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
OBP      OBP '.                                   ' non-polymer        26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OBP
#
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
 OBP           OX1    O    O         0.000      0.000    0.000    0.000
 OBP           SX1    S    S3        0.000     -0.734    1.114   -0.489
 OBP           OX2    O    OH1       0.000     -0.722    2.003    0.747
 OBP           HX2    H    H         0.000      0.071    2.483    0.934
 OBP           CX3    C    CR6       0.000     -2.372    0.470   -0.386
 OBP           CX4    C    CR16      0.000     -3.388    1.044   -1.123
 OBP           HX4    H    H         0.000     -3.178    1.891   -1.765
 OBP           CX5    C    CR16      0.000     -4.673    0.540   -1.043
 OBP           HX5    H    H         0.000     -5.469    0.996   -1.619
 OBP           CX6    C    CR16      0.000     -4.947   -0.544   -0.229
 OBP           HX6    H    H         0.000     -5.955   -0.934   -0.169
 OBP           CX1    C    CR16      0.000     -3.937   -1.130    0.507
 OBP           HX1    H    H         0.000     -4.153   -1.980    1.143
 OBP           CX2    C    CR6       0.000     -2.640   -0.626    0.430
 OBP           CX7    C    CR6       0.000     -1.551   -1.252    1.219
 OBP           CXC    C    CR6       0.000     -1.001   -2.472    0.813
 OBP           OH     O    OH1       0.000     -1.459   -3.086   -0.309
 OBP           HOH    H    H         0.000     -2.131   -3.738   -0.067
 OBP           CXB    C    CR16      0.000      0.016   -3.048    1.556
 OBP           HX11   H    H         0.000      0.448   -3.991    1.242
 OBP           CXA    C    CR16      0.000      0.481   -2.422    2.697
 OBP           HX10   H    H         0.000      1.276   -2.877    3.276
 OBP           CX9    C    CR16      0.000     -0.064   -1.218    3.104
 OBP           HX9    H    H         0.000      0.306   -0.733    3.999
 OBP           CX8    C    CR16      0.000     -1.079   -0.632    2.374
 OBP           HX8    H    H         0.000     -1.507    0.308    2.699
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
 OBP      OX1    n/a    SX1    START
 OBP      SX1    OX1    CX3    .
 OBP      OX2    SX1    HX2    .
 OBP      HX2    OX2    .      .
 OBP      CX3    SX1    CX2    .
 OBP      CX4    CX3    CX5    .
 OBP      HX4    CX4    .      .
 OBP      CX5    CX4    CX6    .
 OBP      HX5    CX5    .      .
 OBP      CX6    CX5    CX1    .
 OBP      HX6    CX6    .      .
 OBP      CX1    CX6    HX1    .
 OBP      HX1    CX1    .      .
 OBP      CX2    CX3    CX7    .
 OBP      CX7    CX2    CXC    .
 OBP      CXC    CX7    CXB    .
 OBP      OH     CXC    HOH    .
 OBP      HOH    OH     .      .
 OBP      CXB    CXC    CXA    .
 OBP      HX11   CXB    .      .
 OBP      CXA    CXB    CX9    .
 OBP      HX10   CXA    .      .
 OBP      CX9    CXA    CX8    .
 OBP      HX9    CX9    .      .
 OBP      CX8    CX9    HX8    .
 OBP      HX8    CX8    .      END
 OBP      CX1    CX2    .    ADD
 OBP      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
 OBP      CX1    CX2       double      1.390    0.020
 OBP      CX1    CX6       single      1.390    0.020
 OBP      HX1    CX1       single      1.083    0.020
 OBP      CX2    CX3       single      1.487    0.020
 OBP      CX7    CX2       single      1.487    0.020
 OBP      CX4    CX3       double      1.390    0.020
 OBP      CX3    SX1       single      1.640    0.020
 OBP      CX5    CX4       single      1.390    0.020
 OBP      HX4    CX4       single      1.083    0.020
 OBP      CX6    CX5       double      1.390    0.020
 OBP      HX5    CX5       single      1.083    0.020
 OBP      HX6    CX6       single      1.083    0.020
 OBP      CX7    CX8       double      1.390    0.020
 OBP      CXC    CX7       single      1.487    0.020
 OBP      CX8    CX9       single      1.390    0.020
 OBP      HX8    CX8       single      1.083    0.020
 OBP      CX9    CXA       double      1.390    0.020
 OBP      HX9    CX9       single      1.083    0.020
 OBP      CXA    CXB       single      1.390    0.020
 OBP      HX10   CXA       single      1.083    0.020
 OBP      CXB    CXC       double      1.390    0.020
 OBP      HX11   CXB       single      1.083    0.020
 OBP      OH     CXC       single      1.362    0.020
 OBP      HOH    OH        single      0.967    0.020
 OBP      SX1    OX1       double      1.480    0.020
 OBP      OX2    SX1       single      1.679    0.020
 OBP      HX2    OX2       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
 OBP      OX1    SX1    OX2      99.991    3.000
 OBP      OX1    SX1    CX3     100.014    3.000
 OBP      OX2    SX1    CX3      99.973    3.000
 OBP      SX1    OX2    HX2     120.000    3.000
 OBP      SX1    CX3    CX4     120.000    3.000
 OBP      SX1    CX3    CX2     120.000    3.000
 OBP      CX4    CX3    CX2     120.000    3.000
 OBP      CX3    CX4    HX4     120.000    3.000
 OBP      CX3    CX4    CX5     120.000    3.000
 OBP      HX4    CX4    CX5     120.000    3.000
 OBP      CX4    CX5    HX5     120.000    3.000
 OBP      CX4    CX5    CX6     120.000    3.000
 OBP      HX5    CX5    CX6     120.000    3.000
 OBP      CX5    CX6    HX6     120.000    3.000
 OBP      CX5    CX6    CX1     120.000    3.000
 OBP      HX6    CX6    CX1     120.000    3.000
 OBP      CX6    CX1    HX1     120.000    3.000
 OBP      CX6    CX1    CX2     120.000    3.000
 OBP      HX1    CX1    CX2     120.000    3.000
 OBP      CX3    CX2    CX7     120.000    3.000
 OBP      CX3    CX2    CX1     120.000    3.000
 OBP      CX7    CX2    CX1     120.000    3.000
 OBP      CX2    CX7    CXC     120.000    3.000
 OBP      CX2    CX7    CX8     120.000    3.000
 OBP      CXC    CX7    CX8     120.000    3.000
 OBP      CX7    CXC    OH      120.000    3.000
 OBP      CX7    CXC    CXB     120.000    3.000
 OBP      OH     CXC    CXB     120.000    3.000
 OBP      CXC    OH     HOH     109.470    3.000
 OBP      CXC    CXB    HX11    120.000    3.000
 OBP      CXC    CXB    CXA     120.000    3.000
 OBP      HX11   CXB    CXA     120.000    3.000
 OBP      CXB    CXA    HX10    120.000    3.000
 OBP      CXB    CXA    CX9     120.000    3.000
 OBP      HX10   CXA    CX9     120.000    3.000
 OBP      CXA    CX9    HX9     120.000    3.000
 OBP      CXA    CX9    CX8     120.000    3.000
 OBP      HX9    CX9    CX8     120.000    3.000
 OBP      CX9    CX8    HX8     120.000    3.000
 OBP      CX9    CX8    CX7     120.000    3.000
 OBP      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
 OBP      var_1    OX1    SX1    OX2    HX2       77.915   20.000   1
 OBP      var_2    OX1    SX1    CX3    CX2       18.956   20.000   1
 OBP      CONST_1  SX1    CX3    CX4    CX5      180.000    0.000   0
 OBP      CONST_2  CX3    CX4    CX5    CX6        0.000    0.000   0
 OBP      CONST_3  CX4    CX5    CX6    CX1        0.000    0.000   0
 OBP      CONST_4  CX5    CX6    CX1    CX2        0.000    0.000   0
 OBP      CONST_5  CX6    CX1    CX2    CX3        0.000    0.000   0
 OBP      CONST_6  SX1    CX3    CX2    CX7        0.000    0.000   0
 OBP      CONST_7  CX3    CX2    CX7    CXC      180.000    0.000   0
 OBP      CONST_8  CX2    CX7    CX8    CX9      180.000    0.000   0
 OBP      CONST_9  CX2    CX7    CXC    CXB      180.000    0.000   0
 OBP      var_3    CX7    CXC    OH     HOH      -95.297   20.000   1
 OBP      CONST_10 CX7    CXC    CXB    CXA        0.000    0.000   0
 OBP      CONST_11 CXC    CXB    CXA    CX9        0.000    0.000   0
 OBP      CONST_12 CXB    CXA    CX9    CX8        0.000    0.000   0
 OBP      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
 OBP      chir_01  SX1    CX3    OX1    OX2       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
 OBP      plan-1    CX1       0.020
 OBP      plan-1    CX2       0.020
 OBP      plan-1    CX6       0.020
 OBP      plan-1    HX1       0.020
 OBP      plan-1    CX3       0.020
 OBP      plan-1    CX4       0.020
 OBP      plan-1    CX5       0.020
 OBP      plan-1    CX7       0.020
 OBP      plan-1    SX1       0.020
 OBP      plan-1    HX4       0.020
 OBP      plan-1    HX5       0.020
 OBP      plan-1    HX6       0.020
 OBP      plan-2    CX7       0.020
 OBP      plan-2    CX2       0.020
 OBP      plan-2    CX8       0.020
 OBP      plan-2    CXC       0.020
 OBP      plan-2    CX9       0.020
 OBP      plan-2    CXA       0.020
 OBP      plan-2    CXB       0.020
 OBP      plan-2    HX8       0.020
 OBP      plan-2    HX9       0.020
 OBP      plan-2    HX10      0.020
 OBP      plan-2    HX11      0.020
 OBP      plan-2    OH        0.020
# ------------------------------------------------------
