%VERSION VERSION_STAMP = V0001.000 DATE = 07/20/11 15:13:32 %FLAG TITLE %FORMAT(20a4) benzene %FLAG POINTERS %FORMAT(10I8) 27 4 14 13 28 14 51 15 0 0 121 2 13 14 15 4 5 3 4 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.37072123E+00 -2.37072123E+00 -2.37072123E+00 -2.37072123E+00 -2.37072123E+00 -2.37072123E+00 2.37072123E+00 2.37072123E+00 2.37072123E+00 2.37072123E+00 2.37072123E+00 2.37072123E+00 -2.45454381E+00 -2.30876541E+00 -2.30876541E+00 -2.38529907E+00 -2.38529907E+00 -1.23182748E+00 -1.10244915E+00 2.36707677E+00 2.36343231E+00 2.36343231E+00 2.37072123E+00 2.37072123E+00 7.79914440E-01 7.79914440E-01 7.79914440E-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 1.20100000E+01 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 3 2 2 2 2 2 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 7 6 5 2 1 1 1 1 1 10 9 8 10 9 8 5 2 1 1 1 1 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) R0_ R0_ %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 13 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.44300000E+02 4.78400000E+02 3.37300000E+02 3.23500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.08700000E+00 1.38700000E+00 1.09200000E+00 1.51300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.85000000E+01 6.72000000E+01 3.94000000E+01 4.70000000E+01 6.38000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09457053E+00 2.09387240E+00 1.89106506E+00 1.92248100E+00 2.10539158E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 9.24822270E+05 8.59947003E+04 1.04308023E+06 8.61541883E+04 6.55825601E+03 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 5.99015525E+02 1.18043746E+02 6.75612247E+02 1.12529845E+02 2.00642027E+01 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 15 33 1 12 30 1 9 27 1 6 24 1 3 21 1 0 18 1 54 72 3 54 75 3 54 78 3 48 69 1 45 66 1 42 63 1 39 60 1 36 57 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 2 9 15 2 6 12 2 3 9 2 0 3 2 0 6 2 51 54 4 48 51 2 45 51 2 42 48 2 39 45 2 36 39 2 36 42 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 15 9 27 1 15 12 30 1 12 6 24 1 12 15 33 1 9 3 21 1 9 15 33 1 6 0 18 1 6 12 30 1 3 0 18 1 3 9 27 1 0 3 21 1 0 6 24 1 75 54 78 3 72 54 75 3 72 54 78 3 51 45 66 1 51 48 69 1 51 54 72 4 51 54 75 4 51 54 78 4 48 42 63 1 45 39 60 1 42 36 57 1 42 48 69 1 39 36 57 1 39 45 66 1 36 39 60 1 36 42 63 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 9 15 12 2 6 12 15 2 3 0 6 2 3 9 15 2 0 3 9 2 0 6 12 2 48 51 54 5 45 51 48 2 45 51 54 5 42 48 51 2 39 36 42 2 39 45 51 2 36 39 45 2 36 42 48 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 30 12 15 33 1 27 9 15 33 1 24 6 12 30 1 21 3 9 27 1 18 0 3 21 1 18 0 6 24 1 15 9 3 21 1 15 12 6 24 1 18 0 6 12 1 12 15 9 27 1 18 0 3 9 1 9 15 12 30 1 6 0 3 21 1 6 12 15 33 1 3 0 6 24 1 3 9 15 33 1 0 3 9 27 1 0 6 12 30 1 63 42 48 69 1 60 39 45 66 1 57 36 39 60 1 57 36 42 63 1 54 51 45 66 1 54 51 48 69 1 51 45 39 60 1 51 48 42 63 1 48 42 36 57 1 48 51 45 66 1 48 51 54 72 2 48 51 54 75 2 48 51 54 78 2 45 39 36 57 1 45 51 48 69 1 45 51 54 72 2 45 51 54 75 2 45 51 54 78 2 42 36 39 60 1 39 36 42 63 1 36 39 45 66 1 36 42 48 69 1 9 12 -15 -33 3 6 15 -12 -30 3 3 15 -9 -27 3 0 12 -6 -24 3 0 9 -3 -21 3 18 0 -6 -3 3 42 51 -48 -69 3 39 51 -45 -66 3 36 48 -42 -63 3 36 45 -39 -60 3 39 42 -36 -57 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 3 9 1 6 12 -15 9 1 3 0 6 12 1 3 9 -15 12 1 0 3 9 15 1 0 6 -12 15 1 42 36 39 45 1 42 48 -51 45 1 42 48 51 54 1 39 36 42 48 1 39 45 -51 48 1 39 45 51 54 1 36 39 45 51 1 36 42 -48 51 1 45 48 -51 -54 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 10 12 4 5 6 7 8 9 11 12 5 6 7 8 10 11 12 6 7 9 10 11 12 8 9 10 11 12 8 9 10 11 12 12 0 14 15 16 17 18 20 21 22 23 24 15 16 17 18 19 20 21 22 23 16 17 18 19 20 21 22 24 17 18 19 20 21 23 24 25 26 27 18 19 20 22 23 24 25 26 27 19 21 22 23 24 25 26 27 23 24 25 26 27 21 22 23 24 0 0 26 27 27 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca ha ha ha ha ha ha ca ca ca ca ca ca c3 ha ha ha ha ha 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 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 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 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01