%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:03 %FLAG TITLE %FORMAT(20a4) N,N,4-trimethylbenzamide %FLAG POINTERS %FORMAT(10I8) 25 7 13 12 26 16 36 22 0 0 119 1 12 16 22 9 13 6 8 0 0 0 0 0 0 0 0 0 25 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 N1 C9 C10 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) -1.06964901E+00 -1.14982713E+00 -2.44361043E+00 -1.75845195E+00 -2.42174367E+00 -1.75845195E+00 -2.44361043E+00 1.22526745E+01 -1.07967128E+01 -8.81412651E+00 1.52338428E+00 1.52338428E+00 8.54625870E-01 8.54625870E-01 8.54625870E-01 2.48734395E+00 2.57845545E+00 2.57845545E+00 2.48734395E+00 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 8 7 6 6 1 1 1 1 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 1.20100000E+01 1.60000000E+01 1.40100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 2 2 3 4 1 1 5 5 5 6 6 6 6 7 7 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 11 9 11 7 7 12 3 8 7 6 2 1 1 1 1 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 3.49700000E+02 6.48000000E+02 4.78200000E+02 3.30600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.09200000E+00 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.21400000E+00 1.34500000E+00 1.46000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 6.46400000E+01 6.86700000E+01 6.84700000E+01 6.39200000E+01 7.58300000E+01 4.98200000E+01 6.31300000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.15443535E+00 2.00957296E+00 2.11795796E+00 2.12982620E+00 1.90799476E+00 2.01690335E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.00000000E+00 2.50000000E+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) 3.14159400E+00 0.00000000E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 6.47841731E+05 5.74393458E+05 3.79876399E+05 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 9.71708117E+04 8.61541883E+04 5.44261042E+04 8.96776989E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 4.77908183E+04 7.91627154E+04 6.55825601E+03 5.71629601E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04 6.20665997E+04 4.98586848E+03 4.33325458E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 1.26919150E+02 1.12529845E+02 1.11805549E+02 1.36131731E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.03580945E+02 1.26451907E+02 2.00642027E+01 1.85196588E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01 1.13252061E+02 1.76949863E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 0 39 2 0 42 2 6 45 4 9 48 4 15 51 4 18 54 4 30 57 9 30 60 9 30 63 9 33 66 9 33 69 9 33 72 9 %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 21 24 6 21 27 7 27 30 8 27 33 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 36 2 3 0 39 2 3 0 42 2 3 18 54 4 3 6 45 4 6 9 48 4 9 6 45 4 12 9 48 4 12 15 51 4 15 18 54 4 18 15 51 4 27 30 57 10 27 30 60 10 27 30 63 10 27 33 66 10 27 33 69 10 27 33 72 10 36 0 39 12 36 0 42 12 39 0 42 12 57 30 60 13 57 30 63 13 60 30 63 13 66 33 69 13 66 33 72 13 69 33 72 13 %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 12 21 24 6 12 21 27 7 15 12 21 5 21 27 30 8 21 27 33 8 24 21 27 9 30 27 33 11 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 54 1 0 3 6 45 1 3 18 15 51 1 3 6 9 48 1 36 0 3 6 2 39 0 3 6 2 42 0 3 6 2 6 3 18 54 1 9 12 15 51 1 12 9 6 45 1 12 15 18 54 1 15 12 9 48 1 36 0 3 18 2 39 0 3 18 2 42 0 3 18 2 18 3 6 45 1 21 12 9 48 1 21 12 15 51 1 21 27 30 57 2 21 27 30 60 2 21 27 30 63 2 21 27 33 66 2 21 27 33 69 2 21 27 33 72 2 30 27 33 66 2 30 27 33 69 2 30 27 33 72 2 33 27 30 57 2 33 27 30 60 2 33 27 30 63 2 45 6 9 48 1 51 15 18 54 1 3 9 -6 -45 5 6 12 -9 -48 5 12 18 -15 -51 5 3 15 -18 -54 5 %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 9 12 21 24 3 9 12 21 27 3 12 21 27 30 4 12 21 27 33 4 15 12 21 24 3 15 12 21 27 3 18 15 12 21 1 24 21 27 30 4 24 21 27 33 4 0 3 -18 -6 5 21 9 -12 -15 5 12 27 -21 -24 6 21 30 -27 -33 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 13 14 15 16 19 3 4 5 6 7 13 14 15 16 17 18 19 4 5 6 7 8 13 14 15 16 17 19 5 6 7 8 9 10 16 17 18 6 7 8 9 10 11 12 16 17 18 19 7 8 9 10 17 18 19 8 13 14 15 16 18 19 9 10 11 12 17 18 20 21 22 23 24 25 10 11 12 11 12 20 21 22 23 24 25 12 20 21 22 23 24 25 20 21 22 23 24 25 14 15 15 0 17 0 19 0 21 22 22 0 24 25 25 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 c o n c3 c3 hc hc hc ha ha ha ha h1 h1 h1 h1 h1 h1 %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 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 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 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 1.70000000E+00 1.50000000E+00 1.55000000E+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 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 7.20000000E-01 8.50000000E-01 7.90000000E-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 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0