%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:53 %FLAG TITLE %FORMAT(20a4) (1R,2S)-1,2-dimethylcyclohexane %FLAG POINTERS %FORMAT(10I8) 24 2 16 8 38 10 61 33 0 0 144 1 8 10 33 2 3 5 2 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 H1 C3 C4 C5 C6 C7 H2 C8 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.60902909E+00 -1.05871563E+00 7.67158830E-01 -1.33387236E+00 -1.37213919E+00 -1.37213919E+00 -1.33387236E+00 -1.05871563E+00 7.67158830E-01 -1.60902909E+00 6.10447050E-01 6.10447050E-01 6.10447050E-01 6.96091860E-01 6.96091860E-01 6.90625170E-01 6.90625170E-01 6.90625170E-01 6.90625170E-01 6.96091860E-01 6.96091860E-01 6.10447050E-01 6.10447050E-01 6.10447050E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 1 6 6 6 6 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 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 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 1 1 1 1 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 20 11 15 11 12 12 14 6 5 2 1 1 3 2 3 2 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.63700000E+01 6.32100000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92073567E+00 1.93085858E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 0 33 2 0 36 2 3 6 2 9 39 2 9 42 2 12 45 2 12 48 2 15 51 2 15 54 2 18 57 2 18 60 2 21 24 2 27 63 2 27 66 2 27 69 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 21 1 3 9 1 9 12 1 12 15 1 15 18 1 18 21 1 21 27 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 0 30 1 3 0 33 1 3 0 36 1 3 21 24 1 3 9 39 1 3 9 42 1 6 3 21 1 6 3 9 1 9 12 45 1 9 12 48 1 12 9 39 1 12 9 42 1 12 15 51 1 12 15 54 1 15 12 45 1 15 12 48 1 15 18 57 1 15 18 60 1 18 15 51 1 18 15 54 1 18 21 24 1 21 18 57 1 21 18 60 1 21 27 63 1 21 27 66 1 21 27 69 1 24 21 27 1 30 0 33 3 30 0 36 3 33 0 36 3 39 9 42 3 45 12 48 3 51 15 54 3 57 18 60 3 63 27 66 3 63 27 69 3 66 27 69 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 3 9 2 3 21 18 2 3 21 27 2 3 9 12 2 9 3 21 2 9 12 15 2 12 15 18 2 15 18 21 2 18 21 27 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 21 24 4 0 3 9 39 4 0 3 9 42 4 3 21 18 57 4 3 21 18 60 4 3 21 27 63 4 3 21 27 66 4 3 21 27 69 4 3 9 12 45 4 3 9 12 48 4 30 0 3 6 5 33 0 3 6 5 36 0 3 6 5 6 3 21 18 4 6 3 21 24 5 6 3 21 27 4 6 3 9 12 4 6 3 9 39 5 6 3 9 42 5 30 0 3 9 4 33 0 3 9 4 36 0 3 9 4 9 3 21 24 4 9 12 15 51 4 9 12 15 54 4 12 15 18 57 4 12 15 18 60 4 15 12 9 39 4 15 12 9 42 4 15 18 21 24 4 18 15 12 45 4 18 15 12 48 4 18 21 27 63 4 18 21 27 66 4 18 21 27 69 4 30 0 3 21 4 33 0 3 21 4 36 0 3 21 4 21 3 9 39 4 21 3 9 42 4 21 18 15 51 4 21 18 15 54 4 24 21 18 57 5 24 21 18 60 5 24 21 27 63 5 24 21 27 66 5 24 21 27 69 5 27 21 18 57 4 27 21 18 60 4 39 9 12 45 5 39 9 12 48 5 42 9 12 45 5 42 9 12 48 5 45 12 15 51 5 45 12 15 54 5 48 12 15 51 5 48 12 15 54 5 51 15 18 57 5 51 15 18 60 5 54 15 18 57 5 54 15 18 60 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 21 18 1 0 3 -21 18 2 0 3 -21 18 3 0 3 21 27 1 0 3 -21 27 2 0 3 -21 27 3 0 3 9 12 1 0 3 -9 12 2 0 3 -9 12 3 3 21 18 15 1 3 21 -18 15 2 3 21 -18 15 3 3 9 -12 15 1 3 9 -12 15 2 3 9 -12 15 3 9 3 21 18 1 9 3 -21 18 2 9 3 -21 18 3 9 3 21 27 1 9 3 -21 27 2 9 3 -21 27 3 9 12 -15 18 1 9 12 -15 18 2 9 12 -15 18 3 12 9 3 21 1 12 9 -3 21 2 12 9 -3 21 3 12 15 -18 21 1 12 15 -18 21 2 12 15 -18 21 3 15 18 21 27 1 15 18 -21 27 2 15 18 -21 27 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 7 8 9 10 11 12 13 14 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 22 23 24 4 5 7 8 9 10 11 12 13 14 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 8 14 15 16 17 18 19 20 21 7 8 9 10 14 15 16 17 18 19 20 21 8 9 10 16 17 18 19 20 21 22 23 24 9 10 11 12 13 14 15 18 19 20 21 22 23 24 10 20 21 22 23 24 20 21 22 23 24 12 13 13 0 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 0 23 24 24 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 hc c3 c3 c3 c3 c3 hc c3 hc hc hc hc hc hc hc hc hc hc hc hc hc hc %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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+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 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-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 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0