%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:51:14 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 4 11 8 23 10 15 27 0 0 83 1 8 10 27 4 8 8 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 O2 O3 Cl1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 2.39258799E+00 2.39258799E+00 2.39258799E+00 1.20267180E-01 9.51204060E+00 -8.01234531E+00 -8.01234531E+00 -8.01234531E+00 -2.62947789E+00 7.68981060E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 1.46325069E+00 1.46325069E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 8 7 15 8 7 6 2 2 1 1 2 1 1 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.35900000E+02 3.03100000E+02 2.79000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.78600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 6.78000000E+01 5.78000000E+01 4.64000000E+01 5.08000000E+01 7.17000000E+01 4.07000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.89228679E+00 1.92562259E+00 1.92108473E+00 1.89926811E+00 1.92405179E+00 1.84882807E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 3.83333333E-01 1.55555556E-01 2.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 1.83982239E+06 1.11729277E+06 3.24095688E+06 6.78771368E+04 3.63097246E+04 1.22102013E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.11939599E+03 9.73951183E+02 1.85348706E+03 1.06076943E+02 8.66220817E+01 1.77491593E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 3 39 2 3 42 2 6 45 2 6 48 2 6 51 2 9 54 2 9 57 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 3 18 1 6 21 1 9 12 3 9 24 4 12 15 1 12 18 1 12 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 9 54 4 12 9 57 4 15 0 27 5 15 0 30 5 15 0 33 5 18 3 36 5 18 3 39 5 18 3 42 5 21 6 45 5 21 6 48 5 21 6 51 5 24 9 54 7 24 9 57 7 27 0 30 8 27 0 33 8 30 0 33 8 36 3 39 8 36 3 42 8 39 3 42 8 45 6 48 8 45 6 51 8 48 6 51 8 54 9 57 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 3 18 12 1 6 21 12 1 9 12 15 2 9 12 18 2 9 12 21 2 12 9 24 3 15 12 18 6 15 12 21 6 18 12 21 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 27 0 15 12 6 30 0 15 12 6 33 0 15 12 6 12 18 3 36 6 12 18 3 39 6 12 18 3 42 6 12 21 6 45 6 12 21 6 48 6 12 21 6 51 6 15 12 9 54 8 15 12 9 57 8 18 12 9 54 8 18 12 9 57 8 21 12 9 54 8 21 12 9 57 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 -12 9 2 0 15 12 18 3 0 15 -12 18 4 0 15 -12 18 5 0 15 12 21 3 0 15 -12 21 4 0 15 -12 21 5 3 18 12 9 1 3 18 -12 9 2 3 18 12 15 3 3 18 -12 15 4 3 18 -12 15 5 3 18 12 21 3 3 18 -12 21 4 3 18 -12 21 5 6 21 12 9 1 6 21 -12 9 2 6 21 12 15 3 6 21 -12 15 4 6 21 -12 15 5 6 21 12 18 3 6 21 -12 18 4 6 21 -12 18 5 15 12 9 24 7 18 12 9 24 7 21 12 9 24 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 7 8 10 11 12 4 5 6 7 8 13 14 15 4 5 6 7 8 16 17 18 5 6 7 8 9 19 20 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 8 9 10 11 12 19 20 8 9 13 14 15 19 20 9 16 17 18 19 20 19 20 11 12 12 0 14 15 15 0 17 18 18 0 20 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 c3 os os os cl h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA 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 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 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 1.50000000E+00 1.50000000E+00 1.50000000E+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 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 8.50000000E-01 8.50000000E-01 8.50000000E-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 8.50000000E-01 8.50000000E-01