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
MSB      MSB '1-METHYLOXY-4-SULFONE-BENZENE       ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSB
#
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
 MSB           OB2    O    OS        0.000      0.000    0.000    0.000
 MSB           S      S    ST        0.000      0.019   -0.125   -1.446
 MSB           HS1    H    H         0.000      0.327    0.987   -1.883
 MSB           OB1    O    OS        0.000      0.872   -1.078   -2.127
 MSB           CG     C    CR6       0.000     -1.621   -0.418   -1.970
 MSB           CD2    C    CR16      0.000     -1.861   -1.048   -3.191
 MSB           HD2    H    H         0.000     -1.030   -1.356   -3.813
 MSB           CE2    C    CR16      0.000     -3.170   -1.284   -3.610
 MSB           HE2    H    H         0.000     -3.356   -1.774   -4.557
 MSB           CZ     C    CR6       0.000     -4.240   -0.887   -2.807
 MSB           OH     O    O2        0.000     -5.518   -1.117   -3.217
 MSB           CH     C    CH3       0.000     -6.564   -0.687   -2.347
 MSB           HH3    H    H         0.000     -6.163   -0.059   -1.595
 MSB           HH2    H    H         0.000     -7.289   -0.152   -2.904
 MSB           HH1    H    H         0.000     -7.018   -1.532   -1.896
 MSB           CE1    C    CR16      0.000     -4.001   -0.256   -1.587
 MSB           HE1    H    H         0.000     -4.832    0.051   -0.965
 MSB           CD1    C    CR16      0.000     -2.692   -0.021   -1.168
 MSB           HD1    H    H         0.000     -2.506    0.469   -0.221
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
 MSB      OB2    n/a    S      START
 MSB      S      OB2    CG     .
 MSB      HS1    S      .      .
 MSB      OB1    S      .      .
 MSB      CG     S      CD2    .
 MSB      CD2    CG     CE2    .
 MSB      HD2    CD2    .      .
 MSB      CE2    CD2    CZ     .
 MSB      HE2    CE2    .      .
 MSB      CZ     CE2    CE1    .
 MSB      OH     CZ     CH     .
 MSB      CH     OH     HH1    .
 MSB      HH3    CH     .      .
 MSB      HH2    CH     .      .
 MSB      HH1    CH     .      .
 MSB      CE1    CZ     CD1    .
 MSB      HE1    CE1    .      .
 MSB      CD1    CE1    HD1    .
 MSB      HD1    CD1    .      END
 MSB      CG     CD1    .    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
 MSB      OB1    S         double      1.436    0.020
 MSB      S      OB2       double      1.436    0.020
 MSB      CG     S         single      1.595    0.020
 MSB      CG     CD1       double      1.390    0.020
 MSB      CD2    CG        single      1.390    0.020
 MSB      CD1    CE1       single      1.390    0.020
 MSB      HD1    CD1       single      1.083    0.020
 MSB      CE2    CD2       double      1.390    0.020
 MSB      HD2    CD2       single      1.083    0.020
 MSB      CE1    CZ        double      1.390    0.020
 MSB      HE1    CE1       single      1.083    0.020
 MSB      CZ     CE2       single      1.390    0.020
 MSB      HE2    CE2       single      1.083    0.020
 MSB      OH     CZ        single      1.370    0.020
 MSB      CH     OH        single      1.426    0.020
 MSB      HH1    CH        single      1.059    0.020
 MSB      HH2    CH        single      1.059    0.020
 MSB      HH3    CH        single      1.059    0.020
 MSB      HS1    S         single      1.234    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
 MSB      OB2    S      HS1     109.500    3.000
 MSB      OB2    S      OB1     109.500    3.000
 MSB      OB2    S      CG      109.500    3.000
 MSB      HS1    S      OB1     109.500    3.000
 MSB      HS1    S      CG      109.500    3.000
 MSB      OB1    S      CG      109.500    3.000
 MSB      S      CG     CD2     120.000    3.000
 MSB      S      CG     CD1     120.000    3.000
 MSB      CD2    CG     CD1     120.000    3.000
 MSB      CG     CD2    HD2     120.000    3.000
 MSB      CG     CD2    CE2     120.000    3.000
 MSB      HD2    CD2    CE2     120.000    3.000
 MSB      CD2    CE2    HE2     120.000    3.000
 MSB      CD2    CE2    CZ      120.000    3.000
 MSB      HE2    CE2    CZ      120.000    3.000
 MSB      CE2    CZ     OH      120.000    3.000
 MSB      CE2    CZ     CE1     120.000    3.000
 MSB      OH     CZ     CE1     120.000    3.000
 MSB      CZ     OH     CH      120.000    3.000
 MSB      OH     CH     HH3     109.470    3.000
 MSB      OH     CH     HH2     109.470    3.000
 MSB      OH     CH     HH1     109.470    3.000
 MSB      HH3    CH     HH2     109.470    3.000
 MSB      HH3    CH     HH1     109.470    3.000
 MSB      HH2    CH     HH1     109.470    3.000
 MSB      CZ     CE1    HE1     120.000    3.000
 MSB      CZ     CE1    CD1     120.000    3.000
 MSB      HE1    CE1    CD1     120.000    3.000
 MSB      CE1    CD1    HD1     120.000    3.000
 MSB      CE1    CD1    CG      120.000    3.000
 MSB      HD1    CD1    CG      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
 MSB      var_1    OB2    S      CG     CD2     -156.578   20.000   1
 MSB      CONST_1  S      CG     CD1    CE1      180.000    0.000   0
 MSB      CONST_2  S      CG     CD2    CE2      180.000    0.000   0
 MSB      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 MSB      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 MSB      var_2    CE2    CZ     OH     CH       179.922   20.000   1
 MSB      var_3    CZ     OH     CH     HH1     -107.868   20.000   1
 MSB      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 MSB      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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
 MSB      chir_01  S      OB1    OB2    CG        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
 MSB      plan-1    CG        0.020
 MSB      plan-1    S         0.020
 MSB      plan-1    CD1       0.020
 MSB      plan-1    CD2       0.020
 MSB      plan-1    CE1       0.020
 MSB      plan-1    CE2       0.020
 MSB      plan-1    CZ        0.020
 MSB      plan-1    HD1       0.020
 MSB      plan-1    HD2       0.020
 MSB      plan-1    HE1       0.020
 MSB      plan-1    HE2       0.020
 MSB      plan-1    OH        0.020
# ------------------------------------------------------
