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
IOB      IOB '3-IODO-BENZYL ALCOHOL               ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOB
#
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
 IOB           I      I    I         0.000      0.000    0.000    0.000
 IOB           CE1    C    CR6       0.000     -2.021    0.034    0.548
 IOB           CZ     C    CR16      0.000     -2.999   -0.172   -0.408
 IOB           HZ     H    H         0.000     -2.720   -0.351   -1.439
 IOB           CE2    C    CR16      0.000     -4.333   -0.149   -0.047
 IOB           HE2    H    H         0.000     -5.099   -0.309   -0.796
 IOB           CD2    C    CR16      0.000     -4.689    0.079    1.268
 IOB           HD2    H    H         0.000     -5.735    0.097    1.551
 IOB           CD1    C    CR16      0.000     -2.378    0.268    1.862
 IOB           HD1    H    H         0.000     -1.612    0.438    2.609
 IOB           CG     C    CR6       0.000     -3.712    0.285    2.223
 IOB           CB     C    CH2       0.000     -4.101    0.535    3.658
 IOB           HB2    H    H         0.000     -5.071    1.034    3.690
 IOB           HB1    H    H         0.000     -3.350    1.170    4.133
 IOB           O      O    OH1       0.000     -4.182   -0.711    4.353
 IOB           H      H    H         0.000     -4.430   -0.550    5.273
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
 IOB      I      n/a    CE1    START
 IOB      CE1    I      CD1    .
 IOB      CZ     CE1    CE2    .
 IOB      HZ     CZ     .      .
 IOB      CE2    CZ     CD2    .
 IOB      HE2    CE2    .      .
 IOB      CD2    CE2    HD2    .
 IOB      HD2    CD2    .      .
 IOB      CD1    CE1    CG     .
 IOB      HD1    CD1    .      .
 IOB      CG     CD1    CB     .
 IOB      CB     CG     O      .
 IOB      HB2    CB     .      .
 IOB      HB1    CB     .      .
 IOB      O      CB     H      .
 IOB      H      O      .      END
 IOB      CG     CD2    .    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
 IOB      CG     CD2       double      1.390    0.020
 IOB      CG     CD1       single      1.390    0.020
 IOB      CB     CG        single      1.511    0.020
 IOB      CD2    CE2       single      1.390    0.020
 IOB      HD2    CD2       single      1.083    0.020
 IOB      CD1    CE1       double      1.390    0.020
 IOB      HD1    CD1       single      1.083    0.020
 IOB      CE2    CZ        double      1.390    0.020
 IOB      HE2    CE2       single      1.083    0.020
 IOB      CZ     CE1       single      1.390    0.020
 IOB      CE1    I         single      2.090    0.020
 IOB      HZ     CZ        single      1.083    0.020
 IOB      O      CB        single      1.432    0.020
 IOB      H      O         single      0.967    0.020
 IOB      HB2    CB        single      1.092    0.020
 IOB      HB1    CB        single      1.092    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
 IOB      I      CE1    CZ      120.000    3.000
 IOB      I      CE1    CD1     120.000    3.000
 IOB      CZ     CE1    CD1     120.000    3.000
 IOB      CE1    CZ     HZ      120.000    3.000
 IOB      CE1    CZ     CE2     120.000    3.000
 IOB      HZ     CZ     CE2     120.000    3.000
 IOB      CZ     CE2    HE2     120.000    3.000
 IOB      CZ     CE2    CD2     120.000    3.000
 IOB      HE2    CE2    CD2     120.000    3.000
 IOB      CE2    CD2    HD2     120.000    3.000
 IOB      CE2    CD2    CG      120.000    3.000
 IOB      HD2    CD2    CG      120.000    3.000
 IOB      CE1    CD1    HD1     120.000    3.000
 IOB      CE1    CD1    CG      120.000    3.000
 IOB      HD1    CD1    CG      120.000    3.000
 IOB      CD1    CG     CB      120.000    3.000
 IOB      CD1    CG     CD2     120.000    3.000
 IOB      CB     CG     CD2     120.000    3.000
 IOB      CG     CB     HB2     109.470    3.000
 IOB      CG     CB     HB1     109.470    3.000
 IOB      CG     CB     O       109.500    3.000
 IOB      HB2    CB     HB1     107.900    3.000
 IOB      HB2    CB     O       109.470    3.000
 IOB      HB1    CB     O       109.470    3.000
 IOB      CB     O      H       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
 IOB      CONST_1  I      CE1    CZ     CE2      180.000    0.000   0
 IOB      CONST_2  CE1    CZ     CE2    CD2        0.000    0.000   0
 IOB      CONST_3  CZ     CE2    CD2    CG         0.000    0.000   0
 IOB      CONST_4  I      CE1    CD1    CG       180.000    0.000   0
 IOB      CONST_5  CE1    CD1    CG     CB       180.000    0.000   0
 IOB      CONST_6  CD1    CG     CD2    CE2        0.000    0.000   0
 IOB      var_1    CD1    CG     CB     O        -90.308   20.000   2
 IOB      var_2    CG     CB     O      H        179.946   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
 IOB      plan-1    CG        0.020
 IOB      plan-1    CD2       0.020
 IOB      plan-1    CD1       0.020
 IOB      plan-1    CB        0.020
 IOB      plan-1    CE2       0.020
 IOB      plan-1    CE1       0.020
 IOB      plan-1    CZ        0.020
 IOB      plan-1    HD2       0.020
 IOB      plan-1    HD1       0.020
 IOB      plan-1    HE2       0.020
 IOB      plan-1    I         0.020
 IOB      plan-1    HZ        0.020
# ------------------------------------------------------
