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
BPS      BPS '.                                   ' non-polymer        25  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BPS
#
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
 BPS           OX2    O    O         0.000      0.000    0.000    0.000
 BPS           SX1    S    S3        0.000     -0.787    1.150   -0.277
 BPS           OX1    O    OH1       0.000     -0.846    1.770    1.112
 BPS           HX1    H    H         0.000     -0.085    2.243    1.413
 BPS           CX3    C    CR6       0.000     -2.386    0.416   -0.353
 BPS           CX4    C    CR16      0.000     -3.414    1.064   -1.009
 BPS           HX4    H    H         0.000     -3.237    2.024   -1.477
 BPS           CX5    C    CR16      0.000     -4.670    0.488   -1.069
 BPS           HX5    H    H         0.000     -5.474    1.000   -1.584
 BPS           CX6    C    CR16      0.000     -4.905   -0.739   -0.474
 BPS           HX6    H    H         0.000     -5.890   -1.185   -0.526
 BPS           CX1    C    CR16      0.000     -3.885   -1.394    0.185
 BPS           H1     H    H         0.000     -4.070   -2.352    0.656
 BPS           CX2    C    CR6       0.000     -2.616   -0.822    0.244
 BPS           CX7    C    CR6       0.000     -1.515   -1.523    0.951
 BPS           CXC    C    CR16      0.000     -1.126   -2.799    0.548
 BPS           HX12   H    H         0.000     -1.627   -3.282   -0.282
 BPS           CXB    C    CR16      0.000     -0.102   -3.446    1.209
 BPS           HX11   H    H         0.000      0.202   -4.437    0.896
 BPS           CXA    C    CR16      0.000      0.538   -2.830    2.269
 BPS           HX10   H    H         0.000      1.342   -3.342    2.784
 BPS           CX9    C    CR16      0.000      0.156   -1.565    2.674
 BPS           HX9    H    H         0.000      0.657   -1.090    3.509
 BPS           CX8    C    CR16      0.000     -0.863   -0.905    2.016
 BPS           HX8    H    H         0.000     -1.155    0.091    2.327
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
 BPS      OX2    n/a    SX1    START
 BPS      SX1    OX2    CX3    .
 BPS      OX1    SX1    HX1    .
 BPS      HX1    OX1    .      .
 BPS      CX3    SX1    CX2    .
 BPS      CX4    CX3    CX5    .
 BPS      HX4    CX4    .      .
 BPS      CX5    CX4    CX6    .
 BPS      HX5    CX5    .      .
 BPS      CX6    CX5    CX1    .
 BPS      HX6    CX6    .      .
 BPS      CX1    CX6    H1     .
 BPS      H1     CX1    .      .
 BPS      CX2    CX3    CX7    .
 BPS      CX7    CX2    CXC    .
 BPS      CXC    CX7    CXB    .
 BPS      HX12   CXC    .      .
 BPS      CXB    CXC    CXA    .
 BPS      HX11   CXB    .      .
 BPS      CXA    CXB    CX9    .
 BPS      HX10   CXA    .      .
 BPS      CX9    CXA    CX8    .
 BPS      HX9    CX9    .      .
 BPS      CX8    CX9    HX8    .
 BPS      HX8    CX8    .      END
 BPS      CX1    CX2    .    ADD
 BPS      CX7    CX8    .    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
 BPS      CX1    CX2       double      1.390    0.020
 BPS      CX1    CX6       single      1.390    0.020
 BPS      H1     CX1       single      1.083    0.020
 BPS      CX2    CX3       single      1.487    0.020
 BPS      CX7    CX2       single      1.487    0.020
 BPS      CX4    CX3       double      1.390    0.020
 BPS      CX3    SX1       single      1.640    0.020
 BPS      CX5    CX4       single      1.390    0.020
 BPS      HX4    CX4       single      1.083    0.020
 BPS      CX6    CX5       double      1.390    0.020
 BPS      HX5    CX5       single      1.083    0.020
 BPS      HX6    CX6       single      1.083    0.020
 BPS      CX7    CX8       single      1.390    0.020
 BPS      CXC    CX7       double      1.390    0.020
 BPS      CX8    CX9       double      1.390    0.020
 BPS      HX8    CX8       single      1.083    0.020
 BPS      CX9    CXA       single      1.390    0.020
 BPS      HX9    CX9       single      1.083    0.020
 BPS      CXA    CXB       double      1.390    0.020
 BPS      HX10   CXA       single      1.083    0.020
 BPS      CXB    CXC       single      1.390    0.020
 BPS      HX11   CXB       single      1.083    0.020
 BPS      HX12   CXC       single      1.083    0.020
 BPS      OX1    SX1       single      1.679    0.020
 BPS      SX1    OX2       double      1.480    0.020
 BPS      HX1    OX1       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
 BPS      OX2    SX1    OX1     100.027    3.000
 BPS      OX2    SX1    CX3     100.032    3.000
 BPS      OX1    SX1    CX3     100.036    3.000
 BPS      SX1    OX1    HX1     120.000    3.000
 BPS      SX1    CX3    CX4     120.000    3.000
 BPS      SX1    CX3    CX2     120.000    3.000
 BPS      CX4    CX3    CX2     120.000    3.000
 BPS      CX3    CX4    HX4     120.000    3.000
 BPS      CX3    CX4    CX5     120.000    3.000
 BPS      HX4    CX4    CX5     120.000    3.000
 BPS      CX4    CX5    HX5     120.000    3.000
 BPS      CX4    CX5    CX6     120.000    3.000
 BPS      HX5    CX5    CX6     120.000    3.000
 BPS      CX5    CX6    HX6     120.000    3.000
 BPS      CX5    CX6    CX1     120.000    3.000
 BPS      HX6    CX6    CX1     120.000    3.000
 BPS      CX6    CX1    H1      120.000    3.000
 BPS      CX6    CX1    CX2     120.000    3.000
 BPS      H1     CX1    CX2     120.000    3.000
 BPS      CX3    CX2    CX7     120.000    3.000
 BPS      CX3    CX2    CX1     120.000    3.000
 BPS      CX7    CX2    CX1     120.000    3.000
 BPS      CX2    CX7    CXC     120.000    3.000
 BPS      CX2    CX7    CX8     120.000    3.000
 BPS      CXC    CX7    CX8     120.000    3.000
 BPS      CX7    CXC    HX12    120.000    3.000
 BPS      CX7    CXC    CXB     120.000    3.000
 BPS      HX12   CXC    CXB     120.000    3.000
 BPS      CXC    CXB    HX11    120.000    3.000
 BPS      CXC    CXB    CXA     120.000    3.000
 BPS      HX11   CXB    CXA     120.000    3.000
 BPS      CXB    CXA    HX10    120.000    3.000
 BPS      CXB    CXA    CX9     120.000    3.000
 BPS      HX10   CXA    CX9     120.000    3.000
 BPS      CXA    CX9    HX9     120.000    3.000
 BPS      CXA    CX9    CX8     120.000    3.000
 BPS      HX9    CX9    CX8     120.000    3.000
 BPS      CX9    CX8    HX8     120.000    3.000
 BPS      CX9    CX8    CX7     120.000    3.000
 BPS      HX8    CX8    CX7     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
 BPS      var_1    OX2    SX1    OX1    HX1       77.802   20.000   1
 BPS      var_2    OX2    SX1    CX3    CX2       20.423   20.000   1
 BPS      CONST_1  SX1    CX3    CX4    CX5      180.000    0.000   0
 BPS      CONST_2  CX3    CX4    CX5    CX6        0.000    0.000   0
 BPS      CONST_3  CX4    CX5    CX6    CX1        0.000    0.000   0
 BPS      CONST_4  CX5    CX6    CX1    CX2        0.000    0.000   0
 BPS      CONST_5  CX6    CX1    CX2    CX3        0.000    0.000   0
 BPS      CONST_6  SX1    CX3    CX2    CX7        0.000    0.000   0
 BPS      CONST_7  CX3    CX2    CX7    CXC      180.000    0.000   0
 BPS      CONST_8  CX2    CX7    CX8    CX9      180.000    0.000   0
 BPS      CONST_9  CX2    CX7    CXC    CXB      180.000    0.000   0
 BPS      CONST_10 CX7    CXC    CXB    CXA        0.000    0.000   0
 BPS      CONST_11 CXC    CXB    CXA    CX9        0.000    0.000   0
 BPS      CONST_12 CXB    CXA    CX9    CX8        0.000    0.000   0
 BPS      CONST_13 CXA    CX9    CX8    CX7        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
 BPS      chir_01  SX1    CX3    OX1    OX2       negativ
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
 BPS      plan-1    CX1       0.020
 BPS      plan-1    CX2       0.020
 BPS      plan-1    CX6       0.020
 BPS      plan-1    H1        0.020
 BPS      plan-1    CX3       0.020
 BPS      plan-1    CX4       0.020
 BPS      plan-1    CX5       0.020
 BPS      plan-1    CX7       0.020
 BPS      plan-1    SX1       0.020
 BPS      plan-1    HX4       0.020
 BPS      plan-1    HX5       0.020
 BPS      plan-1    HX6       0.020
 BPS      plan-2    CX7       0.020
 BPS      plan-2    CX2       0.020
 BPS      plan-2    CX8       0.020
 BPS      plan-2    CXC       0.020
 BPS      plan-2    CX9       0.020
 BPS      plan-2    CXA       0.020
 BPS      plan-2    CXB       0.020
 BPS      plan-2    HX8       0.020
 BPS      plan-2    HX9       0.020
 BPS      plan-2    HX10      0.020
 BPS      plan-2    HX11      0.020
 BPS      plan-2    HX12      0.020
# ------------------------------------------------------
