%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:07 %FLAG TITLE %FORMAT(20a4) pyridine %FLAG POINTERS %FORMAT(10I8) 11 4 5 6 10 6 19 6 0 0 46 1 6 6 6 4 6 3 4 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 C4 C5 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -1.72747404E+00 -4.48268580E+00 7.16500836E+00 -1.21269406E+01 7.16500836E+00 -4.48268580E+00 2.47276611E+00 2.61854451E+00 3.88134990E-01 3.88134990E-01 2.61854451E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 7 6 6 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 1 1 3 3 4 4 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 8 7 6 5 4 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.91600000E+01 4.82400000E+01 6.85900000E+01 5.18200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.14029818E+00 2.11342010E+00 2.02213934E+00 2.02353560E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 4.80000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 8.82619071E+05 9.44293233E+05 7.62451550E+04 7.91627154E+04 5.71629601E+03 6.37148278E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.15327881E+02 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 3 21 2 6 24 4 12 27 4 15 30 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 3 9 12 3 12 15 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 30 2 0 3 21 2 3 0 18 2 3 6 24 4 6 3 21 2 9 6 24 6 9 12 27 6 12 15 30 2 15 0 18 2 15 12 27 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 3 6 9 12 5 9 12 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 27 1 0 3 6 24 1 3 0 15 30 1 18 0 3 6 1 6 9 12 27 2 9 6 3 21 1 9 12 15 30 1 12 9 6 24 2 18 0 15 12 1 15 0 3 21 1 18 0 15 30 1 18 0 3 21 1 21 3 6 24 1 27 12 15 30 1 18 0 -15 -3 3 0 6 -3 -21 3 3 24 -6 -9 3 15 27 -12 -9 3 0 12 -15 -30 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 2 15 0 3 6 1 6 9 -12 15 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 11 4 5 6 7 8 9 10 5 6 8 9 10 11 6 7 9 10 11 7 8 10 11 8 11 9 0 11 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca nb ca ca ha ha h4 h4 ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 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 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0