%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:47 %FLAG TITLE %FORMAT(20a4) cyclohexanol %FLAG POINTERS %FORMAT(10I8) 19 5 12 7 29 8 55 20 0 0 112 1 7 8 20 5 7 9 5 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.43045055E+00 -1.35391689E+00 -1.69467390E+00 2.57845545E+00 -1.69467390E+00 -1.35391689E+00 -1.09516023E+01 7.52580990E-01 7.52580990E-01 7.39825380E-01 7.39825380E-01 9.12937230E-01 9.12937230E-01 5.46669000E-01 9.12937230E-01 9.12937230E-01 7.39825380E-01 7.39825380E-01 7.23789756E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 8 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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 3 3 3 4 3 3 3 3 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 14 14 13 12 10 6 5 4 3 2 2 1 3 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.77200000E+01 4.63600000E+01 4.70900000E+01 5.09700000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.92108473E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 2.50000000E-01 0.00000000E+00 1.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+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 0.00000000E+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 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 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 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 1.06076943E+02 1.03606917E+02 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 3 27 2 3 30 2 6 33 2 6 36 2 9 39 4 12 42 2 12 45 2 15 48 2 15 51 2 18 54 5 %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 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 48 2 0 15 51 2 0 3 27 2 0 3 30 2 3 0 21 2 3 0 24 2 3 6 33 2 3 6 36 2 6 3 27 2 6 3 30 2 6 9 39 4 9 6 33 2 9 6 36 2 9 12 42 2 9 12 45 2 9 18 54 5 12 9 39 4 12 15 48 2 12 15 51 2 15 0 21 2 15 0 24 2 15 12 42 2 15 12 45 2 18 9 39 6 21 0 24 7 27 3 30 7 33 6 36 7 42 12 45 7 48 15 51 7 %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 12 9 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 42 4 0 15 12 45 4 0 3 6 33 4 0 3 6 36 4 3 0 15 48 4 3 0 15 51 4 3 6 9 39 5 21 0 3 6 4 24 0 3 6 4 6 9 12 42 4 6 9 12 45 4 6 9 18 54 6 6 9 -18 54 4 9 6 3 27 4 9 6 3 30 4 9 12 15 48 4 9 12 15 51 4 12 9 6 33 4 12 9 6 36 4 12 9 18 54 6 12 9 -18 54 4 21 0 15 12 4 24 0 15 12 4 15 0 3 27 4 15 0 3 30 4 15 12 9 39 5 18 9 6 33 6 18 9 -6 33 7 18 9 6 36 6 18 9 -6 36 7 18 9 12 42 6 18 9 -12 42 7 18 9 12 45 6 18 9 -12 45 7 21 0 15 48 8 21 0 15 51 8 21 0 3 27 8 21 0 3 30 8 24 0 15 48 8 24 0 15 51 8 24 0 3 27 8 24 0 3 30 8 27 3 6 33 8 27 3 6 36 8 30 3 6 33 8 30 3 6 36 8 33 6 9 39 5 36 6 9 39 5 39 9 12 42 5 39 9 12 45 5 39 9 18 54 9 42 12 15 48 8 42 12 15 51 8 45 12 15 48 8 45 12 15 51 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 -12 9 2 0 15 -12 9 3 0 3 -6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 0 15 12 1 3 0 -15 12 2 3 0 -15 12 3 3 6 -9 12 1 3 6 -9 12 2 3 6 -9 12 3 3 6 9 18 5 15 0 3 6 1 15 0 -3 6 2 15 0 -3 6 3 6 9 -12 15 1 6 9 -12 15 2 6 9 -12 15 3 15 12 9 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 13 15 16 17 18 3 4 5 6 7 8 9 10 11 12 13 14 17 18 4 5 6 7 8 9 10 11 12 13 14 15 16 19 5 6 7 10 11 12 13 14 15 16 17 18 19 6 7 8 9 12 13 14 15 16 17 18 19 7 8 9 10 11 14 15 16 17 18 12 13 14 15 16 19 9 10 11 17 18 10 11 17 18 11 12 13 12 13 13 14 14 15 16 19 16 17 18 17 18 18 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) c3 c3 c3 c3 c3 c3 oh hc hc hc hc hc hc h1 hc hc hc hc ho %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 8.00000000E-01 %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 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0