%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:19 %FLAG TITLE %FORMAT(20a4) cyclohexene %FLAG POINTERS %FORMAT(10I8) 16 4 10 6 24 6 43 9 0 0 87 1 6 6 9 5 8 12 4 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.37578365E+00 -1.37578365E+00 -8.85603780E-01 -3.06499086E+00 -3.06499086E+00 -8.85603780E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 8.36403570E-01 8.36403570E-01 2.18667600E+00 2.18667600E+00 8.36403570E-01 8.36403570E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 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 1.00800000E+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 2 2 1 3 3 3 3 3 3 4 4 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 13 11 10 9 8 5 4 3 2 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.28300000E+02 5.89700000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.32400000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.35300000E+01 4.63700000E+01 6.32100000E+01 6.43300000E+01 4.56600000E+01 4.70300000E+01 5.00400000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.94499575E+00 1.92073567E+00 1.93085858E+00 2.15408629E+00 2.04727209E+00 1.92841512E+00 2.11080210E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.90000000E+00 6.65000000E+00 1.15000000E+00 3.80000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 1.20000000E+00 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 2.00000000E+00 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 3 24 2 3 27 2 6 30 2 6 33 2 9 36 5 12 39 5 15 42 2 15 45 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 3 9 12 4 12 15 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 42 2 0 15 45 2 0 3 24 2 0 3 27 2 3 0 18 2 3 0 21 2 3 6 30 2 3 6 33 2 6 3 24 2 6 3 27 2 6 9 36 5 9 6 30 6 9 6 33 6 9 12 39 7 12 9 36 7 12 15 42 6 12 15 45 6 15 0 18 2 15 0 21 2 15 12 39 5 18 0 21 8 24 3 27 8 30 6 33 8 42 15 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 3 3 0 15 3 3 6 9 1 6 9 12 4 9 12 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 39 1 0 3 6 30 3 0 3 6 33 3 3 0 15 42 3 3 0 15 45 3 3 6 9 36 1 18 0 3 6 3 21 0 3 6 3 6 9 12 39 8 9 6 3 24 2 9 6 3 27 2 9 12 15 42 9 9 12 -15 42 10 9 12 15 45 9 9 12 -15 45 10 12 9 6 30 9 12 9 -6 30 10 12 9 6 33 9 12 9 -6 33 10 18 0 15 12 2 21 0 15 12 2 15 0 3 24 3 15 0 3 27 3 15 12 9 36 8 18 0 15 42 11 18 0 15 45 11 18 0 3 24 11 18 0 3 27 11 21 0 15 42 11 21 0 15 45 11 21 0 3 24 11 21 0 3 27 11 24 3 6 30 11 24 3 6 33 11 27 3 6 30 11 27 3 6 33 11 30 6 9 36 1 33 6 9 36 1 36 9 12 39 8 39 12 15 42 1 39 12 15 45 1 12 6 -9 -36 12 9 15 -12 -39 12 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 2 3 0 15 12 2 3 6 -9 12 1 15 0 3 6 4 15 0 -3 6 5 15 0 -3 6 6 6 9 -12 15 7 6 9 -12 15 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 14 15 16 3 4 5 6 7 8 9 10 11 12 13 15 16 4 5 6 7 8 9 10 11 12 13 14 5 6 9 10 11 12 13 14 15 16 6 7 8 11 12 13 14 15 16 7 8 9 10 13 14 15 16 8 9 10 15 16 9 10 15 16 10 11 12 11 12 12 13 13 14 15 16 16 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 c3 c3 c2 c2 c3 hc hc hc hc hc hc ha ha hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 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