%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:14 %FLAG TITLE %FORMAT(20a4) imidazole %FLAG POINTERS %FORMAT(10I8) 9 5 4 5 8 5 15 5 0 0 35 1 5 5 5 8 12 4 7 0 0 0 0 0 0 0 0 0 9 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 N1 C3 N2 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) -4.77606483E+00 5.29722261E+00 -1.21196517E+01 6.93905184E+00 -5.84571384E+00 3.22352487E+00 7.54403220E-01 1.08787131E+00 5.43753432E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 7 6 7 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 2 3 3 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 6 5 4 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.38800000E+02 5.04000000E+02 3.50100000E+02 4.31600000E+02 3.50100000E+02 4.94600000E+02 3.56000000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.37600000E+00 1.08300000E+00 1.33500000E+00 1.07900000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.89400000E+01 4.70200000E+01 7.20100000E+01 4.71900000E+01 7.29100000E+01 4.71900000E+01 7.10800000E+01 5.00000000E+01 7.47800000E+01 5.01300000E+01 5.02200000E+01 4.97600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91811767E+00 2.19038915E+00 1.95040628E+00 2.25339556E+00 1.90974009E+00 2.25339556E+00 1.84429021E+00 2.09491960E+00 1.95511867E+00 2.18829475E+00 2.08846188E+00 2.13104793E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.70000000E+00 4.75000000E+00 4.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 6.37148278E+04 6.58473870E+04 3.76169105E+03 5.30987710E+04 5.46147253E+04 3.03448006E+03 2.43828624E+03 2.27577561E+03 2.12601181E+03 6.63368273E+01 4.90239937E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 9.56748258E+01 1.15327881E+02 1.50233639E+01 8.73413012E+01 1.05031585E+02 1.34932874E+01 1.20953369E+01 1.82891803E+01 2.09604198E+01 2.01792524E+00 1.73473071E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 5 9 21 7 12 24 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 0 3 2 3 6 4 6 9 6 9 12 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 24 2 0 3 18 4 3 0 15 6 6 3 18 8 6 9 21 10 9 12 24 2 12 0 15 11 12 9 21 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 9 1 0 3 6 3 3 0 12 5 3 6 9 7 6 9 12 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 9 21 1 3 0 12 24 1 3 6 9 21 2 15 0 3 6 3 6 9 12 24 1 9 6 3 18 2 15 0 12 9 1 12 0 3 18 3 15 0 12 24 1 15 0 3 18 3 21 9 12 24 1 12 0 -15 -3 4 0 18 -3 -6 4 21 12 -9 -6 4 0 9 -12 -24 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 -9 6 1 0 3 -6 9 2 3 0 -12 9 1 3 6 -9 12 2 12 0 -3 6 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 4 5 6 7 8 9 5 6 7 8 9 6 7 8 9 7 9 0 9 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cc cd nd cc na h4 h4 h5 hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0