global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PIH      PIH 'IODOPHENYL                          ' non-polymer        12   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIH
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PIH           I6     I    I         0.000      0.000    0.000    0.000
 PIH           C6     C    CR6       0.000     -1.672    0.000    1.261
 PIH           C1     C    CR16      0.000     -1.504    0.000    2.633
 PIH           H1     H    H         0.000     -0.507    0.000    3.056
 PIH           C5     C    CR16      0.000     -2.945    0.004    0.722
 PIH           H5     H    H         0.000     -3.078    0.012   -0.353
 PIH           C4     C    CR16      0.000     -4.048   -0.002    1.554
 PIH           H4     H    H         0.000     -5.046   -0.007    1.131
 PIH           C3     C    CR16      0.000     -3.879   -0.001    2.926
 PIH           H3     H    H         0.000     -4.744   -0.001    3.578
 PIH           C2     C    CR16      0.000     -2.607    0.000    3.465
 PIH           H2     H    H         0.000     -2.475    0.001    4.540
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 PIH      I6     n/a    C6     START
 PIH      C6     I6     C5     .
 PIH      C1     C6     H1     .
 PIH      H1     C1     .      .
 PIH      C5     C6     C4     .
 PIH      H5     C5     .      .
 PIH      C4     C5     C3     .
 PIH      H4     C4     .      .
 PIH      C3     C4     C2     .
 PIH      H3     C3     .      .
 PIH      C2     C3     H2     .
 PIH      H2     C2     .      END
 PIH      C1     C2     .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 PIH      C1     C2        double      1.390    0.020
 PIH      C1     C6        single      1.390    0.020
 PIH      H1     C1        single      1.083    0.020
 PIH      C2     C3        single      1.390    0.020
 PIH      H2     C2        single      1.083    0.020
 PIH      C3     C4        double      1.390    0.020
 PIH      H3     C3        single      1.083    0.020
 PIH      C4     C5        single      1.390    0.020
 PIH      H4     C4        single      1.083    0.020
 PIH      C5     C6        double      1.390    0.020
 PIH      H5     C5        single      1.083    0.020
 PIH      C6     I6        single      2.090    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PIH      I6     C6     C1      120.000    3.000
 PIH      I6     C6     C5      120.000    3.000
 PIH      C1     C6     C5      120.000    3.000
 PIH      C6     C1     H1      120.000    3.000
 PIH      C6     C1     C2      120.000    3.000
 PIH      H1     C1     C2      120.000    3.000
 PIH      C6     C5     H5      120.000    3.000
 PIH      C6     C5     C4      120.000    3.000
 PIH      H5     C5     C4      120.000    3.000
 PIH      C5     C4     H4      120.000    3.000
 PIH      C5     C4     C3      120.000    3.000
 PIH      H4     C4     C3      120.000    3.000
 PIH      C4     C3     H3      120.000    3.000
 PIH      C4     C3     C2      120.000    3.000
 PIH      H3     C3     C2      120.000    3.000
 PIH      C3     C2     H2      120.000    3.000
 PIH      C3     C2     C1      120.000    3.000
 PIH      H2     C2     C1      120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PIH      CONST_1  I6     C6     C1     C2       180.000    0.000   0
 PIH      CONST_2  C6     C1     C2     C3         0.000    0.000   0
 PIH      CONST_3  I6     C6     C5     C4       180.000    0.000   0
 PIH      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 PIH      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 PIH      CONST_6  C4     C3     C2     C1         0.000    0.000   0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PIH      plan-1    C1        0.020
 PIH      plan-1    C2        0.020
 PIH      plan-1    C6        0.020
 PIH      plan-1    H1        0.020
 PIH      plan-1    C3        0.020
 PIH      plan-1    C4        0.020
 PIH      plan-1    C5        0.020
 PIH      plan-1    H2        0.020
 PIH      plan-1    H3        0.020
 PIH      plan-1    H4        0.020
 PIH      plan-1    H5        0.020
 PIH      plan-1    I6        0.020
# ------------------------------------------------------
