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
BSH      BSH '3-[(2R)-2-[(benzylsulfonyl)amino]-2-' non-polymer        42  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BSH
#
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
 BSH           OAD    O    OC       -0.500      0.000    0.000    0.000
 BSH           CAT    C    C         0.000     -0.206    0.027   -1.234
 BSH           OAA    O    OC       -0.500      0.656   -0.421   -2.021
 BSH           CAW    C    CR6       0.000     -1.468    0.587   -1.759
 BSH           CAO    C    CR16      0.000     -1.701    0.619   -3.136
 BSH           HAO    H    H         0.000     -0.957    0.232   -3.821
 BSH           CAK    C    CR16      0.000     -2.881    1.143   -3.620
 BSH           HAK    H    H         0.000     -3.063    1.169   -4.687
 BSH           CAP    C    CR16      0.000     -2.432    1.088   -0.883
 BSH           HAP    H    H         0.000     -2.257    1.067    0.186
 BSH           CAV    C    CR6       0.000     -3.607    1.609   -1.381
 BSH           CAN    C    CR16      0.000     -3.832    1.637   -2.746
 BSH           HAN    H    H         0.000     -4.757    2.047   -3.132
 BSH           CAQ    C    CH2       0.000     -4.650    2.151   -0.436
 BSH           HAQ    H    H         0.000     -5.139    3.015   -0.891
 BSH           HAQA   H    H         0.000     -4.172    2.454    0.497
 BSH           CAX    C    CH1       0.000     -5.691    1.067   -0.150
 BSH           HAX    H    H         0.000     -6.116    0.707   -1.098
 BSH           BOR    B    B         0.000     -5.008   -0.129    0.605
 BSH           OAF    O    OH1       0.000     -4.919   -1.402   -0.017
 BSH           H18    H    H         0.000     -5.219   -1.484   -0.914
 BSH           OAE    O    OH1       0.000     -4.481    0.064    1.909
 BSH           H17    H    H         0.000     -4.493    0.942    2.271
 BSH           NAS    N    NH1       0.000     -6.759    1.624    0.683
 BSH           HNAS   H    H         0.000     -6.547    2.336    1.367
 BSH           SAZ    S    ST        0.000     -8.316    1.086    0.503
 BSH           OAB    O    OS        0.000     -8.569    1.206   -0.890
 BSH           OAC    O    OS        0.000     -9.059    1.841    1.450
 BSH           CAR    C    CH2       0.000     -8.250   -0.660    0.992
 BSH           HAR    H    H         0.000     -7.932   -0.734    2.034
 BSH           HARA   H    H         0.000     -7.537   -1.188    0.356
 BSH           CAU    C    CR6       0.000     -9.617   -1.276    0.837
 BSH           CAL    C    CR16      0.000     -9.977   -1.864   -0.361
 BSH           HAL    H    H         0.000     -9.278   -1.880   -1.189
 BSH           CAI    C    CR16      0.000    -11.230   -2.431   -0.503
 BSH           HAI    H    H         0.000    -11.513   -2.892   -1.441
 BSH           CAM    C    CR16      0.000    -10.509   -1.254    1.892
 BSH           HAM    H    H         0.000    -10.226   -0.793    2.830
 BSH           CAJ    C    CR16      0.000    -11.762   -1.820    1.750
 BSH           HAJ    H    H         0.000    -12.460   -1.802    2.577
 BSH           CAH    C    CR16      0.000    -12.123   -2.409    0.552
 BSH           HAH    H    H         0.000    -13.104   -2.853    0.441
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
 BSH      OAD    n/a    CAT    START
 BSH      CAT    OAD    CAW    .
 BSH      OAA    CAT    .      .
 BSH      CAW    CAT    CAP    .
 BSH      CAO    CAW    CAK    .
 BSH      HAO    CAO    .      .
 BSH      CAK    CAO    HAK    .
 BSH      HAK    CAK    .      .
 BSH      CAP    CAW    CAV    .
 BSH      HAP    CAP    .      .
 BSH      CAV    CAP    CAQ    .
 BSH      CAN    CAV    HAN    .
 BSH      HAN    CAN    .      .
 BSH      CAQ    CAV    CAX    .
 BSH      HAQ    CAQ    .      .
 BSH      HAQA   CAQ    .      .
 BSH      CAX    CAQ    NAS    .
 BSH      HAX    CAX    .      .
 BSH      BOR    CAX    OAE    .
 BSH      OAF    BOR    H18    .
 BSH      H18    OAF    .      .
 BSH      OAE    BOR    H17    .
 BSH      H17    OAE    .      .
 BSH      NAS    CAX    SAZ    .
 BSH      HNAS   NAS    .      .
 BSH      SAZ    NAS    CAR    .
 BSH      OAB    SAZ    .      .
 BSH      OAC    SAZ    .      .
 BSH      CAR    SAZ    CAU    .
 BSH      HAR    CAR    .      .
 BSH      HARA   CAR    .      .
 BSH      CAU    CAR    CAM    .
 BSH      CAL    CAU    CAI    .
 BSH      HAL    CAL    .      .
 BSH      CAI    CAL    HAI    .
 BSH      HAI    CAI    .      .
 BSH      CAM    CAU    CAJ    .
 BSH      HAM    CAM    .      .
 BSH      CAJ    CAM    CAH    .
 BSH      HAJ    CAJ    .      .
 BSH      CAH    CAJ    HAH    .
 BSH      HAH    CAH    .      END
 BSH      CAH    CAI    .    ADD
 BSH      CAK    CAN    .    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
 BSH      OAA    CAT       deloc       1.250    0.020
 BSH      OAB    SAZ       double      1.436    0.020
 BSH      OAC    SAZ       double      1.436    0.020
 BSH      CAT    OAD       deloc       1.250    0.020
 BSH      OAE    BOR       single      1.535    0.020
 BSH      OAF    BOR       single      1.535    0.020
 BSH      CAH    CAI       double      1.390    0.020
 BSH      CAH    CAJ       single      1.390    0.020
 BSH      HAH    CAH       single      1.083    0.020
 BSH      CAI    CAL       single      1.390    0.020
 BSH      HAI    CAI       single      1.083    0.020
 BSH      CAJ    CAM       double      1.390    0.020
 BSH      HAJ    CAJ       single      1.083    0.020
 BSH      CAK    CAN       double      1.390    0.020
 BSH      CAK    CAO       single      1.390    0.020
 BSH      HAK    CAK       single      1.083    0.020
 BSH      CAL    CAU       double      1.390    0.020
 BSH      HAL    CAL       single      1.083    0.020
 BSH      CAM    CAU       single      1.390    0.020
 BSH      HAM    CAM       single      1.083    0.020
 BSH      CAN    CAV       single      1.390    0.020
 BSH      HAN    CAN       single      1.083    0.020
 BSH      CAO    CAW       double      1.390    0.020
 BSH      HAO    CAO       single      1.083    0.020
 BSH      CAV    CAP       double      1.390    0.020
 BSH      CAP    CAW       single      1.390    0.020
 BSH      HAP    CAP       single      1.083    0.020
 BSH      CAQ    CAV       single      1.511    0.020
 BSH      CAX    CAQ       single      1.524    0.020
 BSH      HAQ    CAQ       single      1.092    0.020
 BSH      HAQA   CAQ       single      1.092    0.020
 BSH      CAU    CAR       single      1.511    0.020
 BSH      CAR    SAZ       single      1.662    0.020
 BSH      HAR    CAR       single      1.092    0.020
 BSH      HARA   CAR       single      1.092    0.020
 BSH      NAS    CAX       single      1.450    0.020
 BSH      SAZ    NAS       single      1.600    0.020
 BSH      HNAS   NAS       single      1.010    0.020
 BSH      CAW    CAT       single      1.500    0.020
 BSH      BOR    CAX       single      1.600    0.020
 BSH      HAX    CAX       single      1.099    0.020
 BSH      H17    OAE       single      0.967    0.020
 BSH      H18    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
 BSH      OAD    CAT    OAA     123.000    3.000
 BSH      OAD    CAT    CAW     120.000    3.000
 BSH      OAA    CAT    CAW     120.000    3.000
 BSH      CAT    CAW    CAO     120.000    3.000
 BSH      CAT    CAW    CAP     120.000    3.000
 BSH      CAO    CAW    CAP     120.000    3.000
 BSH      CAW    CAO    HAO     120.000    3.000
 BSH      CAW    CAO    CAK     120.000    3.000
 BSH      HAO    CAO    CAK     120.000    3.000
 BSH      CAO    CAK    HAK     120.000    3.000
 BSH      CAO    CAK    CAN     120.000    3.000
 BSH      HAK    CAK    CAN     120.000    3.000
 BSH      CAW    CAP    HAP     120.000    3.000
 BSH      CAW    CAP    CAV     120.000    3.000
 BSH      HAP    CAP    CAV     120.000    3.000
 BSH      CAP    CAV    CAN     120.000    3.000
 BSH      CAP    CAV    CAQ     120.000    3.000
 BSH      CAN    CAV    CAQ     120.000    3.000
 BSH      CAV    CAN    HAN     120.000    3.000
 BSH      CAV    CAN    CAK     120.000    3.000
 BSH      HAN    CAN    CAK     120.000    3.000
 BSH      CAV    CAQ    HAQ     109.470    3.000
 BSH      CAV    CAQ    HAQA    109.470    3.000
 BSH      CAV    CAQ    CAX     109.470    3.000
 BSH      HAQ    CAQ    HAQA    107.900    3.000
 BSH      HAQ    CAQ    CAX     109.470    3.000
 BSH      HAQA   CAQ    CAX     109.470    3.000
 BSH      CAQ    CAX    HAX     108.340    3.000
 BSH      CAQ    CAX    BOR     109.470    3.000
 BSH      CAQ    CAX    NAS     110.000    3.000
 BSH      HAX    CAX    BOR     109.470    3.000
 BSH      HAX    CAX    NAS     108.550    3.000
 BSH      BOR    CAX    NAS     109.500    3.000
 BSH      CAX    BOR    OAF     120.000    3.000
 BSH      CAX    BOR    OAE     120.000    3.000
 BSH      OAF    BOR    OAE     120.000    3.000
 BSH      BOR    OAF    H18     120.000    3.000
 BSH      BOR    OAE    H17     120.000    3.000
 BSH      CAX    NAS    HNAS    118.500    3.000
 BSH      CAX    NAS    SAZ     120.000    3.000
 BSH      HNAS   NAS    SAZ     120.000    3.000
 BSH      NAS    SAZ    OAB     109.500    3.000
 BSH      NAS    SAZ    OAC     109.500    3.000
 BSH      NAS    SAZ    CAR     109.500    3.000
 BSH      OAB    SAZ    OAC     109.500    3.000
 BSH      OAB    SAZ    CAR     109.500    3.000
 BSH      OAC    SAZ    CAR     109.500    3.000
 BSH      SAZ    CAR    HAR     109.500    3.000
 BSH      SAZ    CAR    HARA    109.500    3.000
 BSH      SAZ    CAR    CAU     109.500    3.000
 BSH      HAR    CAR    HARA    107.900    3.000
 BSH      HAR    CAR    CAU     109.470    3.000
 BSH      HARA   CAR    CAU     109.470    3.000
 BSH      CAR    CAU    CAL     120.000    3.000
 BSH      CAR    CAU    CAM     120.000    3.000
 BSH      CAL    CAU    CAM     120.000    3.000
 BSH      CAU    CAL    HAL     120.000    3.000
 BSH      CAU    CAL    CAI     120.000    3.000
 BSH      HAL    CAL    CAI     120.000    3.000
 BSH      CAL    CAI    HAI     120.000    3.000
 BSH      CAL    CAI    CAH     120.000    3.000
 BSH      HAI    CAI    CAH     120.000    3.000
 BSH      CAU    CAM    HAM     120.000    3.000
 BSH      CAU    CAM    CAJ     120.000    3.000
 BSH      HAM    CAM    CAJ     120.000    3.000
 BSH      CAM    CAJ    HAJ     120.000    3.000
 BSH      CAM    CAJ    CAH     120.000    3.000
 BSH      HAJ    CAJ    CAH     120.000    3.000
 BSH      CAJ    CAH    HAH     120.000    3.000
 BSH      CAJ    CAH    CAI     120.000    3.000
 BSH      HAH    CAH    CAI     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
 BSH      var_1    OAD    CAT    CAW    CAP        0.011   20.000   1
 BSH      CONST_1  CAT    CAW    CAO    CAK      180.000    0.000   0
 BSH      CONST_2  CAW    CAO    CAK    CAN        0.000    0.000   0
 BSH      CONST_3  CAO    CAK    CAN    CAV        0.000    0.000   0
 BSH      CONST_4  CAT    CAW    CAP    CAV      180.000    0.000   0
 BSH      CONST_5  CAW    CAP    CAV    CAQ      180.000    0.000   0
 BSH      CONST_6  CAP    CAV    CAN    CAK        0.000    0.000   0
 BSH      var_2    CAP    CAV    CAQ    CAX      -95.501   20.000   2
 BSH      var_3    CAV    CAQ    CAX    NAS     -175.608   20.000   3
 BSH      var_4    CAQ    CAX    BOR    OAE       65.105   20.000   1
 BSH      var_5    CAX    BOR    OAF    H18        4.668   20.000   1
 BSH      var_6    CAX    BOR    OAE    H17       -4.775   20.000   1
 BSH      var_7    CAQ    CAX    NAS    SAZ      146.681   20.000   3
 BSH      var_8    CAX    NAS    SAZ    CAR       64.277   20.000   1
 BSH      var_9    NAS    SAZ    CAR    CAU     -178.606   20.000   1
 BSH      var_10   SAZ    CAR    CAU    CAM      -90.019   20.000   2
 BSH      CONST_7  CAR    CAU    CAL    CAI      180.000    0.000   0
 BSH      CONST_8  CAU    CAL    CAI    CAH        0.000    0.000   0
 BSH      CONST_9  CAR    CAU    CAM    CAJ      180.000    0.000   0
 BSH      CONST_10 CAU    CAM    CAJ    CAH        0.000    0.000   0
 BSH      CONST_11 CAM    CAJ    CAH    CAI        0.000    0.000   0
 BSH      CONST_12 CAJ    CAH    CAI    CAL        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
 BSH      chir_01  CAX    CAQ    NAS    BOR       positiv
 BSH      chir_02  SAZ    OAB    OAC    CAR       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
 BSH      plan-1    CAH       0.020
 BSH      plan-1    CAI       0.020
 BSH      plan-1    CAJ       0.020
 BSH      plan-1    HAH       0.020
 BSH      plan-1    CAL       0.020
 BSH      plan-1    CAM       0.020
 BSH      plan-1    CAU       0.020
 BSH      plan-1    HAI       0.020
 BSH      plan-1    HAJ       0.020
 BSH      plan-1    HAL       0.020
 BSH      plan-1    HAM       0.020
 BSH      plan-1    CAR       0.020
 BSH      plan-2    CAK       0.020
 BSH      plan-2    CAN       0.020
 BSH      plan-2    CAO       0.020
 BSH      plan-2    HAK       0.020
 BSH      plan-2    CAP       0.020
 BSH      plan-2    CAV       0.020
 BSH      plan-2    CAW       0.020
 BSH      plan-2    HAN       0.020
 BSH      plan-2    HAO       0.020
 BSH      plan-2    HAP       0.020
 BSH      plan-2    CAQ       0.020
 BSH      plan-2    CAT       0.020
 BSH      plan-3    NAS       0.020
 BSH      plan-3    CAX       0.020
 BSH      plan-3    SAZ       0.020
 BSH      plan-3    HNAS      0.020
 BSH      plan-4    CAT       0.020
 BSH      plan-4    OAA       0.020
 BSH      plan-4    OAD       0.020
 BSH      plan-4    CAW       0.020
# ------------------------------------------------------
