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
WPF      WPF '3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHY' non-polymer        51  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WPF
#
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
 WPF           CL1    CL   CL        0.000      0.000    0.000    0.000
 WPF           CAI    C    CR6       0.000     -1.578   -0.606    0.394
 WPF           CAS    C    CR16      0.000     -1.732   -1.506    1.434
 WPF           HAS    H    H         0.000     -0.866   -1.829    2.000
 WPF           CAT    C    CR16      0.000     -2.983   -1.994    1.754
 WPF           HAT    H    H         0.000     -3.100   -2.698    2.568
 WPF           CAJ    C    CR16      0.000     -2.680   -0.187   -0.335
 WPF           HAJ    H    H         0.000     -2.556    0.517   -1.148
 WPF           CAK    C    CR66      0.000     -3.932   -0.667   -0.023
 WPF           CAU    C    CR66      0.000     -4.096   -1.576    1.024
 WPF           NAV    N    NRD6      0.000     -5.344   -2.052    1.329
 WPF           CAW    C    CR6       0.000     -6.337   -1.916    0.499
 WPF           CAX    C    CH3       0.000     -7.696   -2.452    0.865
 WPF           HAX3   H    H         0.000     -7.785   -2.501    1.920
 WPF           HAX2   H    H         0.000     -8.445   -1.811    0.478
 WPF           HAX1   H    H         0.000     -7.816   -3.421    0.456
 WPF           CAL    C    CH1       0.000     -5.143   -0.224   -0.802
 WPF           HAL    H    H         0.000     -4.870   -0.064   -1.855
 WPF           CAF    C    CR6       0.000     -5.685    1.052   -0.214
 WPF           CAE    C    CR16      0.000     -6.452    1.013    0.935
 WPF           HAE    H    H         0.000     -6.666    0.064    1.411
 WPF           CAB    C    CR16      0.000     -6.947    2.185    1.477
 WPF           HAB    H    H         0.000     -7.543    2.155    2.380
 WPF           CAC    C    CR6       0.000     -6.680    3.395    0.864
 WPF           CAA    C    CH3       0.000     -7.222    4.673    1.453
 WPF           HAA3   H    H         0.000     -7.307    4.569    2.503
 WPF           HAA2   H    H         0.000     -6.564    5.472    1.229
 WPF           HAA1   H    H         0.000     -8.176    4.875    1.040
 WPF           CAD    C    CR16      0.000     -5.917    3.434   -0.288
 WPF           HAD    H    H         0.000     -5.709    4.382   -0.768
 WPF           CAG    C    CR16      0.000     -5.420    2.263   -0.827
 WPF           HAG    H    H         0.000     -4.823    2.293   -1.730
 WPF           NAM    N    NR6       0.000     -6.155   -1.288   -0.706
 WPF           CAN    C    CH2       0.000     -6.950   -1.672   -1.875
 WPF           HAN1   H    H         0.000     -7.016   -0.826   -2.563
 WPF           HAN2   H    H         0.000     -7.954   -1.957   -1.554
 WPF           CAO    C    CH2       0.000     -6.282   -2.855   -2.579
 WPF           HAO1   H    H         0.000     -6.225   -3.702   -1.892
 WPF           HAO2   H    H         0.000     -5.274   -2.571   -2.890
 WPF           CAP    C    CH2       0.000     -7.105   -3.247   -3.808
 WPF           HAP1   H    H         0.000     -7.162   -2.399   -4.493
 WPF           HAP2   H    H         0.000     -8.112   -3.530   -3.495
 WPF           NAQ    N    NT        0.000     -6.463   -4.383   -4.485
 WPF           CAY    C    CH3       0.000     -5.162   -3.996   -5.044
 WPF           HAY3   H    H         0.000     -4.552   -3.598   -4.275
 WPF           HAY2   H    H         0.000     -4.690   -4.846   -5.464
 WPF           HAY1   H    H         0.000     -5.304   -3.264   -5.796
 WPF           CAR    C    CH3       0.000     -7.340   -4.940   -5.523
 WPF           HAR3   H    H         0.000     -8.243   -5.274   -5.081
 WPF           HAR2   H    H         0.000     -7.555   -4.193   -6.242
 WPF           HAR1   H    H         0.000     -6.855   -5.755   -5.995
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
 WPF      CL1    n/a    CAI    START
 WPF      CAI    CL1    CAJ    .
 WPF      CAS    CAI    CAT    .
 WPF      HAS    CAS    .      .
 WPF      CAT    CAS    HAT    .
 WPF      HAT    CAT    .      .
 WPF      CAJ    CAI    CAK    .
 WPF      HAJ    CAJ    .      .
 WPF      CAK    CAJ    CAL    .
 WPF      CAU    CAK    NAV    .
 WPF      NAV    CAU    CAW    .
 WPF      CAW    NAV    CAX    .
 WPF      CAX    CAW    HAX1   .
 WPF      HAX3   CAX    .      .
 WPF      HAX2   CAX    .      .
 WPF      HAX1   CAX    .      .
 WPF      CAL    CAK    NAM    .
 WPF      HAL    CAL    .      .
 WPF      CAF    CAL    CAE    .
 WPF      CAE    CAF    CAB    .
 WPF      HAE    CAE    .      .
 WPF      CAB    CAE    CAC    .
 WPF      HAB    CAB    .      .
 WPF      CAC    CAB    CAD    .
 WPF      CAA    CAC    HAA1   .
 WPF      HAA3   CAA    .      .
 WPF      HAA2   CAA    .      .
 WPF      HAA1   CAA    .      .
 WPF      CAD    CAC    CAG    .
 WPF      HAD    CAD    .      .
 WPF      CAG    CAD    HAG    .
 WPF      HAG    CAG    .      .
 WPF      NAM    CAL    CAN    .
 WPF      CAN    NAM    CAO    .
 WPF      HAN1   CAN    .      .
 WPF      HAN2   CAN    .      .
 WPF      CAO    CAN    CAP    .
 WPF      HAO1   CAO    .      .
 WPF      HAO2   CAO    .      .
 WPF      CAP    CAO    NAQ    .
 WPF      HAP1   CAP    .      .
 WPF      HAP2   CAP    .      .
 WPF      NAQ    CAP    CAR    .
 WPF      CAY    NAQ    HAY1   .
 WPF      HAY3   CAY    .      .
 WPF      HAY2   CAY    .      .
 WPF      HAY1   CAY    .      .
 WPF      CAR    NAQ    HAR1   .
 WPF      HAR3   CAR    .      .
 WPF      HAR2   CAR    .      .
 WPF      HAR1   CAR    .      END
 WPF      NAM    CAW    .    ADD
 WPF      CAU    CAT    .    ADD
 WPF      CAF    CAG    .    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
 WPF      CAR    NAQ       single      1.469    0.020
 WPF      CAY    NAQ       single      1.469    0.020
 WPF      NAQ    CAP       single      1.469    0.020
 WPF      CAP    CAO       single      1.524    0.020
 WPF      CAO    CAN       single      1.524    0.020
 WPF      CAN    NAM       single      1.465    0.020
 WPF      NAM    CAW       single      1.410    0.020
 WPF      NAM    CAL       single      1.465    0.020
 WPF      CAX    CAW       single      1.506    0.020
 WPF      CAW    NAV       double      1.350    0.020
 WPF      NAV    CAU       single      1.350    0.020
 WPF      CAU    CAT       single      1.390    0.020
 WPF      CAU    CAK       double      1.490    0.020
 WPF      CAT    CAS       double      1.390    0.020
 WPF      CAS    CAI       single      1.390    0.020
 WPF      CAI    CL1       single      1.795    0.020
 WPF      CAJ    CAI       double      1.390    0.020
 WPF      CAK    CAJ       single      1.390    0.020
 WPF      CAL    CAK       single      1.460    0.020
 WPF      CAF    CAL       single      1.480    0.020
 WPF      CAF    CAG       single      1.390    0.020
 WPF      CAE    CAF       double      1.390    0.020
 WPF      CAG    CAD       double      1.390    0.020
 WPF      CAD    CAC       single      1.390    0.020
 WPF      CAA    CAC       single      1.506    0.020
 WPF      CAC    CAB       double      1.390    0.020
 WPF      CAB    CAE       single      1.390    0.020
 WPF      HAR1   CAR       single      1.059    0.020
 WPF      HAR2   CAR       single      1.059    0.020
 WPF      HAR3   CAR       single      1.059    0.020
 WPF      HAY1   CAY       single      1.059    0.020
 WPF      HAY2   CAY       single      1.059    0.020
 WPF      HAY3   CAY       single      1.059    0.020
 WPF      HAP1   CAP       single      1.092    0.020
 WPF      HAP2   CAP       single      1.092    0.020
 WPF      HAO1   CAO       single      1.092    0.020
 WPF      HAO2   CAO       single      1.092    0.020
 WPF      HAN1   CAN       single      1.092    0.020
 WPF      HAN2   CAN       single      1.092    0.020
 WPF      HAL    CAL       single      1.099    0.020
 WPF      HAX1   CAX       single      1.059    0.020
 WPF      HAX2   CAX       single      1.059    0.020
 WPF      HAX3   CAX       single      1.059    0.020
 WPF      HAT    CAT       single      1.083    0.020
 WPF      HAS    CAS       single      1.083    0.020
 WPF      HAJ    CAJ       single      1.083    0.020
 WPF      HAG    CAG       single      1.083    0.020
 WPF      HAE    CAE       single      1.083    0.020
 WPF      HAD    CAD       single      1.083    0.020
 WPF      HAA1   CAA       single      1.059    0.020
 WPF      HAA2   CAA       single      1.059    0.020
 WPF      HAA3   CAA       single      1.059    0.020
 WPF      HAB    CAB       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
 WPF      CL1    CAI    CAS     120.000    3.000
 WPF      CL1    CAI    CAJ     120.000    3.000
 WPF      CAS    CAI    CAJ     120.000    3.000
 WPF      CAI    CAS    HAS     120.000    3.000
 WPF      CAI    CAS    CAT     120.000    3.000
 WPF      HAS    CAS    CAT     120.000    3.000
 WPF      CAS    CAT    HAT     120.000    3.000
 WPF      CAS    CAT    CAU     120.000    3.000
 WPF      HAT    CAT    CAU     120.000    3.000
 WPF      CAI    CAJ    HAJ     120.000    3.000
 WPF      CAI    CAJ    CAK     120.000    3.000
 WPF      HAJ    CAJ    CAK     120.000    3.000
 WPF      CAJ    CAK    CAU     120.000    3.000
 WPF      CAJ    CAK    CAL     120.000    3.000
 WPF      CAU    CAK    CAL     120.000    3.000
 WPF      CAK    CAU    NAV     120.000    3.000
 WPF      CAK    CAU    CAT     120.000    3.000
 WPF      NAV    CAU    CAT     120.000    3.000
 WPF      CAU    NAV    CAW     120.000    3.000
 WPF      NAV    CAW    CAX     120.000    3.000
 WPF      NAV    CAW    NAM     120.000    3.000
 WPF      CAX    CAW    NAM     120.000    3.000
 WPF      CAW    CAX    HAX3    109.470    3.000
 WPF      CAW    CAX    HAX2    109.470    3.000
 WPF      CAW    CAX    HAX1    109.470    3.000
 WPF      HAX3   CAX    HAX2    109.470    3.000
 WPF      HAX3   CAX    HAX1    109.470    3.000
 WPF      HAX2   CAX    HAX1    109.470    3.000
 WPF      CAK    CAL    HAL     109.500    3.000
 WPF      CAK    CAL    CAF     109.500    3.000
 WPF      CAK    CAL    NAM     109.500    3.000
 WPF      HAL    CAL    CAF     109.470    3.000
 WPF      HAL    CAL    NAM     109.470    3.000
 WPF      CAF    CAL    NAM     109.500    3.000
 WPF      CAL    CAF    CAE     120.000    3.000
 WPF      CAL    CAF    CAG     120.000    3.000
 WPF      CAE    CAF    CAG     120.000    3.000
 WPF      CAF    CAE    HAE     120.000    3.000
 WPF      CAF    CAE    CAB     120.000    3.000
 WPF      HAE    CAE    CAB     120.000    3.000
 WPF      CAE    CAB    HAB     120.000    3.000
 WPF      CAE    CAB    CAC     120.000    3.000
 WPF      HAB    CAB    CAC     120.000    3.000
 WPF      CAB    CAC    CAA     120.000    3.000
 WPF      CAB    CAC    CAD     120.000    3.000
 WPF      CAA    CAC    CAD     120.000    3.000
 WPF      CAC    CAA    HAA3    109.470    3.000
 WPF      CAC    CAA    HAA2    109.470    3.000
 WPF      CAC    CAA    HAA1    109.470    3.000
 WPF      HAA3   CAA    HAA2    109.470    3.000
 WPF      HAA3   CAA    HAA1    109.470    3.000
 WPF      HAA2   CAA    HAA1    109.470    3.000
 WPF      CAC    CAD    HAD     120.000    3.000
 WPF      CAC    CAD    CAG     120.000    3.000
 WPF      HAD    CAD    CAG     120.000    3.000
 WPF      CAD    CAG    HAG     120.000    3.000
 WPF      CAD    CAG    CAF     120.000    3.000
 WPF      HAG    CAG    CAF     120.000    3.000
 WPF      CAL    NAM    CAN     120.000    3.000
 WPF      CAL    NAM    CAW     120.000    3.000
 WPF      CAN    NAM    CAW     120.000    3.000
 WPF      NAM    CAN    HAN1    109.470    3.000
 WPF      NAM    CAN    HAN2    109.470    3.000
 WPF      NAM    CAN    CAO     109.470    3.000
 WPF      HAN1   CAN    HAN2    107.900    3.000
 WPF      HAN1   CAN    CAO     109.470    3.000
 WPF      HAN2   CAN    CAO     109.470    3.000
 WPF      CAN    CAO    HAO1    109.470    3.000
 WPF      CAN    CAO    HAO2    109.470    3.000
 WPF      CAN    CAO    CAP     111.000    3.000
 WPF      HAO1   CAO    HAO2    107.900    3.000
 WPF      HAO1   CAO    CAP     109.470    3.000
 WPF      HAO2   CAO    CAP     109.470    3.000
 WPF      CAO    CAP    HAP1    109.470    3.000
 WPF      CAO    CAP    HAP2    109.470    3.000
 WPF      CAO    CAP    NAQ     109.470    3.000
 WPF      HAP1   CAP    HAP2    107.900    3.000
 WPF      HAP1   CAP    NAQ     109.470    3.000
 WPF      HAP2   CAP    NAQ     109.470    3.000
 WPF      CAP    NAQ    CAY     109.470    3.000
 WPF      CAP    NAQ    CAR     109.470    3.000
 WPF      CAY    NAQ    CAR     109.470    3.000
 WPF      NAQ    CAY    HAY3    109.470    3.000
 WPF      NAQ    CAY    HAY2    109.470    3.000
 WPF      NAQ    CAY    HAY1    109.470    3.000
 WPF      HAY3   CAY    HAY2    109.470    3.000
 WPF      HAY3   CAY    HAY1    109.470    3.000
 WPF      HAY2   CAY    HAY1    109.470    3.000
 WPF      NAQ    CAR    HAR3    109.470    3.000
 WPF      NAQ    CAR    HAR2    109.470    3.000
 WPF      NAQ    CAR    HAR1    109.470    3.000
 WPF      HAR3   CAR    HAR2    109.470    3.000
 WPF      HAR3   CAR    HAR1    109.470    3.000
 WPF      HAR2   CAR    HAR1    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
 WPF      CONST_1  CL1    CAI    CAS    CAT      180.000    0.000   0
 WPF      CONST_2  CAI    CAS    CAT    CAU        0.000    0.000   0
 WPF      CONST_3  CL1    CAI    CAJ    CAK      180.000    0.000   0
 WPF      CONST_4  CAI    CAJ    CAK    CAL      180.000    0.000   0
 WPF      CONST_5  CAJ    CAK    CAU    NAV      180.000    0.000   0
 WPF      CONST_6  CAK    CAU    CAT    CAS        0.000    0.000   0
 WPF      CONST_7  CAK    CAU    NAV    CAW       30.000    0.000   0
 WPF      CONST_8  CAU    NAV    CAW    CAX      180.000    0.000   0
 WPF      var_1    NAV    CAW    CAX    HAX1     -94.994   20.000   1
 WPF      CONST_9  CAJ    CAK    CAL    NAM      150.000    0.000   0
 WPF      var_2    CAK    CAL    CAF    CAE      -78.674   20.000   1
 WPF      CONST_10 CAL    CAF    CAG    CAD      180.000    0.000   0
 WPF      CONST_11 CAL    CAF    CAE    CAB      180.000    0.000   0
 WPF      CONST_12 CAF    CAE    CAB    CAC        0.000    0.000   0
 WPF      CONST_13 CAE    CAB    CAC    CAD        0.000    0.000   0
 WPF      var_3    CAB    CAC    CAA    HAA1     -89.989   20.000   1
 WPF      CONST_14 CAB    CAC    CAD    CAG        0.000    0.000   0
 WPF      CONST_15 CAC    CAD    CAG    CAF        0.000    0.000   0
 WPF      CONST_16 CAK    CAL    NAM    CAN     -150.000    0.000   0
 WPF      CONST_17 CAL    NAM    CAW    NAV      -30.000    0.000   0
 WPF      var_4    CAL    NAM    CAN    CAO       94.138   20.000   1
 WPF      var_5    NAM    CAN    CAO    CAP     -179.457   20.000   3
 WPF      var_6    CAN    CAO    CAP    NAQ      179.981   20.000   3
 WPF      var_7    CAO    CAP    NAQ    CAR      169.945   20.000   1
 WPF      var_8    CAP    NAQ    CAY    HAY1     -64.025   20.000   1
 WPF      var_9    CAP    NAQ    CAR    HAR1     179.960   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
 WPF      chir_01  NAQ    CAR    CAY    CAP       negativ
 WPF      chir_02  CAL    NAM    CAK    CAF       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
 WPF      plan-1    NAM       0.020
 WPF      plan-1    CAN       0.020
 WPF      plan-1    CAW       0.020
 WPF      plan-1    CAL       0.020
 WPF      plan-1    NAV       0.020
 WPF      plan-1    CAX       0.020
 WPF      plan-1    CAU       0.020
 WPF      plan-1    CAT       0.020
 WPF      plan-1    CAK       0.020
 WPF      plan-1    CAS       0.020
 WPF      plan-1    CAI       0.020
 WPF      plan-1    CAJ       0.020
 WPF      plan-1    HAT       0.020
 WPF      plan-1    HAS       0.020
 WPF      plan-1    CL1       0.020
 WPF      plan-1    HAJ       0.020
 WPF      plan-2    CAF       0.020
 WPF      plan-2    CAL       0.020
 WPF      plan-2    CAG       0.020
 WPF      plan-2    CAE       0.020
 WPF      plan-2    CAD       0.020
 WPF      plan-2    CAC       0.020
 WPF      plan-2    CAB       0.020
 WPF      plan-2    HAG       0.020
 WPF      plan-2    HAD       0.020
 WPF      plan-2    CAA       0.020
 WPF      plan-2    HAB       0.020
 WPF      plan-2    HAE       0.020
# ------------------------------------------------------
