%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:54 %FLAG TITLE %FORMAT(20a4) 1-benzylimidazole %FLAG POINTERS %FORMAT(10I8) 22 7 10 13 21 16 41 21 0 0 109 1 13 16 21 12 19 6 10 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 C8 C9 N2 C10 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.13747579E+00 -2.35249893E+00 -1.98258624E+00 -2.19032046E+00 -1.98258624E+00 -2.35249893E+00 1.61449578E+00 -3.78112725E+00 -4.65761988E+00 5.28082254E+00 -1.21524519E+01 7.11763038E+00 2.45272158E+00 2.47458834E+00 2.40352137E+00 2.40352137E+00 2.47458834E+00 1.20449403E+00 1.20449403E+00 3.16885797E+00 7.43469840E-01 1.04413779E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 7 6 6 7 6 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 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 1 1 3 1 4 4 4 4 4 5 5 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 11 12 9 5 11 9 8 5 4 5 2 1 1 1 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.34700000E+02 3.35900000E+02 4.38800000E+02 5.04000000E+02 3.50100000E+02 4.31600000E+02 3.50100000E+02 4.94600000E+02 3.56000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.45600000E+00 1.09300000E+00 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.37600000E+00 1.08300000E+00 1.33500000E+00 1.07900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.38400000E+01 6.62700000E+01 4.67800000E+01 6.25600000E+01 4.99000000E+01 7.47800000E+01 4.97600000E+01 7.29100000E+01 5.02200000E+01 6.89400000E+01 7.20100000E+01 4.71900000E+01 4.71900000E+01 7.10800000E+01 5.00000000E+01 5.01300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.96890677E+00 1.93644364E+00 2.18323330E+00 1.91026369E+00 1.95511867E+00 2.13104793E+00 1.90974009E+00 2.08846188E+00 1.91811767E+00 1.95040628E+00 2.25339556E+00 2.25339556E+00 1.84429021E+00 2.09491960E+00 2.18829475E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.70000000E+00 4.75000000E+00 4.00000000E+00 1.10000000E+00 %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 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 4.33325458E+03 3.25969625E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 4.64559155E+03 3.50301067E+03 3.76169105E+03 5.30987710E+04 5.98885646E+04 5.46147253E+04 3.76169105E+03 2.82099197E+03 3.03448006E+03 2.43828624E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 1.63092814E+01 1.43076527E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 1.66953734E+01 1.46638650E+01 1.50233639E+01 8.73413012E+01 9.85097219E+01 1.05031585E+02 1.50233639E+01 1.31591746E+01 1.34932874E+01 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 12 45 2 15 48 2 18 51 5 18 54 5 24 57 8 27 60 10 33 63 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 12 1 9 18 3 12 15 1 18 21 4 21 33 6 21 24 6 24 27 7 27 30 9 30 33 11 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 48 2 0 3 39 2 3 0 36 2 3 6 42 2 6 3 39 2 9 6 42 2 9 12 45 2 9 18 51 5 9 18 54 5 12 15 48 2 15 0 36 2 15 12 45 2 21 18 51 7 21 18 54 7 21 33 63 9 21 24 57 11 24 27 60 14 27 24 57 15 30 27 60 17 30 33 63 18 51 18 54 19 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 12 1 6 9 18 3 9 12 15 1 9 18 21 4 12 9 18 3 18 21 33 6 18 21 24 6 21 33 30 8 21 24 27 10 24 21 33 12 24 27 30 13 27 30 33 16 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 45 1 0 3 6 42 1 3 0 15 48 1 36 0 3 6 1 6 9 12 45 1 6 9 18 51 2 6 9 18 54 2 9 6 3 39 1 9 12 15 48 1 12 9 6 42 1 12 9 18 51 2 12 9 18 54 2 36 0 15 12 1 15 0 3 39 1 18 9 6 42 1 18 9 12 45 1 18 21 33 63 3 18 21 24 57 3 21 24 27 60 5 24 21 18 51 2 24 21 18 54 2 24 21 33 63 3 27 30 33 63 4 30 27 24 57 5 33 21 18 51 2 33 21 18 54 2 33 21 24 57 3 33 30 27 60 4 36 0 15 48 1 36 0 3 39 1 39 3 6 42 1 45 12 15 48 1 57 24 27 60 5 36 0 -15 -3 6 0 6 -3 -39 6 3 9 -6 -42 6 9 15 -12 -45 6 0 12 -15 -48 6 27 57 -24 -21 6 24 60 -27 -30 6 63 21 -33 -30 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 18 1 15 0 3 6 1 6 9 -12 15 1 6 9 18 21 2 9 18 21 33 2 9 18 21 24 2 12 9 18 21 2 15 12 9 18 1 18 21 33 30 3 18 21 24 27 3 21 33 -30 27 4 21 24 -27 30 5 24 21 -33 30 3 24 27 -30 33 4 27 24 -21 33 3 6 12 -9 -18 6 18 24 -21 -33 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 13 14 15 16 17 3 4 5 6 7 13 14 15 17 4 5 6 7 8 13 14 15 16 18 19 5 6 7 8 9 12 14 15 16 17 18 19 6 7 8 13 15 16 17 18 19 7 13 14 16 17 8 9 10 11 12 15 16 18 19 20 22 9 10 11 12 18 19 20 21 22 10 11 12 18 19 20 21 22 11 12 20 21 22 12 20 21 22 18 19 20 21 22 14 17 15 0 17 0 19 0 21 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) ca ca ca ca ca ca c3 na cc cd nd cc ha ha ha ha ha h1 h1 h4 h4 h5 %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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+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 %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 7.20000000E-01 7.20000000E-01 7.90000000E-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 %FLAG IPOL %FORMAT(1I8) 0