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
MBO      MBO 'MERCURIBENZOIC ACID                 ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBO
#
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
 MBO           OZ2    O    OC       -0.500      0.000    0.000    0.000
 MBO           CZ     C    C         0.000     -0.983    0.001    0.773
 MBO           OZ1    O    OC       -0.500     -0.805    0.001    2.012
 MBO           CE4    C    CR6       0.000     -2.354    0.001    0.224
 MBO           CE3    C    CR16      0.000     -3.455    0.000    1.084
 MBO           HE3    H    H         0.000     -3.305    0.000    2.157
 MBO           CE2    C    CR16      0.000     -4.732    0.000    0.565
 MBO           HE2    H    H         0.000     -5.586    0.000    1.231
 MBO           CE5    C    CR16      0.000     -2.558    0.004   -1.157
 MBO           HE5    H    H         0.000     -1.710    0.011   -1.830
 MBO           CE6    C    CR16      0.000     -3.841    0.000   -1.662
 MBO           HE6    H    H         0.000     -3.999   -0.003   -2.734
 MBO           CE1    C    CR6       0.000     -4.926    0.000   -0.805
 MBO           HG     HG   HG        0.000     -6.875    0.000   -1.585
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
 MBO      OZ2    n/a    CZ     START
 MBO      CZ     OZ2    CE4    .
 MBO      OZ1    CZ     .      .
 MBO      CE4    CZ     CE5    .
 MBO      CE3    CE4    CE2    .
 MBO      HE3    CE3    .      .
 MBO      CE2    CE3    HE2    .
 MBO      HE2    CE2    .      .
 MBO      CE5    CE4    CE6    .
 MBO      HE5    CE5    .      .
 MBO      CE6    CE5    CE1    .
 MBO      HE6    CE6    .      .
 MBO      CE1    CE6    HG     .
 MBO      HG     CE1    .      END
 MBO      CE1    CE2    .    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
 MBO      HG     CE1       single      2.295    0.020
 MBO      CE1    CE2       single      1.390    0.020
 MBO      CE1    CE6       double      1.390    0.020
 MBO      CE2    CE3       double      1.390    0.020
 MBO      HE2    CE2       single      1.083    0.020
 MBO      CE3    CE4       single      1.390    0.020
 MBO      HE3    CE3       single      1.083    0.020
 MBO      CE5    CE4       double      1.390    0.020
 MBO      CE4    CZ        single      1.500    0.020
 MBO      CE6    CE5       single      1.390    0.020
 MBO      HE5    CE5       single      1.083    0.020
 MBO      HE6    CE6       single      1.083    0.020
 MBO      OZ1    CZ        deloc       1.250    0.020
 MBO      CZ     OZ2       deloc       1.250    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
 MBO      OZ2    CZ     OZ1     123.000    3.000
 MBO      OZ2    CZ     CE4     120.000    3.000
 MBO      OZ1    CZ     CE4     120.000    3.000
 MBO      CZ     CE4    CE3     120.000    3.000
 MBO      CZ     CE4    CE5     120.000    3.000
 MBO      CE3    CE4    CE5     120.000    3.000
 MBO      CE4    CE3    HE3     120.000    3.000
 MBO      CE4    CE3    CE2     120.000    3.000
 MBO      HE3    CE3    CE2     120.000    3.000
 MBO      CE3    CE2    HE2     120.000    3.000
 MBO      CE3    CE2    CE1     120.000    3.000
 MBO      HE2    CE2    CE1     120.000    3.000
 MBO      CE4    CE5    HE5     120.000    3.000
 MBO      CE4    CE5    CE6     120.000    3.000
 MBO      HE5    CE5    CE6     120.000    3.000
 MBO      CE5    CE6    HE6     120.000    3.000
 MBO      CE5    CE6    CE1     120.000    3.000
 MBO      HE6    CE6    CE1     120.000    3.000
 MBO      CE6    CE1    HG      120.000    3.000
 MBO      CE6    CE1    CE2     120.000    3.000
 MBO      HG     CE1    CE2     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
 MBO      var_1    OZ2    CZ     CE4    CE5       -0.238   20.000   1
 MBO      CONST_1  CZ     CE4    CE3    CE2      180.000    0.000   0
 MBO      CONST_2  CE4    CE3    CE2    CE1        0.000    0.000   0
 MBO      CONST_3  CZ     CE4    CE5    CE6      180.000    0.000   0
 MBO      CONST_4  CE4    CE5    CE6    CE1        0.000    0.000   0
 MBO      CONST_5  CE5    CE6    CE1    HG       180.000    0.000   0
 MBO      CONST_6  CE6    CE1    CE2    CE3        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
 MBO      plan-1    CE1       0.020
 MBO      plan-1    HG        0.020
 MBO      plan-1    CE2       0.020
 MBO      plan-1    CE6       0.020
 MBO      plan-1    CE3       0.020
 MBO      plan-1    CE4       0.020
 MBO      plan-1    CE5       0.020
 MBO      plan-1    HE2       0.020
 MBO      plan-1    HE3       0.020
 MBO      plan-1    CZ        0.020
 MBO      plan-1    HE5       0.020
 MBO      plan-1    HE6       0.020
 MBO      plan-2    CZ        0.020
 MBO      plan-2    CE4       0.020
 MBO      plan-2    OZ1       0.020
 MBO      plan-2    OZ2       0.020
# ------------------------------------------------------
