%VERSION VERSION_STAMP = V0001.000 DATE = 07/28/17 10:25:01 %FLAG TITLE %FORMAT(20a4) UNL %FLAG POINTERS %FORMAT(10I8) 8 4 2 5 2 6 6 6 0 0 25 1 5 6 6 4 4 4 4 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C01 C02 O03 O04 O05 O06 H03 H06 %FLAG CHARGE %FORMAT(5E16.8) 9.93297573E+00 9.93297573E+00 -9.84186423E+00 -8.45514720E+00 -8.45514720E+00 -9.84186423E+00 8.38225800E+00 8.38225800E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 8 8 8 8 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 3 2 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 4 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) UNL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.91700000E+02 4.00100000E+02 6.37700000E+02 3.71400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.54820000E+00 1.35130000E+00 1.21830000E+00 9.73000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72200000E+01 6.78900000E+01 4.98800000E+01 7.59200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10923131E+00 1.95599133E+00 1.85964912E+00 2.13104793E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+00 3.00000000E-01 1.90000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+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) 8.19971662E+05 7.01803794E+05 5.81803229E+05 5.74393458E+05 4.71003287E+05 3.79876399E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.14502845E+02 6.99746810E+02 5.55666448E+02 6.29300710E+02 5.64885984E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 18 4 15 21 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 3 3 12 3 3 15 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 18 3 3 15 21 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 3 15 2 3 0 6 2 3 0 9 1 6 0 9 4 12 3 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 15 21 1 3 0 6 18 1 9 0 6 18 3 9 0 -6 18 1 12 3 15 21 3 12 3 -15 21 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 3 12 2 6 0 3 15 2 9 0 3 12 2 9 0 3 15 2 6 0 -9 -3 4 0 12 -3 -15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 5 6 7 6 8 8 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 c oh o o oh ho ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 8.00000000E-01 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0