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
DIU      DIU '2-HYDROXY-3,5-DIIODO-BENZOIC ACID   ' non-polymer        15  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIU
#
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
 DIU           I2     I    I         0.000      0.000    0.000    0.000
 DIU           C5     C    CR6       0.000     -2.021    0.551   -0.003
 DIU           C6     C    CR16      0.000     -2.369    1.886   -0.005
 DIU           H6     H    H         0.000     -1.599    2.647   -0.005
 DIU           C1     C    CR6       0.000     -3.717    2.254   -0.007
 DIU           C      C    C         0.000     -4.095    3.680   -0.009
 DIU           O2     O    OC       -0.500     -3.209    4.563   -0.010
 DIU           O1     O    OC       -0.500     -5.303    4.006   -0.012
 DIU           C4     C    CR16      0.000     -3.003   -0.427   -0.002
 DIU           H4     H    H         0.000     -2.721   -1.473    0.002
 DIU           C3     C    CR6       0.000     -4.339   -0.076   -0.004
 DIU           I1     I    I         0.000     -5.812   -1.566   -0.003
 DIU           C2     C    CR6       0.000     -4.707    1.262   -0.001
 DIU           O3     O    OH1       0.000     -6.018    1.608   -0.003
 DIU           H3     H    H         0.000     -6.331    1.687    0.908
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
 DIU      I2     n/a    C5     START
 DIU      C5     I2     C4     .
 DIU      C6     C5     C1     .
 DIU      H6     C6     .      .
 DIU      C1     C6     C      .
 DIU      C      C1     O1     .
 DIU      O2     C      .      .
 DIU      O1     C      .      .
 DIU      C4     C5     C3     .
 DIU      H4     C4     .      .
 DIU      C3     C4     C2     .
 DIU      I1     C3     .      .
 DIU      C2     C3     O3     .
 DIU      O3     C2     H3     .
 DIU      H3     O3     .      END
 DIU      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
 DIU      O1     C         deloc       1.250    0.020
 DIU      O2     C         deloc       1.250    0.020
 DIU      C      C1        single      1.500    0.020
 DIU      O3     C2        single      1.362    0.020
 DIU      H3     O3        single      0.967    0.020
 DIU      C1     C2        double      1.487    0.020
 DIU      C1     C6        single      1.390    0.020
 DIU      C2     C3        single      1.487    0.020
 DIU      C3     C4        double      1.390    0.020
 DIU      I1     C3        single      2.090    0.020
 DIU      C4     C5        single      1.390    0.020
 DIU      H4     C4        single      1.083    0.020
 DIU      C6     C5        double      1.390    0.020
 DIU      C5     I2        single      2.090    0.020
 DIU      H6     C6        single      1.083    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
 DIU      I2     C5     C6      120.000    3.000
 DIU      I2     C5     C4      120.000    3.000
 DIU      C6     C5     C4      120.000    3.000
 DIU      C5     C6     H6      120.000    3.000
 DIU      C5     C6     C1      120.000    3.000
 DIU      H6     C6     C1      120.000    3.000
 DIU      C6     C1     C       120.000    3.000
 DIU      C6     C1     C2      120.000    3.000
 DIU      C      C1     C2      120.000    3.000
 DIU      C1     C      O2      120.000    3.000
 DIU      C1     C      O1      120.000    3.000
 DIU      O2     C      O1      123.000    3.000
 DIU      C5     C4     H4      120.000    3.000
 DIU      C5     C4     C3      120.000    3.000
 DIU      H4     C4     C3      120.000    3.000
 DIU      C4     C3     I1      120.000    3.000
 DIU      C4     C3     C2      120.000    3.000
 DIU      I1     C3     C2      120.000    3.000
 DIU      C3     C2     O3      120.000    3.000
 DIU      C3     C2     C1      120.000    3.000
 DIU      O3     C2     C1      120.000    3.000
 DIU      C2     O3     H3      109.470    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
 DIU      CONST_1  I2     C5     C6     C1       180.000    0.000   0
 DIU      CONST_2  C5     C6     C1     C        180.000    0.000   0
 DIU      CONST_3  C6     C1     C2     C3         0.000    0.000   0
 DIU      var_1    C6     C1     C      O1       179.978   20.000   1
 DIU      CONST_4  I2     C5     C4     C3       180.000    0.000   0
 DIU      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 DIU      CONST_6  C4     C3     C2     O3       180.000    0.000   0
 DIU      var_2    C3     C2     O3     H3        89.967   20.000   1
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
 DIU      plan-1    C         0.020
 DIU      plan-1    O1        0.020
 DIU      plan-1    O2        0.020
 DIU      plan-1    C1        0.020
 DIU      plan-2    C1        0.020
 DIU      plan-2    C         0.020
 DIU      plan-2    C2        0.020
 DIU      plan-2    C6        0.020
 DIU      plan-2    C3        0.020
 DIU      plan-2    C4        0.020
 DIU      plan-2    C5        0.020
 DIU      plan-2    O3        0.020
 DIU      plan-2    I1        0.020
 DIU      plan-2    H4        0.020
 DIU      plan-2    I2        0.020
 DIU      plan-2    H6        0.020
# ------------------------------------------------------
