%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:28 %FLAG TITLE %FORMAT(20a4) N,N-dimethylaniline %FLAG POINTERS %FORMAT(10I8) 20 5 11 9 22 11 33 14 0 0 93 1 9 11 14 5 7 4 5 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 4.03259499E+00 -1.32166342E+01 4.03259499E+00 3.59890425E+00 -3.52965951E+00 -1.74205188E+00 -3.17979135E+00 -1.74205188E+00 -3.52965951E+00 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 2.37801015E+00 2.31787656E+00 2.36889900E+00 2.31787656E+00 2.37801015E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 14 9 15 8 7 7 5 4 2 1 1 2 1 1 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.32700000E+02 3.35900000E+02 4.49000000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.45800000E+00 1.09300000E+00 1.36400000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.35300000E+01 6.45600000E+01 4.97300000E+01 6.93400000E+01 6.71800000E+01 4.84600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.99735565E+00 2.05547514E+00 1.91916487E+00 2.09666493E+00 2.09387240E+00 2.09457053E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.05000000E+00 3.62500000E+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) 0.00000000E+00 3.14159400E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.24822270E+05 8.82619071E+05 8.19971662E+05 6.78771368E+04 6.20665997E+04 6.01816484E+04 3.25969625E+03 8.59947003E+04 7.91627154E+04 7.62451550E+04 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 5.99015525E+02 6.53361429E+02 5.31102864E+02 1.06076943E+02 1.13252061E+02 9.40505980E+01 1.43076527E+01 1.18043746E+02 1.26451907E+02 1.04660679E+02 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 6 36 2 6 39 2 6 42 2 12 45 5 15 48 5 18 51 5 21 54 5 24 57 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 24 4 9 12 4 12 15 4 15 18 4 18 21 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 27 3 3 0 30 3 3 0 33 3 3 6 36 3 3 6 39 3 3 6 42 3 9 24 57 6 9 12 45 6 12 15 48 6 15 12 45 6 15 18 51 6 18 15 48 6 18 21 54 6 21 18 51 6 21 24 57 6 24 21 54 6 27 0 30 7 27 0 33 7 30 0 33 7 36 6 39 7 36 6 42 7 39 6 42 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 24 4 3 9 12 4 6 3 9 2 9 24 21 5 9 12 15 5 12 9 24 5 12 15 18 5 15 18 21 5 18 21 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 1 0 3 6 39 1 0 3 6 42 1 3 9 24 57 3 3 9 12 45 3 27 0 3 6 1 30 0 3 6 1 33 0 3 6 1 27 0 3 9 1 30 0 3 9 1 33 0 3 9 1 9 3 6 36 1 9 3 6 39 1 9 3 6 42 1 9 24 21 54 3 9 12 15 48 3 12 9 24 57 3 12 15 18 51 3 15 18 21 54 3 18 15 12 45 3 18 21 24 57 3 21 18 15 48 3 24 9 12 45 3 24 21 18 51 3 45 12 15 48 3 48 15 18 51 3 51 18 21 54 3 54 21 24 57 3 9 15 -12 -45 4 12 18 -15 -48 4 15 21 -18 -51 4 18 24 -21 -54 4 9 21 -24 -57 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 24 2 0 3 9 12 2 3 9 24 21 3 3 9 12 15 3 6 3 9 24 2 6 3 9 12 2 9 24 21 18 3 9 12 -15 18 3 12 9 24 21 3 12 15 -18 21 3 15 12 9 24 3 15 18 -21 24 3 0 6 -3 -9 4 12 24 -9 -3 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 9 10 11 12 13 14 15 3 4 5 6 8 9 10 11 12 13 14 15 16 20 4 5 9 10 11 12 13 14 15 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 6 7 8 9 16 17 18 20 7 8 9 16 17 18 19 8 9 16 17 18 19 20 9 17 18 19 20 16 18 19 20 11 12 12 0 14 15 15 0 17 18 19 20 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 nh c3 ca ca ca ca ca ca h1 h1 h1 h1 h1 h1 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 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 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 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 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+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 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0