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
3BS      3BS '3-chloro-4-{[(1-hydroxy-2,2,6,6-tetr' non-polymer        51  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BS
#
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
 3BS           OAA    O    OS        0.000      0.000    0.000    0.000
 3BS           SAC    S    ST        0.000     -0.880    1.106    0.149
 3BS           OAI    O    OS        0.000     -0.710    2.105    1.147
 3BS           NAB    N    NH2       0.000     -0.889    1.895   -1.306
 3BS           HNAA   H    H         0.000     -1.493    1.585   -2.065
 3BS           HNAB   H    H         0.000     -0.290    2.704   -1.465
 3BS           CAD    C    CR6       0.000     -2.490    0.432    0.388
 3BS           CAE    C    CR16      0.000     -2.780   -0.841   -0.068
 3BS           HAE    H    H         0.000     -2.017   -1.421   -0.572
 3BS           CAF    C    CR6       0.000     -4.042   -1.372    0.117
 3BS           CLAG   CL   CL        0.000     -4.405   -2.970   -0.456
 3BS           CAJ    C    CR16      0.000     -3.463    1.179    1.027
 3BS           HAJ    H    H         0.000     -3.233    2.177    1.379
 3BS           CAK    C    CR16      0.000     -4.726    0.654    1.216
 3BS           HAK    H    H         0.000     -5.487    1.240    1.717
 3BS           CAL    C    CR6       0.000     -5.020   -0.626    0.764
 3BS           NAM    N    NH1       0.000     -6.300   -1.160    0.954
 3BS           HNAM   H    H         0.000     -6.407   -2.096    1.319
 3BS           CAN    C    C         0.000     -7.388   -0.426    0.649
 3BS           SAT    S    S1        0.000     -7.210    1.197    0.135
 3BS           NAO    N    NH1       0.000     -8.617   -0.971    0.749
 3BS           HNAO   H    H         0.000     -8.721   -1.929    1.053
 3BS           CAP    C    CH1       0.000     -9.804   -0.172    0.417
 3BS           HAP    H    H         0.000     -9.640    0.878    0.700
 3BS           CAQ    C    CH2       0.000    -11.012   -0.732    1.165
 3BS           HAQA   H    H         0.000    -10.824   -0.670    2.239
 3BS           HAQ    H    H         0.000    -11.153   -1.777    0.881
 3BS           CAU    C    CH2       0.000    -10.072   -0.271   -1.085
 3BS           HAU    H    H         0.000    -10.222   -1.319   -1.351
 3BS           HAUA   H    H         0.000     -9.209    0.121   -1.627
 3BS           CAW    C    CT        0.000    -11.316    0.534   -1.456
 3BS           CAV    C    CH3       0.000    -10.979    2.030   -1.443
 3BS           HAVB   H    H         0.000    -10.146    2.212   -2.072
 3BS           HAVA   H    H         0.000    -11.812    2.584   -1.793
 3BS           HAV    H    H         0.000    -10.746    2.333   -0.454
 3BS           CAZ    C    CH3       0.000    -11.693    0.163   -2.907
 3BS           HAZB   H    H         0.000    -10.876    0.366   -3.552
 3BS           HAZA   H    H         0.000    -11.934   -0.868   -2.962
 3BS           HAZ    H    H         0.000    -12.532    0.735   -3.215
 3BS           NAX    N    NT        0.000    -12.450    0.245   -0.605
 3BS           OAY    O    OH1       0.000    -13.328   -0.774   -1.182
 3BS           HOAY   H    H         0.000    -13.423   -0.618   -2.131
 3BS           CAR    C    CT        0.000    -12.268    0.065    0.820
 3BS           CAH    C    CH3       0.000    -13.482   -0.718    1.368
 3BS           HAHB   H    H         0.000    -14.376   -0.192    1.146
 3BS           HAHA   H    H         0.000    -13.521   -1.678    0.918
 3BS           HAH    H    H         0.000    -13.393   -0.828    2.419
 3BS           CAS    C    CH3       0.000    -12.234    1.415    1.548
 3BS           HASB   H    H         0.000    -13.105    1.970    1.309
 3BS           HASA   H    H         0.000    -12.196    1.254    2.595
 3BS           HAS    H    H         0.000    -11.377    1.960    1.246
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
 3BS      OAA    n/a    SAC    START
 3BS      SAC    OAA    CAD    .
 3BS      OAI    SAC    .      .
 3BS      NAB    SAC    HNAB   .
 3BS      HNAA   NAB    .      .
 3BS      HNAB   NAB    .      .
 3BS      CAD    SAC    CAJ    .
 3BS      CAE    CAD    CAF    .
 3BS      HAE    CAE    .      .
 3BS      CAF    CAE    CLAG   .
 3BS      CLAG   CAF    .      .
 3BS      CAJ    CAD    CAK    .
 3BS      HAJ    CAJ    .      .
 3BS      CAK    CAJ    CAL    .
 3BS      HAK    CAK    .      .
 3BS      CAL    CAK    NAM    .
 3BS      NAM    CAL    CAN    .
 3BS      HNAM   NAM    .      .
 3BS      CAN    NAM    NAO    .
 3BS      SAT    CAN    .      .
 3BS      NAO    CAN    CAP    .
 3BS      HNAO   NAO    .      .
 3BS      CAP    NAO    CAU    .
 3BS      HAP    CAP    .      .
 3BS      CAQ    CAP    HAQ    .
 3BS      HAQA   CAQ    .      .
 3BS      HAQ    CAQ    .      .
 3BS      CAU    CAP    CAW    .
 3BS      HAU    CAU    .      .
 3BS      HAUA   CAU    .      .
 3BS      CAW    CAU    NAX    .
 3BS      CAV    CAW    HAV    .
 3BS      HAVB   CAV    .      .
 3BS      HAVA   CAV    .      .
 3BS      HAV    CAV    .      .
 3BS      CAZ    CAW    HAZ    .
 3BS      HAZB   CAZ    .      .
 3BS      HAZA   CAZ    .      .
 3BS      HAZ    CAZ    .      .
 3BS      NAX    CAW    CAR    .
 3BS      OAY    NAX    HOAY   .
 3BS      HOAY   OAY    .      .
 3BS      CAR    NAX    CAS    .
 3BS      CAH    CAR    HAH    .
 3BS      HAHB   CAH    .      .
 3BS      HAHA   CAH    .      .
 3BS      HAH    CAH    .      .
 3BS      CAS    CAR    HAS    .
 3BS      HASB   CAS    .      .
 3BS      HASA   CAS    .      .
 3BS      HAS    CAS    .      END
 3BS      CAQ    CAR    .    ADD
 3BS      CAL    CAF    .    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
 3BS      CAQ    CAR       single      1.524    0.020
 3BS      CAQ    CAP       single      1.524    0.020
 3BS      CAS    CAR       single      1.524    0.020
 3BS      CAH    CAR       single      1.524    0.020
 3BS      CAR    NAX       single      1.472    0.020
 3BS      OAY    NAX       single      1.460    0.020
 3BS      NAX    CAW       single      1.472    0.020
 3BS      CAV    CAW       single      1.524    0.020
 3BS      CAZ    CAW       single      1.524    0.020
 3BS      CAW    CAU       single      1.524    0.020
 3BS      CAU    CAP       single      1.524    0.020
 3BS      CAP    NAO       single      1.450    0.020
 3BS      NAO    CAN       single      1.330    0.020
 3BS      SAT    CAN       double      1.565    0.020
 3BS      CAN    NAM       single      1.330    0.020
 3BS      NAM    CAL       single      1.350    0.020
 3BS      CAL    CAF       double      1.487    0.020
 3BS      CAL    CAK       single      1.390    0.020
 3BS      CAF    CAE       single      1.390    0.020
 3BS      CLAG   CAF       single      1.795    0.020
 3BS      CAE    CAD       double      1.390    0.020
 3BS      CAK    CAJ       double      1.390    0.020
 3BS      CAJ    CAD       single      1.390    0.020
 3BS      CAD    SAC       single      1.595    0.020
 3BS      OAI    SAC       double      1.436    0.020
 3BS      SAC    OAA       double      1.436    0.020
 3BS      NAB    SAC       single      1.600    0.020
 3BS      HAQ    CAQ       single      1.092    0.020
 3BS      HAQA   CAQ       single      1.092    0.020
 3BS      HAS    CAS       single      1.059    0.020
 3BS      HASA   CAS       single      1.059    0.020
 3BS      HASB   CAS       single      1.059    0.020
 3BS      HAH    CAH       single      1.059    0.020
 3BS      HAHA   CAH       single      1.059    0.020
 3BS      HAHB   CAH       single      1.059    0.020
 3BS      HOAY   OAY       single      0.967    0.020
 3BS      HAV    CAV       single      1.059    0.020
 3BS      HAVA   CAV       single      1.059    0.020
 3BS      HAVB   CAV       single      1.059    0.020
 3BS      HAZ    CAZ       single      1.059    0.020
 3BS      HAZA   CAZ       single      1.059    0.020
 3BS      HAZB   CAZ       single      1.059    0.020
 3BS      HAU    CAU       single      1.092    0.020
 3BS      HAUA   CAU       single      1.092    0.020
 3BS      HAP    CAP       single      1.099    0.020
 3BS      HNAO   NAO       single      1.010    0.020
 3BS      HNAM   NAM       single      1.010    0.020
 3BS      HAE    CAE       single      1.083    0.020
 3BS      HAK    CAK       single      1.083    0.020
 3BS      HAJ    CAJ       single      1.083    0.020
 3BS      HNAB   NAB       single      1.010    0.020
 3BS      HNAA   NAB       single      1.010    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
 3BS      OAA    SAC    OAI     109.500    3.000
 3BS      OAA    SAC    NAB     109.500    3.000
 3BS      OAA    SAC    CAD     109.500    3.000
 3BS      OAI    SAC    NAB     109.500    3.000
 3BS      OAI    SAC    CAD     109.500    3.000
 3BS      NAB    SAC    CAD     109.500    3.000
 3BS      SAC    NAB    HNAA    120.000    3.000
 3BS      SAC    NAB    HNAB    120.000    3.000
 3BS      HNAA   NAB    HNAB    120.000    3.000
 3BS      SAC    CAD    CAE     120.000    3.000
 3BS      SAC    CAD    CAJ     120.000    3.000
 3BS      CAE    CAD    CAJ     120.000    3.000
 3BS      CAD    CAE    HAE     120.000    3.000
 3BS      CAD    CAE    CAF     120.000    3.000
 3BS      HAE    CAE    CAF     120.000    3.000
 3BS      CAE    CAF    CLAG    120.000    3.000
 3BS      CAE    CAF    CAL     120.000    3.000
 3BS      CLAG   CAF    CAL     120.000    3.000
 3BS      CAD    CAJ    HAJ     120.000    3.000
 3BS      CAD    CAJ    CAK     120.000    3.000
 3BS      HAJ    CAJ    CAK     120.000    3.000
 3BS      CAJ    CAK    HAK     120.000    3.000
 3BS      CAJ    CAK    CAL     120.000    3.000
 3BS      HAK    CAK    CAL     120.000    3.000
 3BS      CAK    CAL    NAM     120.000    3.000
 3BS      CAK    CAL    CAF     120.000    3.000
 3BS      NAM    CAL    CAF     120.000    3.000
 3BS      CAL    NAM    HNAM    120.000    3.000
 3BS      CAL    NAM    CAN     120.000    3.000
 3BS      HNAM   NAM    CAN     120.000    3.000
 3BS      NAM    CAN    SAT     120.000    3.000
 3BS      NAM    CAN    NAO     120.000    3.000
 3BS      SAT    CAN    NAO     120.000    3.000
 3BS      CAN    NAO    HNAO    120.000    3.000
 3BS      CAN    NAO    CAP     121.500    3.000
 3BS      HNAO   NAO    CAP     118.500    3.000
 3BS      NAO    CAP    HAP     108.550    3.000
 3BS      NAO    CAP    CAQ     110.000    3.000
 3BS      NAO    CAP    CAU     110.000    3.000
 3BS      HAP    CAP    CAQ     108.340    3.000
 3BS      HAP    CAP    CAU     108.340    3.000
 3BS      CAQ    CAP    CAU     109.470    3.000
 3BS      CAP    CAQ    HAQA    109.470    3.000
 3BS      CAP    CAQ    HAQ     109.470    3.000
 3BS      CAP    CAQ    CAR     111.000    3.000
 3BS      HAQA   CAQ    HAQ     107.900    3.000
 3BS      HAQA   CAQ    CAR     109.470    3.000
 3BS      HAQ    CAQ    CAR     109.470    3.000
 3BS      CAP    CAU    HAU     109.470    3.000
 3BS      CAP    CAU    HAUA    109.470    3.000
 3BS      CAP    CAU    CAW     111.000    3.000
 3BS      HAU    CAU    HAUA    107.900    3.000
 3BS      HAU    CAU    CAW     109.470    3.000
 3BS      HAUA   CAU    CAW     109.470    3.000
 3BS      CAU    CAW    CAV     111.000    3.000
 3BS      CAU    CAW    CAZ     111.000    3.000
 3BS      CAU    CAW    NAX     109.500    3.000
 3BS      CAV    CAW    CAZ     111.000    3.000
 3BS      CAV    CAW    NAX     109.500    3.000
 3BS      CAZ    CAW    NAX     109.500    3.000
 3BS      CAW    CAV    HAVB    109.470    3.000
 3BS      CAW    CAV    HAVA    109.470    3.000
 3BS      CAW    CAV    HAV     109.470    3.000
 3BS      HAVB   CAV    HAVA    109.470    3.000
 3BS      HAVB   CAV    HAV     109.470    3.000
 3BS      HAVA   CAV    HAV     109.470    3.000
 3BS      CAW    CAZ    HAZB    109.470    3.000
 3BS      CAW    CAZ    HAZA    109.470    3.000
 3BS      CAW    CAZ    HAZ     109.470    3.000
 3BS      HAZB   CAZ    HAZA    109.470    3.000
 3BS      HAZB   CAZ    HAZ     109.470    3.000
 3BS      HAZA   CAZ    HAZ     109.470    3.000
 3BS      CAW    NAX    OAY     109.500    3.000
 3BS      CAW    NAX    CAR     109.500    3.000
 3BS      OAY    NAX    CAR     109.500    3.000
 3BS      NAX    OAY    HOAY    109.470    3.000
 3BS      NAX    CAR    CAH     109.500    3.000
 3BS      NAX    CAR    CAS     109.500    3.000
 3BS      NAX    CAR    CAQ     109.500    3.000
 3BS      CAH    CAR    CAS     111.000    3.000
 3BS      CAH    CAR    CAQ     111.000    3.000
 3BS      CAS    CAR    CAQ     111.000    3.000
 3BS      CAR    CAH    HAHB    109.470    3.000
 3BS      CAR    CAH    HAHA    109.470    3.000
 3BS      CAR    CAH    HAH     109.470    3.000
 3BS      HAHB   CAH    HAHA    109.470    3.000
 3BS      HAHB   CAH    HAH     109.470    3.000
 3BS      HAHA   CAH    HAH     109.470    3.000
 3BS      CAR    CAS    HASB    109.470    3.000
 3BS      CAR    CAS    HASA    109.470    3.000
 3BS      CAR    CAS    HAS     109.470    3.000
 3BS      HASB   CAS    HASA    109.470    3.000
 3BS      HASB   CAS    HAS     109.470    3.000
 3BS      HASA   CAS    HAS     109.470    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
 3BS      var_1    OAA    SAC    NAB    HNAB     -96.488   20.000   1
 3BS      var_2    OAA    SAC    CAD    CAJ      156.682   20.000   1
 3BS      CONST_1  SAC    CAD    CAE    CAF      180.000    0.000   0
 3BS      CONST_2  CAD    CAE    CAF    CLAG     180.000    0.000   0
 3BS      CONST_3  SAC    CAD    CAJ    CAK      180.000    0.000   0
 3BS      CONST_4  CAD    CAJ    CAK    CAL        0.000    0.000   0
 3BS      CONST_5  CAJ    CAK    CAL    NAM      180.000    0.000   0
 3BS      CONST_6  CAK    CAL    CAF    CAE        0.000    0.000   0
 3BS      var_3    CAK    CAL    NAM    CAN       47.374   20.000   1
 3BS      CONST_7  CAL    NAM    CAN    NAO      180.000    0.000   0
 3BS      CONST_8  NAM    CAN    NAO    CAP      180.000    0.000   0
 3BS      var_4    CAN    NAO    CAP    CAU       86.399   20.000   3
 3BS      var_5    NAO    CAP    CAQ    CAR      180.000   20.000   3
 3BS      var_6    CAP    CAQ    CAR    NAX       60.000   20.000   1
 3BS      var_7    NAO    CAP    CAU    CAW      180.000   20.000   3
 3BS      var_8    CAP    CAU    CAW    NAX      -60.000   20.000   1
 3BS      var_9    CAU    CAW    CAV    HAV      -65.622   20.000   1
 3BS      var_10   CAU    CAW    CAZ    HAZ     -177.616   20.000   1
 3BS      var_11   CAU    CAW    NAX    CAR       30.000   20.000   1
 3BS      var_12   CAW    NAX    OAY    HOAY     -41.063   20.000   1
 3BS      var_13   CAW    NAX    CAR    CAS       90.000   20.000   1
 3BS      var_14   NAX    CAR    CAH    HAH     -177.661   20.000   1
 3BS      var_15   NAX    CAR    CAS    HAS      -65.570   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
 3BS      chir_01  CAR    CAQ    CAS    CAH       positiv
 3BS      chir_02  NAX    CAR    OAY    CAW       positiv
 3BS      chir_03  CAW    NAX    CAV    CAZ       positiv
 3BS      chir_04  CAP    CAQ    CAU    NAO       positiv
 3BS      chir_05  SAC    CAD    OAI    OAA       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
 3BS      plan-1    NAO       0.020
 3BS      plan-1    CAP       0.020
 3BS      plan-1    CAN       0.020
 3BS      plan-1    HNAO      0.020
 3BS      plan-2    CAN       0.020
 3BS      plan-2    NAO       0.020
 3BS      plan-2    SAT       0.020
 3BS      plan-2    NAM       0.020
 3BS      plan-2    HNAO      0.020
 3BS      plan-2    HNAM      0.020
 3BS      plan-3    NAM       0.020
 3BS      plan-3    CAN       0.020
 3BS      plan-3    CAL       0.020
 3BS      plan-3    HNAM      0.020
 3BS      plan-4    CAL       0.020
 3BS      plan-4    NAM       0.020
 3BS      plan-4    CAF       0.020
 3BS      plan-4    CAK       0.020
 3BS      plan-4    CAE       0.020
 3BS      plan-4    CAJ       0.020
 3BS      plan-4    CAD       0.020
 3BS      plan-4    CLAG      0.020
 3BS      plan-4    HAE       0.020
 3BS      plan-4    HAK       0.020
 3BS      plan-4    HAJ       0.020
 3BS      plan-4    SAC       0.020
 3BS      plan-4    HNAM      0.020
 3BS      plan-5    NAB       0.020
 3BS      plan-5    SAC       0.020
 3BS      plan-5    HNAB      0.020
 3BS      plan-5    HNAA      0.020
# ------------------------------------------------------
