%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:43 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 11 5 4 7 8 8 16 9 0 0 47 1 7 8 9 5 7 3 5 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 Cl1 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) -4.32597402E+00 -1.61267355E+00 7.17411951E+00 7.35816474E+00 -1.94067495E+00 -1.19283176E+01 -1.35938358E+00 2.70601155E+00 2.77890075E+00 4.90179870E-01 6.63291720E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 3 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 9 7 6 5 4 2 2 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 4.83100000E+02 3.42900000E+02 3.22800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 1.72900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.92000000E+01 4.82000000E+01 5.84000000E+01 6.86000000E+01 5.18000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.14029818E+00 2.11342010E+00 2.09265067E+00 2.02213934E+00 2.02353560E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 4.80000000E+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 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 8.82619071E+05 9.44293233E+05 1.63123475E+06 1.76079018E+06 3.24095688E+06 7.62451550E+04 7.91627154E+04 1.54217681E+05 5.71629601E+03 6.37148278E+04 6.58473870E+04 1.29147101E+05 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 9.92485818E+02 1.22266505E+03 1.85348706E+03 1.04660679E+02 1.26451907E+02 1.97211104E+02 1.85196588E+01 9.56748258E+01 1.15327881E+02 1.80470661E+02 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 3 24 2 6 27 4 9 30 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 12 1 6 15 3 9 12 1 9 15 3 12 18 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 6 27 4 3 0 21 2 6 0 21 2 12 3 24 2 12 9 30 4 15 6 27 7 15 9 30 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 3 3 0 6 1 3 12 9 1 3 12 18 5 6 15 9 6 9 12 18 5 12 9 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 27 1 3 12 9 30 1 6 0 3 24 1 6 15 9 30 2 9 12 3 24 1 9 15 6 27 2 21 0 3 12 1 21 0 6 15 1 18 12 3 24 1 18 12 9 30 1 21 0 3 24 1 21 0 6 27 1 21 0 -6 -3 3 0 12 -3 -24 3 0 27 -6 -15 3 12 30 -9 -15 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 9 1 0 3 12 18 1 0 6 -15 9 2 3 0 6 15 1 3 12 -9 15 1 6 0 3 12 1 6 15 -9 12 2 15 9 12 18 1 3 9 -12 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 8 9 10 11 4 5 6 8 9 10 11 5 6 7 9 10 11 6 7 8 9 11 7 8 10 11 9 11 9 10 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 nb cl ha ha h4 h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+00 1.70000000E+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 7.20000000E-01 7.90000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01