%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:00 %FLAG TITLE %FORMAT(20a4) 4_cyanopyridine %FLAG POINTERS %FORMAT(10I8) 12 4 4 8 8 9 16 11 0 0 51 1 8 9 11 6 8 4 6 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 N2 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) 4.06539513E+00 -3.83579415E+00 -3.83579415E+00 7.16500836E+00 7.16500836E+00 4.50090810E-01 -6.23202660E+00 -1.17861836E+01 2.85725664E+00 2.85725664E+00 5.66713530E-01 5.66713530E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 9 8 6 5 6 1 4 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.06600000E+02 9.94700000E+02 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43800000E+00 1.14300000E+00 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.59000000E+01 6.92000000E+01 4.82000000E+01 6.72000000E+01 4.85000000E+01 6.86000000E+01 5.88000000E+01 5.18000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09526867E+00 2.14029818E+00 2.11342010E+00 2.09387240E+00 2.09457053E+00 2.02213934E+00 3.14159400E+00 2.02353560E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 4.80000000E+00 0.00000000E+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 SOLTY %FORMAT(5E16.8) 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 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) 3 24 4 6 27 4 9 30 6 12 33 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 18 2 3 9 3 3 15 3 6 12 3 6 15 3 9 21 5 12 21 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 9 30 3 6 12 33 3 9 3 24 5 12 6 27 5 15 3 24 5 15 6 27 5 21 9 30 8 21 12 33 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 3 1 0 15 6 1 3 9 21 2 3 15 6 4 6 12 21 2 9 3 15 4 9 21 12 6 12 6 15 4 15 0 18 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 24 1 0 15 6 27 1 3 15 6 27 1 6 15 3 24 1 9 21 12 33 2 12 21 9 30 2 15 3 9 30 1 15 6 12 33 1 21 9 3 24 1 21 12 6 27 1 24 3 9 30 1 27 6 12 33 1 9 15 -3 -24 4 12 15 -6 -27 4 3 30 -9 -21 4 6 33 -12 -21 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 3 9 1 0 15 6 12 1 3 9 21 12 2 18 0 15 3 3 3 15 -6 12 1 6 12 21 9 2 18 0 15 6 3 6 15 -3 9 1 15 3 9 21 1 15 6 -12 21 1 0 15 -6 -3 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 12 5 6 8 9 11 12 6 8 10 11 12 7 8 9 10 11 12 0 9 10 11 12 11 12 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cg ca ca ca ca ca n1 nb ha ha h4 h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01