%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:50 %FLAG TITLE %FORMAT(20a4) 1-methyl-3-nitro-benzene %FLAG POINTERS %FORMAT(10I8) 17 6 7 10 14 13 24 16 0 0 79 1 10 13 16 6 8 4 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 O1 O2 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -1.07693793E+00 -1.49240637E+00 -1.67098491E+00 -2.45818827E+00 -1.32840567E+00 -3.11419107E+00 -1.33022790E+00 5.69446875E+00 -3.81210516E+00 -3.81210516E+00 9.58492980E-01 9.58492980E-01 9.58492980E-01 2.62036674E+00 2.68961148E+00 3.10325769E+00 3.11236884E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 7 8 8 1 1 1 1 1 1 1 %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 1.60000000E+01 1.60000000E+01 1.00800000E+00 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 2 2 2 2 2 2 3 4 4 5 5 5 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 11 7 9 7 9 4 1 1 2 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.23500000E+02 3.37300000E+02 4.78400000E+02 3.44300000E+02 3.22600000E+02 7.61200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.09200000E+00 1.38700000E+00 1.08700000E+00 1.46800000E+00 1.21900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 6.68800000E+01 6.87400000E+01 7.71500000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 2.08636748E+00 2.06123473E+00 2.18393143E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+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 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.95480466E+05 8.82619071E+05 9.44293233E+05 6.47841731E+05 5.74393458E+05 6.06829342E+05 3.79876399E+05 9.71708117E+04 8.61541883E+04 8.96776989E+04 5.44261042E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 7.91627154E+04 4.77908183E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 7.36907417E+02 6.53361429E+02 8.01323529E+02 6.26720080E+02 5.55666448E+02 6.77220874E+02 5.64885984E+02 1.26919150E+02 1.12529845E+02 1.36131731E+02 1.11805549E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.26451907E+02 1.03580945E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 6 39 4 9 42 4 12 45 4 18 48 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 18 3 3 6 3 6 9 3 9 12 3 12 15 3 15 18 3 15 21 5 21 24 6 21 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 30 2 3 0 33 2 3 0 36 2 3 18 48 4 3 6 39 4 6 9 42 4 9 6 39 4 9 12 45 4 12 9 42 4 15 12 45 4 15 18 48 4 30 0 33 8 30 0 36 8 33 0 36 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 1 0 3 6 1 3 18 15 3 3 6 9 3 6 3 18 3 6 9 12 3 9 12 15 3 12 15 18 3 12 15 21 5 15 21 24 6 15 21 27 6 18 15 21 5 24 21 27 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 48 1 0 3 6 39 1 3 6 9 42 1 30 0 3 6 2 33 0 3 6 2 36 0 3 6 2 6 3 18 48 1 6 9 12 45 1 12 9 6 39 1 12 15 18 48 1 15 12 9 42 1 30 0 3 18 2 33 0 3 18 2 36 0 3 18 2 18 3 6 39 1 18 15 12 45 1 21 15 12 45 1 21 15 18 48 1 39 6 9 42 1 42 9 12 45 1 3 9 -6 -39 4 6 12 -9 -42 4 9 15 -12 -45 4 3 15 -18 -48 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 15 1 0 3 6 9 1 3 18 15 12 1 3 18 15 21 1 3 6 -9 12 1 6 3 18 15 1 6 9 -12 15 1 9 6 3 18 1 9 12 -15 18 1 9 12 15 21 1 12 15 21 24 3 12 15 21 27 3 18 15 21 24 3 18 15 21 27 3 0 3 -18 -6 4 12 18 -15 -21 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 11 12 13 14 17 3 4 5 6 7 8 11 12 13 14 15 17 4 5 6 7 11 12 13 14 15 16 17 5 6 7 8 14 15 16 6 7 8 9 10 14 15 16 17 7 8 9 10 15 16 17 8 9 10 11 12 13 14 16 17 9 10 16 17 10 0 12 13 13 0 15 16 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) c3 ca ca ca ca ca ca no o o hc hc hc ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 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 1.70000000E+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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0