############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS-UA vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC torsionunit 0.5 vdw-14-scale 2.0 chg-14-scale 2.0 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# W. L. Jorgensen and J. Tirado-Rives, "The OPLS Potential Functions for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin", J. Am. Chem. Soc., 110, 1657-1666 (1988) [Protein & Peptide] D. S. Maxwell, J. Tirado-Rives and W. L. Jorgensen, "A Comprehensive Study of the Rotational Energy Profiles of Organic Systems by Ab Initio MO Theory, Forming a Basis for Peptide Torsional Parameters", J. Comput. Chem, 16, 984-1010 (1995) [Torsional Parameters] W. L. Jorgensen and D. L. Severance, "Aromatic-Aromatic Interactions: Free Energy Profiles for the Benzene Dimer in Water, Chloroform, and Liquid Benzene", J. Am. Chem. Soc., 112, 4768-4774 (1990) [Aromatic Hydrogens] S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr. and P. Weiner, "A New Force Field for Molecular Mechanical Simulation of Nucleic Acids and Proteins", J. Ame Chem. Soc., 106, 765-784 (1984) [United-Atom "AMBER/OPLS" Local Geometry] S. J. Weiner, P. A. Kollman, D. T. Nguyen and D. A. Case, "An All Atom Force Field for Simulations of Proteins and Nucleic Acids", J. Comput. Chem., 7, 230-252 (1986) [All-Atom "AMBER/OPLS" Local Geometry] Most parameters distributed with TINKER are from "OPLS and OPLS-AA Parameters for Organic Molecules, Ions, and Nucleic Acids" as provided by W. L. Jorgensen, Yale University, October 1997 ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 C "C Peptide Amide" 6 12.011 3 atom 2 O "O Peptide Amide" 8 15.999 1 atom 3 N "NH Peptide Amide" 7 14.007 3 atom 4 H "H(N) Peptide Amide" 1 1.008 1 atom 5 CH2 "CH2 (alpha) Gly" 6 14.027 2 atom 6 CH "CH (alpha) Ala" 6 13.019 3 atom 7 CH3 "CH3 (beta) Ala" 6 15.035 1 atom 8 CH "CH (beta) V/L/I" 6 13.019 3 atom 9 CH2 "CH2 (generic)" 6 14.027 2 atom 10 CH3 "CH3 (delta) Ile" 6 15.035 1 atom 11 C "CH Phe/Tyr/Trp" 6 12.011 3 atom 12 N "NH2 Primary Amide" 7 14.007 3 atom 13 H "H2N Primary Amide" 1 1.008 1 atom 14 CH "CH (alpha) Pro" 6 13.019 3 atom 15 CH2 "CH2 (delta) Pro" 6 14.027 2 atom 16 CH2 "CH2COO- Asp/Glu" 6 14.027 2 atom 17 C "COO- Carboxylate" 6 12.011 3 atom 18 O "O- Carboxylate" 8 15.999 1 atom 19 CH2 "CH2 (epsilon) Lys" 6 14.027 2 atom 20 N "NH3+ Ammonium" 7 14.007 4 atom 21 H "H(N) Ammonium" 1 1.008 1 atom 22 CH2 "CH2 (beta) Ser" 6 14.027 2 atom 23 O "OH Ser/Thr" 8 15.999 2 atom 24 H "H(O) Ser/Thr/Tyr" 1 1.008 1 atom 25 CH "CHOH (beta) Thr" 6 13.019 3 atom 26 C "COH (zeta) Tyr" 6 12.011 3 atom 27 CH2 "CH2 N-terminal Gly" 6 14.027 2 atom 28 CH2 "CH2 C-terminal Gly" 6 14.027 2 atom 29 CH "CH (alpha) N-term" 6 13.019 3 atom 30 CH "CH (alpha) C-term" 6 13.019 3 atom 31 CH2 "CH2 (beta) Cys" 6 14.027 2 atom 32 S "SH Cysteine" 16 32.066 2 atom 33 H "H(S) Cysteine" 1 1.008 1 atom 34 CH2 "CH2 (gamma) Met" 6 14.027 2 atom 35 S "-S- Met" 16 32.066 2 atom 36 CH3 "CH3 (epsilon) Met" 6 15.035 1 atom 37 CH2 "CH2 (beta) Cystine" 6 14.027 2 atom 38 S "-SS- Cystine" 16 32.066 2 atom 39 CH3 "CH3 N-Methyl Amide" 6 15.035 1 atom 40 N "NH HisD/HisE/Trp" 7 14.007 3 atom 41 H "H(N) HisD/HisE/Trp" 1 1.008 1 atom 42 N "C=N-C HisD/E" 7 14.007 2 atom 43 C "CH (epsilon) HisD/E" 6 12.011 3 atom 44 C "C (gamma) HisE" 6 12.011 3 atom 45 C "CH (delta) HisE/Trp" 6 12.011 3 atom 46 N "NH HisP" 7 14.007 3 atom 47 H "H(N) HisP" 1 1.008 1 atom 48 C "CH (epsilon) HisP" 6 12.011 3 atom 49 C "CH (delta) HisP" 6 12.011 3 atom 50 C "C (gamma) Trp" 6 12.011 3 atom 51 N "N (eta) Arg" 7 14.007 3 atom 52 H "H(N) Arg" 1 1.008 1 atom 53 C "C (zeta) Arg" 6 12.011 3 atom 54 N "N (epsilon) Arg" 7 14.007 3 atom 55 H "H(N) Arg" 1 1.008 1 atom 56 CH2 "CH2 (delta) Arg" 6 14.027 2 atom 57 CH2 "CH2 (gamma) Arg" 6 14.027 2 atom 58 C "COOR Ester" 6 12.011 3 atom 59 O "=O Ester" 8 15.999 1 atom 60 CH "CH (alpha Me Ester)" 6 13.019 3 atom 61 CH2 "CH2 (Gly Me Ester)" 6 14.027 2 atom 62 O "-O- Ether/Ester" 8 15.999 2 atom 63 CH3 "CH3 Methyl Ester" 6 15.035 1 atom 64 C "C (alpha) Aib" 6 12.011 4 atom 65 CH3 "CH3 (beta) Aib" 6 15.035 1 atom 66 CH2 "CH2 (beta) F/Y/W/H" 6 14.027 2 atom 67 C "C (epsilon) Trp" 6 12.011 3 atom 68 C "C (delta) Trp" 6 12.011 3 atom 69 C "C (gamma) HisP" 6 12.011 3 atom 70 CH "CH N-terminal Pro" 6 13.019 3 atom 71 CH "CH C-terminal Pro" 6 13.019 3 atom 72 CH "HCO N-Formyl" 6 13.019 2 atom 73 C "C (gamma) HisD" 6 12.011 3 atom 74 C "CH (delta) HisD" 6 12.011 3 atom 75 H "H(C) Aromatic" 1 1.008 1 atom 76 O "OH Tyr" 8 15.999 2 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 3.750 0.105 vdw 2 2.960 0.210 vdw 3 3.250 0.170 vdw 4 0.000 0.000 vdw 5 3.800 0.118 vdw 6 3.800 0.080 vdw 7 3.910 0.160 vdw 8 3.850 0.080 vdw 9 3.905 0.118 vdw 10 3.905 0.175 vdw 11 3.550 0.070 vdw 12 3.250 0.170 vdw 13 0.000 0.000 vdw 14 3.800 0.080 vdw 15 3.800 0.118 vdw 16 3.905 0.118 vdw 17 3.750 0.105 vdw 18 2.960 0.210 vdw 19 3.905 0.118 vdw 20 3.250 0.170 vdw 21 0.000 0.000 vdw 22 3.905 0.118 vdw 23 3.070 0.170 vdw 24 0.000 0.000 vdw 25 3.850 0.080 vdw 26 3.550 0.070 vdw 27 3.800 0.118 vdw 28 3.800 0.118 vdw 29 3.800 0.080 vdw 30 3.800 0.080 vdw 31 3.905 0.118 vdw 32 3.550 0.250 vdw 33 0.000 0.000 vdw 34 3.800 0.118 vdw 35 3.550 0.250 vdw 36 3.800 0.170 vdw 37 3.800 0.118 vdw 38 3.550 0.250 vdw 39 3.800 0.170 vdw 40 3.250 0.170 vdw 41 0.000 0.000 vdw 42 3.250 0.170 vdw 43 3.550 0.070 vdw 44 3.550 0.070 vdw 45 3.550 0.070 vdw 46 3.250 0.170 vdw 47 0.000 0.000 vdw 48 3.550 0.070 vdw 49 3.550 0.070 vdw 50 3.550 0.070 vdw 51 3.250 0.170 vdw 52 0.000 0.000 vdw 53 2.250 0.050 vdw 54 3.250 0.170 vdw 55 0.000 0.000 vdw 56 3.905 0.118 vdw 57 3.905 0.118 vdw 58 3.750 0.105 vdw 59 2.960 0.210 vdw 60 3.800 0.080 vdw 61 3.800 0.118 vdw 62 3.000 0.170 vdw 63 3.800 0.170 vdw 64 3.800 0.050 vdw 65 3.960 0.145 vdw 66 3.905 0.118 vdw 67 3.550 0.070 vdw 68 3.550 0.070 vdw 69 3.550 0.070 vdw 70 3.800 0.080 vdw 71 3.800 0.080 vdw 72 3.800 0.115 vdw 73 3.550 0.070 vdw 74 3.550 0.070 vdw 75 2.420 0.030 vdw 76 3.070 0.170 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 570.0 1.229 bond 1 3 490.0 1.335 bond 1 5 317.0 1.522 bond 1 6 317.0 1.522 bond 1 7 317.0 1.522 bond 1 9 317.0 1.522 bond 1 12 490.0 1.335 bond 1 14 317.0 1.522 bond 1 27 317.0 1.522 bond 1 29 317.0 1.522 bond 1 64 317.0 1.522 bond 1 70 317.0 1.522 bond 2 72 570.0 1.229 bond 3 4 434.0 1.010 bond 3 5 337.0 1.449 bond 3 6 337.0 1.449 bond 3 14 337.0 1.449 bond 3 15 337.0 1.449 bond 3 28 317.0 1.522 bond 3 30 337.0 1.449 bond 3 39 337.0 1.449 bond 3 64 337.0 1.449 bond 3 71 337.0 1.449 bond 3 72 490.0 1.335 bond 5 5 260.0 1.526 bond 5 10 260.0 1.526 bond 6 7 260.0 1.526 bond 6 8 260.0 1.526 bond 6 9 268.0 1.529 bond 6 16 260.0 1.526 bond 6 17 317.0 1.526 bond 6 20 367.0 1.471 bond 6 22 260.0 1.526 bond 6 25 260.0 1.526 bond 6 31 260.0 1.526 bond 6 37 260.0 1.526 bond 6 66 268.0 1.529 bond 7 7 260.0 1.526 bond 7 8 268.0 1.529 bond 7 9 260.0 1.526 bond 7 25 260.0 1.526 bond 7 29 260.0 1.526 bond 7 30 260.0 1.526 bond 7 61 260.0 1.526 bond 8 9 268.0 1.529 bond 8 29 260.0 1.526 bond 8 30 260.0 1.526 bond 9 9 260.0 1.526 bond 9 10 260.0 1.526 bond 9 14 260.0 1.526 bond 9 15 260.0 1.526 bond 9 16 260.0 1.526 bond 9 19 260.0 1.526 bond 9 14 260.0 1.526 bond 9 29 260.0 1.526 bond 9 30 268.0 1.529 bond 9 39 260.0 1.526 bond 9 34 268.0 1.529 bond 9 57 260.0 1.526 bond 9 70 260.0 1.526 bond 9 71 260.0 1.526 bond 10 61 260.0 1.526 bond 11 11 469.0 1.400 bond 11 26 469.0 1.400 bond 11 66 317.0 1.510 bond 11 67 469.0 1.400 bond 11 68 469.0 1.400 bond 11 75 367.0 1.080 bond 12 13 434.0 1.010 bond 15 20 367.0 1.471 bond 16 17 317.0 1.522 bond 16 29 260.0 1.526 bond 16 30 260.0 1.526 bond 17 18 656.0 1.250 bond 17 28 317.0 1.522 bond 17 30 317.0 1.522 bond 17 71 317.0 1.522 bond 19 20 367.0 1.471 bond 20 21 434.0 1.010 bond 20 27 367.0 1.471 bond 20 29 367.0 1.471 bond 20 70 367.0 1.471 bond 22 23 386.0 1.425 bond 22 29 260.0 1.526 bond 22 30 260.0 1.526 bond 23 24 553.0 0.945 bond 23 25 386.0 1.425 bond 24 76 553.0 0.945 bond 25 29 260.0 1.526 bond 25 30 260.0 1.526 bond 26 76 450.0 1.364 bond 29 31 260.0 1.526 bond 29 37 260.0 1.526 bond 29 66 268.0 1.529 bond 30 31 260.0 1.526 bond 30 37 260.0 1.526 bond 30 66 260.0 1.526 bond 31 32 222.0 1.810 bond 32 33 274.0 1.336 bond 34 35 222.0 1.810 bond 35 36 222.0 1.810 bond 37 38 222.0 1.810 bond 38 38 166.0 2.038 bond 40 41 434.0 1.010 bond 40 43 477.0 1.343 bond 40 45 427.0 1.381 bond 40 67 428.0 1.380 bond 40 73 422.0 1.385 bond 42 43 488.0 1.335 bond 42 44 410.0 1.394 bond 42 74 410.0 1.394 bond 43 75 367.0 1.080 bond 44 45 518.0 1.371 bond 44 66 317.0 1.504 bond 45 50 546.0 1.352 bond 45 75 367.0 1.080 bond 46 47 434.0 1.010 bond 46 48 477.0 1.343 bond 46 49 427.0 1.381 bond 46 69 422.0 1.385 bond 48 75 367.0 1.080 bond 49 69 518.0 1.371 bond 49 75 367.0 1.080 bond 50 66 317.0 1.495 bond 50 68 388.0 1.459 bond 51 52 434.0 1.010 bond 51 53 481.0 1.340 bond 53 54 481.0 1.340 bond 54 55 434.0 1.010 bond 54 56 337.0 1.463 bond 56 57 260.0 1.526 bond 61 62 320.0 1.425 bond 62 63 320.0 1.425 bond 64 65 260.0 1.526 bond 66 69 317.0 1.504 bond 66 73 317.0 1.504 bond 67 68 447.0 1.419 bond 73 74 512.0 1.375 bond 74 75 367.0 1.080 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 2 1 3 80.0 122.9 angle 2 1 5 80.0 120.4 angle 2 1 6 80.0 120.4 angle 2 1 7 80.0 120.4 angle 2 1 9 80.0 120.4 angle 2 1 12 80.0 122.9 angle 2 1 14 80.0 120.4 angle 2 1 27 80.0 120.4 angle 2 1 29 80.0 120.4 angle 2 1 64 80.0 120.4 angle 2 1 70 80.0 120.4 angle 3 1 5 70.0 116.6 angle 3 1 6 70.0 116.6 angle 3 1 7 70.0 116.6 angle 3 1 14 70.0 116.6 angle 3 1 27 70.0 116.6 angle 3 1 29 70.0 116.6 angle 3 1 64 70.0 116.6 angle 3 1 70 70.0 116.6 angle 5 1 12 70.0 116.6 angle 6 1 12 70.0 116.6 angle 9 1 12 70.0 116.6 angle 12 1 14 70.0 116.6 angle 1 3 4 35.0 119.8 angle 1 3 5 50.0 121.9 angle 1 3 6 50.0 121.9 angle 1 3 14 50.0 121.9 angle 1 3 15 50.0 121.9 angle 1 3 28 50.0 121.9 angle 1 3 30 50.0 121.9 angle 1 3 39 50.0 121.9 angle 1 3 64 50.0 121.9 angle 1 3 71 50.0 121.9 angle 4 3 5 38.0 118.4 angle 4 3 6 38.0 118.4 angle 4 3 28 38.0 118.4 angle 4 3 30 38.0 118.4 angle 4 3 39 38.0 118.4 angle 4 3 64 38.0 118.4 angle 4 3 72 35.0 119.8 angle 5 3 72 50.0 121.9 angle 6 3 72 50.0 121.9 angle 14 3 15 50.0 118.0 angle 14 3 72 50.0 121.9 angle 15 3 71 50.0 118.0 angle 15 3 72 50.0 121.9 angle 1 5 3 63.0 110.1 angle 1 6 3 63.0 110.1 angle 1 6 7 63.0 111.1 angle 1 6 8 63.0 111.1 angle 1 6 9 63.0 111.1 angle 1 6 16 63.0 111.1 angle 1 6 20 80.0 112.0 angle 1 6 22 63.0 111.1 angle 1 6 25 63.0 111.1 angle 1 6 31 63.0 111.1 angle 1 6 37 63.0 111.1 angle 1 6 66 63.0 111.1 angle 3 6 7 80.0 109.5 angle 3 6 8 80.0 109.7 angle 3 6 9 80.0 109.7 angle 3 6 16 80.0 109.7 angle 3 6 17 63.0 110.1 angle 3 6 22 80.0 109.7 angle 3 6 25 80.0 109.7 angle 3 6 31 80.0 109.7 angle 3 6 37 80.0 109.7 angle 3 6 66 80.0 109.7 angle 9 6 17 63.0 111.1 angle 20 6 25 80.0 111.2 angle 6 8 7 63.0 111.5 angle 6 8 9 63.0 111.5 angle 7 8 7 63.0 111.5 angle 7 8 9 58.4 112.7 angle 7 8 29 63.0 111.5 angle 7 8 30 63.0 111.5 angle 9 8 29 63.0 111.5 angle 9 8 30 63.0 111.5 angle 1 9 6 63.0 112.4 angle 1 9 9 63.0 112.4 angle 1 9 29 63.0 112.4 angle 1 9 30 63.0 112.4 angle 6 9 8 63.0 112.4 angle 6 9 9 58.4 112.7 angle 6 9 16 63.0 112.4 angle 6 9 34 63.0 112.4 angle 6 9 57 63.0 112.4 angle 7 9 7 63.0 112.4 angle 7 9 9 63.0 112.4 angle 8 9 10 63.0 112.4 angle 8 9 29 63.0 112.4 angle 8 9 30 63.0 112.4 angle 9 9 9 63.0 112.4 angle 9 9 10 63.0 112.4 angle 9 9 14 63.0 112.4 angle 9 9 15 63.0 112.4 angle 9 9 19 63.0 112.4 angle 9 9 29 63.0 112.4 angle 9 9 30 63.0 112.4 angle 9 9 39 63.0 112.4 angle 9 9 70 63.0 112.4 angle 9 9 71 63.0 112.4 angle 16 9 29 63.0 112.4 angle 16 9 30 63.0 112.4 angle 29 9 34 63.0 112.4 angle 29 9 57 63.0 112.4 angle 30 9 34 58.4 112.7 angle 30 9 57 63.0 112.4 angle 11 11 11 63.0 120.0 angle 11 11 26 63.0 120.0 angle 11 11 66 70.0 120.0 angle 11 11 67 85.0 120.0 angle 11 11 68 85.0 120.0 angle 11 11 75 35.0 120.0 angle 26 11 75 35.0 120.0 angle 67 11 75 35.0 120.0 angle 68 11 75 35.0 120.0 angle 1 12 13 35.0 119.8 angle 13 12 13 35.0 120.0 angle 1 14 3 63.0 110.1 angle 1 14 9 63.0 111.1 angle 3 14 9 80.0 109.7 angle 3 15 9 80.0 111.2 angle 9 15 20 80.0 111.2 angle 6 16 17 63.0 112.4 angle 9 16 17 63.0 112.4 angle 17 16 29 63.0 112.4 angle 17 16 30 63.0 112.4 angle 6 17 18 70.0 117.0 angle 16 17 18 70.0 117.0 angle 18 17 18 80.0 126.0 angle 18 17 28 70.0 117.0 angle 18 17 30 70.0 117.0 angle 18 17 71 65.0 117.0 angle 9 19 20 80.0 111.2 angle 6 20 21 35.0 109.5 angle 15 20 21 35.0 109.5 angle 15 20 70 50.0 118.0 angle 19 20 21 35.0 109.5 angle 21 20 21 35.0 109.5 angle 21 20 27 35.0 109.5 angle 21 20 29 35.0 109.5 angle 21 20 70 35.0 109.5 angle 6 22 23 80.0 109.5 angle 23 22 29 80.0 109.5 angle 23 22 30 80.0 109.5 angle 22 23 24 55.0 108.5 angle 24 23 25 55.0 108.5 angle 6 25 7 63.0 111.5 angle 6 25 23 80.0 109.5 angle 7 25 23 80.0 109.5 angle 7 25 29 63.0 111.5 angle 7 25 30 63.0 111.5 angle 23 25 29 80.0 109.5 angle 23 25 30 80.0 109.5 angle 11 26 11 63.0 120.0 angle 11 26 76 70.0 120.0 angle 1 27 20 80.0 111.2 angle 3 28 17 80.0 110.3 angle 1 29 7 63.0 110.1 angle 1 29 8 63.0 111.1 angle 1 29 9 63.0 111.1 angle 1 29 16 63.0 111.1 angle 1 29 20 80.0 111.2 angle 1 29 22 80.0 111.2 angle 1 29 25 63.0 111.1 angle 1 29 31 63.0 111.1 angle 1 29 37 63.0 111.1 angle 1 29 66 63.0 111.1 angle 7 29 20 80.0 111.2 angle 8 29 20 80.0 111.2 angle 9 29 20 80.0 111.2 angle 16 29 20 80.0 111.2 angle 20 29 22 80.0 111.2 angle 20 29 25 80.0 111.2 angle 20 29 31 80.0 111.2 angle 20 29 37 80.0 111.2 angle 20 29 66 80.0 111.2 angle 3 30 7 80.0 109.5 angle 3 30 8 80.0 109.7 angle 3 30 9 80.0 109.7 angle 3 30 16 80.0 109.7 angle 3 30 17 63.0 110.1 angle 3 30 22 80.0 109.7 angle 3 30 25 80.0 109.7 angle 3 30 31 80.0 109.7 angle 3 30 37 80.0 109.7 angle 3 30 66 80.0 109.7 angle 7 30 17 63.0 111.1 angle 8 30 17 63.0 111.1 angle 9 30 17 63.0 111.1 angle 16 30 17 63.0 111.1 angle 17 30 22 63.0 111.1 angle 17 30 25 63.0 111.1 angle 17 30 31 63.0 111.1 angle 17 30 37 63.0 111.1 angle 17 30 66 63.0 111.1 angle 6 31 32 50.0 108.6 angle 29 31 32 50.0 108.6 angle 30 31 32 50.0 108.6 angle 31 32 33 44.0 96.0 angle 9 34 35 50.0 114.7 angle 34 35 36 62.0 98.9 angle 6 37 38 50.0 114.7 angle 29 37 38 50.0 114.7 angle 30 37 38 50.0 114.7 angle 37 38 38 68.0 103.7 angle 41 40 43 35.0 126.35 angle 41 40 45 35.0 126.35 angle 41 40 67 35.0 124.2 angle 41 40 73 35.0 126.35 angle 43 40 45 70.0 107.3 angle 43 40 73 70.0 107.3 angle 45 40 67 70.0 111.6 angle 43 42 44 70.0 105.3 angle 43 42 74 70.0 105.3 angle 40 43 42 70.0 111.6 angle 40 43 75 35.0 120.0 angle 42 43 75 35.0 120.0 angle 42 44 45 70.0 109.9 angle 42 44 66 70.0 121.05 angle 45 44 66 70.0 129.05 angle 40 45 44 70.0 105.9 angle 40 45 50 70.0 108.7 angle 40 45 75 35.0 120.0 angle 44 45 75 35.0 120.0 angle 50 45 75 35.0 120.0 angle 47 46 48 35.0 126.35 angle 47 46 49 35.0 126.35 angle 47 46 69 35.0 126.35 angle 48 46 49 70.0 107.3 angle 48 46 69 70.0 107.3 angle 46 48 46 70.0 110.75 angle 46 48 75 35.0 120.0 angle 46 49 69 70.0 105.9 angle 46 49 75 35.0 120.0 angle 69 49 75 35.0 120.0 angle 45 50 66 70.0 125.0 angle 45 50 68 85.0 106.4 angle 66 50 68 70.0 128.6 angle 52 51 52 35.0 120.0 angle 52 51 53 35.0 120.0 angle 51 53 51 70.0 120.0 angle 51 53 54 70.0 120.0 angle 53 54 55 35.0 120.0 angle 53 54 56 50.0 123.2 angle 55 54 56 35.0 118.4 angle 54 56 57 80.0 111.2 angle 9 57 56 63.0 112.4 angle 10 61 62 80.0 109.5 angle 61 62 63 100.0 111.8 angle 1 64 3 63.0 110.1 angle 1 64 65 63.0 111.1 angle 3 64 7 80.0 109.5 angle 3 64 65 80.0 109.5 angle 7 64 7 63.0 111.5 angle 65 64 65 63.0 111.5 angle 6 66 11 63.0 114.0 angle 6 66 44 63.0 113.1 angle 6 66 50 63.0 115.6 angle 6 66 69 63.0 113.1 angle 6 66 73 63.0 113.1 angle 11 66 29 63.0 114.0 angle 11 66 30 63.0 114.0 angle 29 66 44 63.0 113.1 angle 29 66 50 63.0 115.6 angle 29 66 69 63.0 113.1 angle 29 66 73 63.0 113.1 angle 30 66 44 63.0 113.1 angle 30 66 50 63.0 115.6 angle 30 66 69 63.0 113.1 angle 30 66 73 63.0 113.1 angle 11 67 40 70.0 132.8 angle 11 67 68 85.0 122.7 angle 40 67 68 70.0 104.4 angle 11 68 50 85.0 134.9 angle 11 68 67 85.0 116.2 angle 50 68 67 85.0 108.8 angle 46 69 49 70.0 108.75 angle 46 69 66 70.0 122.2 angle 49 69 66 70.0 129.05 angle 1 70 9 63.0 111.1 angle 1 70 20 63.0 110.1 angle 9 70 20 80.0 111.2 angle 3 71 9 80.0 109.7 angle 3 71 17 63.0 110.1 angle 9 71 17 63.0 111.1 angle 2 72 3 80.0 122.9 angle 40 73 66 70.0 122.2 angle 40 73 74 70.0 105.9 angle 66 73 74 70.0 131.9 angle 42 74 73 70.0 109.9 angle 42 74 75 35.0 120.0 angle 73 74 75 35.0 120.0 angle 24 76 26 35.0 113.0 ##################################### ## ## ## Improper Torsional Parameters ## ## ## ##################################### imptors 5 3 1 2 10.500 180.0 2 imptors 6 3 1 2 10.500 180.0 2 imptors 7 3 1 2 10.500 180.0 2 imptors 14 3 1 2 10.500 180.0 2 imptors 27 3 1 2 10.500 180.0 2 imptors 29 3 1 2 10.500 180.0 2 imptors 64 3 1 2 10.500 180.0 2 imptors 70 3 1 2 10.500 180.0 2 imptors 9 12 1 2 10.500 180.0 2 imptors 1 5 3 4 1.000 180.0 2 imptors 1 6 3 4 1.000 180.0 2 imptors 1 14 3 4 1.000 180.0 2 imptors 1 28 3 4 1.000 180.0 2 imptors 1 30 3 4 1.000 180.0 2 imptors 1 39 3 4 1.000 180.0 2 imptors 1 64 3 4 1.000 180.0 2 imptors 1 14 3 15 1.000 180.0 2 imptors 72 5 3 4 1.000 180.0 2 imptors 72 6 3 4 1.000 180.0 2 imptors 72 14 3 15 1.000 180.0 2 imptors 1 3 6 7 14.000 180.0 3 imptors 1 3 6 8 14.000 180.0 3 imptors 1 3 6 9 14.000 180.0 3 imptors 1 3 6 16 14.000 180.0 3 imptors 1 3 6 22 14.000 180.0 3 imptors 1 3 6 25 14.000 180.0 3 imptors 1 3 6 31 14.000 180.0 3 imptors 1 3 6 37 14.000 180.0 3 imptors 1 3 6 66 14.000 180.0 3 imptors 7 6 8 7 14.000 180.0 3 imptors 9 6 8 7 14.000 180.0 3 imptors 7 9 8 7 14.000 180.0 3 imptors 7 29 8 7 14.000 180.0 3 imptors 9 29 8 7 14.000 180.0 3 imptors 7 30 8 7 14.000 180.0 3 imptors 9 30 8 7 14.000 180.0 3 imptors 11 11 11 75 1.100 180.0 2 imptors 11 26 11 75 1.100 180.0 2 imptors 11 67 11 75 2.000 180.0 2 imptors 11 68 11 75 2.000 180.0 2 imptors 1 13 12 13 1.000 180.0 2 imptors 1 3 14 9 14.000 180.0 3 imptors 16 18 17 18 10.500 180.0 2 imptors 28 18 17 18 10.500 180.0 2 imptors 30 18 17 18 10.500 180.0 2 imptors 71 18 17 18 10.500 180.0 2 imptors 23 6 25 7 14.000 180.0 3 imptors 23 29 25 7 14.000 180.0 3 imptors 23 30 25 7 14.000 180.0 3 imptors 1 20 29 7 14.000 180.0 3 imptors 1 20 29 8 14.000 180.0 3 imptors 1 20 29 9 14.000 180.0 3 imptors 1 20 29 16 14.000 180.0 3 imptors 1 20 29 22 14.000 180.0 3 imptors 1 20 29 25 14.000 180.0 3 imptors 1 20 29 31 14.000 180.0 3 imptors 1 20 29 37 14.000 180.0 3 imptors 1 20 29 66 14.000 180.0 3 imptors 17 3 30 7 14.000 180.0 3 imptors 17 3 30 8 14.000 180.0 3 imptors 17 3 30 9 14.000 180.0 3 imptors 17 3 30 16 14.000 180.0 3 imptors 17 3 30 22 14.000 180.0 3 imptors 17 3 30 25 14.000 180.0 3 imptors 17 3 30 31 14.000 180.0 3 imptors 17 3 30 37 14.000 180.0 3 imptors 17 3 30 66 14.000 180.0 3 imptors 45 67 40 41 1.000 180.0 2 imptors 45 43 40 41 1.000 180.0 2 imptors 73 43 40 41 1.000 180.0 2 imptors 49 48 46 47 1.000 180.0 2 imptors 69 48 46 47 1.000 180.0 2 imptors 54 51 53 51 10.500 180.0 2 imptors 1 20 70 9 14.000 180.0 3 imptors 17 3 71 9 14.000 180.0 3 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 2 1 3 4 4.900 180.0 2 torsion 2 1 3 5 6.089 180.0 2 torsion 2 1 3 6 6.089 180.0 2 torsion 2 1 3 14 2.500 180.0 2 torsion 2 1 3 15 2.500 180.0 2 torsion 2 1 3 27 2.500 180.0 2 torsion 2 1 3 28 2.500 180.0 2 torsion 2 1 3 29 2.500 180.0 2 torsion 2 1 3 30 6.089 180.0 2 torsion 2 1 3 39 2.500 180.0 2 torsion 2 1 3 64 2.500 180.0 2 torsion 2 1 3 71 2.500 180.0 2 torsion 5 1 3 4 4.900 180.0 2 torsion 5 1 3 5 2.300 0.0 1 6.089 180.0 2 torsion 5 1 3 6 2.300 0.0 1 6.089 180.0 2 torsion 5 1 3 14 2.500 180.0 2 torsion 5 1 3 15 2.500 180.0 2 torsion 5 1 3 27 2.500 180.0 2 torsion 5 1 3 28 2.500 180.0 2 torsion 5 1 3 29 2.500 180.0 2 torsion 5 1 3 30 2.500 180.0 2 torsion 5 1 3 39 2.500 180.0 2 torsion 5 1 3 64 2.500 180.0 2 torsion 5 1 3 71 2.500 180.0 2 torsion 6 1 3 4 4.900 180.0 2 torsion 6 1 3 5 2.500 180.0 2 torsion 6 1 3 6 2.500 180.0 2 torsion 6 1 3 14 2.500 180.0 2 torsion 6 1 3 15 2.500 180.0 2 torsion 6 1 3 27 2.500 180.0 2 torsion 6 1 3 28 2.500 180.0 2 torsion 6 1 3 29 2.500 180.0 2 torsion 6 1 3 30 2.300 0.0 1 6.089 180.0 2 torsion 6 1 3 39 2.500 180.0 2 torsion 6 1 3 64 2.500 180.0 2 torsion 6 1 3 71 2.500 180.0 2 torsion 7 1 3 4 2.500 180.0 2 torsion 7 1 3 5 2.500 180.0 2 torsion 7 1 3 6 2.500 180.0 2 torsion 7 1 3 14 2.500 180.0 2 torsion 7 1 3 15 2.500 180.0 2 torsion 7 1 3 39 2.500 180.0 2 torsion 7 1 3 64 2.500 180.0 2 torsion 14 1 3 4 2.500 180.0 2 torsion 14 1 3 4 2.500 180.0 2 torsion 14 1 3 5 2.500 180.0 2 torsion 14 1 3 6 2.500 180.0 2 torsion 14 1 3 6 2.500 180.0 2 torsion 14 1 3 14 2.500 180.0 2 torsion 14 1 3 15 2.500 180.0 2 torsion 14 1 3 27 2.500 180.0 2 torsion 14 1 3 28 2.500 180.0 2 torsion 14 1 3 29 2.500 180.0 2 torsion 14 1 3 30 2.500 180.0 2 torsion 14 1 3 39 2.500 180.0 2 torsion 14 1 3 64 2.500 180.0 2 torsion 14 1 3 71 2.500 180.0 2 torsion 27 1 3 4 2.500 180.0 2 torsion 27 1 3 5 2.500 180.0 2 torsion 27 1 3 6 2.500 180.0 2 torsion 27 1 3 14 2.500 180.0 2 torsion 27 1 3 15 2.500 180.0 2 torsion 27 1 3 28 2.500 180.0 2 torsion 27 1 3 30 2.500 180.0 2 torsion 27 1 3 64 2.500 180.0 2 torsion 27 1 3 71 2.500 180.0 2 torsion 29 1 3 4 4.900 180.0 2 torsion 29 1 3 5 2.300 0.0 1 6.089 180.0 2 torsion 29 1 3 6 2.500 180.0 2 torsion 29 1 3 14 2.500 180.0 2 torsion 29 1 3 15 2.500 180.0 2 torsion 29 1 3 28 2.500 180.0 2 torsion 29 1 3 30 2.500 180.0 2 torsion 29 1 3 64 2.500 180.0 2 torsion 29 1 3 71 2.500 180.0 2 torsion 39 1 3 4 2.500 180.0 2 torsion 64 1 3 4 2.500 180.0 2 torsion 64 1 3 5 2.500 180.0 2 torsion 64 1 3 6 2.500 180.0 2 torsion 64 1 3 14 2.500 180.0 2 torsion 64 1 3 15 2.500 180.0 2 torsion 64 1 3 27 2.500 180.0 2 torsion 64 1 3 28 2.500 180.0 2 torsion 64 1 3 29 2.500 180.0 2 torsion 64 1 3 30 2.500 180.0 2 torsion 64 1 3 39 2.500 180.0 2 torsion 64 1 3 64 2.500 180.0 2 torsion 64 1 3 71 2.500 180.0 2 torsion 70 1 3 4 2.500 180.0 2 torsion 70 1 3 5 2.500 180.0 2 torsion 70 1 3 6 2.500 180.0 2 torsion 70 1 3 14 2.500 180.0 2 torsion 70 1 3 15 2.500 180.0 2 torsion 70 1 3 28 2.500 180.0 2 torsion 70 1 3 30 2.500 180.0 2 torsion 70 1 3 71 2.500 180.0 2 torsion 2 1 5 3 torsion 3 1 5 3 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 12 1 5 3 torsion 2 1 6 3 torsion 2 1 6 7 torsion 2 1 6 8 0.100 180.0 3 torsion 2 1 6 9 0.100 180.0 3 torsion 2 1 6 16 0.100 180.0 3 torsion 2 1 6 20 0.100 180.0 3 torsion 2 1 6 22 0.100 180.0 3 torsion 2 1 6 25 0.100 180.0 3 torsion 2 1 6 31 0.100 180.0 3 torsion 2 1 6 37 0.100 180.0 3 torsion 2 1 6 66 torsion 3 1 6 3 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 3 1 6 7 torsion 3 1 6 8 torsion 3 1 6 9 torsion 3 1 6 16 torsion 3 1 6 20 torsion 3 1 6 22 torsion 3 1 6 25 torsion 3 1 6 31 torsion 3 1 6 37 torsion 3 1 6 66 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 torsion 12 1 6 3 torsion 12 1 6 7 torsion 12 1 6 8 torsion 12 1 6 9 torsion 12 1 6 16 torsion 12 1 6 20 torsion 12 1 6 22 torsion 12 1 6 25 torsion 12 1 6 31 torsion 12 1 6 37 torsion 12 1 6 66 torsion 2 1 9 6 torsion 2 1 9 9 torsion 2 1 9 29 torsion 2 1 9 30 torsion 12 1 9 6 torsion 12 1 9 9 torsion 12 1 9 29 torsion 12 1 9 30 torsion 2 1 12 13 0.650 0.0 1 2.500 180.0 2 torsion 5 1 12 13 2.500 180.0 2 torsion 6 1 12 13 2.500 180.0 2 torsion 9 1 12 13 2.500 180.0 2 torsion 14 1 12 13 2.500 180.0 2 torsion 2 1 14 3 0.100 180.0 3 torsion 2 1 14 9 0.100 180.0 3 torsion 3 1 14 3 torsion 3 1 14 9 torsion 12 1 14 3 torsion 12 1 14 9 torsion 2 1 27 20 torsion 3 1 27 20 torsion 2 1 29 7 torsion 2 1 29 8 0.100 180.0 3 torsion 2 1 29 9 0.100 180.0 3 torsion 2 1 29 16 0.100 180.0 3 torsion 2 1 29 20 torsion 2 1 29 22 0.100 180.0 3 torsion 2 1 29 25 0.100 180.0 3 torsion 2 1 29 31 0.100 180.0 3 torsion 2 1 29 37 0.100 180.0 3 torsion 2 1 29 66 torsion 3 1 29 7 torsion 3 1 29 8 torsion 3 1 29 9 torsion 3 1 29 16 torsion 3 1 29 20 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 3 1 29 22 torsion 3 1 29 25 torsion 3 1 29 31 torsion 3 1 29 37 torsion 3 1 29 66 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 torsion 18 1 30 7 torsion 18 1 30 8 torsion 18 1 30 9 torsion 18 1 30 16 torsion 18 1 30 22 torsion 18 1 30 25 torsion 18 1 30 31 torsion 18 1 30 37 torsion 2 1 64 3 0.067 180.0 3 torsion 2 1 64 65 torsion 3 1 64 3 torsion 3 1 64 65 torsion 2 1 70 9 0.100 180.0 3 torsion 2 1 70 20 0.100 180.0 3 torsion 3 1 70 9 torsion 3 1 70 20 torsion 1 3 5 1 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 torsion 4 3 5 1 torsion 72 3 5 1 torsion 1 3 6 1 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 torsion 1 3 6 7 torsion 1 3 6 8 torsion 1 3 6 9 torsion 1 3 6 16 torsion 1 3 6 17 torsion 1 3 6 22 torsion 1 3 6 25 torsion 1 3 6 31 torsion 1 3 6 37 torsion 1 3 6 66 0.462 180.0 2 torsion 4 3 6 1 torsion 4 3 6 7 torsion 4 3 6 8 torsion 4 3 6 9 torsion 4 3 6 16 torsion 4 3 6 17 torsion 4 3 6 22 torsion 4 3 6 25 torsion 4 3 6 31 torsion 4 3 6 37 torsion 4 3 6 66 torsion 72 3 6 1 torsion 72 3 6 7 torsion 72 3 6 8 torsion 72 3 6 9 torsion 72 3 6 16 torsion 72 3 6 22 torsion 72 3 6 25 torsion 72 3 6 31 torsion 72 3 6 37 torsion 1 3 14 1 torsion 1 3 14 9 torsion 4 3 14 1 torsion 5 3 14 1 torsion 15 3 14 1 torsion 15 3 14 9 torsion 72 3 14 1 torsion 72 3 14 9 torsion 1 3 15 9 torsion 14 3 15 9 torsion 14 3 15 19 torsion 71 3 15 9 torsion 72 3 15 9 torsion 1 3 28 17 torsion 4 3 28 17 torsion 1 3 30 7 torsion 1 3 30 8 torsion 1 3 30 9 0.462 180.0 2 torsion 1 3 30 16 torsion 1 3 30 17 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 torsion 1 3 30 22 torsion 1 3 30 25 torsion 1 3 30 31 torsion 1 3 30 37 torsion 1 3 30 66 torsion 4 3 30 7 torsion 4 3 30 8 torsion 4 3 30 9 torsion 4 3 30 16 torsion 4 3 30 17 torsion 4 3 30 22 torsion 4 3 30 25 torsion 4 3 30 31 torsion 4 3 30 37 torsion 4 3 30 66 torsion 7 3 30 17 torsion 14 3 30 17 torsion 1 3 64 1 torsion 1 3 64 65 torsion 4 3 64 1 torsion 4 3 64 65 torsion 1 3 71 9 torsion 1 3 71 17 torsion 15 3 71 9 torsion 15 3 71 17 torsion 4 3 72 2 0.650 0.0 1 2.500 180.0 2 torsion 5 3 72 2 2.500 180.0 2 torsion 6 3 72 2 2.500 180.0 2 torsion 14 3 72 2 2.500 180.0 2 torsion 15 3 72 2 2.500 180.0 2 torsion 1 6 8 7 0.500 0.0 3 torsion 1 6 8 9 0.500 0.0 3 torsion 3 6 8 7 0.500 0.0 3 torsion 3 6 8 9 0.500 0.0 3 torsion 1 6 9 1 1.000 0.0 3 torsion 1 6 9 8 1.000 0.0 3 torsion 1 6 9 9 1.000 0.0 3 torsion 1 6 9 16 1.000 0.0 3 torsion 1 6 9 17 1.000 0.0 3 torsion 1 6 9 34 1.000 0.0 3 torsion 1 6 9 34 1.000 0.0 3 torsion 1 6 9 57 1.000 0.0 3 torsion 3 6 9 1 1.000 0.0 3 torsion 3 6 9 8 1.000 0.0 3 torsion 3 6 9 9 1.000 0.0 3 torsion 3 6 9 16 1.000 0.0 3 torsion 3 6 9 17 1.000 0.0 3 torsion 3 6 9 34 1.000 0.0 3 torsion 3 6 9 57 1.000 0.0 3 torsion 17 6 9 1 1.000 0.0 3 torsion 17 6 9 9 1.000 0.0 3 torsion 1 6 16 17 1.000 0.0 3 torsion 3 6 16 17 1.000 0.0 3 torsion 3 6 17 18 0.067 180.0 3 torsion 9 6 17 18 0.067 180.0 3 torsion 1 6 20 21 1.000 0.0 3 torsion 25 6 20 21 1.000 0.0 3 torsion 1 6 22 23 1.000 0.0 3 torsion 3 6 22 23 1.000 0.0 3 torsion 1 6 25 7 0.500 0.0 3 torsion 1 6 25 23 0.500 0.0 3 torsion 3 6 25 7 0.500 0.0 3 torsion 3 6 25 23 0.500 0.0 3 torsion 20 6 25 7 0.500 0.0 3 torsion 20 6 25 23 0.500 0.0 3 torsion 1 6 31 32 1.000 0.0 3 torsion 3 6 31 32 1.000 0.0 3 torsion 1 6 37 38 1.000 0.0 3 torsion 3 6 37 38 1.000 0.0 3 torsion 1 6 66 11 -1.697 0.0 1 -0.485 180.0 2 0.585 0.0 3 torsion 1 6 66 44 1.000 0.0 3 torsion 1 6 66 50 1.000 0.0 3 torsion 1 6 66 69 1.000 0.0 3 torsion 1 6 66 73 1.000 0.0 3 torsion 3 6 66 11 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 3 6 66 44 1.000 0.0 3 torsion 3 6 66 50 1.000 0.0 3 torsion 3 6 66 69 1.000 0.0 3 torsion 3 6 66 73 1.000 0.0 3 torsion 6 8 9 10 1.000 0.0 3 torsion 7 8 9 6 1.000 0.0 3 torsion 7 8 9 10 1.000 0.0 3 torsion 7 8 9 29 1.000 0.0 3 torsion 7 8 9 30 1.000 0.0 3 torsion 29 8 9 10 1.000 0.0 3 torsion 30 8 9 10 1.000 0.0 3 torsion 7 8 29 1 0.500 0.0 3 torsion 7 8 29 20 0.500 0.0 3 torsion 9 8 29 1 0.500 0.0 3 torsion 9 8 29 20 0.500 0.0 3 torsion 7 8 30 3 0.500 0.0 3 torsion 7 8 30 17 0.500 0.0 3 torsion 9 8 30 3 0.500 0.0 3 torsion 9 8 30 17 0.500 0.0 3 torsion 1 9 9 6 2.000 0.0 3 torsion 1 9 9 29 2.000 0.0 3 torsion 1 9 9 30 2.000 0.0 3 torsion 6 9 9 9 2.000 0.0 3 torsion 7 9 9 7 2.000 0.0 3 torsion 9 9 9 19 2.000 0.0 3 torsion 9 9 9 29 2.000 0.0 3 torsion 9 9 9 30 2.000 0.0 3 torsion 10 9 9 10 2.000 0.0 3 torsion 14 9 9 15 2.000 0.0 3 torsion 15 9 9 70 2.000 0.0 3 torsion 15 9 9 71 2.000 0.0 3 torsion 19 9 9 29 2.000 0.0 3 torsion 19 9 9 30 2.000 0.0 3 torsion 39 9 9 39 2.000 180.0 3 torsion 9 9 14 1 1.000 0.0 3 torsion 9 9 14 3 1.000 0.0 3 torsion 9 9 14 20 1.000 0.0 3 torsion 9 9 15 3 2.000 0.0 3 torsion 9 9 15 20 2.000 0.0 3 torsion 6 9 16 17 2.000 0.0 3 torsion 29 9 16 17 2.000 180.0 3 torsion 30 9 16 17 2.000 180.0 3 torsion 9 9 19 20 2.000 0.0 3 torsion 1 9 29 1 1.000 0.0 3 torsion 1 9 29 20 1.000 0.0 3 torsion 8 9 29 1 1.000 0.0 3 torsion 8 9 29 20 1.000 0.0 3 torsion 9 9 29 1 1.000 0.0 3 torsion 9 9 29 20 1.000 0.0 3 torsion 16 9 29 1 1.000 0.0 3 torsion 16 9 29 20 1.000 0.0 3 torsion 34 9 29 1 1.000 0.0 3 torsion 34 9 29 20 1.000 0.0 3 torsion 57 9 29 1 1.000 0.0 3 torsion 57 9 29 20 1.000 0.0 3 torsion 1 9 30 3 1.000 0.0 3 torsion 1 9 30 17 1.000 0.0 3 torsion 8 9 30 3 1.000 0.0 3 torsion 8 9 30 17 1.000 0.0 3 torsion 9 9 30 3 1.000 0.0 3 torsion 9 9 30 17 1.000 0.0 3 torsion 16 9 30 3 1.000 0.0 3 torsion 16 9 30 17 1.000 0.0 3 torsion 17 9 30 17 1.000 0.0 3 torsion 17 9 30 17 1.000 0.0 3 torsion 34 9 30 3 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 34 9 30 17 -3.185 0.0 1 -0.825 180.0 2 0.493 0.0 3 torsion 57 9 30 3 1.000 0.0 3 torsion 57 9 30 17 1.000 0.0 3 torsion 6 9 34 35 2.000 0.0 3 torsion 29 9 34 35 2.000 180.0 3 torsion 30 9 34 35 2.619 0.0 1 -0.620 180.0 2 0.258 0.0 3 torsion 6 9 57 56 2.000 0.0 3 torsion 29 9 57 56 2.000 180.0 3 torsion 30 9 57 56 2.000 180.0 3 torsion 9 9 70 1 1.000 0.0 3 torsion 9 9 70 20 1.000 0.0 3 torsion 9 9 71 3 1.000 0.0 3 torsion 9 9 71 17 1.000 0.0 3 torsion 11 11 11 11 7.250 180.0 2 torsion 11 11 11 26 7.250 180.0 2 torsion 11 11 11 66 7.250 180.0 2 torsion 11 11 11 67 1.325 180.0 2 torsion 11 11 11 68 1.325 180.0 2 torsion 11 11 11 75 7.250 180.0 2 torsion 26 11 11 75 7.250 180.0 2 torsion 66 11 11 75 7.250 180.0 2 torsion 67 11 11 75 1.325 180.0 2 torsion 68 11 11 75 1.325 180.0 2 torsion 75 11 11 75 7.250 180.0 2 torsion 11 11 26 11 7.250 180.0 2 torsion 11 11 26 76 7.250 180.0 2 torsion 75 11 26 11 7.250 180.0 2 torsion 75 11 26 76 7.250 180.0 2 torsion 11 11 66 6 torsion 11 11 66 29 torsion 11 11 66 30 torsion 11 11 67 40 1.325 180.0 2 torsion 11 11 67 68 1.325 180.0 2 torsion 75 11 67 40 1.325 180.0 2 torsion 75 11 67 68 1.325 180.0 2 torsion 11 11 68 50 1.325 180.0 2 torsion 11 11 68 67 1.325 180.0 2 torsion 75 11 68 50 1.325 180.0 2 torsion 75 11 68 67 1.325 180.0 2 torsion 13 12 72 2 0.650 0.0 1 2.500 180.0 2 torsion 9 15 20 21 torsion 9 15 20 70 torsion 6 16 17 18 torsion 9 16 17 18 torsion 29 16 17 18 torsion 30 16 17 18 torsion 17 16 29 1 1.000 0.0 3 torsion 17 16 29 20 1.000 0.0 3 torsion 23 16 29 20 1.000 0.0 3 torsion 17 16 30 3 1.000 0.0 3 torsion 17 16 30 17 1.000 0.0 3 torsion 18 17 28 3 torsion 18 17 30 3 torsion 18 17 30 7 torsion 18 17 30 8 torsion 18 17 30 9 0.820 180.0 2 torsion 18 17 30 16 torsion 18 17 30 22 torsion 18 17 30 25 torsion 18 17 30 31 torsion 18 17 30 37 torsion 18 17 30 66 torsion 18 17 71 3 torsion 18 17 71 9 torsion 9 19 20 21 0.4665 0.0 3 torsion 21 20 27 1 0.4665 0.0 3 torsion 21 20 29 1 0.347 0.0 3 torsion 21 20 29 7 0.2335 0.0 3 torsion 21 20 29 8 0.2335 0.0 3 torsion 21 20 29 9 0.2335 0.0 3 torsion 21 20 29 16 0.2335 0.0 3 torsion 21 20 29 22 0.2335 0.0 3 torsion 21 20 29 25 0.2335 0.0 3 torsion 21 20 29 31 0.2335 0.0 3 torsion 21 20 29 37 0.2335 0.0 3 torsion 21 20 29 64 0.2335 0.0 3 torsion 21 20 29 66 0.347 0.0 3 torsion 15 20 70 1 torsion 15 20 70 9 torsion 21 20 70 1 0.2335 0.0 3 torsion 21 20 70 9 0.2335 0.0 3 torsion 6 22 23 24 0.500 0.0 3 torsion 29 22 23 24 0.500 0.0 3 torsion 30 22 23 24 0.500 0.0 3 torsion 23 22 29 1 1.000 0.0 3 torsion 23 22 29 20 0.500 0.0 3 torsion 23 22 30 3 1.000 0.0 3 torsion 23 22 30 17 1.000 0.0 3 torsion 24 23 25 6 0.250 0.0 3 torsion 24 23 25 7 0.250 0.0 3 torsion 24 23 25 29 0.250 0.0 3 torsion 24 23 25 30 0.250 0.0 3 torsion 7 25 29 1 0.500 0.0 3 torsion 7 25 29 20 0.500 0.0 3 torsion 23 25 29 1 0.500 0.0 3 torsion 23 25 29 20 0.500 0.0 3 torsion 27 25 29 20 0.500 0.0 3 torsion 7 25 30 3 0.500 0.0 3 torsion 7 25 30 17 0.500 0.0 3 torsion 23 25 30 3 0.500 0.0 3 torsion 23 25 30 17 0.500 0.0 3 torsion 11 26 76 24 1.682 180.0 2 torsion 1 29 31 32 1.000 0.0 3 torsion 20 29 31 32 1.000 0.0 3 torsion 1 29 37 38 1.000 0.0 3 torsion 20 29 37 38 1.000 0.0 3 torsion 1 29 66 11 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 1 29 66 44 1.000 0.0 3 torsion 1 29 66 50 1.000 0.0 3 torsion 1 29 66 69 1.000 0.0 3 torsion 1 29 66 73 1.000 0.0 3 torsion 20 29 66 11 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 20 29 66 44 1.000 0.0 3 torsion 20 29 66 50 1.000 0.0 3 torsion 20 29 66 69 1.000 0.0 3 torsion 20 29 66 73 1.000 0.0 3 torsion 1 30 30 17 0.500 0.0 3 torsion 3 30 31 32 1.000 0.0 3 torsion 17 30 31 32 1.000 0.0 3 torsion 3 30 37 38 1.000 0.0 3 torsion 17 30 37 38 1.000 0.0 3 torsion 3 30 66 11 1.000 0.0 3 torsion 3 30 66 44 1.000 0.0 3 torsion 3 30 66 50 1.000 0.0 3 torsion 3 30 66 69 1.000 0.0 3 torsion 3 30 66 73 1.000 0.0 3 torsion 17 30 66 11 1.000 0.0 3 torsion 17 30 66 44 1.000 0.0 3 torsion 17 30 66 50 1.000 0.0 3 torsion 17 30 66 69 1.000 0.0 3 torsion 17 30 66 73 1.000 0.0 3 torsion 6 31 32 33 0.750 0.0 3 torsion 29 31 32 33 0.750 0.0 3 torsion 30 31 32 33 0.750 0.0 3 torsion 9 34 35 36 0.925 0.0 1 -0.576 180.0 2 0.677 0.0 3 torsion 6 37 38 38 1.000 0.0 3 torsion 29 37 38 38 0.750 0.0 3 torsion 30 37 38 38 0.750 0.0 3 torsion 37 38 38 37 3.500 0.0 2 0.600 0.0 3 torsion 41 40 43 42 2.325 180.0 2 torsion 41 40 43 75 2.325 180.0 2 torsion 45 40 43 42 2.325 180.0 2 torsion 45 40 43 75 2.325 180.0 2 torsion 73 40 43 42 2.325 180.0 2 torsion 73 40 43 75 2.325 180.0 2 torsion 41 40 45 44 1.500 180.0 2 torsion 41 40 45 50 1.500 180.0 2 torsion 41 40 45 75 1.500 180.0 2 torsion 43 40 45 44 1.500 180.0 2 torsion 43 40 45 75 1.500 180.0 2 torsion 67 40 45 50 1.500 180.0 2 torsion 67 40 45 75 1.500 180.0 2 torsion 41 40 67 11 1.525 180.0 2 torsion 41 40 67 68 1.525 180.0 2 torsion 45 40 67 11 1.525 180.0 2 torsion 45 40 67 68 1.525 180.0 2 torsion 41 40 73 66 1.400 180.0 2 torsion 41 40 73 74 1.400 180.0 2 torsion 43 40 73 66 1.400 180.0 2 torsion 43 40 73 74 1.400 180.0 2 torsion 44 42 43 40 5.000 180.0 2 torsion 44 42 43 75 5.000 180.0 2 torsion 74 42 43 40 5.000 180.0 2 torsion 74 42 43 75 5.000 180.0 2 torsion 43 42 44 45 2.400 180.0 2 torsion 43 42 44 66 2.400 180.0 2 torsion 43 42 74 73 2.400 180.0 2 torsion 43 42 74 75 2.400 180.0 2 torsion 42 44 45 40 3.975 180.0 2 torsion 42 44 45 75 3.975 180.0 2 torsion 66 44 45 40 3.975 180.0 2 torsion 66 44 45 75 3.975 180.0 2 torsion 42 44 66 6 torsion 42 44 66 29 torsion 42 44 66 30 torsion 45 44 66 6 torsion 45 44 66 29 torsion 45 44 66 30 torsion 40 45 50 66 5.900 180.0 2 torsion 40 45 50 68 5.900 180.0 2 torsion 75 45 50 66 5.900 180.0 2 torsion 75 45 50 68 5.900 180.0 2 torsion 47 46 48 46 2.325 180.0 2 torsion 47 46 48 75 2.325 180.0 2 torsion 49 46 48 46 2.325 180.0 2 torsion 49 46 48 75 2.325 180.0 2 torsion 69 46 48 46 2.325 180.0 2 torsion 69 46 48 75 2.325 180.0 2 torsion 47 46 49 69 1.500 180.0 2 torsion 47 46 49 75 1.500 180.0 2 torsion 48 46 49 69 1.500 180.0 2 torsion 48 46 49 75 1.500 180.0 2 torsion 47 46 69 66 1.400 180.0 2 torsion 47 46 69 49 1.400 180.0 2 torsion 48 46 69 66 1.400 180.0 2 torsion 48 46 69 49 1.400 180.0 2 torsion 46 49 69 46 3.975 180.0 2 torsion 46 49 69 66 3.975 180.0 2 torsion 75 49 69 46 3.975 180.0 2 torsion 75 49 69 66 3.975 180.0 2 torsion 45 50 66 6 torsion 45 50 66 29 torsion 45 50 66 30 torsion 68 50 66 6 torsion 68 50 66 29 torsion 68 50 66 30 torsion 45 50 68 11 0.600 180.0 2 torsion 45 50 68 67 0.600 180.0 2 torsion 66 50 68 11 0.600 180.0 2 torsion 66 50 68 67 0.600 180.0 2 torsion 52 51 53 51 1.700 180.0 2 torsion 52 51 53 54 1.700 180.0 2 torsion 51 53 54 55 1.700 180.0 2 torsion 51 53 54 56 1.700 180.0 2 torsion 53 54 56 57 torsion 55 54 56 57 torsion 54 56 57 9 2.000 180.0 3 torsion 10 61 62 63 0.100 0.0 2 0.725 0.0 3 torsion 6 66 69 46 torsion 6 66 69 49 torsion 29 66 69 46 torsion 29 66 69 49 torsion 30 66 69 46 torsion 30 66 69 49 torsion 6 66 73 40 torsion 6 66 73 74 torsion 29 66 73 40 torsion 29 66 73 74 torsion 30 66 73 40 torsion 30 66 73 74 torsion 11 67 68 11 1.100 180.0 2 torsion 11 67 68 50 1.100 180.0 2 torsion 40 67 68 11 1.100 180.0 2 torsion 40 67 68 50 1.100 180.0 2 torsion 40 73 74 42 3.575 180.0 2 torsion 40 73 74 75 3.575 180.0 2 torsion 66 73 74 42 3.575 180.0 2 torsion 66 73 74 75 3.575 180.0 2 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 1 0.500 charge 2 -0.500 charge 3 -0.570 charge 4 0.370 charge 5 0.200 charge 6 0.200 charge 7 0.000 charge 8 0.000 charge 9 0.000 charge 10 0.000 charge 11 -0.115 charge 12 -0.850 charge 13 0.425 charge 14 0.285 charge 15 0.285 charge 16 -0.100 charge 17 0.700 charge 18 -0.800 charge 19 0.310 charge 20 -0.300 charge 21 0.330 charge 22 0.265 charge 23 -0.700 charge 24 0.435 charge 25 0.265 charge 26 0.150 charge 27 0.310 charge 28 0.100 charge 29 0.310 charge 30 0.100 charge 31 0.180 charge 32 -0.450 charge 33 0.270 charge 34 0.235 charge 35 -0.470 charge 36 0.235 charge 37 0.300 charge 38 -0.300 charge 39 0.200 charge 40 -0.570 charge 41 0.420 charge 42 -0.490 charge 43 0.295 charge 44 -0.015 charge 45 0.015 charge 46 -0.540 charge 47 0.460 charge 48 0.385 charge 49 0.215 charge 50 -0.170 charge 51 -0.800 charge 52 0.460 charge 53 0.640 charge 54 -0.700 charge 55 0.440 charge 56 0.310 charge 57 0.070 charge 58 0.550 charge 59 -0.450 charge 60 0.250 charge 61 0.250 charge 62 -0.400 charge 63 0.250 charge 64 0.200 charge 65 0.000 charge 66 0.115 charge 67 0.130 charge 68 -0.055 charge 69 0.215 charge 70 0.355 charge 71 0.185 charge 72 0.000 charge 73 0.015 charge 74 -0.015 charge 75 0.115 charge 76 -0.585 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 3 biotype 2 CA "Glycine" 5 biotype 3 C "Glycine" 1 biotype 4 HN "Glycine" 4 biotype 5 O "Glycine" 2 biotype 6 HA "Glycine" 0 biotype 7 N "Alanine" 3 biotype 8 CA "Alanine" 6 biotype 9 C "Alanine" 1 biotype 10 HN "Alanine" 4 biotype 11 O "Alanine" 2 biotype 12 HA "Alanine" 0 biotype 13 CB "Alanine" 7 biotype 14 HB "Alanine" 0 biotype 15 N "Valine" 3 biotype 16 CA "Valine" 6 biotype 17 C "Valine" 1 biotype 18 HN "Valine" 4 biotype 19 O "Valine" 2 biotype 20 HA "Valine" 0 biotype 21 CB "Valine" 8 biotype 22 HB "Valine" 0 biotype 23 CG1 "Valine" 7 biotype 24 HG1 "Valine" 0 biotype 25 CG2 "Valine" 7 biotype 26 HG2 "Valine" 0 biotype 27 N "Leucine" 3 biotype 28 CA "Leucine" 6 biotype 29 C "Leucine" 1 biotype 30 HN "Leucine" 4 biotype 31 O "Leucine" 2 biotype 32 HA "Leucine" 0 biotype 33 CB "Leucine" 9 biotype 34 HB "Leucine" 0 biotype 35 CG "Leucine" 8 biotype 36 HG "Leucine" 0 biotype 37 CD1 "Leucine" 7 biotype 38 HD1 "Leucine" 0 biotype 39 CD2 "Leucine" 7 biotype 40 HD2 "Leucine" 0 biotype 41 N "Isoleucine" 3 biotype 42 CA "Isoleucine" 6 biotype 43 C "Isoleucine" 1 biotype 44 HN "Isoleucine" 4 biotype 45 O "Isoleucine" 2 biotype 46 HA "Isoleucine" 0 biotype 47 CB "Isoleucine" 8 biotype 48 HB "Isoleucine" 0 biotype 49 CG1 "Isoleucine" 9 biotype 50 HG1 "Isoleucine" 0 biotype 51 CG2 "Isoleucine" 7 biotype 52 HG2 "Isoleucine" 0 biotype 53 CD "Isoleucine" 10 biotype 54 HD "Isoleucine" 0 biotype 55 N "Serine" 3 biotype 56 CA "Serine" 6 biotype 57 C "Serine" 1 biotype 58 HN "Serine" 4 biotype 59 O "Serine" 2 biotype 60 HA "Serine" 0 biotype 61 CB "Serine" 22 biotype 62 HB "Serine" 0 biotype 63 OG "Serine" 23 biotype 64 HG "Serine" 24 biotype 65 N "Threonine" 3 biotype 66 CA "Threonine" 6 biotype 67 C "Threonine" 1 biotype 68 HN "Threonine" 4 biotype 69 O "Threonine" 2 biotype 70 HA "Threonine" 0 biotype 71 CB "Threonine" 25 biotype 72 HB "Threonine" 0 biotype 73 OG1 "Threonine" 23 biotype 74 HG1 "Threonine" 24 biotype 75 CG2 "Threonine" 7 biotype 76 HG2 "Threonine" 0 biotype 77 N "Cysteine (-SH)" 3 biotype 78 CA "Cysteine (-SH)" 6 biotype 79 C "Cysteine (-SH)" 1 biotype 80 HN "Cysteine (-SH)" 4 biotype 81 O "Cysteine (-SH)" 2 biotype 82 HA "Cysteine (-SH)" 0 biotype 83 CB "Cysteine (-SH)" 31 biotype 84 HB "Cysteine (-SH)" 0 biotype 85 SG "Cysteine (-SH)" 32 biotype 86 HG "Cysteine (-SH)" 33 biotype 87 N "Cystine (-SS-)" 3 biotype 88 CA "Cystine (-SS-)" 6 biotype 89 C "Cystine (-SS-)" 1 biotype 90 HN "Cystine (-SS-)" 4 biotype 91 O "Cystine (-SS-)" 2 biotype 92 HA "Cystine (-SS-)" 0 biotype 93 CB "Cystine (-SS-)" 37 biotype 94 HB "Cystine (-SS-)" 0 biotype 95 SG "Cystine (-SS-)" 38 biotype 96 N "Proline" 3 biotype 97 CA "Proline" 14 biotype 98 C "Proline" 1 biotype 99 O "Proline" 2 biotype 100 HA "Proline" 0 biotype 101 CB "Proline" 9 biotype 102 HB "Proline" 0 biotype 103 CG "Proline" 9 biotype 104 HG "Proline" 0 biotype 105 CD "Proline" 15 biotype 106 HD "Proline" 0 biotype 107 N "Phenylalanine" 3 biotype 108 CA "Phenylalanine" 6 biotype 109 C "Phenylalanine" 1 biotype 110 HN "Phenylalanine" 4 biotype 111 O "Phenylalanine" 2 biotype 112 HA "Phenylalanine" 0 biotype 113 CB "Phenylalanine" 66 biotype 114 HB "Phenylalanine" 0 biotype 115 CG "Phenylalanine" 11 biotype 116 CD "Phenylalanine" 11 biotype 117 HD "Phenylalanine" 75 biotype 118 CE "Phenylalanine" 11 biotype 119 HE "Phenylalanine" 75 biotype 120 CZ "Phenylalanine" 11 biotype 121 HZ "Phenylalanine" 75 biotype 122 N "Tyrosine" 3 biotype 123 CA "Tyrosine" 6 biotype 124 C "Tyrosine" 1 biotype 125 HN "Tyrosine" 4 biotype 126 O "Tyrosine" 2 biotype 127 HA "Tyrosine" 0 biotype 128 CB "Tyrosine" 66 biotype 129 HB "Tyrosine" 0 biotype 130 CG "Tyrosine" 11 biotype 131 CD "Tyrosine" 11 biotype 132 HD "Tyrosine" 75 biotype 133 CE "Tyrosine" 11 biotype 134 HE "Tyrosine" 75 biotype 135 CZ "Tyrosine" 26 biotype 136 OH "Tyrosine" 76 biotype 137 HH "Tyrosine" 24 biotype 138 N "Tryptophan" 3 biotype 139 CA "Tryptophan" 6 biotype 140 C "Tryptophan" 1 biotype 141 HN "Tryptophan" 4 biotype 142 O "Tryptophan" 2 biotype 143 HA "Tryptophan" 0 biotype 144 CB "Tryptophan" 66 biotype 145 HB "Tryptophan" 0 biotype 146 CG "Tryptophan" 50 biotype 147 CD1 "Tryptophan" 45 biotype 148 HD1 "Tryptophan" 75 biotype 149 CD2 "Tryptophan" 68 biotype 150 NE1 "Tryptophan" 40 biotype 151 HE1 "Tryptophan" 41 biotype 152 CE2 "Tryptophan" 67 biotype 153 CE3 "Tryptophan" 11 biotype 154 HE3 "Tryptophan" 75 biotype 155 CZ2 "Tryptophan" 11 biotype 156 HZ2 "Tryptophan" 75 biotype 157 CZ3 "Tryptophan" 11 biotype 158 HZ3 "Tryptophan" 75 biotype 159 CH2 "Tryptophan" 11 biotype 160 HH2 "Tryptophan" 75 biotype 161 N "Histidine (+)" 3 biotype 162 CA "Histidine (+)" 6 biotype 163 C "Histidine (+)" 1 biotype 164 HN "Histidine (+)" 4 biotype 165 O "Histidine (+)" 2 biotype 166 HA "Histidine (+)" 0 biotype 167 CB "Histidine (+)" 66 biotype 168 HB "Histidine (+)" 0 biotype 169 CG "Histidine (+)" 69 biotype 170 ND1 "Histidine (+)" 46 biotype 171 HD1 "Histidine (+)" 47 biotype 172 CD2 "Histidine (+)" 49 biotype 173 HD2 "Histidine (+)" 75 biotype 174 CE1 "Histidine (+)" 48 biotype 175 HE1 "Histidine (+)" 75 biotype 176 NE2 "Histidine (+)" 46 biotype 177 HE2 "Histidine (+)" 47 biotype 178 N "Histidine (HD)" 3 biotype 179 CA "Histidine (HD)" 6 biotype 180 C "Histidine (HD)" 1 biotype 181 HN "Histidine (HD)" 4 biotype 182 O "Histidine (HD)" 2 biotype 183 HA "Histidine (HD)" 0 biotype 184 CB "Histidine (HD)" 66 biotype 185 HB "Histidine (HD)" 0 biotype 186 CG "Histidine (HD)" 73 biotype 187 ND1 "Histidine (HD)" 40 biotype 188 HD1 "Histidine (HD)" 41 biotype 189 CD2 "Histidine (HD)" 74 biotype 190 HD2 "Histidine (HD)" 75 biotype 191 CE1 "Histidine (HD)" 43 biotype 192 HE1 "Histidine (HD)" 75 biotype 193 NE2 "Histidine (HD)" 42 biotype 194 N "Histidine (HE)" 3 biotype 195 CA "Histidine (HE)" 6 biotype 196 C "Histidine (HE)" 1 biotype 197 HN "Histidine (HE)" 4 biotype 198 O "Histidine (HE)" 2 biotype 199 HA "Histidine (HE)" 0 biotype 200 CB "Histidine (HE)" 66 biotype 201 HB "Histidine (HE)" 0 biotype 202 CG "Histidine (HE)" 44 biotype 203 ND1 "Histidine (HE)" 42 biotype 204 CD2 "Histidine (HE)" 45 biotype 205 HD2 "Histidine (HE)" 75 biotype 206 CE1 "Histidine (HE)" 43 biotype 207 HE1 "Histidine (HE)" 75 biotype 208 NE2 "Histidine (HE)" 40 biotype 209 HE2 "Histidine (HE)" 41 biotype 210 N "Aspartic Acid" 3 biotype 211 CA "Aspartic Acid" 6 biotype 212 C "Aspartic Acid" 1 biotype 213 HN "Aspartic Acid" 4 biotype 214 O "Aspartic Acid" 2 biotype 215 HA "Aspartic Acid" 0 biotype 216 CB "Aspartic Acid" 16 biotype 217 HB "Aspartic Acid" 0 biotype 218 CG "Aspartic Acid" 17 biotype 219 OD "Aspartic Acid" 18 biotype 220 N "Asparagine" 3 biotype 221 CA "Asparagine" 6 biotype 222 C "Asparagine" 1 biotype 223 HN "Asparagine" 4 biotype 224 O "Asparagine" 2 biotype 225 HA "Asparagine" 0 biotype 226 CB "Asparagine" 9 biotype 227 HB "Asparagine" 0 biotype 228 CG "Asparagine" 1 biotype 229 OD1 "Asparagine" 2 biotype 230 ND2 "Asparagine" 12 biotype 231 HD2 "Asparagine" 13 biotype 232 N "Glutamic Acid" 3 biotype 233 CA "Glutamic Acid" 6 biotype 234 C "Glutamic Acid" 1 biotype 235 HN "Glutamic Acid" 4 biotype 236 O "Glutamic Acid" 2 biotype 237 HA "Glutamic Acid" 0 biotype 238 CB "Glutamic Acid" 9 biotype 239 HB "Glutamic Acid" 0 biotype 240 CG "Glutamic Acid" 16 biotype 241 HG "Glutamic Acid" 0 biotype 242 CD "Glutamic Acid" 17 biotype 243 OE "Glutamic Acid" 18 biotype 244 N "Glutamine" 3 biotype 245 CA "Glutamine" 6 biotype 246 C "Glutamine" 1 biotype 247 HN "Glutamine" 4 biotype 248 O "Glutamine" 2 biotype 249 HA "Glutamine" 0 biotype 250 CB "Glutamine" 9 biotype 251 HB "Glutamine" 0 biotype 252 CG "Glutamine" 9 biotype 253 HG "Glutamine" 0 biotype 254 CD "Glutamine" 1 biotype 255 OE1 "Glutamine" 2 biotype 256 NE2 "Glutamine" 12 biotype 257 HE2 "Glutamine" 13 biotype 258 N "Methionine" 3 biotype 259 CA "Methionine" 6 biotype 260 C "Methionine" 1 biotype 261 HN "Methionine" 4 biotype 262 O "Methionine" 2 biotype 263 HA "Methionine" 0 biotype 264 CB "Methionine" 9 biotype 265 HB "Methionine" 0 biotype 266 CG "Methionine" 34 biotype 267 HG "Methionine" 0 biotype 268 SD "Methionine" 35 biotype 269 CE "Methionine" 36 biotype 270 HE "Methionine" 0 biotype 271 N "Lysine" 3 biotype 272 CA "Lysine" 6 biotype 273 C "Lysine" 1 biotype 274 HN "Lysine" 4 biotype 275 O "Lysine" 2 biotype 276 HA "Lysine" 0 biotype 277 CB "Lysine" 9 biotype 278 HB "Lysine" 0 biotype 279 CG "Lysine" 9 biotype 280 HG "Lysine" 0 biotype 281 CD "Lysine" 9 biotype 282 HD "Lysine" 0 biotype 283 CE "Lysine" 19 biotype 284 HE "Lysine" 0 biotype 285 NZ "Lysine" 20 biotype 286 HZ "Lysine" 21 biotype 287 N "Arginine" 3 biotype 288 CA "Arginine" 6 biotype 289 C "Arginine" 1 biotype 290 HN "Arginine" 4 biotype 291 O "Arginine" 2 biotype 292 HA "Arginine" 0 biotype 293 CB "Arginine" 9 biotype 294 HB "Arginine" 0 biotype 295 CG "Arginine" 57 biotype 296 HG "Arginine" 0 biotype 297 CD "Arginine" 56 biotype 298 HD "Arginine" 0 biotype 299 NE "Arginine" 54 biotype 300 HE "Arginine" 55 biotype 301 CZ "Arginine" 53 biotype 302 NH "Arginine" 51 biotype 303 HH "Arginine" 52 biotype 304 N "Ornithine" 3 biotype 305 CA "Ornithine" 6 biotype 306 C "Ornithine" 1 biotype 307 HN "Ornithine" 4 biotype 308 O "Ornithine" 2 biotype 309 HA "Ornithine" 0 biotype 310 CB "Ornithine" 9 biotype 311 HB "Ornithine" 0 biotype 312 CG "Ornithine" 9 biotype 313 HG "Ornithine" 0 biotype 314 CD "Ornithine" 19 biotype 315 HD "Ornithine" 0 biotype 316 NE "Ornithine" 20 biotype 317 HE "Ornithine" 21 biotype 318 N "MethylAlanine (AIB)" 3 biotype 319 CA "MethylAlanine (AIB)" 64 biotype 320 C "MethylAlanine (AIB)" 1 biotype 321 HN "MethylAlanine (AIB)" 4 biotype 322 O "MethylAlanine (AIB)" 2 biotype 323 CB "MethylAlanine (AIB)" 65 biotype 324 HB "MethylAlanine (AIB)" 0 biotype 325 N "Pyroglutamic Acid" 999 biotype 326 CA "Pyroglutamic Acid" 999 biotype 327 C "Pyroglutamic Acid" 999 biotype 328 HN "Pyroglutamic Acid" 999 biotype 329 O "Pyroglutamic Acid" 999 biotype 330 HA "Pyroglutamic Acid" 0 biotype 331 CB "Pyroglutamic Acid" 999 biotype 332 HB "Pyroglutamic Acid" 0 biotype 333 CG "Pyroglutamic Acid" 999 biotype 334 HG "Pyroglutamic Acid" 0 biotype 335 CD "Pyroglutamic Acid" 999 biotype 336 OE "Pyroglutamic Acid" 999 biotype 337 C "Formyl N-Terminus" 72 biotype 338 H "Formyl N-Terminus" 0 biotype 339 O "Formyl N-Terminus" 2 biotype 340 CH3 "Acetyl N-Terminus" 7 biotype 341 H "Acetyl N-Terminus" 0 biotype 342 C "Acetyl N-Terminus" 1 biotype 343 O "Acetyl N-Terminus" 2 biotype 344 N "Amide C-Terminus" 12 biotype 345 HN "Amide C-Terminus" 13 biotype 346 N "N-MeAmide C-Terminus" 3 biotype 347 HN "N-MeAmide C-Terminus" 4 biotype 348 CH3 "N-MeAmide C-Terminus" 39 biotype 349 H "N-MeAmide C-Terminus" 0 biotype 350 N "N-Terminal GLY" 20 biotype 351 CA "N-Terminal GLY" 27 biotype 352 C "N-Terminal GLY" 1 biotype 353 HN "N-Terminal GLY" 21 biotype 354 O "N-Terminal GLY" 2 biotype 355 HA "N-Terminal GLY" 0 biotype 356 N "N-Terminal ALA" 20 biotype 357 CA "N-Terminal ALA" 29 biotype 358 C "N-Terminal ALA" 1 biotype 359 HN "N-Terminal ALA" 21 biotype 360 O "N-Terminal ALA" 2 biotype 361 HA "N-Terminal ALA" 0 biotype 362 N "N-Terminal VAL" 20 biotype 363 CA "N-Terminal VAL" 29 biotype 364 C "N-Terminal VAL" 1 biotype 365 HN "N-Terminal VAL" 21 biotype 366 O "N-Terminal VAL" 2 biotype 367 HA "N-Terminal VAL" 0 biotype 368 N "N-Terminal LEU" 20 biotype 369 CA "N-Terminal LEU" 29 biotype 370 C "N-Terminal LEU" 1 biotype 371 HN "N-Terminal LEU" 21 biotype 372 O "N-Terminal LEU" 2 biotype 373 HA "N-Terminal LEU" 0 biotype 374 N "N-Terminal ILE" 20 biotype 375 CA "N-Terminal ILE" 29 biotype 376 C "N-Terminal ILE" 1 biotype 377 HN "N-Terminal ILE" 21 biotype 378 O "N-Terminal ILE" 2 biotype 379 HA "N-Terminal ILE" 0 biotype 380 N "N-Terminal SER" 20 biotype 381 CA "N-Terminal SER" 29 biotype 382 C "N-Terminal SER" 1 biotype 383 HN "N-Terminal SER" 21 biotype 384 O "N-Terminal SER" 2 biotype 385 HA "N-Terminal SER" 0 biotype 386 N "N-Terminal THR" 20 biotype 387 CA "N-Terminal THR" 29 biotype 388 C "N-Terminal THR" 1 biotype 389 HN "N-Terminal THR" 21 biotype 390 O "N-Terminal THR" 2 biotype 391 HA "N-Terminal THR" 0 biotype 392 N "N-Terminal CYS (-SH)" 20 biotype 393 CA "N-Terminal CYS (-SH)" 29 biotype 394 C "N-Terminal CYS (-SH)" 1 biotype 395 HN "N-Terminal CYS (-SH)" 21 biotype 396 O "N-Terminal CYS (-SH)" 2 biotype 397 HA "N-Terminal CYS (-SH)" 0 biotype 398 N "N-Terminal CYS (-SS)" 20 biotype 399 CA "N-Terminal CYS (-SS)" 29 biotype 400 C "N-Terminal CYS (-SS)" 1 biotype 401 HN "N-Terminal CYS (-SS)" 21 biotype 402 O "N-Terminal CYS (-SS)" 2 biotype 403 HA "N-Terminal CYS (-SS)" 0 biotype 404 N "N-Terminal PRO" 20 biotype 405 CA "N-Terminal PRO" 70 biotype 406 C "N-Terminal PRO" 1 biotype 407 HN "N-Terminal PRO" 21 biotype 408 O "N-Terminal PRO" 2 biotype 409 HA "N-Terminal PRO" 0 biotype 410 CD "N-Terminal PRO" 15 biotype 411 HD "N-Terminal PRO" 0 biotype 412 N "N-Terminal PHE" 20 biotype 413 CA "N-Terminal PHE" 29 biotype 414 C "N-Terminal PHE" 1 biotype 415 HN "N-Terminal PHE" 21 biotype 416 O "N-Terminal PHE" 2 biotype 417 HA "N-Terminal PHE" 0 biotype 418 N "N-Terminal TYR" 20 biotype 419 CA "N-Terminal TYR" 29 biotype 420 C "N-Terminal TYR" 1 biotype 421 HN "N-Terminal TYR" 21 biotype 422 O "N-Terminal TYR" 2 biotype 423 HA "N-Terminal TYR" 0 biotype 424 N "N-Terminal TRP" 20 biotype 425 CA "N-Terminal TRP" 29 biotype 426 C "N-Terminal TRP" 1 biotype 427 HN "N-Terminal TRP" 21 biotype 428 O "N-Terminal TRP" 2 biotype 429 HA "N-Terminal TRP" 0 biotype 430 N "N-Terminal HIS (+)" 20 biotype 431 CA "N-Terminal HIS (+)" 29 biotype 432 C "N-Terminal HIS (+)" 1 biotype 433 HN "N-Terminal HIS (+)" 21 biotype 434 O "N-Terminal HIS (+)" 2 biotype 435 HA "N-Terminal HIS (+)" 0 biotype 436 N "N-Terminal HIS (HD)" 20 biotype 437 CA "N-Terminal HIS (HD)" 29 biotype 438 C "N-Terminal HIS (HD)" 1 biotype 439 HN "N-Terminal HIS (HD)" 21 biotype 440 O "N-Terminal HIS (HD)" 2 biotype 441 HA "N-Terminal HIS (HD)" 0 biotype 442 N "N-Terminal HIS (HE)" 20 biotype 443 CA "N-Terminal HIS (HE)" 29 biotype 444 C "N-Terminal HIS (HE)" 1 biotype 445 HN "N-Terminal HIS (HE)" 21 biotype 446 O "N-Terminal HIS (HE)" 2 biotype 447 HA "N-Terminal HIS (HE)" 0 biotype 448 N "N-Terminal ASP" 20 biotype 449 CA "N-Terminal ASP" 29 biotype 450 C "N-Terminal ASP" 1 biotype 451 HN "N-Terminal ASP" 21 biotype 452 O "N-Terminal ASP" 2 biotype 453 HA "N-Terminal ASP" 0 biotype 454 N "N-Terminal ASN" 20 biotype 455 CA "N-Terminal ASN" 29 biotype 456 C "N-Terminal ASN" 1 biotype 457 HN "N-Terminal ASN" 21 biotype 458 O "N-Terminal ASN" 2 biotype 459 HA "N-Terminal ASN" 0 biotype 460 N "N-Terminal GLU" 20 biotype 461 CA "N-Terminal GLU" 29 biotype 462 C "N-Terminal GLU" 1 biotype 463 HN "N-Terminal GLU" 21 biotype 464 O "N-Terminal GLU" 2 biotype 465 HA "N-Terminal GLU" 0 biotype 466 N "N-Terminal GLN" 20 biotype 467 CA "N-Terminal GLN" 29 biotype 468 C "N-Terminal GLN" 1 biotype 469 HN "N-Terminal GLN" 21 biotype 470 O "N-Terminal GLN" 2 biotype 471 HA "N-Terminal GLN" 0 biotype 472 N "N-Terminal MET" 20 biotype 473 CA "N-Terminal MET" 29 biotype 474 C "N-Terminal MET" 1 biotype 475 HN "N-Terminal MET" 21 biotype 476 O "N-Terminal MET" 2 biotype 477 HA "N-Terminal MET" 0 biotype 478 N "N-Terminal LYS" 20 biotype 479 CA "N-Terminal LYS" 29 biotype 480 C "N-Terminal LYS" 1 biotype 481 HN "N-Terminal LYS" 21 biotype 482 O "N-Terminal LYS" 2 biotype 483 HA "N-Terminal LYS" 0 biotype 484 N "N-Terminal ARG" 20 biotype 485 CA "N-Terminal ARG" 29 biotype 486 C "N-Terminal ARG" 1 biotype 487 HN "N-Terminal ARG" 21 biotype 488 O "N-Terminal ARG" 2 biotype 489 HA "N-Terminal ARG" 0 biotype 490 N "N-Terminal ORN" 20 biotype 491 CA "N-Terminal ORN" 29 biotype 492 C "N-Terminal ORN" 1 biotype 493 HN "N-Terminal ORN" 21 biotype 494 O "N-Terminal ORN" 2 biotype 495 HA "N-Terminal ORN" 0 biotype 496 N "N-Terminal AIB" 20 biotype 497 CA "N-Terminal AIB" 999 biotype 498 C "N-Terminal AIB" 1 biotype 499 HN "N-Terminal AIB" 21 biotype 500 O "N-Terminal AIB" 2 biotype 501 N "C-Terminal GLY" 3 biotype 502 CA "C-Terminal GLY" 28 biotype 503 C "C-Terminal GLY" 17 biotype 504 HN "C-Terminal GLY" 4 biotype 505 OXT "C-Terminal GLY" 18 biotype 506 HA "C-Terminal GLY" 0 biotype 507 N "C-Terminal ALA" 3 biotype 508 CA "C-Terminal ALA" 30 biotype 509 C "C-Terminal ALA" 17 biotype 510 HN "C-Terminal ALA" 4 biotype 511 OXT "C-Terminal ALA" 18 biotype 512 HA "C-Terminal ALA" 0 biotype 513 N "C-Terminal VAL" 3 biotype 514 CA "C-Terminal VAL" 30 biotype 515 C "C-Terminal VAL" 17 biotype 516 HN "C-Terminal VAL" 4 biotype 517 OXT "C-Terminal VAL" 18 biotype 518 HA "C-Terminal VAL" 0 biotype 519 N "C-Terminal LEU" 3 biotype 520 CA "C-Terminal LEU" 30 biotype 521 C "C-Terminal LEU" 17 biotype 522 HN "C-Terminal LEU" 4 biotype 523 OXT "C-Terminal LEU" 18 biotype 524 HA "C-Terminal LEU" 0 biotype 525 N "C-Terminal ILE" 3 biotype 526 CA "C-Terminal ILE" 30 biotype 527 C "C-Terminal ILE" 17 biotype 528 HN "C-Terminal ILE" 4 biotype 529 OXT "C-Terminal ILE" 18 biotype 530 HA "C-Terminal ILE" 0 biotype 531 N "C-Terminal SER" 3 biotype 532 CA "C-Terminal SER" 30 biotype 533 C "C-Terminal SER" 17 biotype 534 HN "C-Terminal SER" 4 biotype 535 OXT "C-Terminal SER" 18 biotype 536 HA "C-Terminal SER" 0 biotype 537 N "C-Terminal THR" 3 biotype 538 CA "C-Terminal THR" 30 biotype 539 C "C-Terminal THR" 17 biotype 540 HN "C-Terminal THR" 4 biotype 541 OXT "C-Terminal THR" 18 biotype 542 HA "C-Terminal THR" 0 biotype 543 N "C-Terminal CYS (-SH)" 3 biotype 544 CA "C-Terminal CYS (-SH)" 30 biotype 545 C "C-Terminal CYS (-SH)" 17 biotype 546 HN "C-Terminal CYS (-SH)" 4 biotype 547 OXT "C-Terminal CYS (-SH)" 18 biotype 548 HA "C-Terminal CYS (-SH)" 0 biotype 549 N "C-Terminal CYS (-SS)" 3 biotype 550 CA "C-Terminal CYS (-SS)" 30 biotype 551 C "C-Terminal CYS (-SS)" 17 biotype 552 HN "C-Terminal CYS (-SS)" 4 biotype 553 OXT "C-Terminal CYS (-SS)" 18 biotype 554 HA "C-Terminal CYS (-SS)" 0 biotype 555 N "C-Terminal PRO" 3 biotype 556 CA "C-Terminal PRO" 71 biotype 557 C "C-Terminal PRO" 17 biotype 558 OXT "C-Terminal PRO" 18 biotype 559 HA "C-Terminal PRO" 0 biotype 560 N "C-Terminal PHE" 3 biotype 561 CA "C-Terminal PHE" 30 biotype 562 C "C-Terminal PHE" 17 biotype 563 HN "C-Terminal PHE" 4 biotype 564 OXT "C-Terminal PHE" 18 biotype 565 HA "C-Terminal PHE" 0 biotype 566 N "C-Terminal TYR" 3 biotype 567 CA "C-Terminal TYR" 30 biotype 568 C "C-Terminal TYR" 17 biotype 569 HN "C-Terminal TYR" 4 biotype 570 OXT "C-Terminal TYR" 18 biotype 571 HA "C-Terminal TYR" 0 biotype 572 N "C-Terminal TRP" 3 biotype 573 CA "C-Terminal TRP" 30 biotype 574 C "C-Terminal TRP" 17 biotype 575 HN "C-Terminal TRP" 4 biotype 576 OXT "C-Terminal TRP" 18 biotype 577 HA "C-Terminal TRP" 0 biotype 578 N "C-Terminal HIS (+)" 3 biotype 579 CA "C-Terminal HIS (+)" 30 biotype 580 C "C-Terminal HIS (+)" 17 biotype 581 HN "C-Terminal HIS (+)" 4 biotype 582 OXT "C-Terminal HIS (+)" 18 biotype 583 HA "C-Terminal HIS (+)" 0 biotype 584 N "C-Terminal HIS (HD)" 3 biotype 585 CA "C-Terminal HIS (HD)" 30 biotype 586 C "C-Terminal HIS (HD)" 17 biotype 587 HN "C-Terminal HIS (HD)" 4 biotype 588 OXT "C-Terminal HIS (HD)" 18 biotype 589 HA "C-Terminal HIS (HD)" 0 biotype 590 N "C-Terminal HIS (HE)" 3 biotype 591 CA "C-Terminal HIS (HE)" 30 biotype 592 C "C-Terminal HIS (HE)" 17 biotype 593 HN "C-Terminal HIS (HE)" 4 biotype 594 OXT "C-Terminal HIS (HE)" 18 biotype 595 HA "C-Terminal HIS (HE)" 0 biotype 596 N "C-Terminal ASP" 3 biotype 597 CA "C-Terminal ASP" 30 biotype 598 C "C-Terminal ASP" 17 biotype 599 HN "C-Terminal ASP" 4 biotype 600 OXT "C-Terminal ASP" 18 biotype 601 HA "C-Terminal ASP" 0 biotype 602 N "C-Terminal ASN" 3 biotype 603 CA "C-Terminal ASN" 30 biotype 604 C "C-Terminal ASN" 17 biotype 605 HN "C-Terminal ASN" 4 biotype 606 OXT "C-Terminal ASN" 18 biotype 607 HA "C-Terminal ASN" 0 biotype 608 N "C-Terminal GLU" 3 biotype 609 CA "C-Terminal GLU" 30 biotype 610 C "C-Terminal GLU" 17 biotype 611 HN "C-Terminal GLU" 4 biotype 612 OXT "C-Terminal GLU" 18 biotype 613 HA "C-Terminal GLU" 0 biotype 614 N "C-Terminal GLN" 3 biotype 615 CA "C-Terminal GLN" 30 biotype 616 C "C-Terminal GLN" 17 biotype 617 HN "C-Terminal GLN" 4 biotype 618 OXT "C-Terminal GLN" 18 biotype 619 HA "C-Terminal GLN" 0 biotype 620 N "C-Terminal MET" 3 biotype 621 CA "C-Terminal MET" 30 biotype 622 C "C-Terminal MET" 17 biotype 623 HN "C-Terminal MET" 4 biotype 624 OXT "C-Terminal MET" 18 biotype 625 HA "C-Terminal MET" 0 biotype 626 N "C-Terminal LYS" 3 biotype 627 CA "C-Terminal LYS" 30 biotype 628 C "C-Terminal LYS" 17 biotype 629 HN "C-Terminal LYS" 4 biotype 630 OXT "C-Terminal LYS" 18 biotype 631 HA "C-Terminal LYS" 0 biotype 632 N "C-Terminal ARG" 3 biotype 633 CA "C-Terminal ARG" 30 biotype 634 C "C-Terminal ARG" 17 biotype 635 HN "C-Terminal ARG" 4 biotype 636 OXT "C-Terminal ARG" 18 biotype 637 HA "C-Terminal ARG" 0 biotype 638 N "C-Terminal ORN" 3 biotype 639 CA "C-Terminal ORN" 30 biotype 640 C "C-Terminal ORN" 17 biotype 641 HN "C-Terminal ORN" 4 biotype 642 OXT "C-Terminal ORN" 18 biotype 643 HA "C-Terminal ORN" 0 biotype 644 N "C-Terminal AIB" 3 biotype 645 CA "C-Terminal AIB" 999 biotype 646 C "C-Terminal AIB" 17 biotype 647 HN "C-Terminal AIB" 4 biotype 648 OXT "C-Terminal AIB" 18 ############################# ## ## ## Literature References ## ## ## ############################# L. X. Dang and B. M. Pettitt, "Simple Intramolecular Model Potentials for Water", J. Phys. Chem., 91, 3349-3354 (1987) [TIP3P and SPC Water] W. L. Jorgensen, J. D. Madura and C. J. Swenson, "Optimized Intermolecular Potential Functions for Liquid Hydrocarbons", J. Am. Chem. Soc., 106, 6638-6646 (1984) [Hydrocarbons] W. L. Jorgensen, E. R. Laird, T. B. Nguyen and J. Tirado-Rives, "Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions", J. Comput. Chem., 14, 206-215 (1993) [Substituted Benzenes] E. M. Duffy, P. J. Kowalczyk and W. L. Jorgensen, "Do Denaturants Interact with Aromatic Hydrocarbons in Water?", J. Am. Chem. Soc., 115, 9271-9275, (1993) [Benzene, Naphthalene, Urea, Guanidinium, TetraMeAmmonium] W. L. Jorgensen and C. J. Swenson, "Optimized Intermolecular Potential Functions for Amides and Peptides. Structure and Properties of Liquid Amides", J. Am. Chem. Soc., 107, 569-578 (1985) [Amides] W. L. Jorgensen, J. M. Briggs and M. L. Contreras, "Relative Partition Coefficients for Organic Solutes form Fluid Simulations", J. Phys. Chem., 94, 1683-1686 (1990) [Chloroform, Pyridine, Pyrazine, Pyrimidine] J. M. Briggs, T. B. Nguyen and W. L. Jorgensen, "Monte Carlo Simulations of Liquid Acetic Acid and Methyl Acetate with the OPLS Potential Functions", J. Phys. Chem., 95, 3315-3322 (1991) [Acetic Acid, Me Acetate] W. L. Jorgensen and J. M. Briggs, "Monte Carlo Simulations of Liquid Acetonitrile with a Three-Site Model", Molec. Phys., 63, 547-558 (1988) [Acetonitrile] H. Liu, F. Muller-Plathe and W. F. van Gunsteren, "A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation", J. Am. Chem. Soc., 117, 4363-4366 (1995) [Dimethyl Sulfoxide] J. Gao, X. Xia and T. F. George, "Importance of Bimolecular Interactions in Developing Empirical Potential Functions for Liquid Ammonia", J. Phys. Chem., 97, 9241-9246 (1993) [Ammonia] J. Aqvist, "Ion-Water Interaction Potentials Derived from Free Energy Perturbation Simulations", J. Phys. Chem., 94, 8021-8024 (1990) [Metal Ions] W. S. Ross and C. C. Hardin, "Ion-Induced Stabilization of the G-DNA Quadruplex: Free Energy Perturbation Studies", J. Am. Chem. Soc., 116, 6070-6080 (1994) [Alkali Metal Ions] J. Chandrasekhar, D. C. Spellmeyer and W. L. Jorgensen, "Energy Component Analysis for Dilute Aqueous Solutions of Li+, Na+, F-, and Cl- Ions", J. Am. Chem. Soc., 106, 903-910 (1984) [Halide Ions] ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 77 O "O Water (TIP3P)" 8 15.999 2 atom 78 H "H Water (TIP3P)" 1 1.008 1 atom 79 O "O Water (SPC)" 8 15.999 2 atom 80 H "H Water (SPC)" 1 1.008 1 atom 81 CH4 "CH4 Methane" 6 16.043 0 atom 82 CH3 "CH3 Ethane" 6 15.035 1 atom 83 CH3 "CH3 n-Butane" 6 15.035 1 atom 84 CH3 "CH3 Isobutane" 6 15.035 1 atom 85 CH3 "CH3 Neopentane" 6 15.035 1 atom 86 CH2 "CH2 n-Butane" 6 14.027 2 atom 87 CH2 "CH2 1-Butene" 6 14.027 2 atom 88 CH "CH Isobutane" 6 13.019 3 atom 89 CH "CH 2-Butene" 6 13.019 2 atom 90 C "C Neopentane" 6 12.011 4 atom 91 C "C Isobutene" 6 12.011 3 atom 92 C "C Benzene" 6 12.011 3 atom 93 C "C Naphthal Fusion" 6 12.011 3 atom 94 H "H Aromatic" 1 1.008 1 atom 95 O "OH Phenol Hydroxyl" 8 15.999 2 atom 96 H "H Phenol Hydroxyl" 1 1.008 1 atom 97 C "C(OH) Phenol" 6 12.011 3 atom 98 O "O Anisole" 8 15.999 2 atom 99 CH3 "CH3 Anisole" 6 15.035 1 atom 100 C "C(OR) Anisole" 6 12.011 3 atom 101 N "NH2 Aniline" 7 14.007 3 atom 102 H "H Aniline" 1 1.008 1 atom 103 C "C(NH2) Aniline" 6 12.011 3 atom 104 O "OH Alcohol Hydroxyl" 8 15.999 2 atom 105 H "H Alcohol Hydroxyl" 1 1.008 1 atom 106 CH3 "CH3 Methanol" 6 15.035 1 atom 107 CH2 "CH2 Ethanol" 6 14.027 2 atom 108 CH "CH Isopropanol" 6 13.019 3 atom 109 C "C t-Butanol" 6 12.011 4 atom 110 N "NH2 Primary Amine" 7 14.007 3 atom 111 H "H Primary Amine" 1 1.008 1 atom 112 CH3 "CH3 Methyl Amine" 6 15.035 1 atom 113 CH2 "CH2 Ethyl Amine" 6 14.027 2 atom 114 CH "CH Isopropyl Amine" 6 13.019 3 atom 115 C "C t-Butyl Amine" 6 12.011 4 atom 116 S "SH Alkyl Sulfide" 16 32.066 2 atom 117 H "H Sulfide" 1 1.008 1 atom 118 CH3 "CH3 Methyl Sulfide" 6 15.035 1 atom 119 CH2 "CH2 Ethyl Sulfide" 6 14.027 2 atom 120 CH "CH i-Pr Sulfide" 6 13.019 3 atom 121 C "C t-Butyl Sulfide" 6 12.011 4 atom 122 O "O Ether" 8 15.999 2 atom 123 CH3 "CH3 Dimethyl Ether" 6 15.035 1 atom 124 CH2 "CH2 Ethyl Ether" 6 14.027 2 atom 125 CH "CH Isopropyl Ether" 6 13.019 3 atom 126 C "C t-Butyl Ether" 6 12.011 4 atom 127 C "C Ketone Carbonyl" 6 12.011 3 atom 128 O "O Ketone Carbonyl" 8 15.999 1 atom 129 CH3 "CH3 Acetone" 6 15.035 1 atom 130 CH2 "CH2 Diethyl Ketone" 6 14.027 2 atom 131 CH "CH Isopropyl Ketone" 6 13.019 3 atom 132 C "C t-Butyl Ketone" 6 12.011 4 atom 133 C "C Carboxylic Acid" 6 12.011 3 atom 134 O "=O Carboxylic Acid" 8 15.999 1 atom 135 O "-O- Carboxylic Acid" 8 15.999 1 atom 136 H "H Carboxylic Acid" 1 1.008 1 atom 137 CH3 "CH3 Acetic Acid" 6 15.035 1 atom 138 CH2 "CH2 Propionic Acid" 6 14.027 2 atom 139 CH "CH Isobutyric Acid" 6 13.019 3 atom 140 C "C Pivalic Acid" 6 12.011 4 atom 141 C "C Methyl Acetate" 6 12.011 3 atom 142 O "=O Methyl Acetate" 8 15.999 1 atom 143 O "-O- Methyl Acetate" 8 15.999 1 atom 144 CH3 "CH3 (-C) Me Acetate" 6 15.035 1 atom 145 CH3 "CH3 (-O) Me Acetate" 6 15.035 1 atom 146 N "NH2 Primary Amide" 7 14.007 3 atom 147 N "NHR Secondary Amide" 7 14.007 3 atom 148 N "NR2 Tertiary Amide" 7 14.007 3 atom 149 H "H Primary Amide" 1 1.008 1 atom 150 H "H Secondary Amide" 1 1.008 1 atom 151 O "O Amide Carbonyl" 8 15.999 1 atom 152 C "C Amide Carbonyl" 6 12.011 3 atom 153 CH "CH Formamide" 6 13.019 2 atom 154 CH3 "CH3 Acetamide" 6 15.035 1 atom 155 CH3 "CH3 N-Methyl Amide" 6 15.035 1 atom 156 CH3 "CH3 N,N-DiMe Amide" 6 15.035 1 atom 157 N "N Nitrile" 7 14.007 1 atom 158 C "C Nitrile" 6 12.011 2 atom 159 CH3 "CH3 Acetonitrile" 6 15.035 1 atom 160 CH2 "CH2 Ethyl Nitrile" 6 14.027 2 atom 161 CH "CH i-Pr Nitrile" 6 13.019 3 atom 162 C "C t-Butyl Nitrile" 6 12.011 4 atom 163 C "C Urea" 6 12.011 3 atom 164 O "O Urea" 8 15.999 1 atom 165 N "NH2 Urea" 7 14.007 3 atom 166 H "H Urea" 1 1.008 1 atom 167 C "C+ Guanidinium" 6 12.011 3 atom 168 N "NH2 Guanidinium" 7 14.007 3 atom 169 H "H Guanidinium" 1 1.008 1 atom 170 N "N+ TetraMeAmmonium" 7 14.007 4 atom 171 CH3 "CH3 TetraMeAmmonium" 6 15.035 1 atom 172 Cl "Cl Dichloromethane" 17 35.453 1 atom 173 CH2 "CH2 Dichloromethane" 6 14.027 2 atom 174 Cl "Cl Chloroform" 17 35.453 1 atom 175 CH "CH Chloroform" 6 13.019 3 atom 176 Cl "Cl Carbon Tet" 17 35.453 1 atom 177 C "C Carbon Tet" 6 12.011 4 atom 178 N "N Pyridine" 7 14.007 2 atom 179 CH "CH (C2) Pyridine" 6 13.019 2 atom 180 CH "CH (C3) Pyridine" 6 13.019 2 atom 181 CH "CH (C4) Pyridine" 6 13.019 2 atom 182 N "N Pyrizine" 7 14.007 2 atom 183 CH "CH Pyrizine" 6 13.019 2 atom 184 N "N Pyrimidine" 7 14.007 2 atom 185 CH "CH (C2) Pyrimidine" 6 13.019 2 atom 186 CH "CH (C4) Pyrimidine" 6 13.019 2 atom 187 CH "CH (C5) Pyrimidine" 6 13.019 2 atom 188 S "S DiMeSulfoxide" 16 32.066 3 atom 189 O "O DiMeSulfoxide" 8 15.999 1 atom 190 CH3 "CH3 DiMeSulfoxide" 6 15.035 1 atom 191 S "S Hydrogen Sulfide" 16 32.066 2 atom 192 H "H Hydrogen Sulfide" 1 1.008 1 atom 193 N "N Ammonia" 7 14.007 3 atom 194 H "H Ammonia" 1 1.008 1 atom 195 O- "O- Hydroxide Ion" 8 15.999 1 atom 196 H "H Hydroxide Ion" 1 1.008 1 atom 197 Li+ "Li+ Lithium Ion" 3 6.941 0 atom 198 Na+ "Na+ Sodium Ion" 11 22.990 0 atom 199 K+ "K+ Potassium Ion" 19 39.098 0 atom 200 Rb+ "Rb+ Rubidium Ion" 37 85.468 0 atom 201 Cs+ "Cs+ Cesium Ion" 55 132.905 0 atom 202 Mg+ "Mg+2 Magnesium Ion" 12 24.305 0 atom 203 Ca+ "Ca+2 Calcium Ion" 20 40.078 0 atom 204 Sr+ "Sr+2 Strontium Ion" 38 87.620 0 atom 205 Ba+ "Ba+2 Barium Ion" 56 137.327 0 atom 206 F- "F- Fluoride Ion" 9 18.998 0 atom 207 Cl- "Cl- Chloride Ion" 17 35.453 0 atom 208 Br- "Br- Bromide Ion" 35 79.904 0 atom 209 He "Helium Atom" 2 4.003 0 atom 210 Ne "Neon Atom" 10 20.179 0 atom 211 Ar "Argon Atom" 18 39.948 0 atom 212 Kr "Krypton Atom" 36 83.800 0 atom 213 Xe "Xenon Atom" 54 131.300 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 77 3.150656111 0.152072595 vdw 78 0.000 0.000 vdw 79 3.165555296 0.155406042 vdw 80 0.000 0.000 vdw 81 3.730 0.294 vdw 82 3.775 0.207 vdw 83 3.905 0.175 vdw 84 3.910 0.160 vdw 85 3.960 0.145 vdw 86 3.905 0.118 vdw 87 3.850 0.140 vdw 88 3.850 0.080 vdw 89 3.800 0.115 vdw 90 3.800 0.050 vdw 91 3.750 0.105 vdw 92 3.550 0.070 vdw 93 3.550 0.070 vdw 94 2.420 0.030 vdw 95 3.070 0.170 vdw 96 0.000 0.000 vdw 97 3.550 0.070 vdw 98 3.000 0.170 vdw 99 3.800 0.170 vdw 100 3.550 0.070 vdw 101 3.250 0.170 vdw 102 0.000 0.000 vdw 103 3.550 0.070 vdw 104 3.070 0.170 vdw 105 0.000 0.000 vdw 106 3.775 0.207 vdw 107 3.905 0.118 vdw 108 3.850 0.080 vdw 109 3.800 0.050 vdw 110 3.250 0.170 vdw 111 0.000 0.000 vdw 112 3.775 0.207 vdw 113 3.905 0.118 vdw 114 3.850 0.080 vdw 115 3.800 0.050 vdw 116 3.550 0.250 vdw 117 0.000 0.000 vdw 118 3.775 0.207 vdw 119 3.905 0.118 vdw 120 3.850 0.080 vdw 121 3.800 0.050 vdw 122 3.000 0.170 vdw 123 3.775 0.207 vdw 124 3.905 0.118 vdw 125 3.850 0.080 vdw 126 3.800 0.050 vdw 127 3.750 0.105 vdw 128 2.960 0.210 vdw 129 3.910 0.160 vdw 130 3.905 0.118 vdw 131 3.850 0.080 vdw 132 3.800 0.050 vdw 133 3.750 0.105 vdw 134 2.960 0.210 vdw 135 3.000 0.170 vdw 136 0.000 0.000 vdw 137 3.910 0.160 vdw 138 3.905 0.118 vdw 139 3.850 0.080 vdw 140 3.800 0.050 vdw 141 3.750 0.105 vdw 142 2.960 0.210 vdw 143 3.000 0.170 vdw 144 3.910 0.160 vdw 145 3.800 0.170 vdw 146 3.250 0.170 vdw 147 3.250 0.170 vdw 148 3.250 0.170 vdw 149 0.000 0.000 vdw 150 0.000 0.000 vdw 151 2.960 0.210 vdw 152 3.750 0.105 vdw 153 3.800 0.115 vdw 154 3.910 0.160 vdw 155 3.800 0.170 vdw 156 3.800 0.170 vdw 157 3.200 0.170 vdw 158 3.650 0.150 vdw 159 3.775 0.207 vdw 160 3.905 0.118 vdw 161 3.850 0.080 vdw 162 3.800 0.050 vdw 163 3.750 0.105 vdw 164 2.960 0.210 vdw 165 3.250 0.170 vdw 166 0.000 0.000 vdw 167 2.250 0.050 vdw 168 3.250 0.170 vdw 169 0.000 0.000 vdw 170 3.250 0.170 vdw 171 3.960 0.145 vdw 172 3.400 0.300 vdw 173 3.800 0.118 vdw 174 3.470 0.300 vdw 175 3.800 0.080 vdw 176 3.470 0.266 vdw 177 3.800 0.050 vdw 178 3.250 0.170 vdw 179 3.750 0.110 vdw 180 3.750 0.110 vdw 181 3.750 0.110 vdw 182 3.250 0.170 vdw 183 3.750 0.110 vdw 184 3.250 0.170 vdw 185 3.750 0.110 vdw 186 3.750 0.110 vdw 187 3.750 0.110 vdw 188 3.560 0.310 vdw 189 2.630 0.410 vdw 190 3.660 0.225 vdw 191 3.700 0.250 vdw 192 0.000 0.000 vdw 193 3.360 0.210 vdw 194 0.000 0.000 vdw 195 3.200 0.250 vdw 196 0.000 0.000 vdw 197 2.126452 0.018279 vdw 198 3.330445 0.002772 vdw 199 4.934628 0.000328 vdw 200 5.621773 0.000171 vdw 201 6.715999 0.000081 vdw 202 1.644471 0.875044 vdw 203 2.412031 0.449657 vdw 204 3.102688 0.118226 vdw 205 3.816610 0.047096 vdw 206 2.73295 0.720 vdw 207 4.41724 0.118 vdw 208 4.62376 0.090 vdw 209 2.556 0.020 vdw 210 2.780 0.069 vdw 211 3.401 0.234 vdw 212 2.556 0.317 vdw 213 2.556 0.433 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 77 78 529.6 0.9572 bond 79 80 527.2 1.000 bond 82 82 260.0 1.526 bond 83 86 260.0 1.526 bond 83 107 260.0 1.526 bond 86 86 260.0 1.526 bond 86 88 260.0 1.526 bond 92 92 469.0 1.400 bond 104 105 553.0 0.945 bond 104 106 386.0 1.425 bond 104 107 386.0 1.425 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 78 77 78 34.05 104.52 angle 80 79 80 37.95 109.47 angle 83 86 83 63.0 112.4 angle 83 86 86 63.0 112.4 angle 86 86 86 63.0 112.4 angle 88 86 88 63.0 112.4 angle 86 88 86 63.0 112.4 angle 92 92 92 85.0 120.0 angle 105 104 106 55.0 108.5 angle 105 104 107 55.0 108.5 angle 83 107 104 80.0 109.5 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 78 77 78 38.25 1.5139 ureybrad 80 79 80 39.9 1.6330 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 83 86 86 83 2.000 0.0 3 torsion 83 86 86 86 2.000 0.0 3 torsion 86 86 86 86 2.000 0.0 3 torsion 88 86 88 86 2.000 0.0 3 torsion 92 92 92 92 5.300 180.0 2 torsion 105 104 107 83 0.500 0.0 3 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 77 -0.834 charge 78 0.417 charge 79 -0.820 charge 80 0.410 charge 81 0.000 charge 82 0.000 charge 83 0.000 charge 84 0.000 charge 85 0.000 charge 86 0.000 charge 87 0.000 charge 88 0.000 charge 89 0.000 charge 90 0.000 charge 91 0.000 charge 92 -0.150 charge 93 0.000 charge 94 0.150 charge 95 -0.585 charge 96 0.435 charge 97 0.150 charge 98 -0.385 charge 99 0.250 charge 100 0.135 charge 101 -0.900 charge 102 0.400 charge 103 0.100 charge 104 -0.700 charge 105 0.435 charge 106 0.265 charge 107 0.265 charge 108 0.265 charge 109 0.265 charge 110 -0.900 charge 111 0.350 charge 112 0.200 charge 113 0.200 charge 114 0.200 charge 115 0.200 charge 116 -0.450 charge 117 0.270 charge 118 0.180 charge 119 0.180 charge 120 0.180 charge 121 0.180 charge 122 -0.580 charge 123 0.290 charge 124 0.290 charge 125 0.290 charge 126 0.290 charge 127 0.300 charge 128 -0.424 charge 129 0.062 charge 130 0.062 charge 131 0.062 charge 132 0.062 charge 133 0.550 charge 134 -0.500 charge 135 -0.580 charge 136 0.450 charge 137 0.080 charge 138 0.080 charge 139 0.080 charge 140 0.080 charge 141 0.550 charge 142 -0.450 charge 143 -0.400 charge 144 0.050 charge 145 0.250 charge 146 -0.850 charge 147 -0.570 charge 148 -0.570 charge 149 0.425 charge 150 0.370 charge 151 -0.500 charge 152 0.500 charge 153 0.500 charge 154 0.000 charge 155 0.200 charge 156 0.285 charge 157 -0.430 charge 158 0.280 charge 159 0.150 charge 160 0.150 charge 161 0.150 charge 162 0.150 charge 163 0.142 charge 164 -0.390 charge 165 -0.542 charge 166 0.333 charge 167 0.640 charge 168 -0.800 charge 169 0.460 charge 170 0.000 charge 171 0.250 charge 172 -0.250 charge 173 0.500 charge 174 -0.140 charge 175 0.420 charge 176 -0.062 charge 177 0.248 charge 178 -0.490 charge 179 0.230 charge 180 -0.030 charge 181 0.090 charge 182 -0.490 charge 183 0.245 charge 184 -0.490 charge 185 0.410 charge 186 0.245 charge 187 0.080 charge 188 0.139 charge 189 -0.459 charge 190 0.160 charge 191 -0.470 charge 192 0.235 charge 193 -1.026 charge 194 0.342 charge 195 -1.300 charge 196 0.300 charge 197 1.000 charge 198 1.000 charge 199 1.000 charge 200 1.000 charge 201 1.000 charge 202 2.000 charge 203 2.000 charge 204 2.000 charge 205 2.000 charge 206 -1.000 charge 207 -1.000 charge 208 -1.000 charge 209 0.000 charge 210 0.000 charge 211 0.000 charge 212 0.000 charge 213 0.000