%VERSION VERSION_STAMP = V0001.000 DATE = 06/11/08 19:20:42 %FLAG TITLE %FORMAT(20a4) benzene.pdb %FLAG POINTERS %FORMAT(10I8) 12 2 6 6 12 6 24 6 0 0 52 1 6 6 6 2 2 2 2 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) H H1 H2 H3 H4 H5 C C1 C2 C3 C4 C5 %FLAG CHARGE %FORMAT(5E16.8) 2.36343231E+00 2.37801015E+00 2.37801015E+00 2.35978785E+00 2.37436569E+00 2.37436569E+00 -2.35614339E+00 -2.35796562E+00 -2.39076576E+00 -2.36525454E+00 -2.36525454E+00 -2.38894353E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 6 6 6 5 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) XXX %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.44300000E+02 4.78400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.08700000E+00 1.38700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.85000000E+01 6.72000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09457053E+00 2.09387240E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 5.71629601E+03 7.62451550E+04 8.19971662E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.85196588E+01 1.04660679E+02 5.31102864E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 1 3 18 1 6 21 1 9 24 1 12 27 1 15 30 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 18 21 2 18 33 2 21 24 2 24 27 2 27 30 2 30 33 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 33 18 1 0 33 30 1 3 18 21 1 3 18 33 1 6 21 18 1 6 21 24 1 9 24 21 1 9 24 27 1 12 27 24 1 12 27 30 1 15 30 27 1 15 30 33 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 18 21 24 2 18 33 30 2 21 18 33 2 21 24 27 2 24 27 30 2 27 30 33 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 33 18 3 1 0 33 18 21 1 0 33 30 15 1 0 33 30 27 1 3 18 21 6 1 3 18 21 24 1 3 18 33 30 1 6 21 18 33 1 6 21 24 9 1 6 21 24 27 1 9 24 21 18 1 9 24 27 12 1 9 24 27 30 1 12 27 24 21 1 12 27 30 15 1 12 27 30 33 1 15 30 27 24 1 15 30 33 18 1 21 33 -18 -3 2 18 24 -21 -6 2 21 27 -24 -9 2 24 30 -27 -12 2 27 33 -30 -15 2 0 33 -30 -18 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 18 21 24 27 1 18 33 -30 27 1 21 18 33 30 1 21 24 -27 30 1 24 21 18 33 1 24 27 -30 33 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 6 7 8 10 11 12 3 7 8 9 11 12 4 7 8 9 10 12 5 7 8 9 10 11 6 8 9 10 11 12 7 9 10 11 12 8 9 10 11 12 9 10 11 12 10 11 12 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) ha ha ha ha ha ha ca ca ca ca ca ca %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 RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01