%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:32 %FLAG TITLE %FORMAT(20a4) 3_nitroaniline %FLAG POINTERS %FORMAT(10I8) 16 5 6 10 11 13 23 17 0 0 74 1 10 13 17 6 8 4 6 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 N2 O1 O2 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.73111850E+00 -2.99027943E+00 -2.21765391E+00 -2.72787831E+00 2.81716758E+00 -2.23405398E+00 -1.51445535E+01 5.60882394E+00 -3.74286042E+00 -3.74286042E+00 2.66592249E+00 2.60214444E+00 3.03583518E+00 3.02672403E+00 7.38732042E+00 7.38732042E+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 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 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 2 3 3 4 4 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 11 10 11 8 7 4 4 1 1 2 1 1 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 4.49000000E+02 3.22600000E+02 4.01200000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.46800000E+00 1.01400000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 6.69000000E+01 4.96000000E+01 6.87000000E+01 7.64000000E+01 4.01000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.08636748E+00 1.98601101E+00 2.06123473E+00 2.22616842E+00 1.99718112E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+00 6.00000000E-01 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 5.74393458E+05 6.06829342E+05 3.79876399E+05 7.62451550E+04 7.91627154E+04 4.77908183E+04 5.71629601E+03 2.27577561E+03 2.12601181E+03 1.02595236E+03 8.90987508E+01 1.39982777E-01 %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 1.82891803E+01 2.09604198E+01 1.53505284E+01 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 9 39 2 18 42 5 18 45 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 12 1 6 15 1 9 12 1 9 15 1 12 18 3 15 21 4 21 24 6 21 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 6 36 2 3 0 30 2 6 0 30 2 12 3 33 2 12 9 39 2 12 18 42 5 12 18 45 5 15 6 36 2 15 9 39 2 42 18 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 12 9 1 3 12 18 3 6 15 9 1 6 15 21 4 9 12 18 3 9 15 21 4 12 9 15 1 15 21 24 6 15 21 27 6 24 21 27 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 36 1 3 12 9 39 1 3 12 18 42 2 3 12 18 45 2 6 0 3 33 1 6 15 9 39 1 9 12 3 33 1 9 12 18 42 2 9 12 18 45 2 9 15 6 36 1 30 0 3 12 1 30 0 6 15 1 18 12 3 33 1 18 12 9 39 1 21 15 6 36 1 21 15 9 39 1 30 0 3 33 1 30 0 6 36 1 30 0 -6 -3 4 0 12 -3 -33 4 0 15 -6 -36 4 12 15 -9 -39 4 12 42 -18 -45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 9 1 0 3 12 18 1 0 6 -15 9 1 0 6 15 21 1 3 0 6 15 1 3 12 -9 15 1 6 0 3 12 1 6 15 -9 12 1 6 15 21 24 3 6 15 21 27 3 9 15 21 24 3 9 15 21 27 3 12 9 15 21 1 15 9 12 18 1 3 9 -12 -18 4 6 9 -15 -21 4 15 24 -21 -27 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 11 12 13 3 4 5 6 7 11 12 13 14 15 16 4 5 6 8 9 10 11 12 13 14 5 6 7 8 9 10 12 13 14 15 16 6 7 8 11 12 14 15 16 7 8 9 10 11 13 14 12 14 15 16 9 10 13 14 10 0 12 13 0 0 0 16 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 nh no o o ha ha ha ha hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA 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 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 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 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+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 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01