00 ! IMDP, imidazolidine fit_dihedral, erh
NG3P2  CG3C54 NG3C51 HGP1       0.9600  3   180.00 ! IMDP, imidazolidine fit_dihedral, erh
HGA2   CG3C54 NG3C51 CG3C52     0.4800  3     0.00 ! IMDP, imidazolidine fit_dihedral, erh
HGA2   CG3C54 NG3C51 HGP1       0.0000  3     0.00 ! IMDP, imidazolidine, erh and kevo
CG2R51 CG3C54 NG3P2  CG3C54     1.8800  3   180.00 ! 1.9 1.5 3PRP, 3-pyrroline.H+, kevo
CG2R51 CG3C54 NG3P2  HGP2       0.3000  3     0.00 ! 3PRP, 3-pyrroline.H+, kevo
CG3C52 CG3C54 NG3P2  CG2R51     0.7000  3   180.00 ! 0.7 2PRP, 2-pyrroline.H+, kevo
CG3C52 CG3C54 NG3P2  CG3C53     0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG3C52 CG3C54 NG3P2  CG3C54     0.1000  3     0.00 ! PRLP, pyrrolidine.H+, kevo
CG3C52 CG3C54 NG3P2  NG3C51     0.0400  3     0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo
CG3C52 CG3C54 NG3P2  HGP2       0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
NG3C51 CG3C54 NG3P2  CG3C54     2.7400  3   180.00 ! IMDP, imidazolidine fit_dihedral, erh
NG3C51 CG3C54 NG3P2  HGP2       0.1600  3   180.00 ! IMDP, imidazolidine fit_dihedral, erh
HGA2   CG3C54 NG3P2  CG2R51     0.2000  3     0.00 ! 2PRP, 2-pyrroline.H+, kevo
HGA2   CG3C54 NG3P2  CG3C53     0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
HGA2   CG3C54 NG3P2  CG3C54     0.1000  3     0.00 ! PRLP, pyrrolidine.H+, kevo
HGA2   CG3C54 NG3P2  NG3C51     0.1000  3     0.00 ! PRZP, Pyrazolidine.H+, kevo
HGA2   CG3C54 NG3P2  HGP2       0.0800  3     0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93
CG311  CG3RC1 CG3RC1 CG311      0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG311  CG3RC1 CG3RC1 CG321      4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG311  CG3RC1 CG3RC1 CG331      0.1580  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG311  CG3RC1 CG3RC1 CG3C51     0.1500  3     0.00 ! CA, Cholic Acid, cacha, 02/08
CG311  CG3RC1 CG3RC1 CG3C52     0.1500  3     0.00 ! CA, Cholic Acid, cacha, 02/08 corrected by kevo
CG311  CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG3RC1 CG321      0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG3RC1 CG331      0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG3RC1 CG3RC1 CG3C31     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG3RC1 CG3C51     0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG321  CG3RC1 CG3RC1 CG3C52     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG321  CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG331  CG3RC1 CG3RC1 CG3C52     0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG331  CG3RC1 CG3RC1 HGA1       0.0500  3     0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08
CG3C31 CG3RC1 CG3RC1 CG3C51     4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 CG3RC1 CG3C52     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 CG3RC1 NG2R51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 CG3RC1 NG2R61     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3RC1 CG3RC1 CG3C52     4.0000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C51 CG3RC1 CG3RC1 OG3C51     1.2000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy
CG3C51 CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 CG3RC1 CG3C52     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 CG3RC1 NG2R51     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 CG3RC1 NG2R61     0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 CG3RC1 OG3C51     1.2000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy
CG3C52 CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R51 CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
NG2R61 CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
OG3C51 CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy
HGA1   CG3RC1 CG3RC1 HGA1       0.1500  3     0.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 NG2R51 CG2R53     1.1000  1   180.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 NG2R51 CG2RC0     0.3000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 NG2R51 CG2R53     0.1000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 NG2R51 CG2RC0     0.3000  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 NG2R51 CG2R53     1.1000  1   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 NG2R51 CG2RC0     1.1000  1   180.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 NG2R61 CG2R62     0.0000  3   180.00 ! CARBOCY carbocyclic sugars
CG3C31 CG3RC1 NG2R61 CG2R63     0.3000  3     0.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 NG2R61 CG2R62     0.0000  3   180.00 ! CARBOCY carbocyclic sugars
CG3C52 CG3RC1 NG2R61 CG2R63     0.3000  3     0.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 NG2R61 CG2R62     0.0000  3   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 NG2R61 CG2R63     0.2000  3   180.00 ! CARBOCY carbocyclic sugars
CG3RC1 CG3RC1 OG3C51 CG3C52     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy
OG3C51 CG3RC1 OG3C51 CG3C52     0.0000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy
HGA1   CG3RC1 OG3C51 CG3C52     0.3000  3     0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy
CG2D1  NG2D1  NG2S1  CG2O1      3.4000  1   180.00 ! HDZ1, hydrazone model cmpd
CG2D1  NG2D1  NG2S1  CG2O1      1.3000  2   180.00 ! HDZ1, hydrazone model cmpd
CG2D1  NG2D1  NG2S1  HGP1       2.5000  2   180.00 ! HDZ1, hydrazone model cmpd
CG2DC1 NG2D1  NG2S1  CG2O1      3.4000  1   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC1 NG2D1  NG2S1  CG2O1      1.3000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC1 NG2D1  NG2S1  HGP1       2.5000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC2 NG2D1  NG2S1  CG2O1      3.4000  1   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC2 NG2D1  NG2S1  CG2O1      1.3000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2DC2 NG2D1  NG2S1  HGP1       2.5000  2   180.00 ! HDZ2, hydrazone model cmpd 2
CG2R51 NG2R50 NG2R50 NG2R51    14.0000  2   180.00 ! TRZ3, triazole123
CG2R51 NG2R50 NG2R50 OG2R50    14.0000  2   180.00 ! OXAD, oxadiazole123
CG2R52 NG2R50 NG2R51 CG2R51    12.0000  2   180.00 ! PYRZ, pyrazole
CG2R52 NG2R50 NG2R51 CG2RC0     8.5000  2   180.00 ! INDA, 1H-indazole, kevo
CG2R52 NG2R50 NG2R51 NG2R50     9.5000  2   180.00 ! TRZ2, 2H-1,2,3-triazole, lf
CG2R52 NG2R50 NG2R51 HGP1       1.4000  2   180.00 ! PYRZ, pyrazole
CG2R53 NG2R50 NG2R51 CG2R53    10.0000  2   180.00 ! TRZ4, triazole124, xxwy
CG2R53 NG2R50 NG2R51 HGP1       2.3000  2   180.00 ! TRZ4, triazole124, xxwy
NG2R50 NG2R50 NG2R51 CG2R51     8.5000  2   180.00 ! TRZ3, triazole123
NG2R50 NG2R50 NG2R51 CG321      2.5000  2   180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from NG2R50 NG2R50 NG2R51 HGP1, kevo
NG2R50 NG2R50 NG2R51 HGP1       2.5000  2   180.00 ! TRZ3, triazole123
CG2R52 NG2R50 NG3C51 CG3C52     0.5000  2   180.00 ! 9 2PRZ, 2-pyrazoline, kevo
CG2R52 NG2R50 NG3C51 HGP1       0.2500  3     0.00 ! 0.7 1.3 2PRZ, 2-pyrazoline, kevo
CG2R52 NG2R50 OG2R50 CG2R51    12.0000  2   180.00 ! ISOX, isoxazole
CG2R53 NG2R50 OG2R50 CG2R53     9.0000  2   180.00 ! OXD4, oxadiazole124, xxwy
NG2R50 NG2R50 OG2R50 CG2R51     8.5000  2   180.00 ! OXAD, oxadiazole123
CG2R52 NG2R50 SG2R50 CG2R51     9.0000  2   180.00 ! ISOT, isothiazole
CG2R51 NG2R57 NG2R57 CG2R51     0.3000  2   000.00 ! 11BPO, 1,1-bipyrrole, lf
CG2R61 NG2R62 NG2R62 CG2R61     1.2000  2   180.00 ! PYRD, pyridazine
CG2R61 NG2R62 NG2R62 CG2R64     0.5000  2   180.00 ! TRIB, triazine124
CG331  NG2S3  PG1    OG2P1      0.4000  3     0.00 ! NABAKB phosphoramidates
CG331  NG2S3  PG1    OG2P1      0.5000  4     0.00 ! NABAKB phosphoramidates
CG331  NG2S3  PG1    OG303      1.9000  2     0.00 ! NABAKB phosphoramidates ! eliminated 0.8 2 120 for OG2P1 and compensated 1.5 -> 1.9 here
CG3C51 NG2S3  PG1    OG2P1      0.4000  3     0.00 ! NABAKB phosphoramidates
CG3C51 NG2S3  PG1    OG2P1      0.5000  4     0.00 ! NABAKB phosphoramidates
CG3C51 NG2S3  PG1    OG303      1.9000  2     0.00 ! NABAKB phosphoramidates ! eliminated 0.8 2 120 for OG2P1 and compensated 1.5 -> 1.9 here
HGP1   NG2S3  PG1    OG2P1      0.0500  3     0.00 ! NABAKB phosphoramidates
HGP1   NG2S3  PG1    OG303      0.0500  3     0.00 ! NABAKB phosphoramidates
CG321  NG2S3  SG3O1  OG2P1      0.5520  3     0.00 ! NESM, N-ethyl-sulfamate, my & kevo
CG331  NG2S3  SG3O1  OG2P1      0.5370  3     0.00 ! NMSM, N-methyl-sulfamate, my
HGP1   NG2S3  SG3O1  OG2P1      0.0500  3     0.00 ! NMSM, N-methyl-sulfamate; from HGP1 NG2S3 PG1 OG2P1; my
CG2R61 NG311  SG3O2  CG2R61     1.2000  1   180.00 ! PBSM, N-phenylbenzenesulfonamide, xxwy
CG2R61 NG311  SG3O2  CG2R61     1.4000  2     0.00 ! PBSM, N-phenylbenzenesulfonamide, xxwy
CG2R61 NG311  SG3O2  CG331      2.2000  2     0.00 ! PMSM, N-phenylmethanesulfonamide, xxwy
CG2R61 NG311  SG3O2  CG331      0.2000  3     0.00 ! PMSM, N-phenylmethanesulfonamide, xxwy
CG2R61 NG311  SG3O2  OG2P1      0.2000  3     0.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
CG321  NG311  SG3O2  CG2R61     1.5000  2     0.00 ! OBTZ, sulfonamide heterocycle in drug HCTZ, xxwy
CG321  NG311  SG3O2  CG2R61     0.5000  3     0.00 ! OBTZ, sulfonamide heterocycle in drug HCTZ, xxwy
CG321  NG311  SG3O2  CG321      2.0000  2     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG321  NG311  SG3O2  CG321      0.3000  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG321  NG311  SG3O2  CG331      2.0000  2     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
CG321  NG311  SG3O2  CG331      0.3000  3     0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy
CG321  NG311  SG3O2  NG311      0.9020  1   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG321  NG311  SG3O2  NG311      0.6350  2     0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG321  NG311  SG3O2  NG311      1.4440  3     0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG321  NG311  SG3O2  NG311      0.3320  4   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG321  NG311  SG3O2  OG2P1      0.2000  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
CG331  NG311  SG3O2  CG2R61     1.5000  2     0.00 ! MBSM, N-methylbenzenesulfonamide, xxwy
CG331  NG311  SG3O2  CG2R61     0.5000  3     0.00 ! MBSM, N-methylbenzenesulfonamide, xxwy
CG331  NG311  SG3O2  CG331      2.0000  2     0.00 ! MMSM, N-methylmethanesulfonamide, xxwy
CG331  NG311  SG3O2  CG331      0.2000  3     0.00 ! MMSM, N-methylmethanesulfonamide, xxwy
CG331  NG311  SG3O2  NG311      1.2560  1   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG331  NG311  SG3O2  NG311      0.6240  2     0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG331  NG311  SG3O2  NG311      1.8260  3     0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG331  NG311  SG3O2  NG311      0.2140  4   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG331  NG311  SG3O2  NG311      0.2630  6   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
CG331  NG311  SG3O2  OG2P1      0.2000  3     0.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy
HGP1   NG311  SG3O2  CG2R61     1.2000  1   180.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
HGP1   NG311  SG3O2  CG2R61     1.1000  2     0.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
HGP1   NG311  SG3O2  CG2R61     0.5000  3     0.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy
HGP1   NG311  SG3O2  CG321      1.3000  1   180.00 ! EESM, N-ethylethanesulfonamide, xxwy
HGP1   NG311  SG3O2  CG321      1.2000  2     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
HGP1   NG311  SG3O2  CG321      0.2000  3     0.00 ! EESM, N-ethylethanesulfonamide, xxwy
HGP1   NG311  SG3O2  CG331      1.0000  1   180.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy
HGP1   NG311  SG3O2  CG331      1.1000  2     0.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy
HGP1   NG311  SG3O2  CG331      0.2000  3     0.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy
HGP1   NG311  SG3O2  NG311      0.5750  1   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
HGP1   NG311  SG3O2  NG311      1.0830  2     0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
HGP1   NG311  SG3O2  NG311      0.9590  3   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
HGP1   NG311  SG3O2  NG311      0.1990  4   180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
HGP1   NG311  SG3O2  NG311      0.2380  6     0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting
HGP1   NG311  SG3O2  OG2P1      0.2000  3     0.00 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy
HGP1   NG321  SG3O2  CG2R61     1.5000  1   180.00 ! BSAM, benzenesulfonamide, xxwy
HGP1   NG321  SG3O2  CG2R61     1.2000  2     0.00 ! BSAM, benzenesulfonamide, xxwy
HGP1   NG321  SG3O2  CG2R61     0.1000  3     0.00 ! BSAM, benzenesulfonamide, xxwy
HGP1   NG321  SG3O2  CG331      0.9000  1   180.00 ! MSAM, methanesulfonamide, xxwy
HGP1   NG321  SG3O2  CG331      1.6000  2     0.00 ! MSAM, methanesulfonamide, xxwy
HGP1   NG321  SG3O2  CG331      0.1000  3     0.00 ! MSAM, methanesulfonamide, xxwy
HGP1   NG321  SG3O2  OG2P1      0.2000  3     0.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy
HGP1   NG321  SG3O2  OG303      0.4000  3     0.00 ! MSMT, methyl sulfamate, PSMT, phenyl sulfamate, xxwy
CG3C52 NG3C51 NG3P2  CG3C54     1.0200  3     0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo
CG3C52 NG3C51 NG3P2  HGP2       0.0800  3     0.00 ! PRZP, Pyrazolidine.H+, kevo
HGP1   NG3C51 NG3P2  CG3C54     2.4500  1     0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo
HGP1   NG3C51 NG3P2  CG3C54     0.0200  3     0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo
HGP1   NG3C51 NG3P2  HGP2       0.0000  3     0.00 ! PRZP, Pyrazolidine.H+, kevo
CG2R61 NG3N1  NG3N1  HGP1       1.6000  2   180.00 ! PHHZ, phenylhydrazine, ed
HGP1   NG3N1  NG3N1  HGP1       1.1000  1   180.00 ! HDZN, hydrazine, ed
HGP1   NG3N1  NG3N1  HGP1       4.5000  2     0.00 ! HDZN, hydrazine, ed
HGP1   NG3N1  NG3N1  HGP1       0.0500  3     0.00 ! HDZN, hydrazine, ed
CG334  NG3P0  OG311  HGP1       0.2770  3     0.00 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy
CG331  OG303  PG0    OG2P1      0.1000  3     0.00 ! NA dmp !Reorganization:MP_0 RE-OPTIMIZE!
CG331  OG303  PG0    OG311      0.9500  2     0.00 ! NA MP_1, adm jr. !Reorganization:MP_0 RE-OPTIMIZE!
CG331  OG303  PG0    OG311      0.5000  3     0.00 ! NA MP_1, adm jr. !Reorganization:MP_0 RE-OPTIMIZE!
CG2R61 OG303  PG1    OG2P1      0.1000  3     0.00 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 OG303  PG1    OG311      0.9500  2     0.00 ! PROTNA phenol phosphate, 6/94, adm jr.
CG2R61 OG303  PG1    OG311      0.5000  3     0.00 ! PROTNA phenol phosphate, 6/94, adm jr.
CG321  OG303  PG1    OG2P1      0.1000  3     0.00 ! NA dmp !Reorganization: PC and others
CG321  OG303  PG1    OG303      1.2000  1   180.00 ! NA 10/97, DMP, adm jr. !Reorganization: PC and others
CG321  OG303  PG1    OG303      0.1000  2   180.00 ! NA 10/97, DMP, adm jr. !Reorganization: PC and others
CG321  OG303  PG1    OG303      0.1000  3   180.00 ! NA 10/97, DMP, adm jr. !Reorganization: PC and others
CG321  OG303  PG1    OG304      1.2000  1   180.00 ! NA dmp !Reorganization:ADP
CG321  OG303  PG1    OG304      0.1000  2   180.00 ! NA dmp !Reorganization:ADP
CG321  OG303  PG1    OG304      0.1000  3   180.00 ! NA dmp !Reorganization:ADP
CG321  OG303  PG1    OG311      0.9500  2     0.00 ! NA MP_1, adm jr.
CG321  OG303  PG1    OG311      0.5000  3     0.00 ! NA MP_1, adm jr.
CG331  OG303  PG1    NG2S3      0.4000  1     0.00 ! NABAKB phosphoramidates
CG331  OG303  PG1    NG2S3      0.2600  2     0.00 ! NABAKB phosphoramidates ! changed 0.4 2 50 into 0.4cos(50)=0.26 2 0
CG331  OG303  PG1    NG2S3      0.3500  3     0.00 ! NABAKB phosphoramidates
CG331  OG303  PG1    OG2P1      0.1000  3     0.00 ! NA dmp !Reorganization:MP_1
CG331  OG303  PG1    OG303      1.2000  1   180.00 ! NA dmp !Reorganization: PC and others
CG331  OG303  PG1    OG303      0.1000  2   180.00 ! NA dmp !Reorganization: PC and others
CG331  OG303  PG1    OG303      0.1000  3   180.00 ! NA dmp !Reorganization: PC and others
CG331  OG303  PG1    OG304      1.2000  1   180.00 ! NA dmp !Reorganization:PPI1
CG331  OG303  PG1    OG304      0.1000  2   180.00 ! NA dmp !Reorganization:PPI1
CG331  OG303  PG1    OG304      0.1000  3   180.00 ! NA dmp !Reorganization:PPI1
CG331  OG303  PG1    OG311      0.9500  2     0.00 ! NA MP_1, adm jr. !Reorganization:MP_1
CG331  OG303  PG1    OG311      0.5000  3     0.00 ! NA MP_1, adm jr. !Reorganization:MP_1
CG3C51 OG303  PG1    OG2P1      0.1000  3     0.00 ! BPNP and others dmp,eps, O1P-P-O3'-C3'
CG3C51 OG303  PG1    OG303      1.2000  1   180.00 ! BPNP and others 10/97, DMP, adm jr.
CG3C51 OG303  PG1    OG303      0.1000  2   180.00 ! BPNP and others 10/97, DMP, adm jr.
CG3C51 OG303  PG1    OG303      0.1000  3   180.00 ! BPNP and others 10/97, DMP, adm jr.
CG3C51 OG303  PG1    OG311      0.9500  2     0.00 ! NA T3PH, adm jr.
CG3C51 OG303  PG1    OG311      0.5000  3     0.00 ! NA T3PH, adm jr.
CG311  OG303  PG2    OG2P1      0.1000  3     0.00 ! IP_2 NA dmp,eps, O1P-P-O3'-C3'
CG321  OG303  PG2    OG2P1      0.1000  3     0.00 ! NA dmp !Reorganization: TH5P and others
CG331  OG303  PG2    OG2P1      0.1000  3     0.00 ! NA dmp !Reorganization:MP_2
CG3C51 OG303  PG2    OG2P1      0.1000  3     0.00 ! TH3P and others dmp,eps, O1P-P-O3'-C3'
CG321  OG303  SG3O1  OG2P1      0.0000  3     0.00 ! LIPID methylsulfate
CG331  OG303  SG3O1  OG2P1      0.0000  3     0.00 ! LIPID methylsulfate
CG2R61 OG303  SG3O2  CG331      1.6000  1   180.00 ! PMST, phenyl methanesulfonate, xxwy
CG2R61 OG303  SG3O2  CG331      0.8000  2     0.00 ! PMST, phenyl methanesulfonate, xxwy
CG2R61 OG303  SG3O2  CG331      0.1000  3     0.00 ! PMST, phenyl methanesulfonate, xxwy
CG2R61 OG303  SG3O2  NG321      3.2000  1   180.00 ! PSMT, phenyl sulfamate, xxwy
CG2R61 OG303  SG3O2  NG321      0.2000  2     0.00 ! PSMT, phenyl sulfamate, xxwy
CG2R61 OG303  SG3O2  NG321      0.2000  3     0.00 ! PSMT, phenyl sulfamate, xxwy
CG2R61 OG303  SG3O2  OG2P1      0.3000  3     0.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy
CG331  OG303  SG3O2  CG331      1.1000  1   180.00 ! MMST, methyl methanesulfonate, xxwy
CG331  OG303  SG3O2  CG331      0.7000  2     0.00 ! MMST, methyl methanesulfonate, xxwy
CG331  OG303  SG3O2  CG331      0.3000  3     0.00 ! MMST, methyl methanesulfonate, xxwy
CG331  OG303  SG3O2  NG321      1.8000  1   180.00 ! MSMT, methyl sulfamate, xxwy
CG331  OG303  SG3O2  NG321      0.5000  2     0.00 ! MSMT, methyl sulfamate, xxwy
CG331  OG303  SG3O2  NG321      0.4000  3     0.00 ! MSMT, methyl sulfamate, xxwy
CG331  OG303  SG3O2  OG2P1      0.3000  3     0.00 ! MMST, methyl methanesulfonate, xxwy
PG1    OG304  PG1    OG2P1      0.1000  2     0.00 ! NA ppi2 !Reorganization:PPI2
PG1    OG304  PG1    OG2P1      0.0300  3     0.00 ! NA ppi2 !Reorganization:PPI2
PG1    OG304  PG1    OG303      0.0300  2     0.00 ! NA ppi2 !Reorganization:PPI2
PG1    OG304  PG1    OG303      0.0300  3     0.00 ! NA ppi2 !Reorganization:PPI2
PG1    OG304  PG1    OG304      0.0300  2     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize?
PG1    OG304  PG1    OG304      0.0300  3     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize?
PG1    OG304  PG1    OG311      0.1000  2     0.00 ! NA ppi2 !Reorganization:PPI2
PG1    OG304  PG1    OG311      0.0300  3     0.00 ! NA ppi2 !Reorganization:PPI2
PG2    OG304  PG1    OG2P1      0.1000  2     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1
PG2    OG304  PG1    OG2P1      0.0300  3     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1
PG2    OG304  PG1    OG303      0.0300  2     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1
PG2    OG304  PG1    OG303      0.0300  3     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1
PG2    OG304  PG1    OG304      0.0300  2     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize?
PG2    OG304  PG1    OG304      0.0300  3     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize?
PG1    OG304  PG2    OG2P1      0.0300  3     0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1
HGP1   OG311  PG0    OG2P1      0.3000  3     0.00 ! NA MP_1, adm jr. !Reorganization:MP_0 RE-OPTIMIZE!
HGP1   OG311  PG0    OG303      1.6000  1   180.00 ! PROTNA phenol phosphate !Reorganization:MP_0 RE-OPTIMIZE!
HGP1   OG311  PG0    OG303      0.9000  2     0.00 ! PROTNA phenol phosphate !Reorganization:MP_0 RE-OPTIMIZE!
HGP1   OG311  PG0    OG311      0.3000  3     0.00 ! NA MP_0, adm jr.
HGP1   OG311  PG1    CG312      0.2000  1   180.00 ! BDFP, BDFD, Difuorobenzylphosphonate
HGP1   OG311  PG1    CG312      1.6000  2     0.00 ! BDFP, BDFD, Difuorobenzylphosphonate
HGP1   OG311  PG1    CG321      0.6000  1   180.00 ! BDFP, BDFD, Benzylphosphonate
HGP1   OG311  PG1    CG321      1.1000  2     0.00 ! BDFP, BDFD, Benzylphosphonate
HGP1   OG311  PG1    OG2P1      0.3000  3     0.00 ! NA MP_1, adm jr. !Reorganization:MP_1
HGP1   OG311  PG1    OG303      1.6000  1   180.00 ! PROTNA phenol phosphate !Reorganization:MP_1
HGP1   OG311  PG1    OG303      0.9000  2     0.00 ! PROTNA phenol phosphate !Reorganization:MP_1
HGP1   OG311  PG1    OG304      1.6000  1   180.00 ! PROTNA phenol phosphate !Reorganization:PPI2
HGP1   OG311  PG1    OG304      0.9000  2     0.00 ! PROTNA phenol phosphate !Reorganization:PPI2
CG321  SG301  SG301  CG321      1.0000  1     0.00 ! PROT DMDS  5/15/92 (FL)
CG321  SG301  SG301  CG321      4.1000  2     0.00 ! PROT mp 6-311G** dimethyldisulfide,  3/26/92 (FL)
CG321  SG301  SG301  CG321      0.9000  3     0.00 ! PROT DMDS  5/15/92 (FL)
CG321  SG301  SG301  CG331      1.0000  1     0.00 ! PROT DMDS  5/15/92 (FL)
CG321  SG301  SG301  CG331      4.1000  2     0.00 ! PROT mp 6-311G** dimethyldisulfide,  3/26/92 (FL)
CG321  SG301  SG301  CG331      0.9000  3     0.00 ! PROT DMDS  5/15/92 (FL)
CG331  SG301  SG301  CG331      1.0000  1     0.00 ! PROT DMDS  5/15/92 (FL)
CG331  SG301  SG301  CG331      4.1000  2     0.00 ! PROT mp 6-311G** dimethyldisulfide,   3/26/92 (FL)
CG331  SG301  SG301  CG331      0.9000  3     0.00 ! PROT DMDS  5/15/92 (FL)

!Following lines added from toppar_water_ions_1.inp
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!


!
!Following lines added from toppar_all36_lipid_prot_1.inp

!!CYSP
CL       S        CT2      CT1     0.240   1   180.00 ! from, CG321  CG321  SG311  CG331
CL       S        CT2      CT1     0.370   3     0.00 ! "
HA2      CT2      S        CL      0.280   3     0.00 ! from, HGA2   CG321  SG311  CG331
CT2      S        CL       CTL2    0.240   1   180.00 ! from, CG321  CG321  SG311  CG331
CT2      S        CL       CTL2    0.370   3     0.00 ! "
CT2      S        CL       OBL     2.050   2   180.00 !
!!GLYM  
NH1      C        CTL2     HAL2    0.000   3     0.00 ! from, prot22; sp2-methyl, no dihedral potential; NH1 C CT2 HA 
NH1      C        CTL2     CTL2    1.990   1     0.00 ! from, CTL2 CTL2 C NHL
NH1      C        CTL2     CTL2    0.640   2   180.00 !
NH1      C        CTL2     CTL2    0.280   3   180.00 !
H        NH1      C        CTL2    2.500   2   180.00 ! prot22; H NH1 C CT2
CT2      NH1      C        CTL2    0.000   1     0.00 ! from, CTL1 NHL  C    CTL2

!!CYSF and CYSG
CT1      CT2      S        CG321   0.240   1   180.00 ! from, CG321  CG321  SG311  CG321, PROT expt. MeEtS, 3/26/92
CT1      CT2      S        CG321   0.370   3     0.00 ! "
CT2      S        CG321    HGA2    0.280   3     0.00 ! from, HGA2   CG321  SG311  CG321, PROT DTN 8/24/90
CT2      S        CG321    CG2D1   0.240   1   180.00 ! from, CG321  CG321  SG311  CG321, PROT expt. MeEtS, 3/26/92
CT2      S        CG321    CG2D1   0.370   3     0.00 ! "
HA2      CT2      S        CG321   0.280   3     0.00 ! from, HGA2   CG321  SG311  CG321, PROT DTN 8/24/90
S        CG321    CG2D1    HGA4    0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
S        CG321    CG2D1    CG2D1   0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
!!CYSLP1
CT1      NH1      C        CTL2    0.000   1     0.00 ! from, CTL1 NHL  C    CTL2
CT2      S        CG321    CTL1    0.240   1   180.00 ! from, CG321  CG321  SG311  CG321, PROT expt. MeEtS, 3/26/92
CT2      S        CG321    CTL1    0.370   3     0.00 ! "
S        CG321    CTL1     HAL1    0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
S        CG321    CTL1     OSL     0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
S        CG321    CTL1     CTL2    0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
HGA2     CG321    CTL1     HAL1    0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
HGA2     CG321    CTL1     OSL     0.200   3      0.0 ! from, par27 X CTL1 CTL2 X
HGA2     CG321    CTL1     CTL2    0.200   3      0.0 ! from, par27 X CTL1 CTL2 X


!Following lines added from par_all36_prot_arg0.prm
!atom types             Kchi    n   delta
!
!methylguanidine
!new parameters
CRN1   NRC4   CR33   HRA3      0.1100  3   180.00 ! MGU1, methylguanidine
NRN2   CRN1   NRC4   CR33      6.5000  2   180.00 ! MGU1, methylguanidine
NRC4   CRN1   NRN2   HRM2      1.3000  3   180.00 ! MGU1, methylguanidine
NRN2   CRN1   NRN2   HRM2      1.3000  3   180.00 ! MGU1, methylguanidine
!
NRC4   CRN1   NRN1   CR33       0.5000  2   180.00 ! MGU2, methylguanidine2
NRN2   CRN1   NRN1   CR33       0.5000  2   180.00 ! MGU2, methylguanidine2
HRP2   NRC4   CRN1   NRN2       5.2000  2   180.00 ! MGU2, methylguanidine2
HRP2   NRC4   CRN1   NRN1       5.2000  2   180.00 ! MGU2, methylguanidine2
HRM2   NRN2   CRN1   NRN1       1.3000  3   180.00 ! MGU2, methylguanidine2
NRC4   CRN1   NRN1   HRM1       2.8000  3   180.00 ! MGU2, methylguanidine2
NRN2   CRN1   NRN1   HRM1       2.8000  3   180.00 ! MGU2, methylguanidine2
CRN1   NRN1   CR33   HRA3       0.0000  3   180.00 ! MGU2, methylguanidine2
HRM1   NRN1   CR33   HRA3       0.4200  3     0.00 ! MGU2, methylguanidine2
!transferred parameters
CT2    CT2    NRC4   CRN1       0.1000  3     0.00 ! RETINOL SCH1, Schiff's base, deprotonated
CT2    NRC4   CRN1   NRN2       6.5000  2   180.00 ! MGU1, methylguanidine
HA2    CT2    NRC4   CRN1       0.1100  3   180.00 ! MGU1, methylguanidine
CT2    CT2    NRN1   HRM1       0.3000  3   180.00 ! amines
CT2    CT2    NRN1   CRN1       0.3000  3   180.00 ! amines
CT2    NRN1   CRN1   NRC4       0.5000  2   180.00 ! MGU2, methylguanidine2
HA2    CT2    NRN1   HRM1       0.4200  3     0.00 ! MGU2, methylguanidine2
HA2    CT2    NRN1   CRN1       0.0000  3   180.00 ! MGU2, methylguanidine2
CT2    NRN1   CRN1   NRN2       0.5000  2   180.00 ! MGU2, methylguanidine2
!end methylguanidine

IMPROPER
!Following lines added from par_all36m_prot.prm
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types           Kpsi                   psi0
!
HE2  HE2  CE2  CE2     3.0            0      0.00   ! 
		! for ethene, yin/adm jr., 12/95
HR1  NR1  NR2  CPH2    0.5000         0      0.0000 ! ALLOW ARO
                ! his, adm jr., 7/05/90
HR1  NR2  NR1  CPH2    0.5000         0      0.0000 ! ALLOW ARO
                ! his, adm jr., 7/05/90
HR3  CPH1 NR1  CPH1    0.5000         0      0.0000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 NR2  CPH1    0.5000         0      0.0000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  CPH1 NR3  CPH1    1.0000         0      0.0000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  NR1  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HR3  NR2  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
N    C    CP1  CP3     0.0000         0      0.0000 ! ALLOW PRO
                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
NC2  X    X    C      45.0000         0      0.0000 ! ALLOW   PEP POL ARO
                ! mp2/6-311g** guan vibrational data, adm jr., 1/04
C   HC    HC   NC2      0.0          0      0.0
                ! mp2/6-311g** guan vibrational data, adm jr., 1/04
NC2  X    X    HC      -2.0          0      0.0
                ! mp2/6-311g** guan vibrational data, adm jr., 1/04
NH1  X    X    H      20.0000         0      0.0000 ! ALLOW   PEP POL ARO
                ! NMA Vibrational Modes (LK)
NH2  X    X    H       4.0000         0      0.0000 ! ALLOW   POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
NR1  CPH1 CPH2 H       0.4500         0      0.0000 ! ALLOW ARO
                ! his, adm jr., 7/05/90
NR1  CPH2 CPH1 H       0.4500         0      0.0000 ! ALLOW ARO
                ! his, adm jr., 7/05/90
NR3  CPH1 CPH2 H       1.2000         0      0.0000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
NR3  CPH2 CPH1 H       1.2000         0      0.0000 ! ALLOW ARO
                ! his, adm jr., 6/27/90
O    CP1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
O    CT1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    CT2  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    CT3  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    HA1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
                ! adm jr., 5/13/91, formamide geometry and vibrations
O    N    CT2  CC    120.0000         0      0.0000 ! ALLOW PEP POL PRO
                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
O    NH2  CP1  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
O    NH2  CT1  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    NH2  CT2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    NH2  CT3  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 8/13/90 acetamide geometry and vibrations
O    NH2  HA1  CC     45.0000         0      0.0000 ! ALLOW PEP POL
                ! adm jr., 5/13/91, formamide geometry and vibrations
O    X    X    C     120.0000         0      0.0000 ! ALLOW   PEP POL ARO
                ! NMA Vibrational Modes (LK)
OB   X    X    CD    100.0000         0      0.0000 ! ALLOW   ALC ARO POL
                ! adm jr., 10/17/90, acetic acid vibrations
OC   X    X    CC     96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
                ! 90.0->96.0 acetate, single impr (KK)
CC   X    X    CT1    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
                ! 90.0->96.0 acetate, single impr (KK)
CC   X    X    CT2    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
                ! 90.0->96.0 acetate, single impr (KK)
CC   X    X    CT3    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
                ! 90.0->96.0 acetate, single impr (KK)

!Following lines added from par_all36_na.prm
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types           Kpsi                   psi0
!
!
HN2  X    X    NN2      1.0     0     0.0     !C, adm jr. 11/97
NN2B CN4  CN5  HN2      7.0     0     0.0     !G, adm jr. 11/97
HN1  X    X    NN1      4.0     0     0.0     !G, adm jr. 11/97
NN1  CN2  HN1  HN1      6.0     0     0.0     !A,C adm jr. 11/97
CN1  X    X    ON1     90.0     0     0.0     !U
CN1T X    X    ON1     90.0     0     0.0     !U
CN1  NN2G CN5G ON1     90.0     0     0.0     !G
CN1T NN2B NN2U ON1    110.0     0     0.0     !T/O2, adm jr. 11/97
CN1  NN2U CN3T ON1     90.0     0     0.0     !T/O4, adm jr. 11/97
CN1  X    X    ON1C    80.0     0     0.0     !C, par_32, adm jr. 10/2/91
CN2  X    X    NN1     90.0     0     0.0     !C, 
CN2  NN3G NN2G NN1     40.0     0     0.0     !G
CN2  NN3A CN5  NN1     40.0     0     0.0     !A
CN2  NN3  CN3  NN1     60.0     0     0.0     !C, 
CN9  X    X    CN3T    14.0     0     0.0     !T, adm jr. 11/97

! Wildcards used to minimize memory requirements
!Following lines added from par_all36_lipid.prm
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types           Kpsi                   psi0
!
OBL  X    X    CL         100.00    0     0.00 ! acetic acid
HEL2 HEL2 CEL2 CEL2         3.00    0     0.00 ! ethene, yin,adm jr., 12/95
OCL  X    X    CL          96.00    0     0.00 ! acetate
OCL  X    X    CCL         96.00    0     0.00 ! for POPS


!Following lines added from par_all36_carb.prm
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!
!atom types                     Kpsi         psi0
! monosaccharides
CC2O1   CC331   NC2D1   OC2D1   120.00   0   0.00  ! par22 O    X    X    C
NC2D1   CC2O1   CC3161  HCP1     20.00   0   0.00  ! par22 NH1  X    X    H
NC2D1   CC2O1   CC3062  HCP1     20.00   0   0.00  ! par22 NH1  X    X    H
CC2O2   CC311   OC2D2   OC2D2    96.00   0   0.00  ! par22 OC   X    X    CC
CC2O2   CC301   OC2D2   OC2D2    96.00   0   0.00  ! par22 OC   X    X    CC
CC2O2   CC3163  OC2D2   OC2D2    96.00   0   0.00  ! par22 OC   X    X    CC
CC2O2   CC3062  OC2D2   OC2D2    96.00   0   0.00  ! par22 OC   X    X    CC
CC2O2   CC321   OC2D2   OC2D2    96.00   0   0.00  ! par22 OC   X    X    CC
NC2D1   CC2O1   CC331   HCP1     20.00   0   0.00  ! par22 NH1  X    X    H
NC2D1   CC2O1   CC311   HCP1     20.00   0   0.00  ! par22 NH1  X    X    H
! aldoses, ketoses
CC2O4   CC331   OC2D4    HCR1    50.00   0   0.00 ! acetaldehyde adm
CC2O4   CC312   OC2D4    HCR1    50.00   0   0.00 ! acetaldehyde adm
OC2D3   CC331   CC331    CC2O3   70.00   0   0.00 ! ketone, acetone
OC2D3   CC312   CC322    CC2O3   70.00   0   0.00 ! "

!********* V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!Following lines added from par_all36_cgenff.prm
!!  --------------------------------------------------------------------------  !
!! Rules: - The multiplicity of impropers should always be 0 so that a harmonic !
!!    potential is used rather than a cosine function.                          !
!!        - The phase of impropers should always be 0. Due to an algorithmic    !
!!    quirk, Discontinuities will occur if CHARMM is given a harmonic potential !
!!    with a phase other than 0.                                                !
!!        - The first atom in the definition should always be the central atom  !
!!    to which the three other atoms are connected. Otherwise, the planar       !
!!    structure will be a maximum in the potential instead of a minimum.        !
!!  --------------------------------------------------------------------------  !
CG2D1  CG331  NG2D1  HGA4      25.0000  0     0.00 ! SCH1, xxwy
CG2D1  CG331  NG2P1  HGR52     18.0000  0     0.00 ! SCH2, xxwy
CG2D1O CG2D1  NG301  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D1O CG2D1  NG311  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D1O CG2D2  NG321  HGA4      53.0000  0     0.00 ! AMET, ethenamine, from NA NICH WILDCARD; pram
CG2D1O CG2D2  OG301  HGA4      23.0000  0     0.00 ! MOET, Methoxyethene, xxwy
CG2D1O CG2DC1 NG301  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D1O CG2DC1 NG311  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D1O CG2DC1 OG301  HGA4      10.0000  0     0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2D2O CG2D1  NG301  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D2O CG2D1  NG311  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D2O CG2D2  NG321  HGA4      53.0000  0     0.00 ! AMET, ethenamine, from NA NICH WILDCARD; pram
CG2D2O CG2D2  OG301  HGA4      23.0000  0     0.00 ! MOET, Methoxyethene, xxwy
CG2D2O CG2DC2 NG301  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D2O CG2DC2 NG311  HGA4      53.0000  0     0.00 ! NA NICH, adm jr. WILDCARD
CG2D2O CG2DC2 OG301  HGA4      10.0000  0     0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy
CG2DC1 CG2R61 NG2D1  HGA4      30.0000  0     0.00 ! HDZ1B, xxwy
CG2DC1 CG2DC2 NG2P1  HGR52     13.0000  0     0.00 ! SCH3, xxwy
CG2DC2 CG2R61 NG2D1  HGA4      30.0000  0     0.00 ! HDZ1B, xxwy
CG2DC2 CG2DC1 NG2P1  HGR52     13.0000  0     0.00 ! SCH3, xxwy
CG2N1  NG321  NG321  NG2D1     85.0000  0     0.00 ! MGU1, methylguanidine
CG2N1  NG2P1  NG2P1  NG2P1     40.0000  0     0.00 ! PROT 5.75->40.0 GUANIDINIUM (KK)
CG2N1  NG2D1  NG311  NG321     85.0000  0     0.00 ! MGU2, methylguanidine2
CG2N2  NG2P1  NG2P1  CG2R61    30.0000  0     0.00 ! BAMI, benzamidinium; from AMDN, amidinium; pram
CG2N2  NG2P1  NG2P1  CG331     30.0000  0     0.00 ! AMDN, amidinium, sz (verified by pram)
CG2N2  NG2D1  NG321  SG311     32.0000  0     0.00 ! MT2A, fylin 
CG2O1  CG2DC1 NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG2DC1 NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG2DC2 NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG2DC2 NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG2R61 NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG2R61 NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG2R62 NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG311  NG2S0  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG311  NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG311  NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG311  NG311  OG2D1    120.0000  0     0.00 ! AMS1, xxwy, from PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG321  NG2S0  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG321  NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG321  NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG331  NG2S0  OG2D1     71.0000  0     0.00 ! DMA, Dimethylacetamide, xxwy
CG2O1  CG331  NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG331  NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG3C51 NG2S0  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG3C51 NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG3C51 NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG3C53 NG2S0  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG3C53 NG2S1  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  CG3C53 NG2S2  OG2D1    120.0000  0     0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD
CG2O1  NG2S0  OG2D1  HGR52     50.0000  0     0.00 ! DMF, Dimethylformamide, xxwy
CG2O1  NG2S2  OG2D1  HGR52     66.0000  0     0.00 ! FORM, formamide, xxwy
CG2O2  CG2R61 OG2D1  OG302     72.0000  0     0.00 ! MBOA, methyl benzoate; MOLVIB looks good; jal
CG2O2  CG311  OG2D1  OG302     62.0000  0     0.00 ! PROT & LIPID WILDCARD; from MAS, methyl acetate; xxwy
CG2O2  CG321  OG2D1  OG302     62.0000  0     0.00 ! PROT & LIPID WILDCARD; from MAS, methyl acetate; xxwy
CG2O2  CG331  OG2D1  OG302     62.0000  0     0.00 ! MAS, methyl acetate, xxwy
CG2O2  CG2R61 OG2D1  OG311     53.0000  0     0.00 ! ZOIC, benzoic acid; MOLVIB 1% low (55 would be spot on); jal
CG2O2  CG311  OG2D1  OG311     65.0000  0     0.00 ! PROT & LIPID WILDCARD; ACEH, acetic acid; xxwy
CG2O2  CG321  OG2D1  OG311     65.0000  0     0.00 ! PROT & LIPID WILDCARD; ACEH, acetic acid; xxwy
CG2O2  CG331  OG2D1  OG311     65.0000  0     0.00 ! ACEH, acetic acid, xxwy
CG2O2  OG2D1  OG311  HGR52     75.0000  0     0.00 ! FORH, formic acid, xxwy
CG2O3  OG2D2  OG2D2  CG2DC1    96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD
CG2O3  OG2D2  OG2D2  CG2DC2    96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD
CG2O3  OG2D2  OG2D2  CG2O5     96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD
CG2O3  OG2D2  OG2D2  CG2R61    96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD
CG2O3  OG2D2  OG2D2  CG301     96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD
CG2O3  OG2D2  OG2D2  CG311     96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) correct conversion from wildcard CC X X CT1 which itself may or may not be correct
CG2O3  OG2D2  OG2D2  CG314     96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD
CG2O3  OG2D2  OG2D2  CG321     96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) correct conversion from wildcard CC X X CT2 which itself may or may not be correct
CG2O3  OG2D2  OG2D2  CG331     96.0000  0     0.00 ! PROT 90.0->96.0 acetate, single impr (KK) correct conversion from wildcard CC X X CT3 which itself may or may not be correct
CG2O3  OG2D2  OG2D2  HGR52     67.0000  0     0.00 ! FORA, formate, sz
CG2O4  CG2DC1 OG2D1  HGR52     14.0000  0     0.00 ! RETINOL RTAL unmodified
CG2O4  CG2DC2 OG2D1  HGR52     14.0000  0     0.00 ! RETINOL RTAL unmodified
CG2O4  CG2R61 OG2D1  HGR52     53.0000  0     0.00 ! ALDEHYDE benzaldehyde unmodified
CG2O4  CG321  OG2D1  HGR52     50.0000  0     0.00 ! PALD from acetaldehyde adm 11/08
CG2O4  CG331  OG2D1  HGR52     50.0000  0     0.00 ! AALD acetaldehyde adm 11/08
CG2O5  CG2DC1 CG331  OG2D3     88.0000  0     0.00 ! BEON, butenone, kevo
CG2O5  CG2DC2 CG331  OG2D3     88.0000  0     0.00 ! BEON, butenone, kevo
CG2O5  CG2O3  CG2R61 OG2D3     72.0000  0     0.00 ! BIPHENYL re-initialized by kevo from PHEK, phenyl ethyl ketone, mcs
CG2O5  CG2R61 CG311  OG2D3     72.0000  0     0.00 ! BIPHENYL re-initialized by kevo from PHEK, phenyl ethyl ketone; mcs
CG2O5  CG2R61 CG321  OG2D3     72.0000  0     0.00 ! PHEK, phenyl ethyl ketone; mcs
CG2O5  CG2R61 CG331  OG2D3     60.0000  0     0.00 ! 3ACP, 3-acetylpyridine; PHMK, phenyl methyl ketone; mcs
CG2O5  CG321  CG321  OG2D3     70.0000  0     0.00 ! CHON, cyclohexanone; from ACO, acetone; yapol
CG2O5  CG321  CG331  OG2D3     70.0000  0     0.00 ! BTON, butanone; from ACO, acetone; yapol
CG2O5  CG331  CG331  OG2D3     70.0000  0     0.00 ! ketone, acetone adm 11/08
CG2O6  NG2S2  NG2S2  OG2D1     80.0000  0     0.00 ! UREA, Urea
CG2O6  OG302  OG302  OG2D1    145.0000  0     0.00 ! DMCA, dimethyl carbonate, xxwy
CG2O6  OG2D2  OG2D2  OG2D2    107.0000  0     0.00 ! PROTMOD carbonate
CG2O6  NG2S1  OG2D1  OG302     62.0000  0     0.00 ! DMCB, dimehtyl carbamate, xxwy
CG2O6  OG2D2  OG2D2  OG311     85.0000  0     0.00 ! CO31, bicarbonate, xxwy
CG2O6  SG311  SG311  SG2D1     80.0000  0     0.00 ! DMTT, dimethyl trithiocarbonate, kevo
CG2R53 CG251O NG2R53 OG2D1     90.0000  0     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy from 2PDO WILDCARD
CG2R53 CG252O NG2R53 OG2D1     90.0000  0     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy from 2PDO WILDCARD
CG2R53 CG25C1 NG2R51 OG2D1     90.0000  0     0.00 ! MEOI, methyleneoxindole, kevo & xxwy from 2PDO WILDCARD
CG2R53 CG25C2 NG2R51 OG2D1     90.0000  0     0.00 ! MEOI, methyleneoxindole, kevo & xxwy from 2PDO WILDCARD
CG2R53 CG3C41 NG2R43 OG2D1    120.0000  0     0.00 ! AZDO, 2-azetidinone, kevo
CG2R53 CG3C52 NG2R53 OG2D1     90.0000  0     0.00 !90 120 2PDO, 2-pyrrolidinone, kevo
CG2R53 NG2R53 NG2R53 OG2D1     90.0000  0     0.00 ! MHYO, 5-methylenehydantoin, xxwy from 2PDO WILDCARD
CG2R53 CG2R51 OG2D1  OG3C51    28.6000  0     0.00 ! B2FO, 5H-furan-2-one, ctsai
CG2R53 CG3C52 OG2D1  OG3C51    45.0000  0     0.00 ! GBL, Gamma-butyrolactone, ctsai
CG2R53 NG2R53 OG2D1  SG311     43.0000  0     0.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy
CG2R53 NG2R53 SG2D1  SG311     43.0000  0     0.00 ! MRDN, methylidene rhodanine, kevo & xxwy
CG2R63 CG2R62 CG2R62 OG2D4     15.0000  0     0.00 ! 4PYO, 4(1H)-pyridinone, isg
CG2R63 CG2R62 NG2R61 OG2D4     90.0000  0     0.00 ! NA T/O4, adm jr. 11/97 correct conversion
CG2R63 CG2R62 NG2R67 OG2D4     90.0000  0     0.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R63 CG2R62 NG2R61 OG2D4, NA; isg
CG2R63 CG2RC0 NG2R61 OG2D4     90.0000  0     0.00 ! NA G correct conversion
CG2R63 NG2R61 NG2R61 OG2D4     90.0000  0     0.00 ! RESI URAC, uracil, xxwy, from NA U WILDCARD
CG2R63 NG2R61 NG2R62 OG2D4     90.0000  0     0.00 ! RESI CYT, cytosine, NA U WILDCARD
CG2R63 NG2R61 NG2R67 OG2D4     90.0000  0     0.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from CG2R63 NG2R61 NG2R61 OG2D4, URAC from NA; isg
CG2R63 CG2R62 OG2D4  OG3R60    51.0000  0     0.00 ! RIN, coumarin, isg
CG2R63 CG2R61 NG2R61 SG2D1     31.0000  0     0.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R63 CG2R61 NG2R67 SG2D1     39.0000  0     0.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from CG2R63 CG2R62 NG2R61 SG2D1, YTS2; isg
CG2R63 CG2R62 NG2R61 SG2D1     39.0000  0     0.00 ! YT2S, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone, isg
CG2R63 CG2R62 NG2R67 SG2D1     39.0000  0     0.00 ! 3PH4SR, 2,3-dihydro-3-phenyl-2-oxo-4(1H)pyrimidinethione; from CG2R63 CG2R62 NG2R61 SG2D1, YTS2; isg
CG2R63 NG2R61 NG2R61 SG2D1     84.0000  0     0.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg
CG2R63 NG2R61 NG2R67 SG2D1     84.0000  0     0.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from CG2R63 NG2R61 NG2R61 SG2D1, YTS2; isg
CG2R64 CG2R61 NG2R60 NG2S1     19.0000  0     0.00 ! 2AMP, 2-acetamide pyridine,xxwy
CG2R64 CG2R62 NG2R62 NG2S3     60.0000  0     0.00 ! NA C
CG2R64 CG2RC0 NG2R62 NG2S3     40.0000  0     0.00 ! NA A
CG2R64 NG2R61 NG2R62 NG2S3     40.0000  0     0.00 ! NA G
CG2R64 CG2R62 NG2R62 NG301     40.0000  0     0.00 ! TMC, yxu
CG2R64 CG2RC0 NG2R62 NG301     40.0000  0     0.00 ! M6A, yxu
NG2O1  OG2N1  OG2N1  CG324     53.6000  0     0.00 ! NIPR, nitropropane, abar
NG2O1  OG2N1  OG2N1  CG334     50.8000  0     0.00 ! NIME, nitromethane, abar
NG2S3  HGP4   HGP4   CG2R61    -2.5000  0     0.00 ! -2.0 PYRIDINE aminopyridine 11/10 kevo: sic! Compensates for in-plane force from CG2R61 CG2R61 NG2S3 HGP4
NG2S3  HGP4   HGP4   CG2R64     9.0000  0     0.00 ! NA GUA ADE CYT; from artificially planar 2APY, 2-aminopyridine parameter set (12/2010); xxwy & kevo

!Following lines added from toppar_water_ions_1.inp
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types           Kpsi                   psi0
!

!Following lines added from toppar_all36_lipid_prot_1.inp

CL   X    X   CTL2    96.0000         0      0.0000 ! from, CC   X    X    CT2
C    O    NH1 CTL2    96.0000         0      0.0000 ! from, CC   X    X    CT2 
!Following lines added from par_all36_prot_arg0.prm
!atom types           Kpsi                   psi0
!methylguanidine
CRN1   NRN2   NRN2   NRC4    170.0000  1   180.00 ! MGU1, methylguanidine
NRN2   HRM2   HRM2   CRN1     40.0000  1   180.00 ! MGU1, methylguanidine
!
CRN1   NRN2   NRC4   NRN1    170.0000  1   180.00 ! MGU2, methylguanidine2
NRN1   CR33   CRN1   HRM1     60.0000  1   180.00 ! MGU2, methylguanidine2
!transferred parameters
CRN1   NRC4   NRN2   NRN1    170.0000  1   180.00 ! MGU1, methylguanidine
NRN1   CT2    CRN1   HRM1     60.0000  1   180.00 ! MGU2, methylguanidine2
!end methylguanidine

CMAP
!Following lines added from par_all36m_prot.prm
! 2D grid correction data. 
! Finalfix3, Feig/Best/MacKerell 2010

! Jing Huang/Alex MacKerell adjustments to correct for 
! oversampling of alpha L conformation.  2016/1

! alanine map
C    NH1  CT1  C    NH1  CT1  C    NH1   24

! insertion 1
!-180
    0.13     0.77     0.97     1.25     2.12
    2.72     2.09     1.79     0.78    -0.69
    1.00    -2.20    -4.83    -4.82    -4.91
   -3.59    -2.77    -2.78    -2.45    -2.35
   -2.34    -1.52    -0.95    -0.04

!-165
   -0.13     1.38     1.58     1.87     2.40
    2.49     2.44     1.93     1.09     0.64
    0.26    -2.80    -4.01    -4.14    -3.42
   -2.60    -2.30    -1.50    -1.10    -0.86
   -0.64    -0.21    -1.08    -1.12

!-150
    0.08     1.42     1.62     2.05     2.65
    2.72     2.32     1.99     1.56     2.46
   -0.23    -1.82    -2.58    -3.01    -2.55
   -1.89    -1.35    -0.73     0.07    -0.23
   -0.77    -1.28    -1.29    -0.82

!-135
    0.93     1.52     2.24     2.55     3.11
    2.92     2.46     2.19     2.06     1.85
    0.12    -1.18    -2.00    -2.28    -1.96
   -1.34    -0.93     0.02     0.31    -0.52
   -1.15    -0.98    -0.57    -0.44

!-120
    1.36     1.96     2.70     3.04     3.70
    3.56     2.64     2.77     2.72     1.63
    0.71    -0.79    -2.12    -2.63    -1.80
   -0.43    -0.06     0.44     0.91    -0.55
   -0.97    -0.86    -0.25     0.45

!-105
    2.05     2.54     2.82     3.09     3.37
    3.55     3.07     2.90     2.96     2.12
    0.91    -0.82    -2.09    -2.24    -1.46
    0.21     0.08     0.77     1.04    -0.12
   -0.32    -0.16     0.31     0.73

!-90
    1.45     2.75     2.74     3.16     3.45
    3.34     3.18     3.90     3.34     2.44
    0.91    -0.61    -1.51    -1.62    -0.96
   -0.02     0.42     0.91     0.46     0.15
   -0.07     0.02     0.28     0.75

!-75
    1.38     3.35     2.35     3.06     3.81
    3.70     3.58     4.21     3.54     1.69
    0.10    -0.68    -0.12    -0.43    -0.60
    0.23     0.42     0.30     0.55     0.19
   -0.25    -0.19    -0.25     0.47

!-60
    0.24     1.23     1.72     3.17     4.21
    4.39     4.28     3.67     2.27    -0.48
   -0.41    -0.04    -0.36    -0.82    -0.17
    0.14     0.27     0.32     0.31    -0.67
   -0.95    -1.53    -1.48    -0.20

!-45
   -1.18     0.08     2.35     4.21     5.38
    5.39     4.38     2.46     1.12     0.11
    0.01    -0.15    -0.80    -0.58     0.08
    0.27    -0.05     0.38     0.25    -0.89
   -1.58    -1.95    -1.98    -2.00

!-30
   -1.17     1.07     4.18     6.74     6.07
    4.81     2.78     1.32     0.77    -0.01
    0.28    -0.71     1.31     1.52     1.92
    2.22     0.19     0.53     0.33    -1.60
   -2.85    -3.55    -3.28    -2.66

!-15
    0.29     5.59     3.73     3.22     3.27
    2.52     1.59     1.38     0.86     0.66
    1.62     0.85     0.51     0.74     1.02
    1.62    -0.34     0.18    -0.61    -2.56
   -3.79    -3.81    -3.16    -1.75

!0
    2.83     0.79     0.32     0.48     0.63
    0.98     1.24     1.67     1.65     2.52
    1.61     0.78     0.12     0.07     0.12
   -1.57    -1.21    -1.93    -2.60    -3.79
   -3.93    -3.62    -2.68    -0.92

!15
   -0.78    -1.91    -2.05    -1.85    -1.05
    0.18     1.68     2.22     1.36     2.45
    1.44     0.68    -0.24    -0.54    -0.79
   -2.18    -3.21    -4.35    -3.94    -3.91
   -3.46    -2.77     1.76     0.31

!30
   -2.96    -3.48    -3.44    -2.40    -1.13
    0.34     1.43     1.39     0.97     2.46
    1.52     0.55    -0.41    -1.48    -3.58
   -4.13    -4.56    -4.44    -3.58    -2.96
   -1.96    -1.07    -1.60    -2.45

!45
   -4.02    -3.84    -3.37    -2.33    -0.98
    0.36     0.81     0.75     0.50     1.90
    0.77    -0.42    -3.29    -3.91    -4.52
   -4.89    -3.85    -4.15    -2.67    -2.37
   -2.86    -3.42    -3.67    -3.60

!60
   -3.35    -2.98    -2.32    -1.24    -0.26
    0.72     0.67     0.44     2.40     1.63
   -2.01    -3.31    -3.99    -4.53    -4.85
   -3.77    -3.94    -3.89    -2.61    -3.51
   -3.76    -3.64    -3.45    -3.34

!75
   -2.25    -1.64    -1.01     0.04     0.64
    0.82     0.52    -0.01    -0.37    -1.19
   -2.39    -3.38    -4.50    -5.59    -5.51
   -4.94    -3.83    -3.84    -3.70    -4.15
   -4.17    -3.73    -3.74    -2.62

!90
   -1.72    -1.18    -0.43     0.28     0.81
    0.80     0.48    -0.34    -0.79    -1.77
   -2.81    -3.80    -5.22    -6.28    -6.58
   -5.64    -5.06    -4.02    -4.15    -4.47
   -4.10    -3.77    -3.16    -2.65

!105
   -1.85    -1.09    -0.45     0.13     1.01
    0.88     0.49    -0.22    -0.86    -1.68
   -3.01    -4.13    -5.99    -6.86    -6.83
   -5.85    -3.86    -4.86    -4.91    -4.72
   -4.60    -4.09    -3.27    -2.41

!120
   -1.97    -1.12    -0.54    -0.15     0.76
    1.04     0.76     0.31    -0.33    -1.87
   -3.37    -5.01    -6.12    -7.05    -6.98
   -3.70    -4.51    -5.09    -5.42    -4.85
   -4.44    -4.00    -3.42    -2.75

!135
   -2.11    -1.17    -0.32    -0.01     0.32
    1.09     0.94     0.63    -0.17    -1.83
   -3.47    -4.95    -6.11    -1.92    -4.05
   -5.00    -5.00    -4.84    -4.89    -4.30
   -4.49    -4.44    -4.16    -3.18

!150
   -1.76    -0.40     0.02     0.36     0.63
    1.26     1.36     0.95    -0.07    -1.48
   -3.15     1.84    -1.76    -5.09    -5.74
   -5.39    -4.78    -4.19    -4.12    -4.04
   -4.13    -4.03    -4.03    -2.94

!165
   -0.81    -0.07     0.38     0.54     1.28
    1.64     1.70     1.52     0.63    -1.09
   -2.74    -0.74    -4.56    -6.41    -5.89
   -5.14    -4.19    -3.67    -3.84    -3.56
   -3.55    -3.25    -2.75    -1.81


! alanine before proline map

C    NH1  CT1  C    NH1  CT1  C    N     24

! insertion 2
!-180
    0.13     0.77     0.97     1.25     2.12
    2.72     2.09     1.79     0.78    -0.69
    1.00    -2.20    -4.83    -4.82    -4.91
   -3.59    -2.77    -2.78    -2.45    -2.35
   -2.34    -1.52    -0.95    -0.04

!-165
   -0.13     1.38     1.58     1.87     2.40
    2.49     2.44     1.93     1.09     0.64
    0.26    -2.80    -4.01    -4.14    -3.42
   -2.60    -2.30    -1.50    -1.10    -0.86
   -0.64    -0.21    -1.08    -1.12

!-150
    0.08     1.42     1.62     2.05     2.65
    2.72     2.32     1.99     1.56     2.46
   -0.23    -1.82    -2.58    -3.01    -2.55
   -1.89    -1.35    -0.73     0.07    -0.23
   -0.77    -1.28    -1.29    -0.82

!-135
    0.93     1.52     2.24     2.55     3.11
    2.92     2.46     2.19     2.06     1.85
    0.12    -1.18    -2.00    -2.28    -1.96
   -1.34    -0.93     0.02     0.31    -0.52
   -1.15    -0.98    -0.57    -0.44

!-120
    1.36     1.96     2.70     3.04     3.70
    3.56     2.64     2.77     2.72     1.63
    0.71    -0.79    -2.12    -2.63    -1.80
   -0.43    -0.06     0.44     0.91    -0.55
   -0.97    -0.86    -0.25     0.45

!-105
    2.05     2.54     2.82     3.09     3.37
    3.55     3.07     2.90     2.96     2.12
    0.91    -0.82    -2.09    -2.24    -1.46
    0.21     0.08     0.77     1.04    -0.12
   -0.32    -0.16     0.31     0.73

!-90
    1.45     2.75     2.74     3.16     3.45
    3.34     3.18     3.90     3.34     2.44
    0.91    -0.61    -1.51    -1.62    -0.96
   -0.02     0.42     0.91     0.46     0.15
   -0.07     0.02     0.28     0.75

!-75
    1.38     3.35     2.35     3.06     3.81
    3.70     3.58     4.21     3.54     1.69
    0.10    -0.68    -0.12    -0.43    -0.60
    0.23     0.42     0.30     0.55     0.19
   -0.25    -0.19    -0.25     0.47

!-60
    0.24     1.23     1.72     3.17     4.21
    4.39     4.28     3.67     2.27    -0.48
   -0.41    -0.04    -0.36    -0.82    -0.17
    0.14     0.27     0.32     0.31    -0.67
   -0.95    -1.53    -1.48    -0.20

!-45
   -1.18     0.08     2.35     4.21     5.38
    5.39     4.38     2.46     1.12     0.11
    0.01    -0.15    -0.80    -0.58     0.08
    0.27    -0.05     0.38     0.25    -0.89
   -1.58    -1.95    -1.98    -2.00

!-30
   -1.17     1.07     4.18     6.74     6.07
    4.81     2.78     1.32     0.77    -0.01
    0.28    -0.71     1.31     1.52     1.92
    2.22     0.19     0.53     0.33    -1.60
   -2.85    -3.55    -3.28    -2.66

!-15
    0.29     5.59     3.73     3.22     3.27
    2.52     1.59     1.38     0.86     0.66
    1.62     0.85     0.51     0.74     1.02
    1.62    -0.34     0.18    -0.61    -2.56
   -3.79    -3.81    -3.16    -1.75

!0
    2.83     0.79     0.32     0.48     0.63
    0.98     1.24     1.67     1.65     2.52
    1.61     0.78     0.12     0.07     0.12
   -1.57    -1.21    -1.93    -2.60    -3.79
   -3.93    -3.62    -2.68    -0.92

!15
   -0.78    -1.91    -2.05    -1.85    -1.05
    0.18     1.68     2.22     1.36     2.45
    1.44     0.68    -0.24    -0.54    -0.79
   -2.18    -3.21    -4.35    -3.94    -3.91
   -3.46    -2.77     1.76     0.31

!30
   -2.96    -3.48    -3.44    -2.40    -1.13
    0.34     1.43     1.39     0.97     2.46
    1.52     0.55    -0.41    -1.48    -3.58
   -4.13    -4.56    -4.44    -3.58    -2.96
   -1.96    -1.07    -1.60    -2.45

!45
   -4.02    -3.84    -3.37    -2.33    -0.98
    0.36     0.81     0.75     0.50     1.90
    0.77    -0.42    -3.29    -3.91    -4.52
   -4.89    -3.85    -4.15    -2.67    -2.37
   -2.86    -3.42    -3.67    -3.60

!60
   -3.35    -2.98    -2.32    -1.24    -0.26
    0.72     0.67     0.44     2.40     1.63
   -2.01    -3.31    -3.99    -4.53    -4.85
   -3.77    -3.94    -3.89    -2.61    -3.51
   -3.76    -3.64    -3.45    -3.34

!75
   -2.25    -1.64    -1.01     0.04     0.64
    0.82     0.52    -0.01    -0.37    -1.19
   -2.39    -3.38    -4.50    -5.59    -5.51
   -4.94    -3.83    -3.84    -3.70    -4.15
   -4.17    -3.73    -3.74    -2.62

!90
   -1.72    -1.18    -0.43     0.28     0.81
    0.80     0.48    -0.34    -0.79    -1.77
   -2.81    -3.80    -5.22    -6.28    -6.58
   -5.64    -5.06    -4.02    -4.15    -4.47
   -4.10    -3.77    -3.16    -2.65

!105
   -1.85    -1.09    -0.45     0.13     1.01
    0.88     0.49    -0.22    -0.86    -1.68
   -3.01    -4.13    -5.99    -6.86    -6.83
   -5.85    -3.86    -4.86    -4.91    -4.72
   -4.60    -4.09    -3.27    -2.41

!120
   -1.97    -1.12    -0.54    -0.15     0.76
    1.04     0.76     0.31    -0.33    -1.87
   -3.37    -5.01    -6.12    -7.05    -6.98
   -3.70    -4.51    -5.09    -5.42    -4.85
   -4.44    -4.00    -3.42    -2.75

!135
   -2.11    -1.17    -0.32    -0.01     0.32
    1.09     0.94     0.63    -0.17    -1.83
   -3.47    -4.95    -6.11    -1.92    -4.05
   -5.00    -5.00    -4.84    -4.89    -4.30
   -4.49    -4.44    -4.16    -3.18

!150
   -1.76    -0.40     0.02     0.36     0.63
    1.26     1.36     0.95    -0.07    -1.48
   -3.15     1.84    -1.76    -5.09    -5.74
   -5.39    -4.78    -4.19    -4.12    -4.04
   -4.13    -4.03    -4.03    -2.94

!165
   -0.81    -0.07     0.38     0.54     1.28
    1.64     1.70     1.52     0.63    -1.09
   -2.74    -0.74    -4.56    -6.41    -5.89
   -5.14    -4.19    -3.67    -3.84    -3.56
   -3.55    -3.25    -2.75    -1.81


! proline 
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
C    N    CP1  C    N    CP1    C    NH1 24

! phi = -180 
     2.973500      3.348200      3.062900      2.113400      1.040500 
     0.770600      0.785200      0.263300     -0.479000     -0.583000 
    -0.463800     -0.292600      0.000000      0.259100      0.177100 
    -0.151200     -0.173500      0.211700      0.348900     -0.135600 
    -0.950000     -1.256600     -0.292800      1.560000 

! phi = -165 
     5.674100      6.011400      5.562700      4.467300      3.390800 
     3.008800      2.848600      2.311200      1.661400      1.468400 
     1.142700      1.437400      2.113200      2.799500      2.989100 
     2.869000      3.016100      3.328500      3.232900      2.547600 
     1.647200      1.422700      2.517100      4.339800 

! phi = -150 
     6.752800      6.973200      6.444300      5.389800      4.438600 
     4.046000      3.832800      3.442400      3.303500      3.010000 
     2.838100      3.162200      3.778300      4.362800      4.603600 
     4.546200      4.702100      4.837200      4.549500      3.849600 
     3.099200      3.031800      4.060200      5.624800 

! phi = -135 
     7.627800      8.153400      7.342500      5.893500      4.799200 
     4.433400      4.551500      4.442800      2.222200      0.776300 
     0.790000      2.152300      3.932900      5.274900      5.830800 
     5.988600      5.588500      5.211000      4.918000      4.292100 
     3.495500      3.449800      4.617700      6.311700 

! phi = -120 
     8.115600      8.477200      7.754300      6.585000      5.537900 
     4.964300      4.929000      4.421200      2.336100      1.257800 
     1.769300      3.359900      5.018000      6.055500      6.217600 
     5.726100      5.512200      5.820200      5.716700      4.872300 
     4.066800      4.094600      5.284900      6.931500 

! phi = -105 
     9.249700      9.483000      8.668500      7.525300      7.003200 
     6.834600      6.822100      5.287600      3.320600      2.640300 
     3.464800      5.100300      6.537600      6.885600      5.842000 
     5.248700      5.540200      6.652400      7.196700      6.625400 
     5.710100      5.581700      6.651500      8.192800 

! phi = -90 
     9.335600      9.208000      8.564600      8.010200      7.885100 
     8.212200      8.737100      8.429100      7.306500      6.474200 
     6.651300      7.484700      8.195300      8.295000      7.407200 
     6.529900      6.242000      6.227500      6.347300      6.449700 
     6.404700      6.579300      7.391700      8.570700 

! phi = -75 
    10.955200     11.455400     11.173300     10.428700     10.062400 
    10.044500      9.279600      6.965100      5.361500      5.102700 
     6.267600      7.871600      8.009800      7.104500      6.616400 
     6.733700      7.504000      8.664700      9.282800      8.795900 
     7.872500      7.612400      8.498100      9.894000 

! phi = -60 
     8.422900      8.529200      8.608500      9.306400     10.239400 
    11.025900     11.510800      9.283500      7.566000      6.624600 
     7.038700      8.222400      8.786400      8.512000      8.103500 
     7.988200      8.192900      8.291000      8.055600      7.436800 
     6.651800      6.317000      6.802500      7.746300 

! phi = -45 
     6.913200      7.937400      8.610800      9.316600      9.388500 
     9.408400      8.828800      7.297900      5.456400      4.742700 
     5.793100      7.118800      7.565400      7.598500      7.438700 
     7.512500      7.878100      8.082200      7.642700      6.320500 
     4.680400      3.830500      4.215800      5.435200 

! phi = -30 
     5.466700      7.116000      8.908800      8.347200      7.413500 
     7.047000      6.031600      4.193100      2.674800      3.023700 
     4.485300      5.451700      6.214900      6.422600      6.229300 
     6.191100      6.488900      6.646400      5.833400      3.751300 
     1.719800      1.064900      1.955800      3.860800 

! phi = -15 
     3.061500      5.603800     12.179500      6.295200      5.323400 
     4.826500      3.705600      2.461500      2.291600      3.145900 
     3.562100      4.443600      5.337500      5.728800      5.694800 
     5.641600      5.943300      6.169000      4.759500      2.569400 
     1.357100      1.669800      3.212300      5.031900 

! phi = 0 
     8.085900      8.051100      5.023600      3.450800      2.836100 
     2.192500      1.566200      1.456300      2.039300      1.945200 
     2.188400      2.921300      3.467500      3.543500      3.374500 
     3.472300      4.069900      3.615600      2.082200      0.958600 
     0.792600      1.494200      2.794900      4.853100 

! phi = 15 
     6.639500      5.177400      3.252300      1.952700      1.078400 
     0.888300      1.505400      2.442300      2.178600      1.578600 
     1.777400      2.395400      2.820200      2.795200      2.662400 
     2.917100      2.562100      1.557900      1.322300      1.631400 
     2.051200      2.555600      3.039100      4.915000 

! phi = 30 
     7.548800      5.095500      2.747000      0.955200      0.444500 
     1.318700      2.733300      3.223200      2.565500      2.150900 
     2.394400      2.939300      3.266000      3.210000      3.113400 
     2.491300      0.978300      0.815300      1.522700      2.055600 
     2.199900      2.327600      3.474200      7.977800 

! phi = 45 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 60 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 75 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 90 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 105 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 120 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 135 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 150 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 165 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

!2 adjacent prolines
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
C    N    CP1  C    N    CP1    C    N 24

! phi = -180 
     2.973500      3.348200      3.062900      2.113400      1.040500 
     0.770600      0.785200      0.263300     -0.479000     -0.583000 
    -0.463800     -0.292600      0.000000      0.259100      0.177100 
    -0.151200     -0.173500      0.211700      0.348900     -0.135600 
    -0.950000     -1.256600     -0.292800      1.560000 

! phi = -165 
     5.674100      6.011400      5.562700      4.467300      3.390800 
     3.008800      2.848600      2.311200      1.661400      1.468400 
     1.142700      1.437400      2.113200      2.799500      2.989100 
     2.869000      3.016100      3.328500      3.232900      2.547600 
     1.647200      1.422700      2.517100      4.339800 

! phi = -150 
     6.752800      6.973200      6.444300      5.389800      4.438600 
     4.046000      3.832800      3.442400      3.303500      3.010000 
     2.838100      3.162200      3.778300      4.362800      4.603600 
     4.546200      4.702100      4.837200      4.549500      3.849600 
     3.099200      3.031800      4.060200      5.624800 

! phi = -135 
     7.627800      8.153400      7.342500      5.893500      4.799200 
     4.433400      4.551500      4.442800      2.222200      0.776300 
     0.790000      2.152300      3.932900      5.274900      5.830800 
     5.988600      5.588500      5.211000      4.918000      4.292100 
     3.495500      3.449800      4.617700      6.311700 

! phi = -120 
     8.115600      8.477200      7.754300      6.585000      5.537900 
     4.964300      4.929000      4.421200      2.336100      1.257800 
     1.769300      3.359900      5.018000      6.055500      6.217600 
     5.726100      5.512200      5.820200      5.716700      4.872300 
     4.066800      4.094600      5.284900      6.931500 

! phi = -105 
     9.249700      9.483000      8.668500      7.525300      7.003200 
     6.834600      6.822100      5.287600      3.320600      2.640300 
     3.464800      5.100300      6.537600      6.885600      5.842000 
     5.248700      5.540200      6.652400      7.196700      6.625400 
     5.710100      5.581700      6.651500      8.192800 

! phi = -90 
     9.335600      9.208000      8.564600      8.010200      7.885100 
     8.212200      8.737100      8.429100      7.306500      6.474200 
     6.651300      7.484700      8.195300      8.295000      7.407200 
     6.529900      6.242000      6.227500      6.347300      6.449700 
     6.404700      6.579300      7.391700      8.570700 

! phi = -75 
    10.955200     11.455400     11.173300     10.428700     10.062400 
    10.044500      9.279600      6.965100      5.361500      5.102700 
     6.267600      7.871600      8.009800      7.104500      6.616400 
     6.733700      7.504000      8.664700      9.282800      8.795900 
     7.872500      7.612400      8.498100      9.894000 

! phi = -60 
     8.422900      8.529200      8.608500      9.306400     10.239400 
    11.025900     11.510800      9.283500      7.566000      6.624600 
     7.038700      8.222400      8.786400      8.512000      8.103500 
     7.988200      8.192900      8.291000      8.055600      7.436800 
     6.651800      6.317000      6.802500      7.746300 

! phi = -45 
     6.913200      7.937400      8.610800      9.316600      9.388500 
     9.408400      8.828800      7.297900      5.456400      4.742700 
     5.793100      7.118800      7.565400      7.598500      7.438700 
     7.512500      7.878100      8.082200      7.642700      6.320500 
     4.680400      3.830500      4.215800      5.435200 

! phi = -30 
     5.466700      7.116000      8.908800      8.347200      7.413500 
     7.047000      6.031600      4.193100      2.674800      3.023700 
     4.485300      5.451700      6.214900      6.422600      6.229300 
     6.191100      6.488900      6.646400      5.833400      3.751300 
     1.719800      1.064900      1.955800      3.860800 

! phi = -15 
     3.061500      5.603800     12.179500      6.295200      5.323400 
     4.826500      3.705600      2.461500      2.291600      3.145900 
     3.562100      4.443600      5.337500      5.728800      5.694800 
     5.641600      5.943300      6.169000      4.759500      2.569400 
     1.357100      1.669800      3.212300      5.031900 

! phi = 0 
     8.085900      8.051100      5.023600      3.450800      2.836100 
     2.192500      1.566200      1.456300      2.039300      1.945200 
     2.188400      2.921300      3.467500      3.543500      3.374500 
     3.472300      4.069900      3.615600      2.082200      0.958600 
     0.792600      1.494200      2.794900      4.853100 

! phi = 15 
     6.639500      5.177400      3.252300      1.952700      1.078400 
     0.888300      1.505400      2.442300      2.178600      1.578600 
     1.777400      2.395400      2.820200      2.795200      2.662400 
     2.917100      2.562100      1.557900      1.322300      1.631400 
     2.051200      2.555600      3.039100      4.915000 

! phi = 30 
     7.548800      5.095500      2.747000      0.955200      0.444500 
     1.318700      2.733300      3.223200      2.565500      2.150900 
     2.394400      2.939300      3.266000      3.210000      3.113400 
     2.491300      0.978300      0.815300      1.522700      2.055600 
     2.199900      2.327600      3.474200      7.977800 

! phi = 45 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 60 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 75 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 90 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 105 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 120 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 135 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 150 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! phi = 165 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000      0.000000 
     0.000000      0.000000      0.000000      0.000000 

! glycine map 
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
C    NH1  CT2  C    NH1  CT2  C    NH1   24

! phi = -180 
     0.235350      0.182300      0.177200      0.396800      0.859400 
     1.489700      2.092500      2.297700      1.808600      0.696200 
    -0.563300     -1.432700     -1.015100      1.426300     -0.564300 
     0.696200      1.808200      2.301700      2.092600      1.489100 
     0.859500      0.396900      0.176900      0.182400 

! phi = -165 
     0.020100     -0.203800     -0.269700      0.014200      0.620800 
     1.392400      2.046200      2.188200      1.683900      0.688500 
    -0.373700     -0.703500      0.837800      3.704000     -0.730100 
     0.594100      1.713100      2.205800      2.026400      1.529800 
     1.027400      0.623800      0.348400      0.182800 

! phi = -150 
    -0.533600     -0.807400     -0.804600     -0.379800      0.365300 
     1.168000      1.641000      1.618100      1.302200      0.615100 
     0.065700      0.738500      2.959500     -2.036600     -0.934600 
     0.407900      1.517000      1.984800      1.833100      1.435200 
     0.995600      0.562200      0.150600     -0.209000 

! phi = -135 
    -1.208500     -1.429400     -1.319200     -0.817500     -0.112400 
     0.454400      0.737600      0.879300      0.850100      0.670300 
     0.943500     -2.651200     -2.829400     -2.199100     -1.065700 
     0.279600      1.322000      1.668300      1.521300      1.193900 
     0.765300      0.246000     -0.315500     -0.823200 

! phi = -120 
    -1.789100     -1.965500     -1.860700     -1.447900     -0.896500 
    -0.401000     -0.015100      0.321300      0.634600      0.976300 
    -1.977500     -2.883200     -2.848500     -2.137900     -0.960300 
     0.308700      1.098100      1.245300      1.133600      0.881800 
     0.448200     -0.153900     -0.823700     -1.404300 

! phi = -105 
    -2.246700     -2.487000     -2.473700     -2.135600     -1.577700 
    -0.980600     -0.429100      0.144700      0.734000     -0.918300 
    -2.299200     -2.882200     -2.668600     -1.847100     -0.719800 
     0.107000      0.496000      0.553500      0.584300      0.494000 
     0.098300     -0.529800     -1.237900     -1.840100 

! phi = -90 
    -2.851100     -3.181100     -3.199500     -2.785300     -2.054300 
    -1.242900     -0.476500      0.288100     -0.045300     -1.470600 
    -2.558800     -2.869400     -2.450300     -1.582200     -0.930800 
    -0.426400     -0.022700      0.000000     -0.097400     -0.136100 
    -0.439600     -1.038600     -1.741000     -2.373200 

! phi = -75 
    -3.961800     -4.268200     -4.109000     -3.364700     -2.252200 
    -1.140400     -0.209800      0.487300     -0.746200     -2.127700 
    -2.932100     -2.898500     -2.247900     -1.730400     -1.177200 
    -0.448200      0.034900     -0.073300     -0.531600     -0.933300 
    -1.360700     -2.009200     -2.745700     -3.424900 

! phi = -60 
    -5.408000     -5.355100     -4.640100     -3.283200     -1.710200 
    -0.423800      0.354400     -0.103700     -1.577700     -2.828300 
    -3.151200     -2.649200     -2.183000     -1.761200     -0.981700 
    -0.174700      0.262600      0.039200     -0.663000     -1.530700 
    -2.478200     -3.465600     -4.334200     -5.011200 

! phi = -45 
    -6.093200     -5.298400     -3.816620     -1.922530     -0.196160 
     0.768200      0.568500     -0.831300     -2.343900     -3.037100 
    -2.663700     -2.191100     -2.022900     -1.438500     -0.649000 
     0.077000      0.441500      0.257500     -0.491100     -1.820600 
    -3.473100     -4.895200     -5.790700     -6.205900 

! phi = -30 
    -5.258225     -3.675795     -1.631110      0.430085      1.496470 
     0.318200     -0.555100     -1.695500     -2.434200     -2.192600 
    -1.691300     -1.890000     -1.708500     -1.206300     -0.567400 
     0.054300      0.497200      0.599600     -0.171000     -2.137600 
    -4.237000     -5.584100     -6.135100     -6.067000 

! phi = -15 
    -3.161820     -0.902080      1.432450     -1.452885     -1.560780 
    -1.665600     -1.783100     -1.755100     -1.329300     -0.731100 
    -1.317000     -1.662800     -1.601200     -1.294900     -0.817300 
    -0.197100      0.549500      0.850400     -0.689700     -2.819900 
    -4.393000     -5.111500     -5.205690     -4.654785 

! phi = 0 
     0.034035     -2.349860     -3.412065     -3.620070     -3.450950 
    -2.875650     -1.787800     -0.541250      0.410450     -0.372500 
    -1.126850     -1.498450     -1.608700     -1.498450     -1.126850 
    -0.372500      0.410450     -0.541250     -1.787800     -2.875650 
    -3.450950     -3.620070     -3.412065     -2.349860 

! phi = 15 
    -3.162345     -4.654785     -5.205690     -5.111500     -4.393000 
    -2.819900     -0.689700      0.850400      0.549500     -0.197100 
    -0.817300     -1.294900     -1.601200     -1.662800     -1.317000 
    -0.731100     -1.329300     -1.755100     -1.783100     -1.665600 
    -1.560780     -1.452885      1.432450     -0.902080 

! phi = 30 
    -5.258220     -6.067000     -6.135100     -5.584100     -4.237000 
    -2.137600     -0.171000      0.599600      0.497200      0.054300 
    -0.567400     -1.206300     -1.708500     -1.890000     -1.691300 
    -2.192600     -2.434200     -1.695500     -0.555100      0.318200 
     1.496470      0.430085     -1.631110     -3.675795 

! phi = 45 
    -6.093300     -6.205900     -5.790700     -4.895200     -3.473100 
    -1.820600     -0.491100      0.257500      0.441500      0.077000 
    -0.649000     -1.438500     -2.022900     -2.191100     -2.663700 
    -3.037100     -2.343900     -0.831300      0.568500      0.768200 
    -0.196160     -1.922530     -3.816620     -5.298400 

! phi = 60 
    -5.407500     -5.011200     -4.334200     -3.465600     -2.478200 
    -1.530700     -0.663000      0.039200      0.262600     -0.174700 
    -0.981700     -1.761200     -2.183000     -2.649200     -3.151200 
    -2.828300     -1.577700     -0.103700      0.354400     -0.423800 
    -1.710200     -3.283200     -4.640100     -5.355100 

! phi = 75 
    -3.961900     -3.424900     -2.745700     -2.009200     -1.360700 
    -0.933300     -0.531600     -0.073300      0.034900     -0.448200 
    -1.177200     -1.730400     -2.247900     -2.898500     -2.932100 
    -2.127700     -0.746200      0.487300     -0.209800     -1.140400 
    -2.252200     -3.364700     -4.109000     -4.268200 

! phi = 90 
    -2.854500     -2.373200     -1.741000     -1.038600     -0.439600 
    -0.136100     -0.097400      0.000000     -0.022700     -0.426400 
    -0.930800     -1.582200     -2.450300     -2.869400     -2.558800 
    -1.470600     -0.045300      0.288100     -0.476500     -1.242900 
    -2.054300     -2.785300     -3.199500     -3.181100 

! phi = 105 
    -2.246400     -1.840100     -1.237900     -0.529800      0.098300 
     0.494000      0.584300      0.553500      0.496000      0.107000 
    -0.719800     -1.847100     -2.668600     -2.882200     -2.299200 
    -0.918300      0.734000      0.144700     -0.429100     -0.980600 
    -1.577700     -2.135600     -2.473700     -2.487000 

! phi = 120 
    -1.788800     -1.404300     -0.823700     -0.153900      0.448200 
     0.881800      1.133600      1.245300      1.098100      0.308700 
    -0.960300     -2.137900     -2.848500     -2.883200     -1.977500 
     0.976300      0.634600      0.321300     -0.015100     -0.401000 
    -0.896500     -1.447900     -1.860700     -1.965500 

! phi = 135 
    -1.208900     -0.823200     -0.315500      0.246000      0.765300 
     1.193900      1.521300      1.668300      1.322000      0.279600 
    -1.065700     -2.199100     -2.829400     -2.651200      0.943500 
     0.670300      0.850100      0.879300      0.737600      0.454400 
    -0.112400     -0.817500     -1.319200     -1.429400 

! phi = 150 
    -0.533400     -0.209000      0.150600      0.562200      0.995600 
     1.435200      1.833100      1.984800      1.517000      0.407900 
    -0.934600     -2.036600      2.959500      0.738500      0.065700 
     0.615100      1.302200      1.618100      1.641000      1.168000 
     0.365300     -0.379800     -0.804600     -0.807400 

! phi = 165 
     0.019900      0.182800      0.348400      0.623800      1.027400 
     1.529800      2.026400      2.205800      1.713100      0.594100 
    -0.730100      3.704000      0.837800     -0.703500     -0.373700 
     0.688500      1.683900      2.188200      2.046200      1.392400 
     0.620800      0.014200     -0.269700     -0.203800 

! glycine before proline map: use glycine map
! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
C    NH1  CT2  C    NH1  CT2  C    N   24

! phi = -180 
     0.235350      0.182300      0.177200      0.396800      0.859400 
     1.489700      2.092500      2.297700      1.808600      0.696200 
    -0.563300     -1.432700     -1.015100      1.426300     -0.564300 
     0.696200      1.808200      2.301700      2.092600      1.489100 
     0.859500      0.396900      0.176900      0.182400 

! phi = -165 
     0.020100     -0.203800     -0.269700      0.014200      0.620800 
     1.392400      2.046200      2.188200      1.683900      0.688500 
    -0.373700     -0.703500      0.837800      3.704000     -0.730100 
     0.594100      1.713100      2.205800      2.026400      1.529800 
     1.027400      0.623800      0.348400      0.182800 

! phi = -150 
    -0.533600     -0.807400     -0.804600     -0.379800      0.365300 
     1.168000      1.641000      1.618100      1.302200      0.615100 
     0.065700      0.738500      2.959500     -2.036600     -0.934600 
     0.407900      1.517000      1.984800      1.833100      1.435200 
     0.995600      0.562200      0.150600     -0.209000 

! phi = -135 
    -1.208500     -1.429400     -1.319200     -0.817500     -0.112400 
     0.454400      0.737600      0.879300      0.850100      0.670300 
     0.943500     -2.651200     -2.829400     -2.199100     -1.065700 
     0.279600      1.322000      1.668300      1.521300      1.193900 
     0.765300      0.246000     -0.315500     -0.823200 

! phi = -120 
    -1.789100     -1.965500     -1.860700     -1.447900     -0.896500 
    -0.401000     -0.015100      0.321300      0.634600      0.976300 
    -1.977500     -2.883200     -2.848500     -2.137900     -0.960300 
     0.308700      1.098100      1.245300      1.133600      0.881800 
     0.448200     -0.153900     -0.823700     -1.404300 

! phi = -105 
    -2.246700     -2.487000     -2.473700     -2.135600     -1.577700 
    -0.980600     -0.429100      0.144700      0.734000     -0.918300 
    -2.299200     -2.882200     -2.668600     -1.847100     -0.719800 
     0.107000      0.496000      0.553500      0.584300      0.494000 
     0.098300     -0.529800     -1.237900     -1.840100 

! phi = -90 
    -2.851100     -3.181100     -3.199500     -2.785300     -2.054300 
    -1.242900     -0.476500      0.288100     -0.045300     -1.470600 
    -2.558800     -2.869400     -2.450300     -1.582200     -0.930800 
    -0.426400     -0.022700      0.000000     -0.097400     -0.136100 
    -0.439600     -1.038600     -1.741000     -2.373200 

! phi = -75 
    -3.961800     -4.268200     -4.109000     -3.364700     -2.252200 
    -1.140400     -0.209800      0.487300     -0.746200     -2.127700 
    -2.932100     -2.898500     -2.247900     -1.730400     -1.177200 
    -0.448200      0.034900     -0.073300     -0.531600     -0.933300 
    -1.360700     -2.009200     -2.745700     -3.424900 

! phi = -60 
    -5.408000     -5.355100     -4.640100     -3.283200     -1.710200 
    -0.423800      0.354400     -0.103700     -1.577700     -2.828300 
    -3.151200     -2.649200     -2.183000     -1.761200     -0.981700 
    -0.174700      0.262600      0.039200     -0.663000     -1.530700 
    -2.478200     -3.465600     -4.334200     -5.011200 

! phi = -45 
    -6.093200     -5.298400     -3.816620     -1.922530     -0.196160 
     0.768200      0.568500     -0.831300     -2.343900     -3.037100 
    -2.663700     -2.191100     -2.022900     -1.438500     -0.649000 
     0.077000      0.441500      0.257500     -0.491100     -1.820600 
    -3.473100     -4.895200     -5.790700     -6.205900 

! phi = -30 
    -5.258225     -3.675795     -1.631110      0.430085      1.496470 
     0.318200     -0.555100     -1.695500     -2.434200     -2.192600 
    -1.691300     -1.890000     -1.708500     -1.206300     -0.567400 
     0.054300      0.497200      0.599600     -0.171000     -2.137600 
    -4.237000     -5.584100     -6.135100     -6.067000 

! phi = -15 
    -3.161820     -0.902080      1.432450     -1.452885     -1.560780 
    -1.665600     -1.783100     -1.755100     -1.329300     -0.731100 
    -1.317000     -1.662800     -1.601200     -1.294900     -0.817300 
    -0.197100      0.549500      0.850400     -0.689700     -2.819900 
    -4.393000     -5.111500     -5.205690     -4.654785 

! phi = 0 
     0.034035     -2.349860     -3.412065     -3.620070     -3.450950 
    -2.875650     -1.787800     -0.541250      0.410450     -0.372500 
    -1.126850     -1.498450     -1.608700     -1.498450     -1.126850 
    -0.372500      0.410450     -0.541250     -1.787800     -2.875650 
    -3.450950     -3.620070     -3.412065     -2.349860 

! phi = 15 
    -3.162345     -4.654785     -5.205690     -5.111500     -4.393000 
    -2.819900     -0.689700      0.850400      0.549500     -0.197100 
    -0.817300     -1.294900     -1.601200     -1.662800     -1.317000 
    -0.731100     -1.329300     -1.755100     -1.783100     -1.665600 
    -1.560780     -1.452885      1.432450     -0.902080 

! phi = 30 
    -5.258220     -6.067000     -6.135100     -5.584100     -4.237000 
    -2.137600     -0.171000      0.599600      0.497200      0.054300 
    -0.567400     -1.206300     -1.708500     -1.890000     -1.691300 
    -2.192600     -2.434200     -1.695500     -0.555100      0.318200 
     1.496470      0.430085     -1.631110     -3.675795 

! phi = 45 
    -6.093300     -6.205900     -5.790700     -4.895200     -3.473100 
    -1.820600     -0.491100      0.257500      0.441500      0.077000 
    -0.649000     -1.438500     -2.022900     -2.191100     -2.663700 
    -3.037100     -2.343900     -0.831300      0.568500      0.768200 
    -0.196160     -1.922530     -3.816620     -5.298400 

! phi = 60 
    -5.407500     -5.011200     -4.334200     -3.465600     -2.478200 
    -1.530700     -0.663000      0.039200      0.262600     -0.174700 
    -0.981700     -1.761200     -2.183000     -2.649200     -3.151200 
    -2.828300     -1.577700     -0.103700      0.354400     -0.423800 
    -1.710200     -3.283200     -4.640100     -5.355100 

! phi = 75 
    -3.961900     -3.424900     -2.745700     -2.009200     -1.360700 
    -0.933300     -0.531600     -0.073300      0.034900     -0.448200 
    -1.177200     -1.730400     -2.247900     -2.898500     -2.932100 
    -2.127700     -0.746200      0.487300     -0.209800     -1.140400 
    -2.252200     -3.364700     -4.109000     -4.268200 

! phi = 90 
    -2.854500     -2.373200     -1.741000     -1.038600     -0.439600 
    -0.136100     -0.097400      0.000000     -0.022700     -0.426400 
    -0.930800     -1.582200     -2.450300     -2.869400     -2.558800 
    -1.470600     -0.045300      0.288100     -0.476500     -1.242900 
    -2.054300     -2.785300     -3.199500     -3.181100 

! phi = 105 
    -2.246400     -1.840100     -1.237900     -0.529800      0.098300 
     0.494000      0.584300      0.553500      0.496000      0.107000 
    -0.719800     -1.847100     -2.668600     -2.882200     -2.299200 
    -0.918300      0.734000      0.144700     -0.429100     -0.980600 
    -1.577700     -2.135600     -2.473700     -2.487000 

! phi = 120 
    -1.788800     -1.404300     -0.823700     -0.153900      0.448200 
     0.881800      1.133600      1.245300      1.098100      0.308700 
    -0.960300     -2.137900     -2.848500     -2.883200     -1.977500 
     0.976300      0.634600      0.321300     -0.015100     -0.401000 
    -0.896500     -1.447900     -1.860700     -1.965500 

! phi = 135 
    -1.208900     -0.823200     -0.315500      0.246000      0.765300 
     1.193900      1.521300      1.668300      1.322000      0.279600 
    -1.065700     -2.199100     -2.829400     -2.651200      0.943500 
     0.670300      0.850100      0.879300      0.737600      0.454400 
    -0.112400     -0.817500     -1.319200     -1.429400 

! phi = 150 
    -0.533400     -0.209000      0.150600      0.562200      0.995600 
     1.435200      1.833100      1.984800      1.517000      0.407900 
    -0.934600     -2.036600      2.959500      0.738500      0.065700 
     0.615100      1.302200      1.618100      1.641000      1.168000 
     0.365300     -0.379800     -0.804600     -0.807400 

! phi = 165 
     0.019900      0.182800      0.348400      0.623800      1.027400 
     1.529800      2.026400      2.205800      1.713100      0.594100 
    -0.730100      3.704000      0.837800     -0.703500     -0.373700 
     0.688500      1.683900      2.188200      2.046200      1.392400 
     0.620800      0.014200     -0.269700     -0.203800 

NONBONDED
!Following lines added from par_all36m_prot.prm
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 
                !adm jr., 2013 correction
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
!
!carbons
C      0.000000  -0.110000     2.000000 ! ALLOW   PEP POL ARO
                ! NMA pure solvent, adm jr., 3/3/93
CA     0.000000  -0.070000     1.992400 ! ALLOW   ARO
                ! benzene (JES)
CC     0.000000  -0.070000     2.000000 ! ALLOW   PEP POL ARO
                ! adm jr. 3/3/92, acetic acid heat of solvation
CD     0.000000  -0.070000     2.000000 ! ALLOW  POL
                ! adm jr. 3/19/92, acetate a.i. and dH of solvation
CE1    0.000000  -0.068000     2.090000 ! 
		! for propene, yin/adm jr., 12/95
CE2    0.000000  -0.064000     2.080000 ! 
		! for ethene, yin/adm jr., 12/95
CP1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CP2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CP3    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
CPH1   0.000000  -0.050000     1.800000 ! ALLOW ARO
                ! adm jr., 10/23/91, imidazole solvation and sublimation
CPH2   0.000000  -0.050000     1.800000 ! ALLOW ARO
                ! adm jr., 10/23/91, imidazole solvation and sublimation
CS     0.000000  -0.110000     2.200000 ! ALLOW SUL
                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
CPT    0.000000  -0.099000     1.860000 ! atm, indole vaporization 5/05
CY     0.000000  -0.073000     1.990000 ! atm, indole vaporization 5/05
CAI    0.000000  -0.073000     1.990000 ! atm, indole vaporization 5/05
                ! TRP, JWK 08/29/89
!new alkanes atoms types for conversion to new LJ parameters for c27
CT       0.0       -0.0200    2.275 0.0 -0.01 1.9 ! 
CT1      0.0       -0.0320    2.000 0.0 -0.01 1.9 ! alkane, 4/07, viv and adm jr.
CT2      0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CT2A     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! from CT2 (GLU, HSP), 05282010, zhu
CT3      0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
! hydrogens
H      0.000000  -0.046000     0.224500 ! ALLOW PEP POL SUL ARO ALC
                ! same as TIP3P hydrogen, adm jr., 7/20/89
HA     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
HB1    0.000000  -0.022000     1.320000 ! 
                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
HB2    0.000000  -0.028000     1.340000 ! 
                ! Yin and MacKerell, adm jr., 5/30/02
HE1    0.000000  -0.031000     1.250000 ! 
		! for propene, yin/adm jr., 12/95
HE2    0.000000  -0.026000     1.260000 ! 
		! for ethene, yin/adm jr., 12/95
!HB     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
HC     0.000000  -0.046000     0.224500 ! ALLOW POL
                ! new, small polar Hydrogen, see also adm jr. JG 8/27/89
HP     0.000000  -0.030000     1.358200   0.000000  -0.030000     1.358200 ! ALLOW ARO
                ! JES 8/25/89 values from Jorgensen fit to hydration energy
HR1    0.000000  -0.046000     0.900000 ! ALLOW ARO
                ! adm jr., 6/27/90, his
HR2    0.000000  -0.046000     0.700000 ! ALLOW ARO
                ! adm jr., 6/27/90, his
HR3    0.000000  -0.007800     1.468000 ! ALLOW ARO
                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
HS     0.000000  -0.100000     0.450000 ! ALLOW SUL
                ! methanethiol pure solvent, adm jr., 6/22/92
!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
HA1     0.0       -0.045     1.3400 ! alkane, viv and adm jr., 4/07
HA2     0.0       -0.034     1.3400 ! alkane, viv and adm jr., 4/07
HA3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
!nitrogens
N      0.000000  -0.200000     1.850000   0.000000  -0.000100     1.850000 ! ALLOW   PRO
                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
NC2    0.000000  -0.200000     1.850000 ! ALLOW   POL
                ! JG 8/27/89; note: NH1 in ARG was changed to NC2.
NH1    0.000000  -0.200000     1.850000   0.000000  -0.200000     1.550000 ! ALLOW   PEP POL ARO
                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
NH2    0.000000  -0.200000     1.850000 ! ALLOW   POL
                ! adm jr.
NH3    0.000000  -0.200000     1.850000 ! ALLOW   POL
                ! adm jr.
NP     0.000000  -0.200000     1.850000 ! ALLOW  PRO
                ! N-terminal proline; from 6-31g* +ProNH2  RLD 9/28/90
NR1    0.000000  -0.200000     1.850000 ! ALLOW ARO
                ! His, adm jr., 9/4/89
NR2    0.000000  -0.200000     1.850000 ! ALLOW ARO
                ! His, adm jr., 9/4/89
NR3    0.000000  -0.200000     1.850000 ! ALLOW ARO
                ! His, adm jr., 9/4/89
NY     0.000000  -0.200000     1.850000 ! atm, indole vaporization 5/05
! oxygens
O      0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL
                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
OB     0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL ARO
                ! adm jr., 10/17/90, acetic acid carbonyl O
OC     0.000000  -0.120000     1.700000 ! ALLOW   POL ION
                ! JG 8/27/89
OH1    0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
                ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P)
OS     0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
                ! adm jr. 9/17/90, avoid O* wildcard
! sulfurs
S      0.000000  -0.450000     2.000000 ! ALLOW   SUL ION
                ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
SM     0.000000  -0.380000     1.975000 ! ALLOW  SUL  ION
                ! adm jr., 3/3/92, dimethyldisulphide pure solvent
SS     0.000000  -0.470000     2.200000 ! ALLOW  SUL
                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
!Following lines added from par_all36_na.prm
!     CUTNB 14.0  CTOFNB 12.0  CTONNB 10.0  EPS 1.0  E14FAC 1.0  WMIN 1.5
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
!
HN1      0.0       -0.0460    0.2245 
HN2      0.0       -0.0460    0.2245 
HN3      0.0       -0.046     1.1000 !adm jr. aromatic Hvdw 
HN4      0.0       -0.0460    0.2245
HN5      0.0       -0.0460    0.2245
HN6      0.0       -0.0220    1.3200
HN7      0.0       -0.0220    1.3200
HN8      0.0       -0.0280    1.3400 ! Hydrogen bound to CN8
HN9      0.0       -0.0240    1.3400 ! Hydrogen bound to CN9
!
NN1      0.0        -0.20     1.85
NN2      0.0        -0.20     1.85
NN2B     0.0        -0.20     1.85 ! From NN2, for N9 in guanines
NN2G     0.0        -0.20     1.85
NN2U     0.0        -0.20     1.85
NN3      0.0        -0.20     1.85
NN3A     0.0        -0.20     1.85 
NN3G     0.0        -0.20     1.85 
NN4      0.0        -0.20     1.85
NN6      0.0        -0.20     1.85
!
ON1      0.0       -0.1200    1.70  
ON1C     0.0       -0.1200    1.70 
ON2      0.0       -0.1521    1.77   
ON3      0.0       -0.1200    1.70  
ON4      0.0       -0.1521    1.77  
ON5      0.0       -0.1521    1.77  
ON6      0.0       -0.1521    1.77  
ON6B     0.0       -0.1521    1.77  
!
! base ring C vdw param, 11/14/97, adm jr
CN1      0.0       -0.10      1.9000
CN1T     0.0       -0.10      1.9000
CN2      0.0       -0.10      1.9000
CN3      0.0       -0.09      1.9000
CN3T     0.0       -0.09      1.9000 ! T, adm jr.
CN4      0.0       -0.075     1.9000
CN5      0.0       -0.075     1.9000
CN5G     0.0       -0.075     1.9000
CN7      0.0       -0.02      2.275  0.0   -0.01 1.90 !equivalent to protein CT1
CN7B     0.0       -0.02      2.275  0.0   -0.01 1.90 !equivalent to protein CT1
! alkane optimized terms below, Yin and MacKerell, 1998, JCC, In press
CN8      0.0       -0.0560    2.010  0.0   -0.01 1.90 !
CN8B     0.0       -0.0560    2.010  0.0   -0.01 1.90 !
CN9      0.0       -0.0780    2.040  0.0   -0.01 1.90 !
!
P        0.0       -0.585     2.15  
P2       0.0       -0.585     2.15  

!Following lines added from par_all36_lipid.prm
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
!
HOL      0.0       -0.046     0.2245
HAL1     0.0       -0.022     1.3200 ! alkane, 3/92
HAL2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
HAL3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
HBL      0.0       -0.022     1.3200 ! for POPS
HCL      0.0       -0.046     0.2245 ! ethanolamine
HL       0.0       -0.046     0.7    ! polar H on NC4+
HEL1     0.0       -0.031     1.25   ! alkene, yin,adm jr., 12/95
HEL2     0.0       -0.026     1.26   ! alkene, yin,adm jr., 12/95
!
CL       0.0       -0.0700    2.00   ! methyl acetate update             
CCL      0.0       -0.0700    2.00   ! for POPS
CTL1     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92
CTL2     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CTL3     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CTL5     0.0       -0.0800    2.06  0.0 -0.01 1.9 ! old CTL3
                                                  ! maintained for tetramethylammonium
CEL1     0.0       -0.068     2.09   ! alkene, yin,adm jr., 12/95
CEL2     0.0       -0.064     2.08   ! alkene, yin,adm jr., 12/95
CRL1     0.0       -0.0360    2.010 0.0 -0.01 1.9 ! CGAFF, jbk add for cholesterol
CRL2     0.0       -0.0600    2.020 0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv (jbk add)

!
OBL      0.0       -0.12      1.70  0.0 -0.12 1.4
OCL      0.0       -0.12      1.70
O2L      0.0       -0.12      1.70
OHL      0.0       -0.1521    1.77
OSL      0.0       -0.1000    1.6500 !viv dec06 ether parameter
OSLP     0.0       -0.1000    1.6500 !viv dec06 ether parameter
!
NH3L     0.0       -0.20      1.85  ! ethanolamine
NTL      0.0       -0.20      1.85  ! as all other nitogens
!
SL       0.0       -0.47      2.1   ! methylsulfate
PL       0.0       -0.585     2.15  ! ADM Jr.

!Following lines added from par_all36_carb.prm
!     CUTNB 14.0  CTOFNB 12.0  CTONNB 10.0  EPS 1.0  E14FAC 1.0  WMIN 1.5
! monosaccharide
CC301     0.0  -0.0320   2.000 0.0 -0.01 1.9 ! cgenff CG301
CC3062    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! cgenff CG301
CC311     0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC3161    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC3162    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC3163    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC321     0.0  -0.0560   2.010 0.0 -0.01 1.9 ! par22, CT2x
CC3261    0.0  -0.0560   2.010 0.0 -0.01 1.9 ! par22, CT2x
CC3263    0.0  -0.0560   2.010 0.0 -0.01 1.9 ! par22, CT2x
CC331     0.0  -0.0780   2.040 0.0 -0.01 1.9 ! par22, CT3x
CC2O1     0.0  -0.1100   2.000  ! par22, C
CC2O2     0.0  -0.0700   2.000  ! par22, CC
CC2O3     0.0  -0.0900   2.000  ! adm, acetone, 11/08
CC2O4     0.0  -0.0600   1.800  ! adm, acetaldehyde, 11/08
CC2O5     0.0  -0.0980   1.700  ! O-acetyl carbonyl C, 04/15, methyl acetate viv 12/29/06
OC2D1     0.0  -0.1200   1.700 0.0 -0.12 1.40 ! par22, OB
OC2D2     0.0  -0.1200   1.700  ! par22, OC
OC2D3     0.0  -0.0500   1.700 0.0 -0.12 1.40 ! adm, acetone, 11/08
OC2D4     0.0  -0.1200   1.700 0.0 -0.12 1.40 ! adm, acetaldehyde, 11/08
OC3C61    0.0  -0.1000   1.650  ! sng thp 1/06
OC311     0.0  -0.1921   1.765  ! og MeOH and EtOH 1/06
NC2D1     0.0  -0.2000   1.850 0.0 -0.20 1.55 ! par22 NH1
HCP1      0.0  -0.0460   0.2245 ! CHARMM polar H
HCA1      0.0  -0.0450   1.340  ! alkane,isobutane 1/5/05 igor
HCA2      0.0  -0.0350   1.340  ! alkane, igor, 6/05
HCA3      0.0  -0.0240   1.340  ! alkane, yin and mackerell, 4/98

! tip3p
!HCTIP3    0.0  -0.0460   0.2245 ! TIP3P water
!OCTIP3    0.0  -0.1521   1.7682 ! TIP3P water
!
! linear sugars
CC312     0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC322     0.0  -0.0560   2.010 0.0 -0.01 1.9 ! par22, CT2x
HCR1      0.0  -0.0460   0.8000 ! adm jr., 6/27/90, his (verified for acetaldehyde, 11/08)

! model compounds
HCA3M     0.0  -0.0240   1.3400 ! alkane, yin and mackerell, 4/98
CC321C    0.0  -0.0560   2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CC321D    0.0  -0.0560   2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CC311C    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC311D    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
OC301     0.0  -0.1000   1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A
OC302     0.0  -0.1000   1.6500 ! tetrahydropyran sng, all34_ethers_1a OC30A
HCP1M     0.0  -0.0460   0.2245 ! CHARMM polar H, og, 1/20/06
OC311M    0.0  -0.1921   1.765  ! MeOH and EtOH optimized, og, 1/20/06

! THF parameters for furanoses; viv, added by erh
OC3C5M    0.0  -0.1000   1.6500 ! tetrahydrofuran sng 1/06
CC322C    0.0  -0.0600   2.02  0.0 -0.01 1.9 ! CPEN, cyclopentane, MD sim. 8/06 viv !from CCP2, THF viv
HCA2C2    0.0  -0.0350   1.3000 ! alkane,propane 11/16/04 viv
! THF w/Methyl parameters for furanoses; viv, added by erh
CC312C    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
HCA1C2    0.0  -0.0450   1.340               ! alkane,isobutane 1/5/05 igor

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! monosaccharide furanoses; erh added 10/24/07!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
OC3C51    0.0  -0.1000   1.6500              ! THF, par_carb, OC3C5M
CC3152    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC3051    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! cgenff CG301
CC3251    0.0  -0.0600   2.02  0.0 -0.01 1.9 ! cyclopentane, THF
CC3151    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv
CC3153    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! alkane,isobutane 1/5/05 viv

!*******************end of furanoses************************************

!New Non-bond for the phosphates || Added by sai
OC2DP     0.0  -0.12     1.70
OC312     0.0  -0.1521   1.77
OC30P     0.0  -0.1521   1.77
PC        0.0  -0.585    2.15  ! ADM Jr.
SC        0.0  -0.47     2.1   ! methylsulfate
!*******************end of phosphates***********************************

! pyranose/furanose-furanose linkages, pram 
CC312D    0.0  -0.0320   2.000 0.0 -0.01 1.9 ! CC312C
OC303     0.0  -0.1000   1.6500              ! OC301
!***********************************************************************

!***********************************************************************
! added by xxwy for sulfamate link
NC311     0.0  -0.0450   2.000 ! from aliphatic amines, xxwy
!***********************************************************************

!END

!Following lines added from par_all35_ethers.prm
!     CUTNB 14.0  CTOFNB 12.0  CTONNB 10.0  EPS 1.0  E14FAC 1.0  WMIN 1.5

HCA1A        0.0    -0.0450    1.3400                 ! alkane,isobutane 1/5/05 viv
HCA2A        0.0    -0.0350    1.3400                 ! alkane,propane 11/16/04 viv
HCA3A        0.0    -0.0240    1.3400                 ! alkane, yin and mackerell, 4/98
!HT           0.0    -0.0460    0.2245                 ! TIP3P water
CC30A        0.0    -0.0320    2.0000  0.0 -0.01 1.9  ! from CC31A
CC31A        0.0    -0.0320    2.0000  0.0 -0.01 1.9  ! alkane,isobutane 1/5/05 viv
CC32A        0.0    -0.0560    2.0100  0.0 -0.01 1.9  ! alkane, 4/98, yin, adm jr.
CC33A        0.0    -0.0780    2.0400  0.0 -0.01 1.9  ! alkane, 4/98, yin, adm jr.
CC326A       0.0    -0.0560    2.0100  0.0 -0.01 1.9  ! THP, tetrahyropyran, viv
HCA25A       0.0    -0.0350    1.3000                 ! CPEN, cyclopentane, 8/06 viv
CC325A       0.0    -0.0600    2.0200  0.0 -0.01 1.9  ! CPEN, cyclopentane, 8/06 viv
CC325B       0.0    -0.0600    2.0200  0.0 -0.01 1.9  ! CPEN, cyclopentane, 8/06 viv
OC305A       0.0    -0.1000    1.6500                 ! THP, tetrahydropyran sng 1/06
OC30A        0.0    -0.1000    1.6500                 ! THP, tetrahydropyran sng 1/06

!END

	
	
!Following lines added from par_all36_cgenff.prm
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5

!see mass list above for better description of atom types
!hydrogens
HGA1     0.0       -0.0450     1.3400 ! alkane, igor, 6/05
HGA2     0.0       -0.0350     1.3400 ! alkane, igor, 6/05
HGA3     0.0       -0.0240     1.3400 ! alkane, yin and mackerell, 4/98
HGA4     0.0       -0.0310     1.2500 ! alkene, yin,adm jr., 12/95
HGA5     0.0       -0.0260     1.2600 ! alkene, yin,adm jr., 12/95
HGA6     0.0       -0.0280     1.3200 ! fluoro_alkanes
HGA7     0.0       -0.0300     1.3000 ! fluoro_alkanes
HGAAM0   0.0       -0.0280     1.2800 ! aliphatic amines
HGAAM1   0.0       -0.0280     1.2800 ! aliphatic amines
HGAAM2   0.0       -0.0400     1.2600 ! aliphatic amines
HGP1     0.0       -0.0460     0.2245 ! polar H
HGP2     0.0       -0.0460     0.2245 ! small polar Hydrogen, charged systems
HGP3     0.0       -0.1000     0.4500 ! methanethiol pure solvent, adm jr., 6/22/92
HGP4     0.0       -0.0460     0.2245 ! polar H, conjugated amines (NA bases)
HGP5     0.0       -0.0460     0.7000 ! polar H on quarternary amine (choline)
HGPAM1   0.0       -0.0090     0.8750 ! aliphatic amines
HGPAM2   0.0       -0.0100     0.8750 ! aliphatic amines
HGPAM3   0.0       -0.0120     0.8700 ! aliphatic amines
HGR51    0.0       -0.0300     1.3582 ! benzene
HGR52    0.0       -0.0460     0.9000 ! adm jr., 6/27/90, his
HGR53    0.0       -0.0460     0.7000 ! adm jr., 6/27/90, his
HGR61    0.0       -0.0300     1.3582 ! benzene
HGR62    0.0       -0.0460     1.1000 ! intermediate aromatic Hvdw
HGR63    0.0       -0.0460     0.9000 ! nad/ppi, jjp1/adm jr.
HGR71    0.0       -0.0300     1.3582 ! benzene
!HGTIP3   0.0       -0.0460     0.2245 ! PROT TIP3P HYDROGEN PARAMETERS
!carbons
CG1T1    0.0       -0.1670     1.8400 ! 2BTY, 2-butyne, kevo & rima
CG1T2    0.0       -0.1032     1.9925 ! PRPY, propyne, rima & kevo
CG1N1    0.0       -0.1800     1.8700 ! ACN, acetonitrile; 3CYP, 3-cyanopyridine, kevo
CG2D1    0.0       -0.0680     2.0900 ! alkene, yin,adm jr., 12/95
CG2D2    0.0       -0.0640     2.0800 ! alkene, yin,adm jr., 12/95
CG2D1O   0.0       -0.0680     2.0900 ! double bond carbon adjacent to O (pyran)
CG2D2O   0.0       -0.0680     2.0900 ! double bond carbon adjacent to O (pyran)
CG2DC1   0.0       -0.0680     2.0900 ! Butadiene
CG2DC2   0.0       -0.0680     2.0900 ! Butadiene
CG2DC3   0.0       -0.0640     2.0800 ! Butadiene
CG2N1    0.0       -0.1100     2.0000 ! NMA pure solvent, adm jr., 3/3/93
CG2N2    0.0       -0.1100     2.0000 ! same as CG2N1 of NMA pure solvent, adm jr., 3/3/93
CG2O1    0.0       -0.1100     2.0000 ! NMA pure solvent, adm jr., 3/3/93
CG2O2    0.0       -0.0980     1.7000 ! methyl acetate update viv 12/29/06
CG2O3    0.0       -0.0700     2.0000 ! acetate heat of solvation
CG2O4    0.0       -0.0600     1.8000 ! adm, acetaldehyde, 11/08
CG2O5    0.0       -0.0900     2.0000 ! adm, acetone, 11/08
CG2O6    0.0       -0.0700     2.0000 ! UREA, CO3 (carbonate) from acetate heat of solvation
CG2O7    0.0       -0.0580     1.5630 ! carbon dioxide, JES
CG2R51   0.0       -0.0500     2.1000 ! INDO/TRP; bulk solvent of 10 maybridge cmpds (kevo)
CG2R52   0.0       -0.0200     2.2000 ! PYRZ, pyrazole; bulk solvent of 3 maybridge cmpds (kevo); consistent with CG2R64
CG2R53   0.0       -0.0200     2.2000 ! IMIA, imidazole; bulk solvent of 5 maybridge cmpds (kevo); consistent with CG2R64
CG2R57   0.0       -0.0500     2.1000 ! bipyrroles; from CG2R51; lf
CG25C1   0.0       -0.0680     2.0900 ! same as CG2DC1 but in 5-membered ring with exocyclic double bond
CG25C2   0.0       -0.0680     2.0900 ! same as CG2DC2 but in 5-membered ring with exocyclic double bond
CG251O   0.0       -0.0680     2.0900 ! same as CG2D1O but in 5-membered ring with exocyclic double bond
CG252O   0.0       -0.0680     2.0900 ! same as CG2D2O but in 5-membered ring with exocyclic double bond
CG2R61   0.0       -0.0700     1.9924 ! INDO/TRP
CG2R62   0.0       -0.0900     1.9000 ! NA
CG2R63   0.0       -0.1000     1.9000 ! NA
CG2R64   0.0       -0.0400     2.1000 ! PYRM, pyrimidine
CG2R66   0.0       -0.0700     1.9000 ! NA dft
CG2R67   0.0       -0.0700     1.9924 ! biphenyl
CG2RC0   0.0       -0.0990     1.8600 ! INDO/TRP
CG2R71   0.0       -0.0670     1.9948 ! Questionable extrapolation. TO BE REFINED!
CG2RC7   0.0       -0.0990     1.8600 ! copied from INDO/TRP, ignoring single bond character ==> TO BE REFINED!
! THESE ARE IGOR'S ALKANE AND THF PARAMS
CG301    0.0       -0.0320     2.0000   0.0 -0.01 1.9 ! alkane (CT0), neopentane, from CT1, viv
CG302    0.0       -0.0200     2.3000 ! fluoro_alkanes
CG311    0.0       -0.0320     2.0000   0.0 -0.01 1.9 ! alkane (CT1), isobutane, 6/05 viv
CG312    0.0       -0.0420     2.0500 ! fluoro_alkanes
CG314    0.0       -0.0310     2.1650   0.0 -0.01 1.9 ! extrapolation based on CG311, CG321 and CG324, kevo
CG321    0.0       -0.0560     2.0100   0.0 -0.01 1.9 ! alkane (CT2), 4/98, yin, adm jr, also used by viv
CG322    0.0       -0.0600     1.9000 ! fluoro_alkanes
CG323    0.0       -0.1100     2.2000 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
CG324    0.0       -0.0550     2.1750   0.0 -0.01 1.9 ! PIP1,2,3
CG331    0.0       -0.0780     2.0500   0.0 -0.01 1.9 ! alkane (CT3), 4/98, yin, adm jr; Rmin/2 modified from 2.04 to 2.05
CG334    0.0       -0.0770     2.2150   0.0 -0.01 1.9 ! extrapolation based on CG331, CG321 and CG324, kevo
CG3C50   0.0       -0.0360     2.0100   0.0 -0.01 1.9 ! extrapolation based on CG301, CG321 and CG3C52, kevo
CG3C51   0.0       -0.0360     2.0100   0.0 -0.01 1.9 ! extrapolation based on CG311, CG321 and CG3C52, kevo
CG3C52   0.0       -0.0600     2.0200   0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv
CG3C53   0.0       -0.0350     2.1750   0.0 -0.01 1.9 ! extrapolation based on (CG324, CG321 and CG3C51(ex)) or (CG311, CG321 and CG3C54(ex)), kevo
CG3C54   0.0       -0.0590     2.1850   0.0 -0.01 1.9 ! extrapolation based on CG324, CG321 and CG3C52, kevo
CG3C31   0.0       -0.0560     2.0100   0.0 -0.01 1.9 ! cyclopropane JMW (CT2), viv
CG3C41   0.0       -0.0650     2.0200   0.0 -0.01 1.9 ! CBU, cyclobutane, lsk
CG3RC1   0.0       -0.0320     2.0000   0.0 -0.01 1.9 ! alkane (CT1), viv
! "highly specialized amine parameters"
CG3AM0   0.0       -0.0700     1.9700 ! aliphatic amines
CG3AM1   0.0       -0.0780     1.9800 ! aliphatic amines
CG3AM2   0.0       -0.0800     1.9900 ! aliphatic amines
!nitrogens
NG1T1    0.0       -0.1800     1.7900 ! ACN, acetonitrile; 3CYP, 3-cyanopyridine, kevo
!NG1D1    0.0       -0.0350     2.0300 ! terminal N in azides, lsk
NG2D1    0.0       -0.2000     1.8500 ! deprotonated Schiff's base
NG2S0    0.0       -0.2000     1.8500   0.0  -0.0001 1.85 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD
NG2S1    0.0       -0.2000     1.8500   0.0  -0.20 1.55 ! 1,4 vdW allows the C5 dipeptide minimum to exist
NG2S2    0.0       -0.2000     1.8500 ! PROT
NG2S3    0.0       -0.2000     1.8500 ! PROT
NG2O1    0.0       -0.2000     1.8500 ! NITR, nitrobenzene
NG2P1    0.0       -0.2000     1.8500 ! protonated Schiff's base
NG2R43   0.0       -0.2000     1.8500 ! AZDO, 2-azetidinone; from 2PDO; lsk
NG2R50   0.0       -0.2000     1.8500 ! IMIA, Imidazole from IMIA/HS[DE]; originally from prot backbone - probably not ideal
NG2R51   0.0       -0.2000     1.8500 ! PYRL, Pyrrole; IMIA, Imidazole from IMIA/HS[DE] and INDO/TRP; originally from prot backbone - probably not ideal
NG2R52   0.0       -0.2000     1.8500 ! IMIM, imidazolium from IMIM/HSP; originally from prot backbone - probably not ideal
NG2R53   0.0       -0.2000     1.8500 ! amide in 5-memebered ring (slightly pyramidized), 2PDO, kevo
NG2R57   0.0       -0.2000     1.8500 ! bipyrroles; from NG2R51; lf
NG2R60   0.0       -0.0600     1.8900 ! PYR1, pyridine
NG2R61   0.0       -0.2000     1.8500 ! NA
NG2R62   0.0       -0.0500     2.0600 ! PYRM, pyrimidine
NG2R67   0.0       -0.2000     1.8500 ! N-phenyl pyridinones etc.; from NG2R61; isg
NG2RC0   0.0       -0.2000     1.8500 ! 6/5-mem ring bridging N, indolizine, INDZ, kevo
NG301    0.0       -0.0350     2.0000 ! aliphatic amines
NG311    0.0       -0.0450     2.0000 ! aliphatic amines
NG321    0.0       -0.0600     1.9900 ! aliphatic amines
NG331    0.0       -0.0700     1.9800 ! aliphatic amines
NG3C51   0.0       -0.2000     1.8500 ! 2PRL, 2-pyrroline, kevo
NG3N1    0.0       -0.0600     2.0500 ! HDZN, hydrazine, ed
NG3P0    0.0       -0.2000     1.8500 ! LIPID, quarternary amine
NG3P1    0.0       -0.2000     1.8500 ! PIP, tertiary amine
NG3P2    0.0       -0.2000     1.8500 ! N-terminal proline; from +ProNH2  RLD 9/28/90
NG3P3    0.0       -0.2000     1.8500 ! NA
OG2D1    0.0       -0.1200     1.7000   0.0 -0.12 1.40 ! carbonyl. Also consistent with adm, acetaldehyde, 11/08
OG2D2    0.0       -0.1200     1.7000 ! PROT
OG2D3    0.0       -0.0500     1.7000   0.0 -0.12 1.40 ! adm, acetone, 11/08
OG2D4    0.0       -0.1200     1.7000 ! NA
OG2D5    0.0       -0.1650     1.6920 ! carbon dioxide, JES
OG2N1    0.0       -0.1200     1.7000 ! NITR, nitrobenzene
OG2P1    0.0       -0.1200     1.7000 ! NA
OG2R50   0.0       -0.1200     1.7000 ! FURA, furan
OG3R60   0.0       -0.1000     1.6500 ! PY01, PY02, pyran; LJ from THP, sng 1/06
OG301    0.0       -0.1000     1.6500 ! ether; LJ from THP, sng 1/06 !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60???
OG302    0.0       -0.1000     1.6500 ! ester; LJ from THP, sng 1/06
OG303    0.0       -0.1000     1.6500 ! phosphate/sulfate ester; LJ from THP, sng 1/06
OG304    0.0       -0.1000     1.6500 ! linkage oxygen in pyrophosphate/pyrosulphate
OG311    0.0       -0.1921     1.7650 ! og MeOH and EtOH 1/06 (was -0.1521 1.7682)
OG312    0.0       -0.1200     1.7500 ! PROT, anionic alcohol oxygen
OG3C31   0.0       -0.1000     1.6500 ! epoxide; from ethers; sc
OG3C51   0.0       -0.1000     1.6500 ! THF; LJ from THP, tetrahydropyran sng 1/06
OG3C61   0.0       -0.1000     1.6500 ! DIOX, dioxane; THP, tetrahydropyran sng 1/06 !SHOULD WE MERGE THIS WITH OG3R60???
!OGTIP3   0.0       -0.1521     1.7682 ! TIP3P OXYGEN PARAMETERS
!sulphurs
SG2D1    0.0       -0.5650     2.0500 ! DMTT, dimethyl trithiocarbonate, kevo
SG2R50   0.0       -0.4500     2.0000 ! THIP, thiophene
SG311    0.0       -0.4500     2.0000 ! methanethiol/ethylmethylsulfide pure solvent
SG301    0.0       -0.3800     1.9750 ! dimethyldisulphide pure solvent
SG302    0.0       -0.4700     2.2000 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
SG3O1    0.0       -0.4700     2.1000 ! methylsulfate
SG3O2    0.0       -0.3500     2.0000 ! from SG3O3 (ML Strader, SE Feller, JPC-A106(6),1074(2002)), xxwy
SG3O3    0.0       -0.3500     2.0000 ! ML Strader, SE Feller, JPC-A106(6),1074(2002), sz
!halogens
FGA1     0.0       -0.1350     1.6300 ! fluoro_alkanes
FGA2     0.0       -0.1050     1.6300 ! fluoro_alkanes
FGA3     0.0       -0.0970     1.6000 ! fluoro_alkanes
FGP1     0.0       -0.0970     1.6000 ! Aluminum tetraflouride, ALF4
FGR1     0.0       -0.1200     1.7000 ! aromatic F, 1,3-difluorobenzene pure solvent
CLGA1    0.0       -0.3430     1.9100 ! CLET, DCLE, chloroethane, 1,1-dichloroethane
CLGA3    0.0       -0.3100     1.9100 ! TCLE
CLGR1    0.0       -0.3200     1.9300 ! CHLB, chlorobenzene
BRGA1    0.0       -0.4800     1.9700 ! BRET
BRGA2    0.0       -0.5300     2.0500 ! DBRE
BRGA3    0.0       -0.5400     2.0000 ! TBRE
BRGR1    0.0       -0.4200     2.0700 ! BROM, bromobenzene
IGR1     0.0       -0.5500     2.1900 ! IODB, iodobenzene
!miscellaneous
!DUM      0.0       -0.0000     0.0000 ! dummy atom
!HE       0.0       -0.02127    1.4800 ! helium
!NE       0.0       -0.08545    1.5300 ! neon
PG0      0.0       -0.5850     2.1500 ! neutral phosphate
PG1      0.0       -0.5850     2.1500 ! phosphate -1
PG2      0.0       -0.5850     2.1500 ! phosphate -2
ALG1     0.0       -0.6500     2.0000 ! Aluminum tetraflouride, ALF4

!Following lines added from toppar_water_ions_1.inp
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5

!TIP3P LJ parameters
HT       0.0       -0.046     0.2245
OT       0.0       -0.1521    1.7682

!for hydroxide
OX     0.000000  -0.120000     1.700000 ! ALLOW   POL ION
                ! JG 8/27/89
HX     0.000000  -0.046000     0.224500 ! ALLOW PEP POL SUL ARO ALC
                ! same as TIP3P hydrogen, adm jr., 7/20/89

!ions
LIT      0.0      -0.00233       1.2975  ! Lithium
                   ! From S Noskov, target ddG(Li-Na) was 23-26.0 kcal/mol (see JPC B, Lamoureux&Roux,2006)
SOD      0.0       -0.0469    1.41075  ! new CHARMM Sodium 
                   ! ddG of -18.6 kcal/mol with K+ from S. Noskov
MG       0.0       -0.0150    1.18500   ! Magnesium
                   ! B. Roux dA = -441.65
POT      0.0       -0.0870    1.76375   ! Potassium
                   ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
CAL      0.0       -0.120      1.367    ! Calcium
                   ! S. Marchand and B. Roux, dA = -384.8 kcal/mol
RUB      0.0000    -0.15      1.90      ! Rubidium
                   ! delta A with respect to POT is +6.0 kcal/mol in bulk water
CES      0.0       -0.1900    2.100     ! Cesium
                   ! delta A with respect to POT is +12.0 kcal/mol
BAR      0.0       -0.150     1.890     ! Barium
                   ! B. Roux, dA = dA[calcium] + 64.2 kcal/mol
ZN     0.000000  -0.250000     1.090000 ! Zinc
                   ! RHS March 18, 1990
CAD    0.000000  -0.120000     1.357000 ! Cadmium
                   ! S. Marchand and B. Roux, from delta delta G
CLA      0.0       -0.150      2.27     ! Chloride
                   ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol

!Following lines added from par_all36_prot_arg0.prm
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
                !adm jr., 5/08/91, suggested cutoff scheme
!methylguanidine parameters
HRA3     0.0       -0.0240     1.3400 ! alkane, yin and mackerell, 4/98
HRP2     0.0       -0.0460     0.2245 ! small polar Hydrogen, charged systems
HRM1     0.0       -0.0090     0.8750 ! aliphatic amines
HRM2     0.0       -0.0100     0.8750 ! aliphatic amines
!
CRN1     0.0       -0.1100     2.0000 ! NMA pure solvent, adm jr., 3/3/93
CR33     0.0       -0.0780     2.0500   0.0 -0.01 1.9 ! alkane (CT3), 4/98, yin, adm jr
!
NRC4     0.0       -0.2000     1.8500 ! deprotonated Schiff's base
NRN1     0.0       -0.4500     2.0000 ! aliphatic amines
NRN2     0.0       -0.0600     1.9900 ! aliphatic amines
!end methylguanidine

!END
!Following lines added from par_ions_won.prm
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5

!truncation scheme used in JPCA 2012 paper under stochastic
!boundary conditions.
!NONBONDED nbxmod 5 atom cdiel switch vatom vdistance vswitch -
!cutnb 22.0 ctofnb 20.0 ctonnb 18.0 eps 1.0 e14fac 1.0 wmin 1.5

!---- Monovalent cations
!Li1p 0.0 -0.1670 1.0767 ! dA = -475 kJ/mol
!Na1p 0.0 -0.2007 1.6076 ! dA = -365 kJ/mol
!K1p  0.0 -0.3600 1.9881 ! dA = -295 kJ/mol
!Rb1p 0.0 -0.4022 2.1315 ! dA = -275 kJ/mol
!Cs1p 0.0 -0.4910 2.3324 ! dA = -250 kJ/mol
Cu1p 0.0 -0.1852 0.8620 ! dA = -525 kJ/mol
Ag1p 0.0 -0.2870 1.2143 ! dA = -430 kJ/mol
Au1p 0.0 -0.3563 0.6314 ! dA = -575 kJ/mol
Ti1p 0.0 -0.4067 1.9307 ! dA = -300 kJ/mol
!---- Divalent cations
Be2p 0.0 -0.1016 0.04   ! dA = -2395 kJ/mol
!Mg2p 0.0 -0.1485 1.1050 ! dA = -1830 kJ/mol
!Ca2p 0.0 -0.2016 1.6206 ! dA = -1505 kJ/mol
Sr2p 0.0 -0.2288 1.8559 ! dA = -1380 kJ/mol
!Ba2p 0.0 -0.2830 2.0986 ! dA = -1250 kJ/mol
Ra2p 0.0 -0.3019 2.0899 ! dA = -1250 kJ/mol
V2p  0.0 -0.1609 1.1037 ! dA = -1825 kJ/mol
Cr2p 0.0 -0.1667 1.0592 ! dA = -1850 kJ/mol
Mn2p 0.0 -0.1685 1.2037 ! dA = -1760 kJ/mol
Fe2p 0.0 -0.1595 1.0801 ! dA = -1840 kJ/mol
Co2p 0.0 -0.1539 0.9276 ! dA = -1915 kJ/mol
Ni2p 0.0 -0.1434 0.7803 ! dA = -1980 kJ/mol
Cu2p 0.0 -0.1505 0.7251 ! dA = -2010 kJ/mol
!Zn2p 0.0 -0.1539 0.8144 ! dA = -1955 kJ/mol
Pd2p 0.0 -0.1742 0.9271 ! dA = -1910 kJ/mol
Ag2p 0.0 -0.1853 1.0490 ! dA = -1850 kJ/mol
!Cd2p 0.0 -0.1926 1.1962 ! dA = -1755 kJ/mol
Sn2p 0.0 -0.1879 1.6580 ! dA = -1490 kJ/mol
Pt2p 0.0 -0.1631 0.7971 ! dA = -1960 kJ/mol
Hg2p 0.0 -0.2054 1.1818 ! dA = -1760 kJ/mol
Pb2p 0.0 -0.2394 1.7580 ! dA = -1425 kJ/mol
Sm2p 0.0 -0.2448 1.8565 ! dA = -1375 kJ/mol
Eu2p 0.0 -0.2368 1.8404 ! dA = -1385 kJ/mol
Yb2p 0.0 -0.2054 1.6090 ! dA = -1510 kJ/mol
!---- Trivalent cations
Al3p 0.0 -0.1066 0.2210 ! dA = -4525 kJ/mol
Sc3p 0.0 -0.1410 1.0969 ! dA = -3795 kJ/mol
Y3p  0.0 -0.1656 1.4134 ! dA = -3450 kJ/mol
La3p 0.0 -0.1896 1.7727 ! dA = -3145 kJ/mol
Ce3p 0.0 -0.1841 1.7115 ! dA = -3200 kJ/mol
Pr3p 0.0 -0.1823 1.6591 ! dA = -3245 kJ/mol
Nd3p 0.0 -0.1792 1.6199 ! dA = -3280 kJ/mol
Pm3p 0.0 -0.1775 1.6572 ! dA = -3250 kJ/mol
Sm3p 0.0 -0.1757 1.5667 ! dA = -3325 kJ/mol
Eu3p 0.0 -0.1740 1.5230 ! dA = -3360 kJ/mol
Gd3p 0.0 -0.1723 1.5050 ! dA = -3375 kJ/mol
Tb3p 0.0 -0.1693 1.4750 ! dA = -3400 kJ/mol
Dy3p 0.0 -0.1673 1.4444 ! dA = -3425 kJ/mol
Ho3p 0.0 -0.1656 1.3907 ! dA = -3470 kJ/mol
Er3p 0.0 -0.1636 1.3673 ! dA = -3495 kJ/mol
Tm3p 0.0 -0.1620 1.3486 ! dA = -3515 kJ/mol
Yb3p 0.0 -0.1604 1.2952 ! dA = -3570 kJ/mol
Lu3p 0.0 -0.1588 1.3512 ! dA = -3515 kJ/mol
U3p  0.0 -0.1896 1.7012 ! dA = -3205 kJ/mol
Pu3p 0.0 -0.1841 1.6697 ! dA = -3235 kJ/mol
Ti3p 0.0 -0.1285 0.8289 ! dA = -4015 kJ/mol
V3p  0.0 -0.1236 0.6142 ! dA = -4220 kJ/mol
Cr3p 0.0 -0.1206 0.8431 ! dA = -4010 kJ/mol
Mn3p 0.0 -0.1252 0.3844 ! dA = -4410 kJ/mol
Fe3p 0.0 -0.1252 0.5663 ! dA = -4265 kJ/mol
Co3p 0.0 -0.1191 0.2581 ! dA = -4495 kJ/mol
Ga3p 0.0 -0.1206 0.2269 ! dA = -4515 kJ/mol
Rh3p 0.0 -0.1285 0.4613 ! dA = -4350 kJ/mol
In3p 0.0 -0.1473 0.8663 ! dA = -3980 kJ/mol
Au3p 0.0 -0.1330 0.3654 ! dA = -4420 kJ/mol
Tl3p 0.0 -0.1629 0.8693 ! dA = -3970 kJ/mol
Bi3p 0.0 -0.1850 1.3682 ! dA = -3480 kJ/mol

!END
NBFIX
!Following lines added from par_all36m_prot.prm
!              Emin         Rmin
!            (kcal/mol)     (A)
NC2    OC       -0.154919   3.637 !  From osmotic pressure calibration

!Following lines added from par_all36_na.prm
!               Emin        Rmin
!            (kcal/mol)     (A)
!

!Following lines added from par_all36_lipid.prm
!               Emin        Rmin
!            (kcal/mol)     (A)
!

!Following lines added from toppar_water_ions_1.inp
!              Emin         Rmin
!            (kcal/mol)     (A)
SOD    CLA      -0.083875   3.731 !  From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189
POT    CLA      -0.114236   4.081 !  From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189
!Following lines added from toppar_water_ions_2.inp

!new SOD NBFIX values
! Simulations of Anionic Lipid Membranes: Development of Interaction-Specific
! Ion Parameters and Validation using NMR Data. 
! Venable, R.M.; Luo, Y,; Gawrisch, K.; Roux, B.; Pastor, R.W. 
! J. Phys. Chem. B 2013, 117 (35), pp 10183–10192.  DOI: 10.1021/jp401512z
!
! prot
SOD    OC       -0.07502    3.23  ! osmotic P; carboxylate =O
SOD    OS       -0.07502    3.13  ! POPC optim.; ester =O
!! NA
!SOD    ON3      -0.07502    3.16  ! POPC optim.; phosphate =O UNVALIDATED
!! lipid
SOD    OCL      -0.07502    3.23  ! osmotic P; carboxylate =O
SOD    OBL      -0.07502    3.13  ! POPC optim.; ester =O
SOD    O2L      -0.07502    3.16  ! POPC optim.; phosphate =O
!! carb
SOD    OC2D2    -0.07502    3.23  ! osmotic P; carboxylate =O
SOD    OC2DP    -0.07502    3.16  ! POPC optim.; phosphate =O
!! CGenFF
SOD    OG2D2    -0.07502    3.23  ! osmotic P; carboxylate =O
! OG2D1 in CGenFF shared between esters, amides, aldehydes,...
!SOD    OG2D1    -0.07502    3.13  ! POPC optim.; ester =O
SOD    OG2P1    -0.07502    3.16  ! POPC optim.; phosphate =O
HBOND
!Following lines added from par_all36m_prot.prm
                 ! READ PARAM APPEND CARD
                 ! to append hbond parameters from the file: par_hbond.inp

!Following lines added from par_all36_na.prm
                 ! READ PARAM APPEND CARD
                 ! to append hbond parameters from the file: par_hbond.inp

!Following lines added from par_all36_lipid.prm
                 ! READ PARAM APPEND CARD
                 ! to append hbond parameters from the file: par_hbond.inp

!Following lines added from par_all36_cgenff.prm
                 ! READ PARAM APPEND CARD
                 ! to append hbond parameters from the file: par_hbond.inp

END