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
IOL      IOL '4-IODOPHENOL                        ' non-polymer        13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOL
#
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
 IOL           I1     I    I         0.000      0.000    0.000    0.000
 IOL           C1     C    CR6       0.000     -1.800   -0.005    1.069
 IOL           C2     C    CR16      0.000     -1.782   -0.010    2.452
 IOL           H2     H    H         0.000     -0.837   -0.012    2.980
 IOL           C6     C    CR16      0.000     -3.005   -0.005    0.391
 IOL           H6     H    H         0.000     -3.017    0.002   -0.692
 IOL           C5     C    CR16      0.000     -4.195   -0.015    1.095
 IOL           H5     H    H         0.000     -5.139   -0.023    0.564
 IOL           C4     C    CR6       0.000     -4.179   -0.014    2.481
 IOL           O4     O    OH1       0.000     -5.347   -0.017    3.175
 IOL           HO4    H    H         0.000     -5.625    0.894    3.342
 IOL           C3     C    CR16      0.000     -2.969   -0.013    3.159
 IOL           H3     H    H         0.000     -2.955   -0.016    4.242
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
 IOL      I1     n/a    C1     START
 IOL      C1     I1     C6     .
 IOL      C2     C1     H2     .
 IOL      H2     C2     .      .
 IOL      C6     C1     C5     .
 IOL      H6     C6     .      .
 IOL      C5     C6     C4     .
 IOL      H5     C5     .      .
 IOL      C4     C5     C3     .
 IOL      O4     C4     HO4    .
 IOL      HO4    O4     .      .
 IOL      C3     C4     H3     .
 IOL      H3     C3     .      END
 IOL      C2     C3     .    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
 IOL      C2     C3        double      1.390    0.020
 IOL      C2     C1        single      1.390    0.020
 IOL      H2     C2        single      1.083    0.020
 IOL      C3     C4        single      1.390    0.020
 IOL      H3     C3        single      1.083    0.020
 IOL      O4     C4        single      1.362    0.020
 IOL      C4     C5        double      1.390    0.020
 IOL      HO4    O4        single      0.967    0.020
 IOL      C5     C6        single      1.390    0.020
 IOL      H5     C5        single      1.083    0.020
 IOL      C6     C1        double      1.390    0.020
 IOL      H6     C6        single      1.083    0.020
 IOL      C1     I1        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
 IOL      I1     C1     C2      120.000    3.000
 IOL      I1     C1     C6      120.000    3.000
 IOL      C2     C1     C6      120.000    3.000
 IOL      C1     C2     H2      120.000    3.000
 IOL      C1     C2     C3      120.000    3.000
 IOL      H2     C2     C3      120.000    3.000
 IOL      C1     C6     H6      120.000    3.000
 IOL      C1     C6     C5      120.000    3.000
 IOL      H6     C6     C5      120.000    3.000
 IOL      C6     C5     H5      120.000    3.000
 IOL      C6     C5     C4      120.000    3.000
 IOL      H5     C5     C4      120.000    3.000
 IOL      C5     C4     O4      120.000    3.000
 IOL      C5     C4     C3      120.000    3.000
 IOL      O4     C4     C3      120.000    3.000
 IOL      C4     O4     HO4     109.470    3.000
 IOL      C4     C3     H3      120.000    3.000
 IOL      C4     C3     C2      120.000    3.000
 IOL      H3     C3     C2      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
 IOL      CONST_1  I1     C1     C2     C3       180.000    0.000   0
 IOL      CONST_2  C1     C2     C3     C4         0.000    0.000   0
 IOL      CONST_3  I1     C1     C6     C5       180.000    0.000   0
 IOL      CONST_4  C1     C6     C5     C4         0.000    0.000   0
 IOL      CONST_5  C6     C5     C4     C3         0.000    0.000   0
 IOL      var_1    C5     C4     O4     HO4      -90.232   20.000   1
 IOL      CONST_6  C5     C4     C3     C2         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
 IOL      plan-1    C2        0.020
 IOL      plan-1    C3        0.020
 IOL      plan-1    C1        0.020
 IOL      plan-1    H2        0.020
 IOL      plan-1    C4        0.020
 IOL      plan-1    C5        0.020
 IOL      plan-1    C6        0.020
 IOL      plan-1    H3        0.020
 IOL      plan-1    O4        0.020
 IOL      plan-1    H5        0.020
 IOL      plan-1    H6        0.020
 IOL      plan-1    I1        0.020
# ------------------------------------------------------
