%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:51:19 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 14 5 6 8 11 10 22 13 0 0 63 1 8 10 13 5 6 3 5 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 Cl1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.59627348E+00 -3.11601330E+00 -3.49139268E+00 -1.50516198E+00 2.99574612E+00 -9.82181970E-01 -1.51226868E+01 -1.92791934E+00 2.42538813E+00 2.49098841E+00 2.47094388E+00 2.63676681E+00 7.35998697E+00 7.35998697E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 3.54500000E+01 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 3 4 4 4 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 7 8 7 4 1 2 1 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 4.49000000E+02 3.22800000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.36400000E+00 1.72900000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.93000000E+01 5.84000000E+01 4.96000000E+01 4.01000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09666493E+00 2.09265067E+00 1.98601101E+00 1.99718112E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.05000000E+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 2.27577561E+03 2.12601181E+03 4.83020816E+03 8.90987508E+01 1.39982777E-01 %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 1.82891803E+01 2.09604198E+01 3.53019992E+01 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 2 6 30 2 9 33 2 18 36 5 18 39 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 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 3 9 33 2 6 0 24 2 9 3 27 2 12 6 30 2 12 18 36 5 12 18 39 5 15 9 33 2 36 18 39 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 6 12 18 3 9 15 12 1 9 15 21 4 12 15 21 4 15 12 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 33 1 3 0 6 30 1 6 0 3 27 1 6 12 18 36 2 6 12 18 39 2 24 0 3 9 1 24 0 6 12 1 12 15 9 33 1 15 9 3 27 1 15 12 6 30 1 15 12 18 36 2 15 12 18 39 2 18 12 6 30 1 21 15 9 33 1 24 0 3 27 1 24 0 6 30 1 27 3 9 33 1 24 0 -6 -3 3 0 9 -3 -27 3 0 12 -6 -30 3 3 15 -9 -33 3 12 36 -18 -39 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 0 6 12 18 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 21 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 21 1 9 15 12 18 1 18 12 15 21 1 6 15 -12 -18 3 9 12 -15 -21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 3 4 5 6 8 9 10 11 12 4 5 6 7 8 9 10 11 13 14 5 6 7 8 9 10 12 6 7 8 9 11 12 13 14 7 8 10 11 12 13 14 8 11 13 14 12 10 11 12 0 0 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) ca ca ca ca ca ca nh cl ha ha ha ha hn hn %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 1.70000000E+00 1.55000000E+00 1.70000000E+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 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01