%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:36 %FLAG TITLE %FORMAT(20a4) 4-methylaniline %FLAG POINTERS %FORMAT(10I8) 17 6 9 8 17 10 29 12 0 0 79 1 8 10 12 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 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -8.30936880E-01 -2.22129837E+00 -1.67645160E+00 -3.44037024E+00 2.48369949E+00 -3.44037024E+00 -1.67645160E+00 -1.49732639E+01 7.25247540E-01 7.25247540E-01 7.25247540E-01 2.35249893E+00 2.36343231E+00 2.36343231E+00 2.35249893E+00 7.08118578E+00 7.08118578E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 7 1 1 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 1.00800000E+00 1.00800000E+00 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 4 5 5 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 11 9 9 7 7 4 2 1 1 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 4.49000000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.09200000E+00 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 6.93400000E+01 4.90800000E+01 3.94300000E+01 4.00500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.02685173E+00 1.89106506E+00 2.00451150E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.05000000E+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 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 9.71708117E+04 8.61541883E+04 8.96776989E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 7.91627154E+04 6.55825601E+03 5.71629601E+03 2.56678134E+03 2.27577561E+03 2.12601181E+03 1.07193646E+02 8.90987508E+01 1.39982777E-01 %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 1.26919150E+02 1.12529845E+02 1.36131731E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.26451907E+02 2.00642027E+01 1.85196588E+01 2.06278363E+01 1.82891803E+01 2.09604198E+01 2.59456373E+00 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 6 33 4 9 36 4 15 39 4 18 42 4 21 45 6 21 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 18 3 3 6 3 6 9 3 9 12 3 12 15 3 12 21 5 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 24 2 3 0 27 2 3 0 30 2 3 18 42 4 3 6 33 4 6 9 36 4 9 6 33 4 12 9 36 4 12 15 39 4 12 21 45 6 12 21 48 6 15 18 42 4 18 15 39 4 24 0 27 7 24 0 30 7 27 0 30 7 45 21 48 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 9 12 21 5 12 15 18 3 15 12 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 42 1 0 3 6 33 1 3 18 15 39 1 3 6 9 36 1 24 0 3 6 2 27 0 3 6 2 30 0 3 6 2 6 3 18 42 1 9 12 15 39 1 9 12 21 45 3 9 12 21 48 3 12 9 6 33 1 12 15 18 42 1 15 12 9 36 1 15 12 21 45 3 15 12 21 48 3 24 0 3 18 2 27 0 3 18 2 30 0 3 18 2 18 3 6 33 1 21 12 9 36 1 21 12 15 39 1 33 6 9 36 1 39 15 18 42 1 3 9 -6 -33 4 6 12 -9 -36 4 12 18 -15 -39 4 3 15 -18 -42 4 12 45 -21 -48 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 15 1 0 3 6 9 1 3 18 15 12 1 3 6 -9 12 1 6 3 18 15 1 6 9 -12 15 1 6 9 12 21 1 9 6 3 18 1 9 12 -15 18 1 18 15 12 21 1 0 3 -18 -6 4 9 15 -12 -21 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 9 10 11 12 15 3 4 5 6 7 9 10 11 12 13 14 15 4 5 6 7 8 9 10 11 12 13 15 5 6 7 8 12 13 14 16 17 6 7 8 12 13 14 15 16 17 7 8 13 14 15 16 17 8 9 10 11 12 14 15 13 14 16 17 10 11 11 0 13 0 15 0 17 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 nh hc hc hc 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 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 1.30000000E+00 1.30000000E+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