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
BS2      BS2 '(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DI' non-polymer        63  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BS2
#
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
 BS2           HBE    H    H         0.000      0.011    0.003    0.022
 BS2           NBE    N    NT1       1.000     -0.391   -0.136   -0.919
 BS2           CBC    C    CH1       0.000     -1.364    0.942   -1.240
 BS2           HBC    H    H         0.000     -0.869    1.878   -1.534
 BS2           CAQ    C    CH2       0.000     -2.225    0.350   -2.380
 BS2           HAQ1   H    H         0.000     -1.838    0.624   -3.364
 BS2           HAQ2   H    H         0.000     -3.269    0.662   -2.301
 BS2           CAP    C    CH2       0.000     -2.128   -1.179   -2.195
 BS2           HAP2   H    H         0.000     -1.675   -1.664   -3.062
 BS2           HAP1   H    H         0.000     -3.106   -1.626   -2.000
 BS2           CAT    C    CH2       0.000     -2.268    1.119   -0.011
 BS2           HAT2   H    H         0.000     -2.955    1.952   -0.176
 BS2           HAT1   H    H         0.000     -1.656    1.323    0.870
 BS2           CAR    C    CH2       0.000      0.672   -0.192   -1.933
 BS2           HAR1   H    H         0.000      0.224   -0.197   -2.929
 BS2           HAR2   H    H         0.000      1.258   -1.102   -1.794
 BS2           CAV    C    CR6       0.000      1.567    1.012   -1.789
 BS2           CAI    C    CR16      0.000      1.286    2.170   -2.490
 BS2           HAI    H    H         0.000      0.424    2.211   -3.145
 BS2           CAC    C    CR16      0.000      2.104    3.275   -2.354
 BS2           HAC    H    H         0.000      1.881    4.184   -2.899
 BS2           CAA    C    CR16      0.000      3.208    3.220   -1.525
 BS2           HAA    H    H         0.000      3.851    4.086   -1.420
 BS2           CAB    C    CR16      0.000      3.493    2.061   -0.828
 BS2           HAB    H    H         0.000      4.359    2.018   -0.179
 BS2           CAH    C    CR16      0.000      2.672    0.956   -0.960
 BS2           HAH    H    H         0.000      2.894    0.048   -0.414
 BS2           CBB    C    CH1       0.000     -1.218   -1.371   -0.960
 BS2           HBB    H    H         0.000     -0.606   -2.282   -1.029
 BS2           CAS    C    CH2       0.000     -2.112   -1.361    0.291
 BS2           HAS1   H    H         0.000     -1.493   -1.271    1.186
 BS2           HAS2   H    H         0.000     -2.688   -2.288    0.339
 BS2           CBA    C    CH1       0.000     -3.068   -0.169    0.207
 BS2           HBA    H    H         0.000     -3.637   -0.091    1.144
 BS2           OAU    O    O2        0.000     -3.971   -0.358   -0.884
 BS2           CBD    C    CH1       0.000     -5.350   -0.283   -0.518
 BS2           HBD    H    H         0.000     -5.919   -0.402   -1.450
 BS2           CAY    C    CR6       0.000     -5.586    1.108   -0.068
 BS2           CAZ    C    CR6       0.000     -5.631   -1.489    0.291
 BS2           CAM    C    CR16      0.000     -5.138   -2.663   -0.318
 BS2           HAM    H    H         0.000     -4.730   -2.605   -1.320
 BS2           CAG    C    CR16      0.000     -5.163   -3.874    0.326
 BS2           HAG    H    H         0.000     -4.776   -4.764   -0.155
 BS2           CAE    C    CR16      0.000     -5.693   -3.936    1.602
 BS2           HAE    H    H         0.000     -5.702   -4.872    2.147
 BS2           CAK    C    CR16      0.000     -6.206   -2.798    2.167
 BS2           HAK    H    H         0.000     -6.630   -2.852    3.162
 BS2           CAX    C    CR6       0.000     -6.200   -1.556    1.490
 BS2           CAO    C    CH2       0.000     -6.899   -0.517    2.340
 BS2           HAO1   H    H         0.000     -7.010   -0.950    3.337
 BS2           HAO2   H    H         0.000     -7.886   -0.363    1.899
 BS2           CAN    C    CH2       0.000     -6.184    0.795    2.441
 BS2           HAN1   H    H         0.000     -5.208    0.589    2.884
 BS2           HAN2   H    H         0.000     -6.767    1.419    3.122
 BS2           CAW    C    CR6       0.000     -6.000    1.517    1.124
 BS2           CAJ    C    CR16      0.000     -6.297    2.890    1.300
 BS2           HAJ    H    H         0.000     -6.676    3.226    2.257
 BS2           CAD    C    CR16      0.000     -6.119    3.806    0.298
 BS2           HAD    H    H         0.000     -6.354    4.850    0.462
 BS2           CAF    C    CR16      0.000     -5.636    3.380   -0.926
 BS2           HAF    H    H         0.000     -5.468    4.087   -1.730
 BS2           CAL    C    CR16      0.000     -5.374    2.045   -1.102
 BS2           HAL    H    H         0.000     -4.995    1.701   -2.057
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
 BS2      HBE    n/a    NBE    START
 BS2      NBE    HBE    CBB    .
 BS2      CBC    NBE    CAT    .
 BS2      HBC    CBC    .      .
 BS2      CAQ    CBC    CAP    .
 BS2      HAQ1   CAQ    .      .
 BS2      HAQ2   CAQ    .      .
 BS2      CAP    CAQ    HAP1   .
 BS2      HAP2   CAP    .      .
 BS2      HAP1   CAP    .      .
 BS2      CAT    CBC    HAT1   .
 BS2      HAT2   CAT    .      .
 BS2      HAT1   CAT    .      .
 BS2      CAR    NBE    CAV    .
 BS2      HAR1   CAR    .      .
 BS2      HAR2   CAR    .      .
 BS2      CAV    CAR    CAI    .
 BS2      CAI    CAV    CAC    .
 BS2      HAI    CAI    .      .
 BS2      CAC    CAI    CAA    .
 BS2      HAC    CAC    .      .
 BS2      CAA    CAC    CAB    .
 BS2      HAA    CAA    .      .
 BS2      CAB    CAA    CAH    .
 BS2      HAB    CAB    .      .
 BS2      CAH    CAB    HAH    .
 BS2      HAH    CAH    .      .
 BS2      CBB    NBE    CAS    .
 BS2      HBB    CBB    .      .
 BS2      CAS    CBB    CBA    .
 BS2      HAS1   CAS    .      .
 BS2      HAS2   CAS    .      .
 BS2      CBA    CAS    OAU    .
 BS2      HBA    CBA    .      .
 BS2      OAU    CBA    CBD    .
 BS2      CBD    OAU    CAZ    .
 BS2      HBD    CBD    .      .
 BS2      CAY    CBD    .      .
 BS2      CAZ    CBD    CAX    .
 BS2      CAM    CAZ    CAG    .
 BS2      HAM    CAM    .      .
 BS2      CAG    CAM    CAE    .
 BS2      HAG    CAG    .      .
 BS2      CAE    CAG    CAK    .
 BS2      HAE    CAE    .      .
 BS2      CAK    CAE    HAK    .
 BS2      HAK    CAK    .      .
 BS2      CAX    CAZ    CAO    .
 BS2      CAO    CAX    CAN    .
 BS2      HAO1   CAO    .      .
 BS2      HAO2   CAO    .      .
 BS2      CAN    CAO    CAW    .
 BS2      HAN1   CAN    .      .
 BS2      HAN2   CAN    .      .
 BS2      CAW    CAN    CAJ    .
 BS2      CAJ    CAW    CAD    .
 BS2      HAJ    CAJ    .      .
 BS2      CAD    CAJ    CAF    .
 BS2      HAD    CAD    .      .
 BS2      CAF    CAD    CAL    .
 BS2      HAF    CAF    .      .
 BS2      CAL    CAF    HAL    .
 BS2      HAL    CAL    .      END
 BS2      CAY    CAL    .    ADD
 BS2      CAY    CAW    .    ADD
 BS2      CAX    CAK    .    ADD
 BS2      CBA    CAT    .    ADD
 BS2      CBB    CAP    .    ADD
 BS2      CAV    CAH    .    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
 BS2      CAY    CAL       single      1.390    0.020
 BS2      CAY    CAW       double      1.487    0.020
 BS2      CAY    CBD       single      1.480    0.020
 BS2      CAL    CAF       double      1.390    0.020
 BS2      CAF    CAD       single      1.390    0.020
 BS2      CAD    CAJ       double      1.390    0.020
 BS2      CAJ    CAW       single      1.390    0.020
 BS2      CAW    CAN       single      1.511    0.020
 BS2      CAN    CAO       single      1.524    0.020
 BS2      CAO    CAX       single      1.511    0.020
 BS2      CAX    CAK       single      1.390    0.020
 BS2      CAX    CAZ       double      1.487    0.020
 BS2      CAK    CAE       double      1.390    0.020
 BS2      CAE    CAG       single      1.390    0.020
 BS2      CAG    CAM       double      1.390    0.020
 BS2      CAM    CAZ       single      1.390    0.020
 BS2      CAZ    CBD       single      1.480    0.020
 BS2      CBD    OAU       single      1.426    0.020
 BS2      OAU    CBA       single      1.426    0.020
 BS2      CBA    CAT       single      1.524    0.020
 BS2      CBA    CAS       single      1.524    0.020
 BS2      CAT    CBC       single      1.524    0.020
 BS2      CAS    CBB       single      1.524    0.020
 BS2      CBB    CAP       single      1.524    0.020
 BS2      CBB    NBE       single      1.475    0.020
 BS2      CAP    CAQ       single      1.524    0.020
 BS2      CAQ    CBC       single      1.524    0.020
 BS2      CBC    NBE       single      1.475    0.020
 BS2      CAR    NBE       single      1.472    0.020
 BS2      CAV    CAR       single      1.511    0.020
 BS2      CAV    CAH       single      1.390    0.020
 BS2      CAI    CAV       double      1.390    0.020
 BS2      CAH    CAB       double      1.390    0.020
 BS2      CAB    CAA       single      1.390    0.020
 BS2      CAA    CAC       double      1.390    0.020
 BS2      CAC    CAI       single      1.390    0.020
 BS2      HAL    CAL       single      1.083    0.020
 BS2      HBD    CBD       single      1.099    0.020
 BS2      HAF    CAF       single      1.083    0.020
 BS2      HAD    CAD       single      1.083    0.020
 BS2      HAJ    CAJ       single      1.083    0.020
 BS2      HAN1   CAN       single      1.092    0.020
 BS2      HAN2   CAN       single      1.092    0.020
 BS2      HAO1   CAO       single      1.092    0.020
 BS2      HAO2   CAO       single      1.092    0.020
 BS2      HAK    CAK       single      1.083    0.020
 BS2      HAE    CAE       single      1.083    0.020
 BS2      HAG    CAG       single      1.083    0.020
 BS2      HAM    CAM       single      1.083    0.020
 BS2      HBA    CBA       single      1.099    0.020
 BS2      HAT1   CAT       single      1.092    0.020
 BS2      HAT2   CAT       single      1.092    0.020
 BS2      HAS1   CAS       single      1.092    0.020
 BS2      HAS2   CAS       single      1.092    0.020
 BS2      HBC    CBC       single      1.099    0.020
 BS2      HBB    CBB       single      1.099    0.020
 BS2      HAP1   CAP       single      1.092    0.020
 BS2      HAP2   CAP       single      1.092    0.020
 BS2      HAQ1   CAQ       single      1.092    0.020
 BS2      HAQ2   CAQ       single      1.092    0.020
 BS2      HAR1   CAR       single      1.092    0.020
 BS2      HAR2   CAR       single      1.092    0.020
 BS2      HAH    CAH       single      1.083    0.020
 BS2      HAI    CAI       single      1.083    0.020
 BS2      HAB    CAB       single      1.083    0.020
 BS2      HAA    CAA       single      1.083    0.020
 BS2      HAC    CAC       single      1.083    0.020
 BS2      NBE    HBE       single      1.033    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
 BS2      HBE    NBE    CAR     109.500    3.000
 BS2      HBE    NBE    CBC     109.500    3.000
 BS2      HBE    NBE    CBB     109.500    3.000
 BS2      CAR    NBE    CBC     109.500    3.000
 BS2      CAR    NBE    CBB     109.500    3.000
 BS2      CBC    NBE    CBB     109.500    3.000
 BS2      NBE    CAR    HAR1    109.500    3.000
 BS2      NBE    CAR    HAR2    109.500    3.000
 BS2      NBE    CAR    CAV     109.500    3.000
 BS2      HAR1   CAR    HAR2    107.900    3.000
 BS2      HAR1   CAR    CAV     109.470    3.000
 BS2      HAR2   CAR    CAV     109.470    3.000
 BS2      CAR    CAV    CAI     120.000    3.000
 BS2      CAR    CAV    CAH     120.000    3.000
 BS2      CAI    CAV    CAH     120.000    3.000
 BS2      CAV    CAI    HAI     120.000    3.000
 BS2      CAV    CAI    CAC     120.000    3.000
 BS2      HAI    CAI    CAC     120.000    3.000
 BS2      CAI    CAC    HAC     120.000    3.000
 BS2      CAI    CAC    CAA     120.000    3.000
 BS2      HAC    CAC    CAA     120.000    3.000
 BS2      CAC    CAA    HAA     120.000    3.000
 BS2      CAC    CAA    CAB     120.000    3.000
 BS2      HAA    CAA    CAB     120.000    3.000
 BS2      CAA    CAB    HAB     120.000    3.000
 BS2      CAA    CAB    CAH     120.000    3.000
 BS2      HAB    CAB    CAH     120.000    3.000
 BS2      CAB    CAH    HAH     120.000    3.000
 BS2      CAB    CAH    CAV     120.000    3.000
 BS2      HAH    CAH    CAV     120.000    3.000
 BS2      NBE    CBC    HBC     109.500    3.000
 BS2      NBE    CBC    CAQ     109.500    3.000
 BS2      NBE    CBC    CAT     109.500    3.000
 BS2      HBC    CBC    CAQ     108.340    3.000
 BS2      HBC    CBC    CAT     108.340    3.000
 BS2      CAQ    CBC    CAT     109.470    3.000
 BS2      CBC    CAQ    HAQ1    109.470    3.000
 BS2      CBC    CAQ    HAQ2    109.470    3.000
 BS2      CBC    CAQ    CAP     111.000    3.000
 BS2      HAQ1   CAQ    HAQ2    107.900    3.000
 BS2      HAQ1   CAQ    CAP     109.470    3.000
 BS2      HAQ2   CAQ    CAP     109.470    3.000
 BS2      CAQ    CAP    HAP2    109.470    3.000
 BS2      CAQ    CAP    HAP1    109.470    3.000
 BS2      CAQ    CAP    CBB     111.000    3.000
 BS2      HAP2   CAP    HAP1    107.900    3.000
 BS2      HAP2   CAP    CBB     109.470    3.000
 BS2      HAP1   CAP    CBB     109.470    3.000
 BS2      CBC    CAT    HAT2    109.470    3.000
 BS2      CBC    CAT    HAT1    109.470    3.000
 BS2      CBC    CAT    CBA     111.000    3.000
 BS2      HAT2   CAT    HAT1    107.900    3.000
 BS2      HAT2   CAT    CBA     109.470    3.000
 BS2      HAT1   CAT    CBA     109.470    3.000
 BS2      NBE    CBB    HBB     109.500    3.000
 BS2      NBE    CBB    CAS     109.500    3.000
 BS2      NBE    CBB    CAP     109.500    3.000
 BS2      HBB    CBB    CAS     108.340    3.000
 BS2      HBB    CBB    CAP     108.340    3.000
 BS2      CAS    CBB    CAP     109.470    3.000
 BS2      CBB    CAS    HAS1    109.470    3.000
 BS2      CBB    CAS    HAS2    109.470    3.000
 BS2      CBB    CAS    CBA     111.000    3.000
 BS2      HAS1   CAS    HAS2    107.900    3.000
 BS2      HAS1   CAS    CBA     109.470    3.000
 BS2      HAS2   CAS    CBA     109.470    3.000
 BS2      CAS    CBA    HBA     108.340    3.000
 BS2      CAS    CBA    OAU     109.470    3.000
 BS2      CAS    CBA    CAT     109.470    3.000
 BS2      HBA    CBA    OAU     109.470    3.000
 BS2      HBA    CBA    CAT     108.340    3.000
 BS2      OAU    CBA    CAT     109.470    3.000
 BS2      CBA    OAU    CBD     111.800    3.000
 BS2      OAU    CBD    HBD     109.470    3.000
 BS2      OAU    CBD    CAY     109.470    3.000
 BS2      OAU    CBD    CAZ     109.470    3.000
 BS2      HBD    CBD    CAY     109.470    3.000
 BS2      HBD    CBD    CAZ     109.470    3.000
 BS2      CAY    CBD    CAZ     109.500    3.000
 BS2      CBD    CAY    CAL     120.000    3.000
 BS2      CBD    CAY    CAW     120.000    3.000
 BS2      CAL    CAY    CAW     120.000    3.000
 BS2      CBD    CAZ    CAM     120.000    3.000
 BS2      CBD    CAZ    CAX     120.000    3.000
 BS2      CAM    CAZ    CAX     120.000    3.000
 BS2      CAZ    CAM    HAM     120.000    3.000
 BS2      CAZ    CAM    CAG     120.000    3.000
 BS2      HAM    CAM    CAG     120.000    3.000
 BS2      CAM    CAG    HAG     120.000    3.000
 BS2      CAM    CAG    CAE     120.000    3.000
 BS2      HAG    CAG    CAE     120.000    3.000
 BS2      CAG    CAE    HAE     120.000    3.000
 BS2      CAG    CAE    CAK     120.000    3.000
 BS2      HAE    CAE    CAK     120.000    3.000
 BS2      CAE    CAK    HAK     120.000    3.000
 BS2      CAE    CAK    CAX     120.000    3.000
 BS2      HAK    CAK    CAX     120.000    3.000
 BS2      CAZ    CAX    CAO     120.000    3.000
 BS2      CAZ    CAX    CAK     120.000    3.000
 BS2      CAO    CAX    CAK     120.000    3.000
 BS2      CAX    CAO    HAO1    109.470    3.000
 BS2      CAX    CAO    HAO2    109.470    3.000
 BS2      CAX    CAO    CAN     109.470    3.000
 BS2      HAO1   CAO    HAO2    107.900    3.000
 BS2      HAO1   CAO    CAN     109.470    3.000
 BS2      HAO2   CAO    CAN     109.470    3.000
 BS2      CAO    CAN    HAN1    109.470    3.000
 BS2      CAO    CAN    HAN2    109.470    3.000
 BS2      CAO    CAN    CAW     109.470    3.000
 BS2      HAN1   CAN    HAN2    107.900    3.000
 BS2      HAN1   CAN    CAW     109.470    3.000
 BS2      HAN2   CAN    CAW     109.470    3.000
 BS2      CAN    CAW    CAJ     120.000    3.000
 BS2      CAN    CAW    CAY     120.000    3.000
 BS2      CAJ    CAW    CAY     120.000    3.000
 BS2      CAW    CAJ    HAJ     120.000    3.000
 BS2      CAW    CAJ    CAD     120.000    3.000
 BS2      HAJ    CAJ    CAD     120.000    3.000
 BS2      CAJ    CAD    HAD     120.000    3.000
 BS2      CAJ    CAD    CAF     120.000    3.000
 BS2      HAD    CAD    CAF     120.000    3.000
 BS2      CAD    CAF    HAF     120.000    3.000
 BS2      CAD    CAF    CAL     120.000    3.000
 BS2      HAF    CAF    CAL     120.000    3.000
 BS2      CAF    CAL    HAL     120.000    3.000
 BS2      CAF    CAL    CAY     120.000    3.000
 BS2      HAL    CAL    CAY     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
 BS2      var_1    HBE    NBE    CAR    CAV      -51.974   20.000   1
 BS2      var_2    NBE    CAR    CAV    CAI      -90.306   20.000   2
 BS2      CONST_1  CAR    CAV    CAH    CAB      180.000    0.000   0
 BS2      CONST_2  CAR    CAV    CAI    CAC      180.000    0.000   0
 BS2      CONST_3  CAV    CAI    CAC    CAA        0.000    0.000   0
 BS2      CONST_4  CAI    CAC    CAA    CAB        0.000    0.000   0
 BS2      CONST_5  CAC    CAA    CAB    CAH        0.000    0.000   0
 BS2      CONST_6  CAA    CAB    CAH    CAV        0.000    0.000   0
 BS2      var_3    HBE    NBE    CBC    CAT      -60.000   20.000   1
 BS2      var_4    NBE    CBC    CAQ    CAP       25.175   20.000   3
 BS2      var_5    CBC    CAQ    CAP    CBB        0.021   20.000   3
 BS2      var_6    NBE    CBC    CAT    CBA      -60.000   20.000   3
 BS2      var_7    HBE    NBE    CBB    CAS       60.000   20.000   1
 BS2      var_8    NBE    CBB    CAP    CAQ      -25.216   20.000   3
 BS2      var_9    NBE    CBB    CAS    CBA       60.000   20.000   3
 BS2      var_10   CBB    CAS    CBA    OAU       60.000   20.000   3
 BS2      var_11   CAS    CBA    CAT    CBC       60.000   20.000   3
 BS2      var_12   CAS    CBA    OAU    CBD      124.999   20.000   1
 BS2      var_13   CBA    OAU    CBD    CAZ      -69.721   20.000   1
 BS2      var_14   OAU    CBD    CAY    CAL       62.978   20.000   1
 BS2      CONST_7  CBD    CAY    CAL    CAF      180.000    0.000   0
 BS2      CONST_8  CBD    CAY    CAW    CAN        0.000    0.000   0
 BS2      var_15   OAU    CBD    CAZ    CAX      128.293   20.000   1
 BS2      CONST_9  CBD    CAZ    CAM    CAG      180.000    0.000   0
 BS2      CONST_10 CAZ    CAM    CAG    CAE        0.000    0.000   0
 BS2      CONST_11 CAM    CAG    CAE    CAK        0.000    0.000   0
 BS2      CONST_12 CAG    CAE    CAK    CAX        0.000    0.000   0
 BS2      CONST_13 CBD    CAZ    CAX    CAO        0.000    0.000   0
 BS2      CONST_14 CAZ    CAX    CAK    CAE        0.000    0.000   0
 BS2      var_16   CAZ    CAX    CAO    CAN      -46.050   20.000   2
 BS2      var_17   CAX    CAO    CAN    CAW       61.593   20.000   3
 BS2      var_18   CAO    CAN    CAW    CAJ      136.351   20.000   2
 BS2      CONST_15 CAN    CAW    CAJ    CAD      180.000    0.000   0
 BS2      CONST_16 CAW    CAJ    CAD    CAF        0.000    0.000   0
 BS2      CONST_17 CAJ    CAD    CAF    CAL        0.000    0.000   0
 BS2      CONST_18 CAD    CAF    CAL    CAY        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
 BS2      chir_01  CBD    CAY    CAZ    OAU       positiv
 BS2      chir_02  CBA    OAU    CAT    CAS       positiv
 BS2      chir_03  CBB    CAS    CAP    NBE       negativ
 BS2      chir_04  CBC    CAT    CAQ    NBE       positiv
 BS2      chir_05  NBE    CBB    CBC    CAR       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
 BS2      plan-1    CAY       0.020
 BS2      plan-1    CAL       0.020
 BS2      plan-1    CAW       0.020
 BS2      plan-1    CBD       0.020
 BS2      plan-1    CAF       0.020
 BS2      plan-1    CAD       0.020
 BS2      plan-1    CAJ       0.020
 BS2      plan-1    HAL       0.020
 BS2      plan-1    HAF       0.020
 BS2      plan-1    HAD       0.020
 BS2      plan-1    HAJ       0.020
 BS2      plan-1    CAN       0.020
 BS2      plan-2    CAX       0.020
 BS2      plan-2    CAO       0.020
 BS2      plan-2    CAK       0.020
 BS2      plan-2    CAZ       0.020
 BS2      plan-2    CAE       0.020
 BS2      plan-2    CAG       0.020
 BS2      plan-2    CAM       0.020
 BS2      plan-2    HAK       0.020
 BS2      plan-2    HAE       0.020
 BS2      plan-2    HAG       0.020
 BS2      plan-2    HAM       0.020
 BS2      plan-2    CBD       0.020
 BS2      plan-3    CAV       0.020
 BS2      plan-3    CAR       0.020
 BS2      plan-3    CAH       0.020
 BS2      plan-3    CAI       0.020
 BS2      plan-3    CAB       0.020
 BS2      plan-3    CAA       0.020
 BS2      plan-3    CAC       0.020
 BS2      plan-3    HAH       0.020
 BS2      plan-3    HAB       0.020
 BS2      plan-3    HAA       0.020
 BS2      plan-3    HAC       0.020
 BS2      plan-3    HAI       0.020
# ------------------------------------------------------
