%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:39 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 13 5 5 8 9 10 20 12 0 0 59 1 8 10 12 5 5 3 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 Cl1 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -1.61996247E+00 -2.85178995E+00 -2.91739023E+00 -3.86859429E+00 2.44907712E+00 1.01680434E+00 -9.02732742E+00 -1.68009606E+00 2.55841092E+00 2.81352312E+00 2.71876716E+00 2.70418932E+00 7.70256621E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 3.54500000E+01 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 3 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 8 8 7 5 3 2 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.86100000E+02 3.22800000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36200000E+00 1.72900000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 5.84000000E+01 4.89000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09334880E+00 2.09265067E+00 1.91061275E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 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 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 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 7.01803794E+05 5.81803229E+05 1.63123475E+06 1.40513595E+06 3.24095688E+06 7.62451550E+04 6.00750218E+04 1.54217681E+05 5.71629601E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.14502845E+02 6.99746810E+02 9.92485818E+02 1.15202544E+03 1.85348706E+03 1.04660679E+02 1.16187983E+02 1.97211104E+02 1.85196588E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 9 33 2 18 36 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 12 1 6 15 1 9 12 1 9 15 1 12 18 3 15 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 6 30 2 3 0 24 2 6 0 24 2 12 3 27 2 12 9 33 2 12 18 36 5 15 6 30 2 15 9 33 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 12 9 1 3 12 18 3 6 15 9 1 6 15 21 4 9 12 18 3 9 15 21 4 12 9 15 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 30 1 3 12 9 33 1 3 12 18 36 2 6 0 3 27 1 6 15 9 33 1 9 12 3 27 1 9 12 18 36 2 9 15 6 30 1 24 0 3 12 1 24 0 6 15 1 18 12 3 27 1 18 12 9 33 1 21 15 6 30 1 21 15 9 33 1 24 0 3 27 1 24 0 6 30 1 24 0 -6 -3 3 0 12 -3 -27 3 0 15 -6 -30 3 12 15 -9 -33 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 9 1 0 3 12 18 1 0 6 -15 9 1 0 6 15 21 1 3 0 6 15 1 3 12 -9 15 1 6 0 3 12 1 6 15 -9 12 1 12 9 15 21 1 15 9 12 18 1 3 9 -12 -18 3 6 9 -15 -21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 9 10 11 12 13 4 5 6 8 9 10 11 12 5 6 7 8 10 11 12 13 6 7 8 9 10 12 13 7 8 9 11 12 10 12 13 11 12 10 11 0 0 0 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 oh cl ha ha ha ha ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01