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
PMB      PMB 'PARA-MERCURY-BENZENESULFONIC ACID   ' non-polymer        16  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMB
#
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
 PMB           HG     HG   HG        0.000      0.000    0.000    0.000
 PMB           C4     C    CR6       0.000     -1.926    0.021    0.837
 PMB           C3     C    CR16      0.000     -3.036    0.028    0.014
 PMB           H3     H    H         0.000     -2.913    0.022   -1.062
 PMB           C2     C    CR16      0.000     -4.304    0.042    0.565
 PMB           H2     H    H         0.000     -5.174    0.047   -0.079
 PMB           C5     C    CR16      0.000     -2.082    0.030    2.210
 PMB           H5     H    H         0.000     -1.211    0.022    2.854
 PMB           C6     C    CR16      0.000     -3.349    0.048    2.761
 PMB           H6     H    H         0.000     -3.472    0.060    3.837
 PMB           C1     C    CR6       0.000     -4.460    0.049    1.938
 PMB           S1     S    ST        0.000     -6.076    0.067    2.641
 PMB           O1     O    OS        0.000     -6.929    0.595    1.635
 PMB           O2     O    OS        0.000     -5.923    0.596    3.950
 PMB           O3     O    OH1       0.000     -6.507   -1.380    2.829
 PMB           HO3    H    H         0.000     -7.364   -1.549    3.202
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
 PMB      HG     n/a    C4     START
 PMB      C4     HG     C5     .
 PMB      C3     C4     C2     .
 PMB      H3     C3     .      .
 PMB      C2     C3     H2     .
 PMB      H2     C2     .      .
 PMB      C5     C4     C6     .
 PMB      H5     C5     .      .
 PMB      C6     C5     C1     .
 PMB      H6     C6     .      .
 PMB      C1     C6     S1     .
 PMB      S1     C1     O3     .
 PMB      O1     S1     .      .
 PMB      O2     S1     .      .
 PMB      O3     S1     HO3    .
 PMB      HO3    O3     .      END
 PMB      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
 PMB      C1     C2        double      1.390    0.020
 PMB      C1     C6        single      1.390    0.020
 PMB      S1     C1        single      1.595    0.020
 PMB      C2     C3        single      1.390    0.020
 PMB      H2     C2        single      1.083    0.020
 PMB      C3     C4        double      1.390    0.020
 PMB      H3     C3        single      1.083    0.020
 PMB      C5     C4        single      1.390    0.020
 PMB      C4     HG        single      2.295    0.020
 PMB      C6     C5        double      1.390    0.020
 PMB      H5     C5        single      1.083    0.020
 PMB      H6     C6        single      1.083    0.020
 PMB      O1     S1        double      1.436    0.020
 PMB      O2     S1        double      1.436    0.020
 PMB      O3     S1        single      1.635    0.020
 PMB      HO3    O3        single      0.967    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
 PMB      HG     C4     C3      120.000    3.000
 PMB      HG     C4     C5      120.000    3.000
 PMB      C3     C4     C5      120.000    3.000
 PMB      C4     C3     H3      120.000    3.000
 PMB      C4     C3     C2      120.000    3.000
 PMB      H3     C3     C2      120.000    3.000
 PMB      C3     C2     H2      120.000    3.000
 PMB      C3     C2     C1      120.000    3.000
 PMB      H2     C2     C1      120.000    3.000
 PMB      C4     C5     H5      120.000    3.000
 PMB      C4     C5     C6      120.000    3.000
 PMB      H5     C5     C6      120.000    3.000
 PMB      C5     C6     H6      120.000    3.000
 PMB      C5     C6     C1      120.000    3.000
 PMB      H6     C6     C1      120.000    3.000
 PMB      C6     C1     S1      120.000    3.000
 PMB      C6     C1     C2      120.000    3.000
 PMB      S1     C1     C2      120.000    3.000
 PMB      C1     S1     O1      109.500    3.000
 PMB      C1     S1     O2      109.500    3.000
 PMB      C1     S1     O3      109.500    3.000
 PMB      O1     S1     O2      109.500    3.000
 PMB      O1     S1     O3      109.500    3.000
 PMB      O2     S1     O3      109.500    3.000
 PMB      S1     O3     HO3     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
 PMB      CONST_1  HG     C4     C3     C2       180.000    0.000   0
 PMB      CONST_2  C4     C3     C2     C1         0.000    0.000   0
 PMB      CONST_3  HG     C4     C5     C6       180.000    0.000   0
 PMB      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 PMB      CONST_5  C5     C6     C1     S1       180.000    0.000   0
 PMB      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 PMB      var_1    C6     C1     S1     O3       -90.203   20.000   1
 PMB      var_2    C1     S1     O3     HO3     -180.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PMB      chir_01  S1     C1     O1     O2        positiv
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
 PMB      plan-1    C1        0.020
 PMB      plan-1    C2        0.020
 PMB      plan-1    C6        0.020
 PMB      plan-1    S1        0.020
 PMB      plan-1    C3        0.020
 PMB      plan-1    C4        0.020
 PMB      plan-1    C5        0.020
 PMB      plan-1    H2        0.020
 PMB      plan-1    H3        0.020
 PMB      plan-1    HG        0.020
 PMB      plan-1    H5        0.020
 PMB      plan-1    H6        0.020
# ------------------------------------------------------
