%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:04 %FLAG TITLE %FORMAT(20a4) nitrobenzene %FLAG POINTERS %FORMAT(10I8) 14 4 5 9 10 11 21 14 0 0 63 1 9 11 14 4 5 3 4 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 O1 O2 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -1.66369599E+00 -2.48187726E+00 -2.48187726E+00 -1.29378330E+00 -1.29378330E+00 -3.08867985E+00 5.65802415E+00 -3.74286042E+00 -3.74286042E+00 2.62947789E+00 2.70418932E+00 2.70418932E+00 3.04676856E+00 3.04676856E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+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 2 3 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 7 4 1 1 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.22600000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.46800000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.69000000E+01 6.87000000E+01 7.64000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.08636748E+00 2.06123473E+00 2.22616842E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 6.00000000E-01 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 5.74393458E+05 6.06829342E+05 3.79876399E+05 7.62451550E+04 7.91627154E+04 4.77908183E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 5.55666448E+02 6.77220874E+02 5.64885984E+02 1.04660679E+02 1.26451907E+02 1.03580945E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 12 39 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 18 3 18 21 4 18 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 3 9 36 2 6 0 27 2 6 12 39 2 9 3 30 2 12 6 33 2 15 9 36 2 15 12 39 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 18 3 12 15 18 3 15 18 21 4 15 18 24 4 21 18 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 36 1 0 6 12 39 1 3 0 6 33 1 6 0 3 30 1 27 0 3 9 1 9 15 12 39 1 27 0 6 12 1 12 15 9 36 1 15 9 3 30 1 15 12 6 33 1 18 15 9 36 1 18 15 12 39 1 27 0 3 30 1 27 0 6 33 1 30 3 9 36 1 33 6 12 39 1 27 0 -6 -3 3 0 9 -3 -30 3 0 12 -6 -33 3 3 15 -9 -36 3 6 15 -12 -39 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 15 18 21 2 9 15 18 24 2 12 15 18 21 2 12 15 18 24 2 9 12 -15 -18 3 15 21 -18 -24 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 11 12 13 14 3 4 5 6 7 10 11 12 13 4 5 6 7 10 11 12 14 5 6 7 8 9 10 11 13 14 6 7 8 9 10 12 13 14 7 8 9 11 12 13 14 8 9 13 14 9 0 11 12 13 14 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) ca ca ca ca ca ca no o o ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.55000000E+00 1.50000000E+00 1.50000000E+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 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01