%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:07 %FLAG TITLE %FORMAT(20a4) iodomethane %FLAG POINTERS %FORMAT(10I8) 5 3 3 1 6 0 0 0 0 0 11 1 1 0 0 2 2 0 3 0 0 0 0 0 0 0 0 0 5 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 I1 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) 6.57825030E-01 -4.43713005E+00 1.25916093E+00 1.25916093E+00 1.25916093E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 53 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.26900000E+02 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.19100000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 2.16200000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.86200000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.83242197E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 4.66378129E+06 1.99798154E+07 6.78771368E+04 3.39668713E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 2.08879546E+03 6.32136305E+03 1.06076943E+02 3.46956624E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 6 2 0 9 2 0 12 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 6 1 3 0 9 1 3 0 12 1 6 0 9 2 6 0 12 2 9 0 12 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 3 4 5 4 5 5 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 i h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0