%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:57:29 %FLAG TITLE %FORMAT(20a4) benzonitrile %FLAG POINTERS %FORMAT(10I8) 13 3 5 8 10 9 21 11 0 0 58 1 8 9 11 4 4 3 4 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) 4.21117353E+00 -1.94614164E+00 -2.45818827E+00 -2.45818827E+00 -1.65276261E+00 -1.65276261E+00 -3.42579240E-01 -6.60011706E+00 2.51285517E+00 2.55112200E+00 2.55112200E+00 2.64405573E+00 2.64405573E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 1 1 1 1 2 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 8 7 7 6 5 1 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43800000E+00 1.14300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.59000000E+01 6.72000000E+01 4.85000000E+01 5.88000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09526867E+00 2.09387240E+00 2.09457053E+00 3.14159400E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+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 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 %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 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 24 4 6 27 4 9 30 4 12 33 4 15 36 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 21 2 3 6 3 3 9 3 6 12 3 9 15 3 12 18 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 6 27 3 3 9 30 3 6 3 24 3 6 12 33 3 9 3 24 3 9 15 36 3 12 6 27 3 15 9 30 3 18 12 33 3 18 15 36 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 1 0 18 15 1 3 6 12 2 3 9 15 2 6 3 9 2 6 12 18 2 9 15 18 2 12 18 15 2 18 0 21 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 12 33 1 0 18 15 36 1 3 6 12 33 1 3 9 15 36 1 6 3 9 30 1 9 3 6 27 1 12 6 3 24 1 12 18 15 36 1 15 9 3 24 1 15 18 12 33 1 18 12 6 27 1 18 15 9 30 1 24 3 6 27 1 24 3 9 30 1 27 6 12 33 1 30 9 15 36 1 6 9 -3 -24 3 3 12 -6 -27 3 3 15 -9 -30 3 6 18 -12 -33 3 9 18 -15 -36 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 6 1 0 18 15 9 1 3 6 12 18 1 3 9 -15 18 1 6 3 9 15 1 6 12 -18 15 1 9 3 6 12 1 9 15 -18 12 1 21 0 18 12 2 21 0 18 15 2 0 18 -15 -12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 6 7 8 12 13 3 4 5 6 7 9 10 11 12 13 4 5 6 7 9 10 11 12 5 6 7 9 10 11 13 6 7 8 9 10 12 13 7 8 9 11 12 13 8 10 11 12 13 0 10 11 12 13 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 ca n1 ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.70000000E+00 1.55000000E+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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01