%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:11 %FLAG TITLE %FORMAT(20a4) hex_1_yne %FLAG POINTERS %FORMAT(10I8) 16 4 10 5 22 4 28 5 0 0 74 1 5 4 5 5 7 7 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) -3.00303504E+00 -2.34156555E+00 -1.65276261E+00 -1.71289620E-01 -1.42680609E+00 -1.30471668E+00 2.96659044E+00 5.97691440E-01 5.97691440E-01 5.97691440E-01 1.04778225E+00 1.04778225E+00 7.21603080E-01 7.21603080E-01 7.99958970E-01 7.99958970E-01 %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 2 2 2 2 3 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 8 10 9 10 9 1 4 3 2 3 2 3 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 9.86200000E+02 3.75900000E+02 3.68300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.18100000E+00 1.06600000E+00 1.47000000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.64000000E+01 4.48000000E+01 6.42000000E+01 4.83000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 3.10651287E+00 3.11331965E+00 1.94761375E+00 1.91549968E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 2.00225638E+06 1.44516921E+06 1.04308023E+06 1.19144136E+05 8.59947003E+04 5.71629601E+03 1.34628441E+05 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.29687909E+03 9.36048820E+02 6.75612247E+02 1.63547523E+02 1.18043746E+02 1.85196588E+01 1.75844238E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 6 21 5 6 24 5 6 27 5 9 30 5 9 33 5 12 36 5 12 39 5 15 42 5 15 45 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 9 3 6 12 4 9 15 4 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 18 2 3 9 30 4 3 9 33 4 6 12 36 6 6 12 39 6 9 15 42 6 9 15 45 6 12 6 21 6 12 6 24 6 12 6 27 6 12 15 42 6 12 15 45 6 15 9 30 6 15 9 33 6 15 12 36 6 15 12 39 6 21 6 24 7 21 6 27 7 24 6 27 7 30 9 33 7 36 12 39 7 42 15 45 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 3 9 15 3 6 12 15 5 9 15 12 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 30 1 0 3 9 33 1 3 9 15 42 2 3 9 15 45 2 6 12 15 42 6 6 12 15 45 6 18 0 3 9 1 9 15 12 36 6 9 15 12 39 6 12 15 9 30 6 12 15 9 33 6 15 12 6 21 6 15 12 6 24 6 15 12 6 27 6 21 6 12 36 7 21 6 12 39 7 24 6 12 36 7 24 6 12 39 7 27 6 12 36 7 27 6 12 39 7 30 9 15 42 7 30 9 15 45 7 33 9 15 42 7 33 9 15 45 7 36 12 15 42 7 36 12 15 45 7 39 12 15 42 7 39 12 15 45 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 3 9 15 12 2 6 12 15 9 3 6 12 -15 9 4 6 12 -15 9 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 6 7 11 12 4 5 6 7 11 12 15 16 4 5 6 8 9 10 13 14 15 16 5 6 7 11 12 13 14 15 16 6 8 9 10 11 12 13 14 15 16 8 9 10 11 12 13 14 15 16 0 9 10 13 14 10 13 14 13 14 12 15 16 15 16 14 15 16 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) c1 c1 c3 c3 c3 c3 ha 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 %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 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