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
BSG      BSG '4-({[(dihydroxyboranyl)methyl]sulfam' non-polymer        29  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BSG
#
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
 BSG           OAD    O    OC       -0.500      0.000    0.000    0.000
 BSG           CAO    C    C         0.000     -0.749    0.821   -0.574
 BSG           OAA    O    OC       -0.500     -0.266    1.854   -1.088
 BSG           CAQ    C    CR6       0.000     -2.203    0.570   -0.645
 BSG           CAJ    C    CR16      0.000     -2.745   -0.582   -0.072
 BSG           HAJ    H    H         0.000     -2.100   -1.296    0.426
 BSG           CAK    C    CR16      0.000     -3.042    1.485   -1.285
 BSG           HAK    H    H         0.000     -2.628    2.381   -1.731
 BSG           CAI    C    CR16      0.000     -4.398    1.245   -1.347
 BSG           HAI    H    H         0.000     -5.050    1.954   -1.843
 BSG           CAP    C    CR6       0.000     -4.929    0.101   -0.777
 BSG           CAH    C    CR16      0.000     -4.103   -0.809   -0.142
 BSG           HAH    H    H         0.000     -4.524   -1.703    0.301
 BSG           CAM    C    CH2       0.000     -6.412   -0.154   -0.849
 BSG           HAM    H    H         0.000     -6.595   -1.231   -0.864
 BSG           HAMA   H    H         0.000     -6.815    0.295   -1.759
 BSG           SAS    S    ST        0.000     -7.223    0.579    0.599
 BSG           OAB    O    OS        0.000     -6.859   -0.120    1.781
 BSG           OAC    O    OS        0.000     -7.163    1.998    0.538
 BSG           NAN    N    NH1       0.000     -8.828    0.229    0.395
 BSG           HNAN   H    H         0.000     -9.493    0.976    0.251
 BSG           CAL    C    CH2       0.000     -9.284   -1.163    0.423
 BSG           HAL    H    H         0.000     -9.115   -1.581    1.417
 BSG           HALA   H    H         0.000     -8.724   -1.744   -0.314
 BSG           BOR    B    B         0.000    -10.815   -1.220    0.082
 BSG           OAF    O    OH1       0.000    -11.779   -1.029    1.107
 BSG           H12    H    H         0.000    -12.697   -1.068    0.871
 BSG           OAE    O    OH1       0.000    -11.237   -1.462   -1.252
 BSG           H11    H    H         0.000    -10.573   -1.513   -1.929
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
 BSG      OAD    n/a    CAO    START
 BSG      CAO    OAD    CAQ    .
 BSG      OAA    CAO    .      .
 BSG      CAQ    CAO    CAK    .
 BSG      CAJ    CAQ    HAJ    .
 BSG      HAJ    CAJ    .      .
 BSG      CAK    CAQ    CAI    .
 BSG      HAK    CAK    .      .
 BSG      CAI    CAK    CAP    .
 BSG      HAI    CAI    .      .
 BSG      CAP    CAI    CAM    .
 BSG      CAH    CAP    HAH    .
 BSG      HAH    CAH    .      .
 BSG      CAM    CAP    SAS    .
 BSG      HAM    CAM    .      .
 BSG      HAMA   CAM    .      .
 BSG      SAS    CAM    NAN    .
 BSG      OAB    SAS    .      .
 BSG      OAC    SAS    .      .
 BSG      NAN    SAS    CAL    .
 BSG      HNAN   NAN    .      .
 BSG      CAL    NAN    BOR    .
 BSG      HAL    CAL    .      .
 BSG      HALA   CAL    .      .
 BSG      BOR    CAL    OAE    .
 BSG      OAF    BOR    H12    .
 BSG      H12    OAF    .      .
 BSG      OAE    BOR    H11    .
 BSG      H11    OAE    .      END
 BSG      CAH    CAJ    .    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
 BSG      OAA    CAO       deloc       1.250    0.020
 BSG      OAB    SAS       double      1.436    0.020
 BSG      OAC    SAS       double      1.436    0.020
 BSG      CAO    OAD       deloc       1.250    0.020
 BSG      OAE    BOR       single      1.535    0.020
 BSG      OAF    BOR       single      1.535    0.020
 BSG      CAH    CAJ       double      1.390    0.020
 BSG      CAH    CAP       single      1.390    0.020
 BSG      HAH    CAH       single      1.083    0.020
 BSG      CAI    CAK       single      1.390    0.020
 BSG      CAP    CAI       double      1.390    0.020
 BSG      HAI    CAI       single      1.083    0.020
 BSG      CAJ    CAQ       single      1.390    0.020
 BSG      HAJ    CAJ       single      1.083    0.020
 BSG      CAK    CAQ       double      1.390    0.020
 BSG      HAK    CAK       single      1.083    0.020
 BSG      CAL    NAN       single      1.450    0.020
 BSG      BOR    CAL       single      1.600    0.020
 BSG      HAL    CAL       single      1.092    0.020
 BSG      HALA   CAL       single      1.092    0.020
 BSG      CAM    CAP       single      1.511    0.020
 BSG      SAS    CAM       single      1.662    0.020
 BSG      HAM    CAM       single      1.092    0.020
 BSG      HAMA   CAM       single      1.092    0.020
 BSG      NAN    SAS       single      1.600    0.020
 BSG      HNAN   NAN       single      1.010    0.020
 BSG      CAQ    CAO       single      1.500    0.020
 BSG      H11    OAE       single      0.967    0.020
 BSG      H12    OAF       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
 BSG      OAD    CAO    OAA     123.000    3.000
 BSG      OAD    CAO    CAQ     120.000    3.000
 BSG      OAA    CAO    CAQ     120.000    3.000
 BSG      CAO    CAQ    CAJ     120.000    3.000
 BSG      CAO    CAQ    CAK     120.000    3.000
 BSG      CAJ    CAQ    CAK     120.000    3.000
 BSG      CAQ    CAJ    HAJ     120.000    3.000
 BSG      CAQ    CAJ    CAH     120.000    3.000
 BSG      HAJ    CAJ    CAH     120.000    3.000
 BSG      CAQ    CAK    HAK     120.000    3.000
 BSG      CAQ    CAK    CAI     120.000    3.000
 BSG      HAK    CAK    CAI     120.000    3.000
 BSG      CAK    CAI    HAI     120.000    3.000
 BSG      CAK    CAI    CAP     120.000    3.000
 BSG      HAI    CAI    CAP     120.000    3.000
 BSG      CAI    CAP    CAH     120.000    3.000
 BSG      CAI    CAP    CAM     120.000    3.000
 BSG      CAH    CAP    CAM     120.000    3.000
 BSG      CAP    CAH    HAH     120.000    3.000
 BSG      CAP    CAH    CAJ     120.000    3.000
 BSG      HAH    CAH    CAJ     120.000    3.000
 BSG      CAP    CAM    HAM     109.470    3.000
 BSG      CAP    CAM    HAMA    109.470    3.000
 BSG      CAP    CAM    SAS     109.500    3.000
 BSG      HAM    CAM    HAMA    107.900    3.000
 BSG      HAM    CAM    SAS     109.500    3.000
 BSG      HAMA   CAM    SAS     109.500    3.000
 BSG      CAM    SAS    OAB     109.500    3.000
 BSG      CAM    SAS    OAC     109.500    3.000
 BSG      CAM    SAS    NAN     109.500    3.000
 BSG      OAB    SAS    OAC     109.500    3.000
 BSG      OAB    SAS    NAN     109.500    3.000
 BSG      OAC    SAS    NAN     109.500    3.000
 BSG      SAS    NAN    HNAN    120.000    3.000
 BSG      SAS    NAN    CAL     120.000    3.000
 BSG      HNAN   NAN    CAL     118.500    3.000
 BSG      NAN    CAL    HAL     109.470    3.000
 BSG      NAN    CAL    HALA    109.470    3.000
 BSG      NAN    CAL    BOR     109.500    3.000
 BSG      HAL    CAL    HALA    107.900    3.000
 BSG      HAL    CAL    BOR     109.500    3.000
 BSG      HALA   CAL    BOR     109.500    3.000
 BSG      CAL    BOR    OAF     120.000    3.000
 BSG      CAL    BOR    OAE     120.000    3.000
 BSG      OAF    BOR    OAE     120.000    3.000
 BSG      BOR    OAF    H12     120.000    3.000
 BSG      BOR    OAE    H11     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
 BSG      var_1    OAD    CAO    CAQ    CAK      179.958   20.000   1
 BSG      CONST_1  CAO    CAQ    CAJ    CAH      180.000    0.000   0
 BSG      CONST_2  CAO    CAQ    CAK    CAI      180.000    0.000   0
 BSG      CONST_3  CAQ    CAK    CAI    CAP        0.000    0.000   0
 BSG      CONST_4  CAK    CAI    CAP    CAM      180.000    0.000   0
 BSG      CONST_5  CAI    CAP    CAH    CAJ        0.000    0.000   0
 BSG      CONST_6  CAP    CAH    CAJ    CAQ        0.000    0.000   0
 BSG      var_2    CAI    CAP    CAM    SAS      -90.008   20.000   2
 BSG      var_3    CAP    CAM    SAS    NAN      179.966   20.000   1
 BSG      var_4    CAM    SAS    NAN    CAL       64.985   20.000   1
 BSG      var_5    SAS    NAN    CAL    BOR     -175.100   20.000   3
 BSG      var_6    NAN    CAL    BOR    OAE       94.875   20.000   1
 BSG      var_7    CAL    BOR    OAF    H12      179.960   20.000   1
 BSG      var_8    CAL    BOR    OAE    H11       -5.012   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
 BSG      chir_01  SAS    OAB    OAC    CAM       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
 BSG      plan-1    CAH       0.020
 BSG      plan-1    CAJ       0.020
 BSG      plan-1    CAP       0.020
 BSG      plan-1    HAH       0.020
 BSG      plan-1    CAI       0.020
 BSG      plan-1    CAK       0.020
 BSG      plan-1    CAQ       0.020
 BSG      plan-1    HAI       0.020
 BSG      plan-1    HAJ       0.020
 BSG      plan-1    HAK       0.020
 BSG      plan-1    CAM       0.020
 BSG      plan-1    CAO       0.020
 BSG      plan-2    NAN       0.020
 BSG      plan-2    CAL       0.020
 BSG      plan-2    SAS       0.020
 BSG      plan-2    HNAN      0.020
 BSG      plan-3    CAO       0.020
 BSG      plan-3    OAA       0.020
 BSG      plan-3    OAD       0.020
 BSG      plan-3    CAQ       0.020
# ------------------------------------------------------
