%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:37:38 %FLAG TITLE %FORMAT(20a4) iodobenzene %FLAG POINTERS %FORMAT(10I8) 12 3 5 7 10 8 21 9 0 0 53 1 7 8 9 3 3 2 3 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 I1 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) -2.04636429E+00 -2.43996597E+00 -1.75662972E+00 4.19112900E-01 -1.75662972E+00 -2.43996597E+00 -2.65316688E+00 2.45636604E+00 2.49463287E+00 2.61490005E+00 2.61490005E+00 2.49463287E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 53 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.26900000E+02 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 1 2 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 7 6 5 2 2 1 1 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) 4.78400000E+02 3.44300000E+02 2.52400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 2.09500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 5.85900000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.06769245E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 4.13503072E+06 1.99798154E+07 7.62451550E+04 4.22837227E+05 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.85198080E+03 6.32136305E+03 1.04660679E+02 3.82720671E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 3 24 2 6 27 2 12 30 2 15 33 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 12 1 9 18 3 12 15 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 33 2 0 3 24 2 3 0 21 2 3 6 27 2 6 3 24 2 9 6 27 2 9 12 30 2 12 15 33 2 15 0 21 2 15 12 30 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 12 1 6 9 18 3 9 12 15 1 12 9 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 12 30 1 0 3 6 27 1 3 0 15 33 1 21 0 3 6 1 6 9 12 30 1 9 6 3 24 1 9 12 15 33 1 12 9 6 27 1 21 0 15 12 1 15 0 3 24 1 18 9 6 27 1 18 9 12 30 1 21 0 15 33 1 21 0 3 24 1 24 3 6 27 1 30 12 15 33 1 21 0 -15 -3 2 0 6 -3 -24 2 3 9 -6 -27 2 9 15 -12 -30 2 0 12 -15 -33 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 3 -6 9 1 3 0 15 12 1 3 6 -9 12 1 3 6 9 18 1 15 0 3 6 1 6 9 -12 15 1 15 12 9 18 1 6 12 -9 -18 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 3 4 5 6 7 8 9 10 12 4 5 6 7 8 9 10 11 5 6 7 9 10 11 12 6 7 8 10 11 12 7 8 9 11 12 10 11 9 12 10 0 12 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca i ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 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 1.70000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0