%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:27 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 4 14 6 29 8 47 10 0 0 109 1 6 8 10 4 5 7 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.66916268E+00 -1.97529732E+00 -1.97529732E+00 -1.34116128E+00 -1.56894003E+00 2.76067845E+00 -1.09916914E+01 5.95869210E-01 5.95869210E-01 5.95869210E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 7.65336600E-01 8.07247890E-01 8.07247890E-01 7.23971979E+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 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 14 13 10 16 12 9 4 3 2 2 1 1 2 1 1 3 2 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) 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.77000000E+01 4.71000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.88774893E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 2.50000000E-01 1.55555556E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+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 7.91544157E+05 5.81803229E+05 9.71708117E+04 6.82786631E+04 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 1.26919150E+02 1.25287818E+02 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 3 36 2 6 39 2 6 42 2 6 45 2 9 48 2 9 51 2 12 54 2 12 57 2 18 60 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 15 1 6 15 1 9 12 1 12 15 1 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 48 2 0 9 51 2 9 0 21 2 9 0 24 2 9 0 27 2 9 12 54 2 9 12 57 2 12 9 48 2 12 9 51 2 15 3 30 2 15 3 33 2 15 3 36 2 15 6 39 2 15 6 42 2 15 6 45 2 15 12 54 2 15 12 57 2 15 18 60 4 21 0 24 5 21 0 27 5 24 0 27 5 30 3 33 5 30 3 36 5 33 3 36 5 39 6 42 5 39 6 45 5 42 6 45 5 48 9 51 5 54 12 57 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 1 3 15 6 1 3 15 12 1 3 15 18 3 6 15 12 1 6 15 18 3 9 12 15 1 12 15 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 12 54 4 0 9 12 57 4 3 15 6 39 4 3 15 6 42 4 3 15 6 45 4 3 15 12 54 4 3 15 12 57 4 3 15 18 60 5 3 15 -18 60 4 6 15 3 30 4 6 15 3 33 4 6 15 3 36 4 6 15 12 54 4 6 15 12 57 4 6 15 18 60 5 6 15 -18 60 4 21 0 9 12 4 24 0 9 12 4 27 0 9 12 4 12 15 3 30 4 12 15 3 33 4 12 15 3 36 4 12 15 6 39 4 12 15 6 42 4 12 15 6 45 4 12 15 18 60 5 12 15 -18 60 4 15 12 9 48 4 15 12 9 51 4 18 15 3 30 5 18 15 3 33 5 18 15 3 36 5 18 15 6 39 5 18 15 6 42 5 18 15 6 45 5 18 15 12 54 5 18 15 12 57 5 21 0 9 48 7 21 0 9 51 7 24 0 9 48 7 24 0 9 51 7 27 0 9 48 7 27 0 9 51 7 48 9 12 54 7 48 9 12 57 7 51 9 12 54 7 51 9 12 57 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 15 1 0 9 -12 15 2 0 9 -12 15 3 3 15 12 9 1 3 15 -12 9 2 3 15 -12 9 3 6 15 12 9 1 6 15 -12 9 2 6 15 -12 9 3 9 12 15 18 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 8 9 10 17 18 19 20 3 4 5 6 7 11 12 13 14 15 16 19 20 21 4 5 6 7 11 12 13 14 15 16 19 20 21 5 6 7 8 9 10 17 18 19 20 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 11 12 13 14 15 16 17 18 19 20 21 11 12 13 14 15 16 19 20 21 9 10 17 18 10 17 18 17 18 12 13 13 0 15 16 16 0 18 19 20 19 20 20 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) c3 c3 c3 c3 c3 c3 oh hc hc hc hc hc hc hc hc hc hc hc hc hc ho %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 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 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 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 1.30000000E+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 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 8.50000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01