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
BSF      BSF '{[(benzylsulfonyl)amino]methyl}boron' non-polymer        27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BSF
#
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
 BSF           OAB    O    OS        0.000      0.000    0.000    0.000
 BSF           SAP    S    ST        0.000     -1.325    0.049    0.512
 BSF           OAA    O    OS        0.000     -1.637    0.819    1.664
 BSF           NAM    N    NH1       0.000     -2.206    0.752   -0.702
 BSF           HNAM   H    H         0.000     -1.754    1.015   -1.566
 BSF           CAK    C    CH2       0.000     -3.640    0.991   -0.521
 BSF           HAK    H    H         0.000     -3.788    1.720    0.279
 BSF           HAKA   H    H         0.000     -4.134    0.055   -0.255
 BSF           BOR    B    B         0.000     -4.250    1.547   -1.857
 BSF           OAD    O    OH1       0.000     -4.194    2.936   -2.139
 BSF           H12    H    H         0.000     -4.571    3.242   -2.955
 BSF           OAC    O    OH1       0.000     -4.858    0.658   -2.783
 BSF           H11    H    H         0.000     -4.817   -0.274   -2.602
 BSF           CAL    C    CH2       0.000     -2.012   -1.624    0.659
 BSF           HAL    H    H         0.000     -1.895   -2.150   -0.290
 BSF           HALA   H    H         0.000     -3.073   -1.560    0.910
 BSF           CAN    C    CR6       0.000     -1.282   -2.372    1.744
 BSF           CAI    C    CR16      0.000     -1.740   -2.319    3.049
 BSF           HAI    H    H         0.000     -2.623   -1.739    3.290
 BSF           CAG    C    CR16      0.000     -1.072   -3.007    4.044
 BSF           HAG    H    H         0.000     -1.430   -2.965    5.065
 BSF           CAJ    C    CR16      0.000     -0.156   -3.113    1.437
 BSF           HAJ    H    H         0.000      0.202   -3.155    0.416
 BSF           CAH    C    CR16      0.000      0.513   -3.799    2.433
 BSF           HAH    H    H         0.000      1.397   -4.378    2.193
 BSF           CAF    C    CR16      0.000      0.054   -3.748    3.737
 BSF           HAF    H    H         0.000      0.577   -4.287    4.517
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
 BSF      OAB    n/a    SAP    START
 BSF      SAP    OAB    CAL    .
 BSF      OAA    SAP    .      .
 BSF      NAM    SAP    CAK    .
 BSF      HNAM   NAM    .      .
 BSF      CAK    NAM    BOR    .
 BSF      HAK    CAK    .      .
 BSF      HAKA   CAK    .      .
 BSF      BOR    CAK    OAC    .
 BSF      OAD    BOR    H12    .
 BSF      H12    OAD    .      .
 BSF      OAC    BOR    H11    .
 BSF      H11    OAC    .      .
 BSF      CAL    SAP    CAN    .
 BSF      HAL    CAL    .      .
 BSF      HALA   CAL    .      .
 BSF      CAN    CAL    CAJ    .
 BSF      CAI    CAN    CAG    .
 BSF      HAI    CAI    .      .
 BSF      CAG    CAI    HAG    .
 BSF      HAG    CAG    .      .
 BSF      CAJ    CAN    CAH    .
 BSF      HAJ    CAJ    .      .
 BSF      CAH    CAJ    CAF    .
 BSF      HAH    CAH    .      .
 BSF      CAF    CAH    HAF    .
 BSF      HAF    CAF    .      END
 BSF      CAF    CAG    .    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
 BSF      OAA    SAP       double      1.436    0.020
 BSF      SAP    OAB       double      1.436    0.020
 BSF      OAC    BOR       single      1.535    0.020
 BSF      OAD    BOR       single      1.535    0.020
 BSF      CAF    CAG       double      1.390    0.020
 BSF      CAF    CAH       single      1.390    0.020
 BSF      HAF    CAF       single      1.083    0.020
 BSF      CAG    CAI       single      1.390    0.020
 BSF      HAG    CAG       single      1.083    0.020
 BSF      CAH    CAJ       double      1.390    0.020
 BSF      HAH    CAH       single      1.083    0.020
 BSF      CAI    CAN       double      1.390    0.020
 BSF      HAI    CAI       single      1.083    0.020
 BSF      CAJ    CAN       single      1.390    0.020
 BSF      HAJ    CAJ       single      1.083    0.020
 BSF      CAK    NAM       single      1.450    0.020
 BSF      BOR    CAK       single      1.600    0.020
 BSF      HAK    CAK       single      1.092    0.020
 BSF      HAKA   CAK       single      1.092    0.020
 BSF      CAN    CAL       single      1.511    0.020
 BSF      CAL    SAP       single      1.662    0.020
 BSF      HAL    CAL       single      1.092    0.020
 BSF      HALA   CAL       single      1.092    0.020
 BSF      NAM    SAP       single      1.600    0.020
 BSF      HNAM   NAM       single      1.010    0.020
 BSF      H11    OAC       single      0.967    0.020
 BSF      H12    OAD       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
 BSF      OAB    SAP    OAA     109.500    3.000
 BSF      OAB    SAP    NAM     109.500    3.000
 BSF      OAB    SAP    CAL     109.500    3.000
 BSF      OAA    SAP    NAM     109.500    3.000
 BSF      OAA    SAP    CAL     109.500    3.000
 BSF      NAM    SAP    CAL     109.500    3.000
 BSF      SAP    NAM    HNAM    120.000    3.000
 BSF      SAP    NAM    CAK     120.000    3.000
 BSF      HNAM   NAM    CAK     118.500    3.000
 BSF      NAM    CAK    HAK     109.470    3.000
 BSF      NAM    CAK    HAKA    109.470    3.000
 BSF      NAM    CAK    BOR     109.500    3.000
 BSF      HAK    CAK    HAKA    107.900    3.000
 BSF      HAK    CAK    BOR     109.500    3.000
 BSF      HAKA   CAK    BOR     109.500    3.000
 BSF      CAK    BOR    OAD     120.000    3.000
 BSF      CAK    BOR    OAC     120.000    3.000
 BSF      OAD    BOR    OAC     120.000    3.000
 BSF      BOR    OAD    H12     120.000    3.000
 BSF      BOR    OAC    H11     120.000    3.000
 BSF      SAP    CAL    HAL     109.500    3.000
 BSF      SAP    CAL    HALA    109.500    3.000
 BSF      SAP    CAL    CAN     109.500    3.000
 BSF      HAL    CAL    HALA    107.900    3.000
 BSF      HAL    CAL    CAN     109.470    3.000
 BSF      HALA   CAL    CAN     109.470    3.000
 BSF      CAL    CAN    CAI     120.000    3.000
 BSF      CAL    CAN    CAJ     120.000    3.000
 BSF      CAI    CAN    CAJ     120.000    3.000
 BSF      CAN    CAI    HAI     120.000    3.000
 BSF      CAN    CAI    CAG     120.000    3.000
 BSF      HAI    CAI    CAG     120.000    3.000
 BSF      CAI    CAG    HAG     120.000    3.000
 BSF      CAI    CAG    CAF     120.000    3.000
 BSF      HAG    CAG    CAF     120.000    3.000
 BSF      CAN    CAJ    HAJ     120.000    3.000
 BSF      CAN    CAJ    CAH     120.000    3.000
 BSF      HAJ    CAJ    CAH     120.000    3.000
 BSF      CAJ    CAH    HAH     120.000    3.000
 BSF      CAJ    CAH    CAF     120.000    3.000
 BSF      HAH    CAH    CAF     120.000    3.000
 BSF      CAH    CAF    HAF     120.000    3.000
 BSF      CAH    CAF    CAG     120.000    3.000
 BSF      HAF    CAF    CAG     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
 BSF      var_1    OAB    SAP    NAM    CAK     -178.947   20.000   1
 BSF      var_2    SAP    NAM    CAK    BOR     -175.137   20.000   3
 BSF      var_3    NAM    CAK    BOR    OAC       94.878   20.000   1
 BSF      var_4    CAK    BOR    OAD    H12      179.997   20.000   1
 BSF      var_5    CAK    BOR    OAC    H11       -5.041   20.000   1
 BSF      var_6    OAB    SAP    CAL    CAN       68.313   20.000   1
 BSF      var_7    SAP    CAL    CAN    CAJ      -90.044   20.000   2
 BSF      CONST_1  CAL    CAN    CAI    CAG      180.000    0.000   0
 BSF      CONST_2  CAN    CAI    CAG    CAF        0.000    0.000   0
 BSF      CONST_3  CAL    CAN    CAJ    CAH      180.000    0.000   0
 BSF      CONST_4  CAN    CAJ    CAH    CAF        0.000    0.000   0
 BSF      CONST_5  CAJ    CAH    CAF    CAG        0.000    0.000   0
 BSF      CONST_6  CAH    CAF    CAG    CAI        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
 BSF      chir_01  SAP    OAA    OAB    CAL       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
 BSF      plan-1    CAF       0.020
 BSF      plan-1    CAG       0.020
 BSF      plan-1    CAH       0.020
 BSF      plan-1    HAF       0.020
 BSF      plan-1    CAI       0.020
 BSF      plan-1    CAJ       0.020
 BSF      plan-1    CAN       0.020
 BSF      plan-1    HAG       0.020
 BSF      plan-1    HAH       0.020
 BSF      plan-1    HAI       0.020
 BSF      plan-1    HAJ       0.020
 BSF      plan-1    CAL       0.020
 BSF      plan-2    NAM       0.020
 BSF      plan-2    CAK       0.020
 BSF      plan-2    SAP       0.020
 BSF      plan-2    HNAM      0.020
# ------------------------------------------------------
