%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:52 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 6 6 6 12 7 18 8 0 0 51 1 6 7 8 7 11 4 7 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 S1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -2.80623420E+00 -2.91921246E+00 -3.03401295E+00 -1.67827383E+00 -5.48491230E-01 -9.29337300E-02 2.76250068E+00 2.76432291E+00 3.08139093E+00 8.23647960E-01 8.23647960E-01 8.23647960E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.20600000E+01 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 2 3 4 4 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 6 8 5 6 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.18300000E+02 5.04000000E+02 3.47200000E+02 2.79300000E+02 3.50100000E+02 3.37300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.42900000E+00 1.37100000E+00 1.08500000E+00 1.73700000E+00 1.08300000E+00 1.49900000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.82000000E+01 4.66000000E+01 6.36000000E+01 4.72000000E+01 6.48000000E+01 4.84000000E+01 6.70000000E+01 4.72000000E+01 7.13720000E+01 4.30000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.99299233E+00 2.15967134E+00 2.06245646E+00 2.25339556E+00 2.08479669E+00 2.14483604E+00 1.56922620E+00 1.93487284E+00 2.06612165E+00 2.05512607E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.00000000E+00 1.10000000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 1.86068943E+06 2.09861767E+06 4.19430400E+06 7.62451550E+04 8.59947003E+04 1.79647996E+05 5.71629601E+03 6.37148278E+04 7.18621074E+04 1.50848032E+05 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 2.02461849E+05 6.55825601E+03 5.34045360E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04466382E+03 1.17824605E+03 2.04800000E+03 1.04660679E+02 1.18043746E+02 2.09772716E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.92224012E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 2.25248294E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 3 21 3 6 24 5 12 27 7 12 30 7 12 33 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 2 6 15 4 9 12 6 9 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 6 24 4 3 0 18 2 6 0 18 6 9 3 21 6 9 12 27 8 9 12 30 8 9 12 33 8 15 6 24 10 27 12 30 11 27 12 33 11 30 12 33 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 15 3 3 0 6 1 3 9 12 5 3 9 15 3 6 15 9 7 12 9 15 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 24 1 3 9 12 27 3 3 9 12 30 3 3 9 12 33 3 6 0 3 21 1 18 0 3 9 1 9 15 6 24 2 12 9 3 21 1 18 0 6 15 1 15 9 3 21 1 15 9 12 27 3 15 9 12 30 3 15 9 12 33 3 18 0 3 21 1 18 0 6 24 1 18 0 -6 -3 4 0 9 -3 -21 4 0 24 -6 -15 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 1 0 3 -9 15 1 0 6 -15 9 2 3 0 -6 15 1 3 9 -15 6 2 6 0 -3 9 1 6 15 9 12 2 12 3 -9 -15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 5 6 7 8 9 10 11 12 6 8 10 11 12 7 8 9 10 11 12 8 9 0 0 11 12 12 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cc cc cd cd c3 ss ha ha h4 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.80000000E+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 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01