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
WPE      WPE 'N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENY' non-polymer        48  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WPE
#
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
 WPE           OAQ    O    O         0.000      0.000    0.000    0.000
 WPE           CAP    C    C         0.000     -0.376   -1.125   -0.272
 WPE           CAY    C    CR5       0.000      0.591   -2.132   -0.723
 WPE           OAZ    O    O2        0.000      0.310   -3.410   -1.049
 WPE           CBB    C    CR15      0.000      1.437   -4.034   -1.417
 WPE           HBB    H    H         0.000      1.512   -5.066   -1.736
 WPE           CBA    C    CR15      0.000      2.466   -3.163   -1.323
 WPE           HBA    H    H         0.000      3.505   -3.368   -1.548
 WPE           CAX    C    CR15      0.000      1.933   -1.942   -0.879
 WPE           HAX    H    H         0.000      2.482   -1.026   -0.695
 WPE           NAO    N    NH1       0.000     -1.680   -1.446   -0.160
 WPE           HAO    H    H         0.000     -1.992   -2.380   -0.385
 WPE           CAN    C    CH2       0.000     -2.646   -0.440    0.289
 WPE           HAN1   H    H         0.000     -2.639    0.405   -0.403
 WPE           HAN2   H    H         0.000     -2.371   -0.093    1.287
 WPE           CAM    C    CH2       0.000     -4.045   -1.057    0.329
 WPE           HAM1   H    H         0.000     -4.048   -1.902    1.021
 WPE           HAM2   H    H         0.000     -4.317   -1.405   -0.669
 WPE           NAL    N    NR6       0.000     -5.011   -0.052    0.779
 WPE           CAK    C    CH1       0.000     -5.695    0.817   -0.191
 WPE           HAK    H    H         0.000     -5.140    0.827   -1.140
 WPE           CAE    C    CR6       0.000     -7.096    0.317   -0.425
 WPE           CAF    C    CR16      0.000     -7.835   -0.192    0.628
 WPE           HAF    H    H         0.000     -7.405   -0.231    1.622
 WPE           CAC    C    CR16      0.000     -9.120   -0.651    0.414
 WPE           HAC    H    H         0.000     -9.698   -1.048    1.239
 WPE           CAB    C    CR16      0.000     -9.669   -0.603   -0.854
 WPE           HAB    H    H         0.000    -10.677   -0.962   -1.022
 WPE           CAA    C    CR16      0.000     -8.931   -0.097   -1.908
 WPE           HAA    H    H         0.000     -9.360   -0.061   -2.901
 WPE           CAD    C    CR16      0.000     -7.646    0.364   -1.693
 WPE           HAD    H    H         0.000     -7.068    0.761   -2.519
 WPE           CAV    C    CR6       0.000     -5.294    0.098    2.111
 WPE           CAW    C    CH3       0.000     -5.218   -1.093    3.030
 WPE           HAW3   H    H         0.000     -5.898   -1.836    2.703
 WPE           HAW2   H    H         0.000     -4.234   -1.486    3.018
 WPE           HAW1   H    H         0.000     -5.467   -0.796    4.015
 WPE           NAU    N    NRD6      0.000     -5.629    1.260    2.589
 WPE           CAT    C    CR66      0.000     -5.706    2.363    1.779
 WPE           CAJ    C    CR66      0.000     -5.739    2.209    0.392
 WPE           CAS    C    CR16      0.000     -5.749    3.644    2.330
 WPE           HAS    H    H         0.000     -5.725    3.774    3.405
 WPE           CAR    C    CR16      0.000     -5.823    4.745    1.501
 WPE           HAR    H    H         0.000     -5.856    5.740    1.927
 WPE           CAH    C    CR6       0.000     -5.854    4.583    0.127
 WPE           CL     CL   CL        0.000     -5.947    5.975   -0.907
 WPE           CAI    C    CR16      0.000     -5.813    3.314   -0.428
 WPE           HAI    H    H         0.000     -5.838    3.190   -1.503
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
 WPE      OAQ    n/a    CAP    START
 WPE      CAP    OAQ    NAO    .
 WPE      CAY    CAP    OAZ    .
 WPE      OAZ    CAY    CBB    .
 WPE      CBB    OAZ    CBA    .
 WPE      HBB    CBB    .      .
 WPE      CBA    CBB    CAX    .
 WPE      HBA    CBA    .      .
 WPE      CAX    CBA    HAX    .
 WPE      HAX    CAX    .      .
 WPE      NAO    CAP    CAN    .
 WPE      HAO    NAO    .      .
 WPE      CAN    NAO    CAM    .
 WPE      HAN1   CAN    .      .
 WPE      HAN2   CAN    .      .
 WPE      CAM    CAN    NAL    .
 WPE      HAM1   CAM    .      .
 WPE      HAM2   CAM    .      .
 WPE      NAL    CAM    CAV    .
 WPE      CAK    NAL    CAE    .
 WPE      HAK    CAK    .      .
 WPE      CAE    CAK    CAD    .
 WPE      CAF    CAE    CAC    .
 WPE      HAF    CAF    .      .
 WPE      CAC    CAF    CAB    .
 WPE      HAC    CAC    .      .
 WPE      CAB    CAC    CAA    .
 WPE      HAB    CAB    .      .
 WPE      CAA    CAB    HAA    .
 WPE      HAA    CAA    .      .
 WPE      CAD    CAE    HAD    .
 WPE      HAD    CAD    .      .
 WPE      CAV    NAL    NAU    .
 WPE      CAW    CAV    HAW1   .
 WPE      HAW3   CAW    .      .
 WPE      HAW2   CAW    .      .
 WPE      HAW1   CAW    .      .
 WPE      NAU    CAV    CAT    .
 WPE      CAT    NAU    CAS    .
 WPE      CAJ    CAT    .      .
 WPE      CAS    CAT    CAR    .
 WPE      HAS    CAS    .      .
 WPE      CAR    CAS    CAH    .
 WPE      HAR    CAR    .      .
 WPE      CAH    CAR    CAI    .
 WPE      CL     CAH    .      .
 WPE      CAI    CAH    HAI    .
 WPE      HAI    CAI    .      END
 WPE      CAD    CAA    .    ADD
 WPE      CAK    CAJ    .    ADD
 WPE      CAJ    CAI    .    ADD
 WPE      CAY    CAX    .    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
 WPE      CAD    CAA       single      1.390    0.020
 WPE      CAD    CAE       double      1.390    0.020
 WPE      CAA    CAB       double      1.390    0.020
 WPE      CAB    CAC       single      1.390    0.020
 WPE      CAC    CAF       double      1.390    0.020
 WPE      CAF    CAE       single      1.390    0.020
 WPE      CAE    CAK       single      1.480    0.020
 WPE      CAK    CAJ       single      1.460    0.020
 WPE      CAK    NAL       single      1.465    0.020
 WPE      CAJ    CAI       single      1.390    0.020
 WPE      CAJ    CAT       double      1.490    0.020
 WPE      CAI    CAH       double      1.390    0.020
 WPE      CL     CAH       single      1.795    0.020
 WPE      CAH    CAR       single      1.390    0.020
 WPE      CAR    CAS       double      1.390    0.020
 WPE      CAS    CAT       single      1.390    0.020
 WPE      CAT    NAU       single      1.350    0.020
 WPE      NAU    CAV       double      1.350    0.020
 WPE      CAW    CAV       single      1.506    0.020
 WPE      CAV    NAL       single      1.410    0.020
 WPE      NAL    CAM       single      1.465    0.020
 WPE      CAM    CAN       single      1.524    0.020
 WPE      CAN    NAO       single      1.450    0.020
 WPE      NAO    CAP       single      1.330    0.020
 WPE      CAP    OAQ       double      1.220    0.020
 WPE      CAY    CAP       single      1.490    0.020
 WPE      CAY    CAX       double      1.387    0.020
 WPE      OAZ    CAY       single      1.370    0.020
 WPE      CAX    CBA       single      1.380    0.020
 WPE      CBA    CBB       double      1.380    0.020
 WPE      CBB    OAZ       single      1.380    0.020
 WPE      HAD    CAD       single      1.083    0.020
 WPE      HAA    CAA       single      1.083    0.020
 WPE      HAB    CAB       single      1.083    0.020
 WPE      HAC    CAC       single      1.083    0.020
 WPE      HAF    CAF       single      1.083    0.020
 WPE      HAK    CAK       single      1.099    0.020
 WPE      HAI    CAI       single      1.083    0.020
 WPE      HAR    CAR       single      1.083    0.020
 WPE      HAS    CAS       single      1.083    0.020
 WPE      HAW1   CAW       single      1.059    0.020
 WPE      HAW2   CAW       single      1.059    0.020
 WPE      HAW3   CAW       single      1.059    0.020
 WPE      HAM1   CAM       single      1.092    0.020
 WPE      HAM2   CAM       single      1.092    0.020
 WPE      HAN1   CAN       single      1.092    0.020
 WPE      HAN2   CAN       single      1.092    0.020
 WPE      HAO    NAO       single      1.010    0.020
 WPE      HAX    CAX       single      1.083    0.020
 WPE      HBA    CBA       single      1.083    0.020
 WPE      HBB    CBB       single      1.083    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
 WPE      OAQ    CAP    CAY     120.500    3.000
 WPE      OAQ    CAP    NAO     123.000    3.000
 WPE      CAY    CAP    NAO     120.000    3.000
 WPE      CAP    CAY    OAZ     108.000    3.000
 WPE      CAP    CAY    CAX     126.000    3.000
 WPE      OAZ    CAY    CAX     108.000    3.000
 WPE      CAY    OAZ    CBB     108.000    3.000
 WPE      OAZ    CBB    HBB     126.000    3.000
 WPE      OAZ    CBB    CBA     108.000    3.000
 WPE      HBB    CBB    CBA     126.000    3.000
 WPE      CBB    CBA    HBA     126.000    3.000
 WPE      CBB    CBA    CAX     108.000    3.000
 WPE      HBA    CBA    CAX     126.000    3.000
 WPE      CBA    CAX    HAX     126.000    3.000
 WPE      CBA    CAX    CAY     108.000    3.000
 WPE      HAX    CAX    CAY     126.000    3.000
 WPE      CAP    NAO    HAO     120.000    3.000
 WPE      CAP    NAO    CAN     121.500    3.000
 WPE      HAO    NAO    CAN     118.500    3.000
 WPE      NAO    CAN    HAN1    109.470    3.000
 WPE      NAO    CAN    HAN2    109.470    3.000
 WPE      NAO    CAN    CAM     112.000    3.000
 WPE      HAN1   CAN    HAN2    107.900    3.000
 WPE      HAN1   CAN    CAM     109.470    3.000
 WPE      HAN2   CAN    CAM     109.470    3.000
 WPE      CAN    CAM    HAM1    109.470    3.000
 WPE      CAN    CAM    HAM2    109.470    3.000
 WPE      CAN    CAM    NAL     109.470    3.000
 WPE      HAM1   CAM    HAM2    107.900    3.000
 WPE      HAM1   CAM    NAL     109.470    3.000
 WPE      HAM2   CAM    NAL     109.470    3.000
 WPE      CAM    NAL    CAK     120.000    3.000
 WPE      CAM    NAL    CAV     120.000    3.000
 WPE      CAK    NAL    CAV     120.000    3.000
 WPE      NAL    CAK    HAK     109.470    3.000
 WPE      NAL    CAK    CAE     109.500    3.000
 WPE      NAL    CAK    CAJ     109.500    3.000
 WPE      HAK    CAK    CAE     109.470    3.000
 WPE      HAK    CAK    CAJ     109.500    3.000
 WPE      CAE    CAK    CAJ     109.500    3.000
 WPE      CAK    CAE    CAF     120.000    3.000
 WPE      CAK    CAE    CAD     120.000    3.000
 WPE      CAF    CAE    CAD     120.000    3.000
 WPE      CAE    CAF    HAF     120.000    3.000
 WPE      CAE    CAF    CAC     120.000    3.000
 WPE      HAF    CAF    CAC     120.000    3.000
 WPE      CAF    CAC    HAC     120.000    3.000
 WPE      CAF    CAC    CAB     120.000    3.000
 WPE      HAC    CAC    CAB     120.000    3.000
 WPE      CAC    CAB    HAB     120.000    3.000
 WPE      CAC    CAB    CAA     120.000    3.000
 WPE      HAB    CAB    CAA     120.000    3.000
 WPE      CAB    CAA    HAA     120.000    3.000
 WPE      CAB    CAA    CAD     120.000    3.000
 WPE      HAA    CAA    CAD     120.000    3.000
 WPE      CAE    CAD    HAD     120.000    3.000
 WPE      CAE    CAD    CAA     120.000    3.000
 WPE      HAD    CAD    CAA     120.000    3.000
 WPE      NAL    CAV    CAW     120.000    3.000
 WPE      NAL    CAV    NAU     120.000    3.000
 WPE      CAW    CAV    NAU     120.000    3.000
 WPE      CAV    CAW    HAW3    109.470    3.000
 WPE      CAV    CAW    HAW2    109.470    3.000
 WPE      CAV    CAW    HAW1    109.470    3.000
 WPE      HAW3   CAW    HAW2    109.470    3.000
 WPE      HAW3   CAW    HAW1    109.470    3.000
 WPE      HAW2   CAW    HAW1    109.470    3.000
 WPE      CAV    NAU    CAT     120.000    3.000
 WPE      NAU    CAT    CAJ     120.000    3.000
 WPE      NAU    CAT    CAS     120.000    3.000
 WPE      CAJ    CAT    CAS     120.000    3.000
 WPE      CAT    CAJ    CAK     120.000    3.000
 WPE      CAT    CAJ    CAI     120.000    3.000
 WPE      CAK    CAJ    CAI     120.000    3.000
 WPE      CAT    CAS    HAS     120.000    3.000
 WPE      CAT    CAS    CAR     120.000    3.000
 WPE      HAS    CAS    CAR     120.000    3.000
 WPE      CAS    CAR    HAR     120.000    3.000
 WPE      CAS    CAR    CAH     120.000    3.000
 WPE      HAR    CAR    CAH     120.000    3.000
 WPE      CAR    CAH    CL      120.000    3.000
 WPE      CAR    CAH    CAI     120.000    3.000
 WPE      CL     CAH    CAI     120.000    3.000
 WPE      CAH    CAI    HAI     120.000    3.000
 WPE      CAH    CAI    CAJ     120.000    3.000
 WPE      HAI    CAI    CAJ     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
 WPE      var_1    OAQ    CAP    CAY    OAZ      179.693   20.000   1
 WPE      CONST_1  CAP    CAY    CAX    CBA      180.000    0.000   0
 WPE      CONST_2  CAP    CAY    OAZ    CBB      180.000    0.000   0
 WPE      CONST_3  CAY    OAZ    CBB    CBA        0.000    0.000   0
 WPE      CONST_4  OAZ    CBB    CBA    CAX        0.000    0.000   0
 WPE      CONST_5  CBB    CBA    CAX    CAY        0.000    0.000   0
 WPE      CONST_6  OAQ    CAP    NAO    CAN        0.000    0.000   0
 WPE      var_2    CAP    NAO    CAN    CAM     -180.000   20.000   3
 WPE      var_3    NAO    CAN    CAM    NAL      179.994   20.000   3
 WPE      var_4    CAN    CAM    NAL    CAV      -90.032   20.000   1
 WPE      var_5    CAM    NAL    CAK    CAE       90.000   20.000   1
 WPE      CONST_7  NAL    CAK    CAJ    CAT      -30.000    0.000   0
 WPE      var_6    NAL    CAK    CAE    CAD     -141.776   20.000   1
 WPE      CONST_8  CAK    CAE    CAF    CAC      180.000    0.000   0
 WPE      CONST_9  CAE    CAF    CAC    CAB        0.000    0.000   0
 WPE      CONST_10 CAF    CAC    CAB    CAA        0.000    0.000   0
 WPE      CONST_11 CAC    CAB    CAA    CAD        0.000    0.000   0
 WPE      CONST_12 CAK    CAE    CAD    CAA      180.000    0.000   0
 WPE      CONST_13 CAE    CAD    CAA    CAB        0.000    0.000   0
 WPE      CONST_14 CAM    NAL    CAV    NAU      150.000    0.000   0
 WPE      var_7    NAL    CAV    CAW    HAW1    -179.954   20.000   1
 WPE      CONST_15 NAL    CAV    NAU    CAT        0.000    0.000   0
 WPE      CONST_16 CAV    NAU    CAT    CAS     -150.000    0.000   0
 WPE      CONST_17 NAU    CAT    CAJ    CAK        0.000    0.000   0
 WPE      CONST_18 CAT    CAJ    CAI    CAH        0.000    0.000   0
 WPE      CONST_19 NAU    CAT    CAS    CAR      180.000    0.000   0
 WPE      CONST_20 CAT    CAS    CAR    CAH        0.000    0.000   0
 WPE      CONST_21 CAS    CAR    CAH    CAI        0.000    0.000   0
 WPE      CONST_22 CAR    CAH    CAI    CAJ        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
 WPE      chir_01  CAK    CAE    CAJ    NAL       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
 WPE      plan-1    CAD       0.020
 WPE      plan-1    CAA       0.020
 WPE      plan-1    CAE       0.020
 WPE      plan-1    HAD       0.020
 WPE      plan-1    CAB       0.020
 WPE      plan-1    CAC       0.020
 WPE      plan-1    CAF       0.020
 WPE      plan-1    HAA       0.020
 WPE      plan-1    HAB       0.020
 WPE      plan-1    HAC       0.020
 WPE      plan-1    HAF       0.020
 WPE      plan-1    CAK       0.020
 WPE      plan-2    CAJ       0.020
 WPE      plan-2    CAK       0.020
 WPE      plan-2    CAI       0.020
 WPE      plan-2    CAT       0.020
 WPE      plan-2    CAH       0.020
 WPE      plan-2    CAR       0.020
 WPE      plan-2    CAS       0.020
 WPE      plan-2    HAI       0.020
 WPE      plan-2    CL        0.020
 WPE      plan-2    HAR       0.020
 WPE      plan-2    HAS       0.020
 WPE      plan-2    NAU       0.020
 WPE      plan-2    CAV       0.020
 WPE      plan-2    NAL       0.020
 WPE      plan-2    CAW       0.020
 WPE      plan-2    CAM       0.020
 WPE      plan-3    NAO       0.020
 WPE      plan-3    CAN       0.020
 WPE      plan-3    CAP       0.020
 WPE      plan-3    HAO       0.020
 WPE      plan-4    CAP       0.020
 WPE      plan-4    NAO       0.020
 WPE      plan-4    OAQ       0.020
 WPE      plan-4    CAY       0.020
 WPE      plan-4    HAO       0.020
 WPE      plan-5    CAY       0.020
 WPE      plan-5    CAP       0.020
 WPE      plan-5    CAX       0.020
 WPE      plan-5    OAZ       0.020
 WPE      plan-5    CBA       0.020
 WPE      plan-5    CBB       0.020
 WPE      plan-5    HAX       0.020
 WPE      plan-5    HBA       0.020
 WPE      plan-5    HBB       0.020
# ------------------------------------------------------
