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
IBZ      IBZ '2-IODOBENZYLTHIO GROUP              ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBZ
#
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
 IBZ           I      I    I         0.000      0.000    0.000    0.000
 IBZ           C2     C    CR6       0.000     -1.725   -0.348   -1.131
 IBZ           C3     C    CR16      0.000     -2.954    0.018   -0.581
 IBZ           H3     H    H         0.000     -2.995    0.464    0.406
 IBZ           C4     C    CR16      0.000     -4.130   -0.191   -1.301
 IBZ           H4     H    H         0.000     -5.084    0.093   -0.874
 IBZ           C5     C    CR16      0.000     -4.078   -0.764   -2.570
 IBZ           H5     H    H         0.000     -4.991   -0.926   -3.129
 IBZ           C6     C    CR16      0.000     -2.850   -1.130   -3.121
 IBZ           H6     H    H         0.000     -2.809   -1.576   -4.107
 IBZ           C1     C    CR6       0.000     -1.674   -0.921   -2.401
 IBZ           C      C    CH2       0.000     -0.387   -1.335   -3.040
 IBZ           H1     H    H         0.000     -0.591   -2.193   -3.684
 IBZ           H2     H    H         0.000      0.302   -1.633   -2.247
 IBZ           S      S    SH1       0.000      0.359   -0.001   -4.023
 IBZ           HS1    H    H         0.000     -0.610    0.061   -4.932
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
 IBZ      I      n/a    C2     START
 IBZ      C2     I      C3     .
 IBZ      C3     C2     C4     .
 IBZ      H3     C3     .      .
 IBZ      C4     C3     C5     .
 IBZ      H4     C4     .      .
 IBZ      C5     C4     C6     .
 IBZ      H5     C5     .      .
 IBZ      C6     C5     C1     .
 IBZ      H6     C6     .      .
 IBZ      C1     C6     C      .
 IBZ      C      C1     S      .
 IBZ      H1     C      .      .
 IBZ      H2     C      .      .
 IBZ      S      C      HS1    .
 IBZ      HS1    S      .      END
 IBZ      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
 IBZ      S      C         single      1.810    0.020
 IBZ      C      C1        single      1.511    0.020
 IBZ      H1     C         single      1.092    0.020
 IBZ      H2     C         single      1.092    0.020
 IBZ      C1     C2        double      1.487    0.020
 IBZ      C1     C6        single      1.390    0.020
 IBZ      C3     C2        single      1.390    0.020
 IBZ      C2     I         single      2.090    0.020
 IBZ      C4     C3        double      1.390    0.020
 IBZ      H3     C3        single      1.083    0.020
 IBZ      C5     C4        single      1.390    0.020
 IBZ      H4     C4        single      1.083    0.020
 IBZ      C6     C5        double      1.390    0.020
 IBZ      H5     C5        single      1.083    0.020
 IBZ      H6     C6        single      1.083    0.020
 IBZ      HS1    S         single      1.330    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
 IBZ      I      C2     C3      120.000    3.000
 IBZ      I      C2     C1      120.000    3.000
 IBZ      C3     C2     C1      120.000    3.000
 IBZ      C2     C3     H3      120.000    3.000
 IBZ      C2     C3     C4      120.000    3.000
 IBZ      H3     C3     C4      120.000    3.000
 IBZ      C3     C4     H4      120.000    3.000
 IBZ      C3     C4     C5      120.000    3.000
 IBZ      H4     C4     C5      120.000    3.000
 IBZ      C4     C5     H5      120.000    3.000
 IBZ      C4     C5     C6      120.000    3.000
 IBZ      H5     C5     C6      120.000    3.000
 IBZ      C5     C6     H6      120.000    3.000
 IBZ      C5     C6     C1      120.000    3.000
 IBZ      H6     C6     C1      120.000    3.000
 IBZ      C6     C1     C       120.000    3.000
 IBZ      C6     C1     C2      120.000    3.000
 IBZ      C      C1     C2      120.000    3.000
 IBZ      C1     C      H1      109.470    3.000
 IBZ      C1     C      H2      109.470    3.000
 IBZ      C1     C      S       109.500    3.000
 IBZ      H1     C      H2      107.900    3.000
 IBZ      H1     C      S       109.470    3.000
 IBZ      H2     C      S       109.470    3.000
 IBZ      C      S      HS1      96.000    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
 IBZ      CONST_1  I      C2     C3     C4       180.000    0.000   0
 IBZ      CONST_2  C2     C3     C4     C5         0.000    0.000   0
 IBZ      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 IBZ      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 IBZ      CONST_5  C5     C6     C1     C        180.000    0.000   0
 IBZ      CONST_6  C6     C1     C2     I        180.000    0.000   0
 IBZ      var_1    C6     C1     C      S         89.980   20.000   2
 IBZ      var_2    C1     C      S      HS1      -65.067   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
 IBZ      plan-1    C1        0.020
 IBZ      plan-1    C         0.020
 IBZ      plan-1    C2        0.020
 IBZ      plan-1    C6        0.020
 IBZ      plan-1    C3        0.020
 IBZ      plan-1    C4        0.020
 IBZ      plan-1    C5        0.020
 IBZ      plan-1    I         0.020
 IBZ      plan-1    H3        0.020
 IBZ      plan-1    H4        0.020
 IBZ      plan-1    H5        0.020
 IBZ      plan-1    H6        0.020
# ------------------------------------------------------
