%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:51:17 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 14 3 9 4 18 6 27 0 0 0 67 1 4 6 0 3 4 2 3 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 Cl1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -1.75116303E+00 -1.75116303E+00 -1.75116303E+00 1.46871738E+00 -3.92143896E+00 8.56448100E-01 8.56448100E-01 8.56448100E-01 8.56448100E-01 8.56448100E-01 8.56448100E-01 8.56448100E-01 8.56448100E-01 8.56448100E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.54500000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 3 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 11 10 9 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 2.79000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.78600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 5.78000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92562259E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 2.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 1.83982239E+06 3.24095688E+06 9.71708117E+04 1.74057868E+05 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.11939599E+03 1.85348706E+03 1.26919150E+02 2.11915736E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 3 24 2 3 27 2 3 30 2 6 33 2 6 36 2 6 39 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 9 1 6 9 1 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 0 15 3 9 0 18 3 9 0 21 3 9 3 24 3 9 3 27 3 9 3 30 3 9 6 33 3 9 6 36 3 9 6 39 3 15 0 18 4 15 0 21 4 18 0 21 4 24 3 27 4 24 3 30 4 27 3 30 4 33 6 36 4 33 6 39 4 36 6 39 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 9 6 1 0 9 12 2 3 9 6 1 3 9 12 2 6 9 12 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 24 1 0 9 3 27 1 0 9 3 30 1 0 9 6 33 1 0 9 6 36 1 0 9 6 39 1 15 0 9 3 1 18 0 9 3 1 21 0 9 3 1 3 9 6 33 1 3 9 6 36 1 3 9 6 39 1 15 0 9 6 1 18 0 9 6 1 21 0 9 6 1 6 9 3 24 1 6 9 3 27 1 6 9 3 30 1 15 0 9 12 2 18 0 9 12 2 21 0 9 12 2 12 9 3 24 2 12 9 3 27 2 12 9 3 30 2 12 9 6 33 2 12 9 6 36 2 12 9 6 39 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 14 5 6 7 8 9 10 11 12 13 14 6 7 8 9 10 11 12 13 14 7 8 8 0 10 11 11 0 13 14 14 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 c3 c3 c3 cl 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-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