%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:59:01 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 14 4 8 6 20 7 36 10 0 0 76 1 6 7 10 4 7 10 4 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 1.02646216E+01 -3.43125909E+00 -3.43125909E+00 -1.47418407E+00 -1.47418407E+00 -9.51568506E+00 1.35938358E+00 1.35938358E+00 1.35938358E+00 1.35938358E+00 9.05648310E-01 9.05648310E-01 9.05648310E-01 9.05648310E-01 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 3 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 11 10 9 4 3 2 3 2 3 2 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) 3.28300000E+02 6.48000000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 4.72000000E+01 6.28000000E+01 6.80000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 2.02545547E+00 2.14867576E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 0.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 18 4 3 21 4 6 24 4 6 27 4 9 30 4 9 33 4 12 36 4 12 39 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 15 2 3 9 3 6 12 3 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 0 3 21 2 0 6 24 2 0 6 27 2 3 9 30 6 3 9 33 6 6 12 36 6 6 12 39 6 9 3 18 6 9 3 21 6 9 12 36 6 9 12 39 6 12 6 24 6 12 6 27 6 12 9 30 6 12 9 33 6 18 3 21 7 24 6 27 7 30 9 33 7 36 12 39 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 3 3 0 15 4 3 9 12 5 6 0 15 4 6 12 9 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 30 1 0 3 9 33 1 0 6 12 36 1 0 6 12 39 1 3 0 6 24 2 3 0 6 27 2 3 9 12 36 6 3 9 12 39 6 6 0 3 18 2 6 0 3 21 2 6 12 9 30 6 6 12 9 33 6 9 12 6 24 6 9 12 6 27 6 12 9 3 18 6 12 9 3 21 6 15 0 3 18 7 15 0 -3 18 8 15 0 3 21 7 15 0 -3 21 8 15 0 6 24 7 15 0 -6 24 8 15 0 6 27 7 15 0 -6 27 8 18 3 9 30 9 18 3 9 33 9 21 3 9 30 9 21 3 9 33 9 24 6 12 36 9 24 6 12 39 9 27 6 12 36 9 27 6 12 39 9 30 9 12 36 9 30 9 12 39 9 33 9 12 36 9 33 9 12 39 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -9 12 1 0 6 -12 9 1 3 0 -6 12 2 3 9 -12 6 3 3 9 -12 6 4 3 9 -12 6 5 6 0 -3 9 2 15 0 3 9 2 15 0 6 12 2 15 0 -6 -3 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 14 5 6 7 8 9 10 11 12 13 14 6 7 8 9 10 11 12 13 14 7 8 9 10 8 11 12 11 12 10 13 14 13 14 12 13 14 13 14 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) c c3 c3 c3 c3 o hc hc hc hc hc hc hc hc %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 1.50000000E+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 %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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01