%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:28 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 6 12 7 27 7 42 10 0 0 99 1 7 7 10 6 9 12 6 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 1.15565827E+01 -1.65276261E+00 -2.25592074E+00 -1.39765041E+00 -1.39582818E+00 -1.43045055E+00 -9.98946486E+00 -1.11720921E+01 6.10447050E-01 6.10447050E-01 6.10447050E-01 1.43045055E+00 1.43045055E+00 7.07025240E-01 7.07025240E-01 1.01133765E+00 1.01133765E+00 7.67158830E-01 7.67158830E-01 8.07430113E+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 1.60000000E+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 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 11 11 11 4 3 4 3 2 3 2 3 2 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 4.66400000E+02 3.03100000E+02 3.37300000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.30600000E+00 1.53500000E+00 1.09200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 4.72000000E+01 5.12000000E+01 6.32000000E+01 4.64000000E+01 6.80000000E+01 6.98000000E+01 7.74000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 1.87396082E+00 1.93085858E+00 1.92073567E+00 2.14867576E+00 1.95826026E+00 2.14466150E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 2.30000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.90000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 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 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 7.01803794E+05 7.91544157E+05 4.71003287E+05 5.81803229E+05 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.82786631E+04 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %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 6.14502845E+02 6.93079947E+02 6.29300710E+02 6.99746810E+02 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.25287818E+02 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 24 5 3 27 5 3 30 5 6 33 5 6 36 5 9 39 5 9 42 5 12 45 5 12 48 5 15 51 5 15 54 5 21 57 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 18 2 0 21 3 3 9 4 6 12 4 9 15 4 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 0 6 36 2 0 21 57 3 3 9 39 5 3 9 42 5 6 12 45 5 6 12 48 5 9 3 24 5 9 3 27 5 9 3 30 5 9 15 51 5 9 15 54 5 12 6 33 5 12 6 36 5 12 15 51 5 12 15 54 5 15 9 39 5 15 9 42 5 15 12 45 5 15 12 48 5 24 3 27 9 24 3 30 9 27 3 30 9 33 6 36 9 39 9 42 9 45 12 48 9 51 15 54 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 4 6 0 18 6 6 0 21 7 6 12 15 4 9 15 12 4 18 0 21 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 45 1 0 6 12 48 1 3 9 15 51 5 3 9 15 54 5 6 0 21 57 6 6 12 15 51 5 6 12 15 54 5 9 15 12 45 5 9 15 12 48 5 12 15 9 39 5 12 15 9 42 5 15 9 3 24 5 15 9 3 27 5 15 9 3 30 5 15 12 6 33 5 15 12 6 36 5 18 0 6 33 8 18 0 -6 33 9 18 0 6 36 8 18 0 -6 36 9 18 0 21 57 10 18 0 -21 57 6 21 0 6 33 7 21 0 6 36 7 24 3 9 39 11 24 3 9 42 11 27 3 9 39 11 27 3 9 42 11 30 3 9 39 11 30 3 9 42 11 33 6 12 45 11 33 6 12 48 11 36 6 12 45 11 36 6 12 48 11 39 9 15 51 11 39 9 15 54 11 42 9 15 51 11 42 9 15 54 11 45 12 15 51 11 45 12 15 54 11 48 12 15 51 11 48 12 15 54 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 15 1 3 9 15 12 2 3 9 -15 12 3 3 9 -15 12 4 6 12 15 9 2 6 12 -15 9 3 6 12 -15 9 4 18 0 6 12 7 21 0 6 12 7 21 0 -18 -6 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 6 7 8 12 13 16 17 20 4 5 6 9 10 11 14 15 18 19 4 5 6 7 8 12 13 16 17 18 19 20 5 6 9 10 11 14 15 16 17 18 19 6 7 8 12 13 14 15 16 17 18 19 9 10 11 12 13 14 15 16 17 18 19 8 12 13 20 12 13 20 10 11 14 15 11 14 15 14 15 13 16 17 16 17 15 18 19 18 19 17 18 19 18 19 19 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) c c3 c3 c3 c3 c3 o oh 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 %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 1.70000000E+00 1.50000000E+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 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