%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:33 %FLAG TITLE %FORMAT(20a4) N,N-dimethylbenzamide %FLAG POINTERS %FORMAT(10I8) 22 6 11 11 22 14 33 19 0 0 102 1 11 14 19 7 10 6 7 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 O1 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 1.51245090E+00 -8.80137090E+00 1.51245090E+00 1.22435634E+01 -1.07730238E+01 -2.32880994E+00 -1.82587446E+00 -2.40716583E+00 -2.14658694E+00 -2.40716583E+00 -1.82587446E+00 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 2.58756660E+00 2.48734395E+00 2.44725489E+00 2.48734395E+00 2.58756660E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 8 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 1.60000000E+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 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 12 9 14 3 9 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 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) 3.30600000E+02 3.35900000E+02 4.78200000E+02 6.48000000E+02 3.49700000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.46000000E+00 1.09300000E+00 1.34500000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.31300000E+01 6.39200000E+01 4.98200000E+01 7.58300000E+01 6.84700000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 4.84600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.01690335E+00 2.11795796E+00 1.90799476E+00 2.12982620E+00 2.00957296E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.09457053E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 2.50000000E+00 1.00000000E+00 3.62500000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 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 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+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 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 6.47841731E+05 6.06829342E+05 5.74393458E+05 3.79876399E+05 6.78771368E+04 6.20665997E+04 6.01816484E+04 3.69471530E+04 3.25969625E+03 8.59947003E+04 7.91627154E+04 7.62451550E+04 4.77908183E+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 6.26720080E+02 6.77220874E+02 5.55666448E+02 5.64885984E+02 1.06076943E+02 1.13252061E+02 9.40505980E+01 9.21192136E+01 1.43076527E+01 1.18043746E+02 1.26451907E+02 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 6 42 2 6 45 2 6 48 2 18 51 7 21 54 7 24 57 7 27 60 7 30 63 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 12 4 9 15 5 15 30 6 15 18 6 18 21 6 21 24 6 24 27 6 27 30 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 33 3 3 0 36 3 3 0 39 3 3 6 42 3 3 6 45 3 3 6 48 3 15 30 63 9 15 18 51 9 18 21 54 9 21 18 51 9 21 24 57 9 24 21 54 9 24 27 60 9 27 24 57 9 27 30 63 9 30 27 60 9 33 0 36 10 33 0 39 10 36 0 39 10 42 6 45 10 42 6 48 10 45 6 48 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 4 3 9 15 5 6 3 9 2 9 15 30 6 9 15 18 6 12 9 15 7 15 30 27 8 15 18 21 8 18 15 30 8 18 21 24 8 21 24 27 8 24 27 30 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 42 1 0 3 6 45 1 0 3 6 48 1 33 0 3 6 1 36 0 3 6 1 39 0 3 6 1 33 0 3 9 1 36 0 3 9 1 39 0 3 9 1 9 3 6 42 1 9 3 6 45 1 9 3 6 48 1 9 15 30 63 4 9 15 18 51 4 15 30 27 60 4 15 18 21 54 4 18 15 30 63 4 18 21 24 57 4 21 24 27 60 4 24 21 18 51 4 24 27 30 63 4 27 24 21 54 4 30 15 18 51 4 30 27 24 57 4 51 18 21 54 4 54 21 24 57 4 57 24 27 60 4 60 27 30 63 4 15 21 -18 -51 5 18 24 -21 -54 5 21 27 -24 -57 5 24 30 -27 -60 5 15 27 -30 -63 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 9 15 2 3 9 15 30 3 3 9 15 18 3 6 3 9 12 2 6 3 9 15 2 9 15 30 27 4 9 15 18 21 4 12 9 15 30 3 12 9 15 18 3 15 30 27 24 4 15 18 -21 24 4 18 15 30 27 4 18 21 -24 27 4 21 18 15 30 4 21 24 -27 30 4 9 0 -3 -6 5 15 3 -9 -12 6 9 18 -15 -30 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 12 13 14 15 16 17 3 4 5 6 7 11 12 13 14 15 16 17 4 5 6 12 13 14 15 16 17 5 6 7 8 10 11 12 13 14 15 16 17 18 22 6 7 11 7 8 9 10 11 18 19 21 22 8 9 10 11 18 19 20 22 9 10 11 18 19 20 21 10 11 18 19 20 21 22 11 19 20 21 22 18 20 21 22 13 14 14 0 16 17 17 0 19 20 21 22 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 n c3 c o 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 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 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 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 1.50000000E+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 8.50000000E-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