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
CW1      CW1 'Cotylenin A                         ' non-polymer        98  46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CW1
#
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
 CW1           OAH    O    O         0.000      0.000    0.000    0.000
 CW1           CAL    C    C1        0.000     -0.839    0.624    0.607
 CW1           HAL    H    H         0.000     -0.912    0.527    1.677
 CW1           OAX    O    O2        0.000     -1.679    1.437   -0.053
 CW1           CAN    C    CH2       0.000     -2.660    2.155    0.739
 CW1           HAN    H    H         0.000     -2.147    2.789    1.466
 CW1           HANA   H    H         0.000     -3.296    1.440    1.266
 CW1           CAQ    C    CH2       0.000     -3.522    3.025   -0.180
 CW1           HAQ    H    H         0.000     -4.033    2.390   -0.907
 CW1           HAQA   H    H         0.000     -2.885    3.738   -0.707
 CW1           CBR    C    CT        0.000     -4.555    3.781    0.656
 CW1           CAG    C    CH3       0.000     -3.865    4.674    1.688
 CW1           HAGB   H    H         0.000     -4.596    5.179    2.264
 CW1           HAGA   H    H         0.000     -3.263    4.079    2.325
 CW1           HAG    H    H         0.000     -3.256    5.384    1.190
 CW1           CBM    C    CH1       0.000     -5.495    4.624   -0.263
 CW1           HBM    H    H         0.000     -5.126    5.620   -0.545
 CW1           OBB    O    O2        0.000     -6.721    4.596    0.554
 CW1           OAZ    O    O2        0.000     -5.837    3.734   -1.363
 CW1           CBN    C    CH1       0.000     -6.678    2.703   -0.764
 CW1           HBN    H    H         0.000     -6.247    1.699   -0.875
 CW1           CBT    C    CT        0.000     -6.746    3.150    0.713
 CW1           OBC    O    O2        0.000     -5.464    2.856    1.304
 CW1           CBI    C    CH1       0.000     -8.071    2.808   -1.390
 CW1           HBI    H    H         0.000     -8.377    3.862   -1.434
 CW1           OAI    O    OH1       0.000     -8.043    2.263   -2.710
 CW1           HOAI   H    H         0.000     -8.924    2.330   -3.104
 CW1           CBL    C    CH1       0.000     -9.065    2.021   -0.531
 CW1           HBL    H    H         0.000    -10.059    2.052   -0.999
 CW1           OAY    O    O2        0.000     -9.131    2.606    0.766
 CW1           CBK    C    CH1       0.000     -7.911    2.647    1.490
 CW1           HBK    H    H         0.000     -8.050    3.296    2.366
 CW1           CAT    C    CH2       0.000     -7.594    1.234    1.983
 CW1           HAT    H    H         0.000     -6.553    1.189    2.310
 CW1           HATA   H    H         0.000     -7.749    0.522    1.169
 CW1           OAV    O    O2        0.000     -8.454    0.905    3.075
 CW1           CAA    C    CH3       0.000     -8.229   -0.396    3.620
 CW1           HAAB   H    H         0.000     -7.227   -0.472    3.955
 CW1           HAAA   H    H         0.000     -8.886   -0.557    4.436
 CW1           HAA    H    H         0.000     -8.408   -1.128    2.875
 CW1           OBA    O    O2        0.000     -8.631    0.664   -0.422
 CW1           CBQ    C    CH1       0.000     -9.543   -0.280   -0.962
 CW1           HBQ    H    H         0.000    -10.534    0.194   -0.999
 CW1           CBJ    C    CH1       0.000     -9.235   -0.816   -2.339
 CW1           HBJ    H    H         0.000     -9.699   -0.116   -3.048
 CW1           OAJ    O    OH1       0.000     -9.864   -2.084   -2.567
 CW1           HOAJ   H    H         0.000    -10.823   -1.987   -2.486
 CW1           CBH    C    CH1       0.000     -7.773   -0.853   -2.689
 CW1           HBH    H    H         0.000     -7.664   -0.082   -3.465
 CW1           CAE    C    CH3       0.000     -7.398   -2.157   -3.403
 CW1           HAEB   H    H         0.000     -8.172   -2.430   -4.074
 CW1           HAEA   H    H         0.000     -6.497   -2.020   -3.944
 CW1           HAE    H    H         0.000     -7.265   -2.928   -2.688
 CW1           CBP    C    CH1       0.000     -6.791   -0.455   -1.642
 CW1           HBP    H    H         0.000     -6.872    0.639   -1.580
 CW1           CAR    C    CH2       0.000     -5.332   -0.721   -2.100
 CW1           HAR    H    H         0.000     -5.080   -0.231   -3.043
 CW1           HARA   H    H         0.000     -5.088   -1.783   -2.166
 CW1           CAS    C    CH2       0.000     -4.531   -0.080   -0.958
 CW1           HAS    H    H         0.000     -4.337    0.975   -1.160
 CW1           HASA   H    H         0.000     -3.584   -0.601   -0.804
 CW1           CBS    C    CT        0.000     -5.397   -0.211    0.298
 CW1           OAK    O    OH1       0.000     -5.736    1.068    0.831
 CW1           HOAK   H    H         0.000     -5.193    1.245    1.611
 CW1           CAU    C    CH2       0.000     -4.680   -1.074    1.338
 CW1           HAU    H    H         0.000     -4.385   -2.022    0.883
 CW1           HAUA   H    H         0.000     -5.352   -1.267    2.176
 CW1           OAW    O    O2        0.000     -3.517   -0.387    1.806
 CW1           CAB    C    CH3       0.000     -2.771   -1.110    2.787
 CW1           HABB   H    H         0.000     -2.445   -2.030    2.375
 CW1           HABA   H    H         0.000     -1.930   -0.539    3.083
 CW1           HAB    H    H         0.000     -3.385   -1.298    3.629
 CW1           CBE    C    C         0.000     -6.650   -0.909   -0.233
 CW1           CAM    C    C1        0.000     -7.360   -1.657    0.567
 CW1           HAM    H    H         0.000     -7.042   -1.680    1.595
 CW1           CBO    C    CT        0.000     -8.555   -2.484    0.235
 CW1           CBF    C    C         0.000     -9.668   -1.547   -0.154
 CW1           CAF    C    CH3       0.000     -8.275   -3.615   -0.754
 CW1           HAFB   H    H         0.000     -7.252   -3.887   -0.699
 CW1           HAFA   H    H         0.000     -8.876   -4.453   -0.513
 CW1           HAF    H    H         0.000     -8.501   -3.290   -1.737
 CW1           CAP    C    CH2       0.000     -9.032   -3.113    1.568
 CW1           HAP    H    H         0.000     -8.860   -2.495    2.452
 CW1           HAPA   H    H         0.000     -8.663   -4.123    1.754
 CW1           CAO    C    CH2       0.000    -10.535   -3.164    1.263
 CW1           HAO    H    H         0.000    -11.130   -3.048    2.171
 CW1           HAOA   H    H         0.000    -10.809   -4.097    0.766
 CW1           CBD    C    C         0.000    -10.796   -2.004    0.337
 CW1           CBG    C    CH1       0.000    -12.161   -1.422    0.097
 CW1           HBG    H    H         0.000    -12.087   -0.606   -0.635
 CW1           CAC    C    CH3       0.000    -12.723   -0.880    1.412
 CW1           HACB   H    H         0.000    -13.717   -0.546    1.262
 CW1           HACA   H    H         0.000    -12.715   -1.646    2.144
 CW1           HAC    H    H         0.000    -12.127   -0.070    1.745
 CW1           CAD    C    CH3       0.000    -13.090   -2.511   -0.445
 CW1           HADB   H    H         0.000    -12.701   -2.887   -1.356
 CW1           HADA   H    H         0.000    -13.161   -3.298    0.260
 CW1           HAD    H    H         0.000    -14.052   -2.102   -0.615
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
 CW1      OAH    n/a    CAL    START
 CW1      CAL    OAH    OAX    .
 CW1      HAL    CAL    .      .
 CW1      OAX    CAL    CAN    .
 CW1      CAN    OAX    CAQ    .
 CW1      HAN    CAN    .      .
 CW1      HANA   CAN    .      .
 CW1      CAQ    CAN    CBR    .
 CW1      HAQ    CAQ    .      .
 CW1      HAQA   CAQ    .      .
 CW1      CBR    CAQ    CBM    .
 CW1      CAG    CBR    HAG    .
 CW1      HAGB   CAG    .      .
 CW1      HAGA   CAG    .      .
 CW1      HAG    CAG    .      .
 CW1      CBM    CBR    OAZ    .
 CW1      HBM    CBM    .      .
 CW1      OBB    CBM    .      .
 CW1      OAZ    CBM    CBN    .
 CW1      CBN    OAZ    CBI    .
 CW1      HBN    CBN    .      .
 CW1      CBT    CBN    OBC    .
 CW1      OBC    CBT    .      .
 CW1      CBI    CBN    CBL    .
 CW1      HBI    CBI    .      .
 CW1      OAI    CBI    HOAI   .
 CW1      HOAI   OAI    .      .
 CW1      CBL    CBI    OBA    .
 CW1      HBL    CBL    .      .
 CW1      OAY    CBL    CBK    .
 CW1      CBK    OAY    CAT    .
 CW1      HBK    CBK    .      .
 CW1      CAT    CBK    OAV    .
 CW1      HAT    CAT    .      .
 CW1      HATA   CAT    .      .
 CW1      OAV    CAT    CAA    .
 CW1      CAA    OAV    HAA    .
 CW1      HAAB   CAA    .      .
 CW1      HAAA   CAA    .      .
 CW1      HAA    CAA    .      .
 CW1      OBA    CBL    CBQ    .
 CW1      CBQ    OBA    CBJ    .
 CW1      HBQ    CBQ    .      .
 CW1      CBJ    CBQ    CBH    .
 CW1      HBJ    CBJ    .      .
 CW1      OAJ    CBJ    HOAJ   .
 CW1      HOAJ   OAJ    .      .
 CW1      CBH    CBJ    CBP    .
 CW1      HBH    CBH    .      .
 CW1      CAE    CBH    HAE    .
 CW1      HAEB   CAE    .      .
 CW1      HAEA   CAE    .      .
 CW1      HAE    CAE    .      .
 CW1      CBP    CBH    CBE    .
 CW1      HBP    CBP    .      .
 CW1      CAR    CBP    CAS    .
 CW1      HAR    CAR    .      .
 CW1      HARA   CAR    .      .
 CW1      CAS    CAR    CBS    .
 CW1      HAS    CAS    .      .
 CW1      HASA   CAS    .      .
 CW1      CBS    CAS    CAU    .
 CW1      OAK    CBS    HOAK   .
 CW1      HOAK   OAK    .      .
 CW1      CAU    CBS    OAW    .
 CW1      HAU    CAU    .      .
 CW1      HAUA   CAU    .      .
 CW1      OAW    CAU    CAB    .
 CW1      CAB    OAW    HAB    .
 CW1      HABB   CAB    .      .
 CW1      HABA   CAB    .      .
 CW1      HAB    CAB    .      .
 CW1      CBE    CBP    CAM    .
 CW1      CAM    CBE    CBO    .
 CW1      HAM    CAM    .      .
 CW1      CBO    CAM    CAP    .
 CW1      CBF    CBO    .      .
 CW1      CAF    CBO    HAF    .
 CW1      HAFB   CAF    .      .
 CW1      HAFA   CAF    .      .
 CW1      HAF    CAF    .      .
 CW1      CAP    CBO    CAO    .
 CW1      HAP    CAP    .      .
 CW1      HAPA   CAP    .      .
 CW1      CAO    CAP    CBD    .
 CW1      HAO    CAO    .      .
 CW1      HAOA   CAO    .      .
 CW1      CBD    CAO    CBG    .
 CW1      CBG    CBD    CAD    .
 CW1      HBG    CBG    .      .
 CW1      CAC    CBG    HAC    .
 CW1      HACB   CAC    .      .
 CW1      HACA   CAC    .      .
 CW1      HAC    CAC    .      .
 CW1      CAD    CBG    HAD    .
 CW1      HADB   CAD    .      .
 CW1      HADA   CAD    .      .
 CW1      HAD    CAD    .      END
 CW1      CBR    OBC    .    ADD
 CW1      CBT    CBK    .    ADD
 CW1      CBT    OBB    .    ADD
 CW1      CBQ    CBF    .    ADD
 CW1      CBF    CBD    .    ADD
 CW1      CBE    CBS    .    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
 CW1      CAL    OAH       double      1.220    0.020
 CW1      OAX    CAL       single      1.454    0.020
 CW1      CAN    OAX       single      1.426    0.020
 CW1      CAQ    CAN       single      1.524    0.020
 CW1      CBR    CAQ       single      1.524    0.020
 CW1      CAG    CBR       single      1.524    0.020
 CW1      CBR    OBC       single      1.426    0.020
 CW1      CBM    CBR       single      1.524    0.020
 CW1      OBC    CBT       single      1.426    0.020
 CW1      CBT    CBK       single      1.524    0.020
 CW1      CBT    OBB       single      1.426    0.020
 CW1      CBT    CBN       single      1.524    0.020
 CW1      CBK    OAY       single      1.426    0.020
 CW1      CAT    CBK       single      1.524    0.020
 CW1      OAY    CBL       single      1.426    0.020
 CW1      OAV    CAT       single      1.426    0.020
 CW1      CAA    OAV       single      1.426    0.020
 CW1      OBB    CBM       single      1.426    0.020
 CW1      OAZ    CBM       single      1.426    0.020
 CW1      CBN    OAZ       single      1.426    0.020
 CW1      CBI    CBN       single      1.524    0.020
 CW1      OAI    CBI       single      1.432    0.020
 CW1      CBL    CBI       single      1.524    0.020
 CW1      OBA    CBL       single      1.426    0.020
 CW1      CBQ    OBA       single      1.426    0.020
 CW1      CBQ    CBF       single      1.500    0.020
 CW1      CBJ    CBQ       single      1.524    0.020
 CW1      CBF    CBD       double      1.330    0.020
 CW1      CBF    CBO       single      1.507    0.020
 CW1      CBG    CBD       single      1.500    0.020
 CW1      CBD    CAO       single      1.510    0.020
 CW1      CAD    CBG       single      1.524    0.020
 CW1      CAC    CBG       single      1.524    0.020
 CW1      CAO    CAP       single      1.524    0.020
 CW1      CAP    CBO       single      1.524    0.020
 CW1      CAF    CBO       single      1.524    0.020
 CW1      CBO    CAM       single      1.510    0.020
 CW1      CAM    CBE       double      1.340    0.020
 CW1      CBE    CBS       single      1.507    0.020
 CW1      CBE    CBP       single      1.500    0.020
 CW1      CAU    CBS       single      1.524    0.020
 CW1      OAK    CBS       single      1.432    0.020
 CW1      CBS    CAS       single      1.524    0.020
 CW1      OAW    CAU       single      1.426    0.020
 CW1      CAB    OAW       single      1.426    0.020
 CW1      CAS    CAR       single      1.524    0.020
 CW1      CAR    CBP       single      1.524    0.020
 CW1      CBP    CBH       single      1.524    0.020
 CW1      CAE    CBH       single      1.524    0.020
 CW1      CBH    CBJ       single      1.524    0.020
 CW1      OAJ    CBJ       single      1.432    0.020
 CW1      HAL    CAL       single      1.077    0.020
 CW1      HAN    CAN       single      1.092    0.020
 CW1      HANA   CAN       single      1.092    0.020
 CW1      HAQ    CAQ       single      1.092    0.020
 CW1      HAQA   CAQ       single      1.092    0.020
 CW1      HAG    CAG       single      1.059    0.020
 CW1      HAGA   CAG       single      1.059    0.020
 CW1      HAGB   CAG       single      1.059    0.020
 CW1      HBK    CBK       single      1.099    0.020
 CW1      HAT    CAT       single      1.092    0.020
 CW1      HATA   CAT       single      1.092    0.020
 CW1      HAA    CAA       single      1.059    0.020
 CW1      HAAA   CAA       single      1.059    0.020
 CW1      HAAB   CAA       single      1.059    0.020
 CW1      HBM    CBM       single      1.099    0.020
 CW1      HBN    CBN       single      1.099    0.020
 CW1      HBI    CBI       single      1.099    0.020
 CW1      HOAI   OAI       single      0.967    0.020
 CW1      HBL    CBL       single      1.099    0.020
 CW1      HBQ    CBQ       single      1.099    0.020
 CW1      HBG    CBG       single      1.099    0.020
 CW1      HAD    CAD       single      1.059    0.020
 CW1      HADA   CAD       single      1.059    0.020
 CW1      HADB   CAD       single      1.059    0.020
 CW1      HAC    CAC       single      1.059    0.020
 CW1      HACA   CAC       single      1.059    0.020
 CW1      HACB   CAC       single      1.059    0.020
 CW1      HAO    CAO       single      1.092    0.020
 CW1      HAOA   CAO       single      1.092    0.020
 CW1      HAP    CAP       single      1.092    0.020
 CW1      HAPA   CAP       single      1.092    0.020
 CW1      HAF    CAF       single      1.059    0.020
 CW1      HAFA   CAF       single      1.059    0.020
 CW1      HAFB   CAF       single      1.059    0.020
 CW1      HAM    CAM       single      1.077    0.020
 CW1      HAU    CAU       single      1.092    0.020
 CW1      HAUA   CAU       single      1.092    0.020
 CW1      HAB    CAB       single      1.059    0.020
 CW1      HABA   CAB       single      1.059    0.020
 CW1      HABB   CAB       single      1.059    0.020
 CW1      HOAK   OAK       single      0.967    0.020
 CW1      HAS    CAS       single      1.092    0.020
 CW1      HASA   CAS       single      1.092    0.020
 CW1      HAR    CAR       single      1.092    0.020
 CW1      HARA   CAR       single      1.092    0.020
 CW1      HBP    CBP       single      1.099    0.020
 CW1      HBH    CBH       single      1.099    0.020
 CW1      HAE    CAE       single      1.059    0.020
 CW1      HAEA   CAE       single      1.059    0.020
 CW1      HAEB   CAE       single      1.059    0.020
 CW1      HBJ    CBJ       single      1.099    0.020
 CW1      HOAJ   OAJ       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
 CW1      OAH    CAL    HAL     123.000    3.000
 CW1      OAH    CAL    OAX     120.000    3.000
 CW1      HAL    CAL    OAX     120.000    3.000
 CW1      CAL    OAX    CAN     120.000    3.000
 CW1      OAX    CAN    HAN     109.470    3.000
 CW1      OAX    CAN    HANA    109.470    3.000
 CW1      OAX    CAN    CAQ     109.470    3.000
 CW1      HAN    CAN    HANA    107.900    3.000
 CW1      HAN    CAN    CAQ     109.470    3.000
 CW1      HANA   CAN    CAQ     109.470    3.000
 CW1      CAN    CAQ    HAQ     109.470    3.000
 CW1      CAN    CAQ    HAQA    109.470    3.000
 CW1      CAN    CAQ    CBR     111.000    3.000
 CW1      HAQ    CAQ    HAQA    107.900    3.000
 CW1      HAQ    CAQ    CBR     109.470    3.000
 CW1      HAQA   CAQ    CBR     109.470    3.000
 CW1      CAQ    CBR    CAG     111.000    3.000
 CW1      CAQ    CBR    CBM     111.000    3.000
 CW1      CAQ    CBR    OBC     109.470    3.000
 CW1      CAG    CBR    CBM     111.000    3.000
 CW1      CAG    CBR    OBC     109.470    3.000
 CW1      CBM    CBR    OBC     109.470    3.000
 CW1      CBR    CAG    HAGB    109.470    3.000
 CW1      CBR    CAG    HAGA    109.470    3.000
 CW1      CBR    CAG    HAG     109.470    3.000
 CW1      HAGB   CAG    HAGA    109.470    3.000
 CW1      HAGB   CAG    HAG     109.470    3.000
 CW1      HAGA   CAG    HAG     109.470    3.000
 CW1      CBR    CBM    HBM     108.340    3.000
 CW1      CBR    CBM    OBB     109.470    3.000
 CW1      CBR    CBM    OAZ     109.470    3.000
 CW1      HBM    CBM    OBB     109.470    3.000
 CW1      HBM    CBM    OAZ     109.470    3.000
 CW1      OBB    CBM    OAZ     109.470    3.000
 CW1      CBM    OBB    CBT     111.800    3.000
 CW1      CBM    OAZ    CBN     111.800    3.000
 CW1      OAZ    CBN    HBN     109.470    3.000
 CW1      OAZ    CBN    CBT     109.470    3.000
 CW1      OAZ    CBN    CBI     109.470    3.000
 CW1      HBN    CBN    CBT     108.340    3.000
 CW1      HBN    CBN    CBI     108.340    3.000
 CW1      CBT    CBN    CBI     111.000    3.000
 CW1      CBN    CBT    OBC     109.470    3.000
 CW1      CBN    CBT    CBK     111.000    3.000
 CW1      CBN    CBT    OBB     109.470    3.000
 CW1      CBK    CBT    OBB     109.470    3.000
 CW1      OBC    CBT    CBK     109.470    3.000
 CW1      OBC    CBT    OBB     109.500    3.000
 CW1      CBT    OBC    CBR     120.000    3.000
 CW1      CBN    CBI    HBI     108.340    3.000
 CW1      CBN    CBI    OAI     109.470    3.000
 CW1      CBN    CBI    CBL     111.000    3.000
 CW1      HBI    CBI    OAI     109.470    3.000
 CW1      HBI    CBI    CBL     108.340    3.000
 CW1      OAI    CBI    CBL     109.470    3.000
 CW1      CBI    OAI    HOAI    109.470    3.000
 CW1      CBI    CBL    HBL     108.340    3.000
 CW1      CBI    CBL    OAY     109.470    3.000
 CW1      CBI    CBL    OBA     109.470    3.000
 CW1      HBL    CBL    OAY     109.470    3.000
 CW1      HBL    CBL    OBA     109.470    3.000
 CW1      OAY    CBL    OBA     109.470    3.000
 CW1      CBL    OAY    CBK     111.800    3.000
 CW1      OAY    CBK    HBK     109.470    3.000
 CW1      OAY    CBK    CAT     109.470    3.000
 CW1      OAY    CBK    CBT     109.470    3.000
 CW1      HBK    CBK    CAT     108.340    3.000
 CW1      HBK    CBK    CBT     108.340    3.000
 CW1      CAT    CBK    CBT     111.000    3.000
 CW1      CBK    CAT    HAT     109.470    3.000
 CW1      CBK    CAT    HATA    109.470    3.000
 CW1      CBK    CAT    OAV     109.470    3.000
 CW1      HAT    CAT    HATA    107.900    3.000
 CW1      HAT    CAT    OAV     109.470    3.000
 CW1      HATA   CAT    OAV     109.470    3.000
 CW1      CAT    OAV    CAA     111.800    3.000
 CW1      OAV    CAA    HAAB    109.470    3.000
 CW1      OAV    CAA    HAAA    109.470    3.000
 CW1      OAV    CAA    HAA     109.470    3.000
 CW1      HAAB   CAA    HAAA    109.470    3.000
 CW1      HAAB   CAA    HAA     109.470    3.000
 CW1      HAAA   CAA    HAA     109.470    3.000
 CW1      CBL    OBA    CBQ     111.800    3.000
 CW1      OBA    CBQ    HBQ     109.470    3.000
 CW1      OBA    CBQ    CBJ     109.470    3.000
 CW1      OBA    CBQ    CBF     109.470    3.000
 CW1      HBQ    CBQ    CBJ     108.340    3.000
 CW1      HBQ    CBQ    CBF     108.810    3.000
 CW1      CBJ    CBQ    CBF     109.470    3.000
 CW1      CBQ    CBJ    HBJ     108.340    3.000
 CW1      CBQ    CBJ    OAJ     109.470    3.000
 CW1      CBQ    CBJ    CBH     111.000    3.000
 CW1      HBJ    CBJ    OAJ     109.470    3.000
 CW1      HBJ    CBJ    CBH     108.340    3.000
 CW1      OAJ    CBJ    CBH     109.470    3.000
 CW1      CBJ    OAJ    HOAJ    109.470    3.000
 CW1      CBJ    CBH    HBH     108.340    3.000
 CW1      CBJ    CBH    CAE     111.000    3.000
 CW1      CBJ    CBH    CBP     111.000    3.000
 CW1      HBH    CBH    CAE     108.340    3.000
 CW1      HBH    CBH    CBP     108.340    3.000
 CW1      CAE    CBH    CBP     111.000    3.000
 CW1      CBH    CAE    HAEB    109.470    3.000
 CW1      CBH    CAE    HAEA    109.470    3.000
 CW1      CBH    CAE    HAE     109.470    3.000
 CW1      HAEB   CAE    HAEA    109.470    3.000
 CW1      HAEB   CAE    HAE     109.470    3.000
 CW1      HAEA   CAE    HAE     109.470    3.000
 CW1      CBH    CBP    HBP     108.340    3.000
 CW1      CBH    CBP    CAR     111.000    3.000
 CW1      CBH    CBP    CBE     109.470    3.000
 CW1      HBP    CBP    CAR     108.340    3.000
 CW1      HBP    CBP    CBE     108.810    3.000
 CW1      CAR    CBP    CBE     109.470    3.000
 CW1      CBP    CAR    HAR     109.470    3.000
 CW1      CBP    CAR    HARA    109.470    3.000
 CW1      CBP    CAR    CAS     111.000    3.000
 CW1      HAR    CAR    HARA    107.900    3.000
 CW1      HAR    CAR    CAS     109.470    3.000
 CW1      HARA   CAR    CAS     109.470    3.000
 CW1      CAR    CAS    HAS     109.470    3.000
 CW1      CAR    CAS    HASA    109.470    3.000
 CW1      CAR    CAS    CBS     111.000    3.000
 CW1      HAS    CAS    HASA    107.900    3.000
 CW1      HAS    CAS    CBS     109.470    3.000
 CW1      HASA   CAS    CBS     109.470    3.000
 CW1      CAS    CBS    OAK     109.470    3.000
 CW1      CAS    CBS    CAU     111.000    3.000
 CW1      CAS    CBS    CBE     109.470    3.000
 CW1      OAK    CBS    CAU     109.470    3.000
 CW1      OAK    CBS    CBE     109.470    3.000
 CW1      CAU    CBS    CBE     109.470    3.000
 CW1      CBS    OAK    HOAK    109.470    3.000
 CW1      CBS    CAU    HAU     109.470    3.000
 CW1      CBS    CAU    HAUA    109.470    3.000
 CW1      CBS    CAU    OAW     109.500    3.000
 CW1      HAU    CAU    HAUA    107.900    3.000
 CW1      HAU    CAU    OAW     109.470    3.000
 CW1      HAUA   CAU    OAW     109.470    3.000
 CW1      CAU    OAW    CAB     111.800    3.000
 CW1      OAW    CAB    HABB    109.470    3.000
 CW1      OAW    CAB    HABA    109.470    3.000
 CW1      OAW    CAB    HAB     109.470    3.000
 CW1      HABB   CAB    HABA    109.470    3.000
 CW1      HABB   CAB    HAB     109.470    3.000
 CW1      HABA   CAB    HAB     109.470    3.000
 CW1      CBP    CBE    CAM     120.000    3.000
 CW1      CBP    CBE    CBS     120.000    3.000
 CW1      CAM    CBE    CBS     120.000    3.000
 CW1      CBE    CAM    HAM     120.000    3.000
 CW1      CBE    CAM    CBO     120.500    3.000
 CW1      HAM    CAM    CBO     120.000    3.000
 CW1      CAM    CBO    CBF     109.500    3.000
 CW1      CAM    CBO    CAF     109.470    3.000
 CW1      CAM    CBO    CAP     109.470    3.000
 CW1      CBF    CBO    CAF     109.470    3.000
 CW1      CBF    CBO    CAP     109.470    3.000
 CW1      CAF    CBO    CAP     111.000    3.000
 CW1      CBO    CBF    CBQ     120.000    3.000
 CW1      CBO    CBF    CBD     120.000    3.000
 CW1      CBQ    CBF    CBD     120.000    3.000
 CW1      CBO    CAF    HAFB    109.470    3.000
 CW1      CBO    CAF    HAFA    109.470    3.000
 CW1      CBO    CAF    HAF     109.470    3.000
 CW1      HAFB   CAF    HAFA    109.470    3.000
 CW1      HAFB   CAF    HAF     109.470    3.000
 CW1      HAFA   CAF    HAF     109.470    3.000
 CW1      CBO    CAP    HAP     109.470    3.000
 CW1      CBO    CAP    HAPA    109.470    3.000
 CW1      CBO    CAP    CAO     111.000    3.000
 CW1      HAP    CAP    HAPA    107.900    3.000
 CW1      HAP    CAP    CAO     109.470    3.000
 CW1      HAPA   CAP    CAO     109.470    3.000
 CW1      CAP    CAO    HAO     109.470    3.000
 CW1      CAP    CAO    HAOA    109.470    3.000
 CW1      CAP    CAO    CBD     109.470    3.000
 CW1      HAO    CAO    HAOA    107.900    3.000
 CW1      HAO    CAO    CBD     109.470    3.000
 CW1      HAOA   CAO    CBD     109.470    3.000
 CW1      CAO    CBD    CBG     120.000    3.000
 CW1      CAO    CBD    CBF     120.000    3.000
 CW1      CBG    CBD    CBF     120.000    3.000
 CW1      CBD    CBG    HBG     108.810    3.000
 CW1      CBD    CBG    CAC     109.470    3.000
 CW1      CBD    CBG    CAD     109.470    3.000
 CW1      HBG    CBG    CAC     108.340    3.000
 CW1      HBG    CBG    CAD     108.340    3.000
 CW1      CAC    CBG    CAD     111.000    3.000
 CW1      CBG    CAC    HACB    109.470    3.000
 CW1      CBG    CAC    HACA    109.470    3.000
 CW1      CBG    CAC    HAC     109.470    3.000
 CW1      HACB   CAC    HACA    109.470    3.000
 CW1      HACB   CAC    HAC     109.470    3.000
 CW1      HACA   CAC    HAC     109.470    3.000
 CW1      CBG    CAD    HADB    109.470    3.000
 CW1      CBG    CAD    HADA    109.470    3.000
 CW1      CBG    CAD    HAD     109.470    3.000
 CW1      HADB   CAD    HADA    109.470    3.000
 CW1      HADB   CAD    HAD     109.470    3.000
 CW1      HADA   CAD    HAD     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
 CW1      var_1    OAH    CAL    OAX    CAN     -179.980   20.000   1
 CW1      var_2    CAL    OAX    CAN    CAQ     -179.979   20.000   1
 CW1      var_3    OAX    CAN    CAQ    CBR     -179.997   20.000   3
 CW1      var_4    CAN    CAQ    CBR    CBM     -177.249   20.000   1
 CW1      var_5    CAQ    CBR    OBC    CBT     -120.000   20.000   1
 CW1      var_6    CAQ    CBR    CAG    HAG       60.720   20.000   1
 CW1      var_7    CAQ    CBR    CBM    OAZ       30.000   20.000   1
 CW1      var_8    CBR    CBM    OBB    CBT      -60.000   20.000   1
 CW1      var_9    CBR    CBM    OAZ    CBN       68.529   20.000   1
 CW1      var_10   CBM    OAZ    CBN    CBI      115.963   20.000   1
 CW1      var_11   OAZ    CBN    CBT    OBC      -60.000   20.000   1
 CW1      var_12   CBN    CBT    CBK    OAY      -30.000   20.000   1
 CW1      var_13   CBN    CBT    OBB    CBM      -60.000   20.000   1
 CW1      var_14   CBN    CBT    OBC    CBR       60.000   20.000   1
 CW1      var_15   OAZ    CBN    CBI    CBL     -150.000   20.000   3
 CW1      var_16   CBN    CBI    OAI    HOAI    -179.984   20.000   1
 CW1      var_17   CBN    CBI    CBL    OBA      -60.000   20.000   3
 CW1      var_18   CBI    CBL    OAY    CBK      -60.000   20.000   1
 CW1      var_19   CBL    OAY    CBK    CAT      -60.000   20.000   1
 CW1      var_20   OAY    CBK    CAT    OAV      -74.467   20.000   3
 CW1      var_21   CBK    CAT    OAV    CAA     -179.443   20.000   1
 CW1      var_22   CAT    OAV    CAA    HAA      -61.281   20.000   1
 CW1      var_23   CBI    CBL    OBA    CBQ     -118.413   20.000   1
 CW1      var_24   CBL    OBA    CBQ    CBJ      100.292   20.000   1
 CW1      var_25   OBA    CBQ    CBF    CBO      -56.350   20.000   3
 CW1      var_26   OBA    CBQ    CBJ    CBH       28.761   20.000   3
 CW1      var_27   CBQ    CBJ    OAJ    HOAJ      59.975   20.000   1
 CW1      var_28   CBQ    CBJ    CBH    CBP        3.964   20.000   3
 CW1      var_29   CBJ    CBH    CAE    HAE      -80.823   20.000   3
 CW1      var_30   CBJ    CBH    CBP    CBE       50.731   20.000   3
 CW1      var_31   CBH    CBP    CAR    CAS      180.000   20.000   3
 CW1      var_32   CBP    CAR    CAS    CBS       30.000   20.000   3
 CW1      var_33   CAR    CAS    CBS    CAU      120.000   20.000   1
 CW1      var_34   CAS    CBS    OAK    HOAK    -103.692   20.000   1
 CW1      var_35   CAS    CBS    CAU    OAW       67.049   20.000   1
 CW1      var_36   CBS    CAU    OAW    CAB      179.971   20.000   1
 CW1      var_37   CAU    OAW    CAB    HAB      -59.945   20.000   1
 CW1      var_38   CBH    CBP    CBE    CAM        0.000   20.000   3
 CW1      var_39   CBP    CBE    CBS    CAS      -30.000   20.000   1
 CW1      CONST_1  CBP    CBE    CAM    CBO        8.388    0.000   0
 CW1      var_40   CBE    CAM    CBO    CAP     -177.631   20.000   1
 CW1      var_41   CAM    CBO    CBF    CBQ       30.000   20.000   1
 CW1      var_42   CBO    CBF    CBD    CAO        0.000   20.000   1
 CW1      var_43   CAM    CBO    CAF    HAF      -94.770   20.000   1
 CW1      var_44   CAM    CBO    CAP    CAO      150.000   20.000   1
 CW1      var_45   CBO    CAP    CAO    CBD      -30.000   20.000   3
 CW1      var_46   CAP    CAO    CBD    CBG     -150.000   20.000   3
 CW1      var_47   CAO    CBD    CBG    CAD      -58.602   20.000   3
 CW1      var_48   CBD    CBG    CAC    HAC       64.894   20.000   3
 CW1      var_49   CBD    CBG    CAD    HAD      179.993   20.000   3
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
 CW1      chir_01  CBR    CAQ    CAG    OBC       positiv
 CW1      chir_02  CBT    OBC    CBK    OBB       negativ
 CW1      chir_03  CBK    CBT    OAY    CAT       negativ
 CW1      chir_04  CBM    CBR    OBB    OAZ       positiv
 CW1      chir_05  CBN    CBT    OAZ    CBI       positiv
 CW1      chir_06  CBI    CBN    OAI    CBL       negativ
 CW1      chir_07  CBL    OAY    CBI    OBA       negativ
 CW1      chir_08  CBQ    OBA    CBF    CBJ       positiv
 CW1      chir_09  CBG    CBD    CAD    CAC       negativ
 CW1      chir_10  CBO    CBF    CAP    CAF       negativ
 CW1      chir_11  CBS    CBE    CAU    OAK       positiv
 CW1      chir_12  CBP    CBE    CAR    CBH       negativ
 CW1      chir_13  CBH    CBP    CAE    CBJ       negativ
 CW1      chir_14  CBJ    CBQ    CBH    OAJ       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
 CW1      plan-1    CAL       0.020
 CW1      plan-1    OAH       0.020
 CW1      plan-1    OAX       0.020
 CW1      plan-1    HAL       0.020
 CW1      plan-2    CBF       0.020
 CW1      plan-2    CBQ       0.020
 CW1      plan-2    CBD       0.020
 CW1      plan-2    CBO       0.020
 CW1      plan-3    CBD       0.020
 CW1      plan-3    CBF       0.020
 CW1      plan-3    CBG       0.020
 CW1      plan-3    CAO       0.020
 CW1      plan-4    CAM       0.020
 CW1      plan-4    CBO       0.020
 CW1      plan-4    CBE       0.020
 CW1      plan-4    HAM       0.020
 CW1      plan-4    CBS       0.020
 CW1      plan-4    CBP       0.020
# ------------------------------------------------------
