%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:13 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 5 12 5 26 5 37 7 0 0 89 1 5 5 7 5 8 8 5 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.60720686E+00 -1.60720686E+00 -1.78031871E+00 2.39987691E+00 -1.16804943E+00 -1.09698246E+01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 6.12269280E-01 8.54625870E-01 8.54625870E-01 6.17735970E-01 6.17735970E-01 8.83781550E-01 7.23789756E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+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 2 3 3 3 3 3 3 3 3 4 4 3 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 15 8 12 5 3 2 1 3 2 1 4 3 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) 3.03100000E+02 3.37300000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.77000000E+01 4.64000000E+01 4.71000000E+01 5.10000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.90991462E+00 1.92108473E+00 1.88774893E+00 1.91776860E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 1.55555556E-01 1.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 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 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 6.78771368E+04 4.66922514E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 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 1.06076943E+02 1.03606917E+02 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 4 9 45 4 12 48 2 15 51 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 12 1 6 9 1 6 12 1 9 15 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 48 2 3 12 48 2 6 9 42 4 6 9 45 4 6 12 48 2 9 6 36 2 9 6 39 2 9 15 51 5 12 0 18 2 12 0 21 2 12 0 24 2 12 3 27 2 12 3 30 2 12 3 33 2 12 6 36 2 12 6 39 2 15 9 42 6 15 9 45 6 18 0 21 7 18 0 24 7 21 0 24 7 27 3 30 7 27 3 33 7 30 3 33 7 36 6 39 7 42 9 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 3 1 0 12 6 1 3 12 6 1 6 9 15 3 9 6 12 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 27 1 0 12 3 30 1 0 12 3 33 1 0 12 6 36 1 0 12 6 39 1 18 0 12 3 1 21 0 12 3 1 24 0 12 3 1 3 12 6 36 1 3 12 6 39 1 6 9 15 51 5 6 9 -15 51 1 18 0 12 6 1 21 0 12 6 1 24 0 12 6 1 6 12 3 27 1 6 12 3 30 1 6 12 3 33 1 9 6 12 48 1 12 6 9 42 6 12 6 9 45 6 15 9 6 36 5 15 9 6 39 5 18 0 12 48 7 21 0 12 48 7 24 0 12 48 7 27 3 12 48 7 30 3 12 48 7 33 3 12 48 7 36 6 9 42 6 36 6 9 45 6 36 6 12 48 7 39 6 9 42 6 39 6 9 45 6 39 6 12 48 7 42 9 15 51 8 45 9 15 51 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 6 9 2 0 12 -6 9 3 0 12 -6 9 4 3 12 6 9 2 3 12 -6 9 3 3 12 -6 9 4 12 6 9 15 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 7 8 9 10 11 12 13 14 17 3 4 5 7 8 9 10 11 12 13 14 17 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5 6 13 14 15 16 17 18 6 7 8 9 10 11 12 13 14 15 16 17 13 14 15 16 18 8 9 17 9 17 17 11 12 17 12 17 17 14 15 16 17 15 16 17 16 18 18 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 oh hc hc hc hc hc hc hc hc h1 h1 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 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 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