%VERSION VERSION_STAMP = V0001.000 DATE = 07/30/12 10:16:33 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 8 2 6 1 12 0 9 0 0 0 29 1 1 0 0 2 2 1 2 0 0 0 0 0 0 0 0 1 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 H1 H2 H3 C2 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.65822930E+00 5.52135690E-01 5.52135690E-01 5.52135690E-01 -1.65822930E+00 5.52135690E-01 5.52135690E-01 5.52135690E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 1 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) R0_ %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.37300000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09200000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.94300000E+01 4.63700000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89106506E+00 1.92073567E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 0 1 6 0 1 9 0 1 15 12 1 18 12 1 21 12 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 0 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 0 3 1 9 0 3 1 9 0 6 1 12 0 3 2 12 0 6 2 12 0 9 2 15 12 0 2 18 12 0 2 18 12 15 1 21 12 0 2 21 12 15 1 21 12 18 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 12 15 1 6 0 12 15 1 9 0 12 15 1 3 0 12 18 1 6 0 12 18 1 9 0 12 18 1 3 0 12 21 1 6 0 12 21 1 9 0 12 21 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 7 8 8 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 hc hc hc c3 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E E E M E E E %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG SOLVENT_POINTERS %FORMAT(3I8) 1 1 2 %FLAG ATOMS_PER_MOLECULE %FORMAT(10I8) 8 %FLAG BOX_DIMENSIONS %FORMAT(5E16.8) 9.00000000E+01 3.29553330E+01 3.22929180E+01 3.18550980E+01 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01