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
WP6      WP6 '(4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PH' non-polymer        44  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WP6
#
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
 WP6           CL     CL   CL        0.000      0.000    0.000    0.000
 WP6           CAJ    C    CR6       0.000     -1.603    0.452   -0.489
 WP6           CAK    C    CR16      0.000     -2.686    0.132    0.313
 WP6           HAK    H    H         0.000     -2.533   -0.399    1.244
 WP6           CAR    C    CR16      0.000     -1.795    1.131   -1.681
 WP6           HAR    H    H         0.000     -0.944    1.378   -2.304
 WP6           CAS    C    CR16      0.000     -3.066    1.496   -2.078
 WP6           HAS    H    H         0.000     -3.212    2.027   -3.010
 WP6           CAT    C    CR66      0.000     -4.160    1.178   -1.274
 WP6           CAL    C    CR66      0.000     -3.958    0.490   -0.076
 WP6           NAU    N    NRD6      0.000     -5.427    1.535   -1.653
 WP6           CAV    C    CR6       0.000     -6.413    1.517   -0.805
 WP6           CAW    C    CH3       0.000     -7.794    1.918   -1.254
 WP6           HAW3   H    H         0.000     -8.460    1.107   -1.113
 WP6           HAW2   H    H         0.000     -8.123    2.748   -0.686
 WP6           HAW1   H    H         0.000     -7.769    2.180   -2.280
 WP6           NAN    N    NR6       0.000     -6.205    1.136    0.496
 WP6           CAM    C    CH1       0.000     -5.152    0.150    0.782
 WP6           HAM    H    H         0.000     -4.875    0.199    1.845
 WP6           CAE    C    CR6       0.000     -5.644   -1.235    0.447
 WP6           CAF    C    CR16      0.000     -6.437   -1.435   -0.666
 WP6           HAF    H    H         0.000     -6.706   -0.597   -1.298
 WP6           CAC    C    CR16      0.000     -6.889   -2.705   -0.974
 WP6           HAC    H    H         0.000     -7.511   -2.862   -1.847
 WP6           CAB    C    CR16      0.000     -6.547   -3.774   -0.168
 WP6           HAB    H    H         0.000     -6.900   -4.769   -0.409
 WP6           CAA    C    CR16      0.000     -5.754   -3.573    0.947
 WP6           HAA    H    H         0.000     -5.486   -4.411    1.579
 WP6           CAD    C    CR16      0.000     -5.302   -2.304    1.255
 WP6           HAD    H    H         0.000     -4.681   -2.147    2.128
 WP6           CAO    C    CH2       0.000     -7.016    1.700    1.577
 WP6           HAO1   H    H         0.000     -7.111    0.966    2.381
 WP6           HAO2   H    H         0.000     -8.008    1.949    1.195
 WP6           CAP    C    CR6       0.000     -6.352    2.945    2.107
 WP6           CAG    C    CR16      0.000     -5.449    2.857    3.150
 WP6           HAG    H    H         0.000     -5.222    1.893    3.588
 WP6           CAH    C    CR16      0.000     -4.837    3.998    3.632
 WP6           HAH    H    H         0.000     -4.123    3.928    4.444
 WP6           CAQ    C    CR16      0.000     -5.135    5.229    3.078
 WP6           HAQ    H    H         0.000     -4.658    6.124    3.458
 WP6           CAY    C    CR16      0.000     -6.043    5.319    2.039
 WP6           HAY    H    H         0.000     -6.277    6.283    1.605
 WP6           CAX    C    CR16      0.000     -6.651    4.176    1.554
 WP6           HAX    H    H         0.000     -7.363    4.245    0.740
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
 WP6      CL     n/a    CAJ    START
 WP6      CAJ    CL     CAR    .
 WP6      CAK    CAJ    HAK    .
 WP6      HAK    CAK    .      .
 WP6      CAR    CAJ    CAS    .
 WP6      HAR    CAR    .      .
 WP6      CAS    CAR    CAT    .
 WP6      HAS    CAS    .      .
 WP6      CAT    CAS    NAU    .
 WP6      CAL    CAT    .      .
 WP6      NAU    CAT    CAV    .
 WP6      CAV    NAU    NAN    .
 WP6      CAW    CAV    HAW1   .
 WP6      HAW3   CAW    .      .
 WP6      HAW2   CAW    .      .
 WP6      HAW1   CAW    .      .
 WP6      NAN    CAV    CAO    .
 WP6      CAM    NAN    CAE    .
 WP6      HAM    CAM    .      .
 WP6      CAE    CAM    CAD    .
 WP6      CAF    CAE    CAC    .
 WP6      HAF    CAF    .      .
 WP6      CAC    CAF    CAB    .
 WP6      HAC    CAC    .      .
 WP6      CAB    CAC    CAA    .
 WP6      HAB    CAB    .      .
 WP6      CAA    CAB    HAA    .
 WP6      HAA    CAA    .      .
 WP6      CAD    CAE    HAD    .
 WP6      HAD    CAD    .      .
 WP6      CAO    NAN    CAP    .
 WP6      HAO1   CAO    .      .
 WP6      HAO2   CAO    .      .
 WP6      CAP    CAO    CAG    .
 WP6      CAG    CAP    CAH    .
 WP6      HAG    CAG    .      .
 WP6      CAH    CAG    CAQ    .
 WP6      HAH    CAH    .      .
 WP6      CAQ    CAH    CAY    .
 WP6      HAQ    CAQ    .      .
 WP6      CAY    CAQ    CAX    .
 WP6      HAY    CAY    .      .
 WP6      CAX    CAY    HAX    .
 WP6      HAX    CAX    .      END
 WP6      CAD    CAA    .    ADD
 WP6      CAM    CAL    .    ADD
 WP6      CAL    CAK    .    ADD
 WP6      CAP    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
 WP6      CAD    CAA       single      1.390    0.020
 WP6      CAD    CAE       double      1.390    0.020
 WP6      CAA    CAB       double      1.390    0.020
 WP6      CAB    CAC       single      1.390    0.020
 WP6      CAC    CAF       double      1.390    0.020
 WP6      CAF    CAE       single      1.390    0.020
 WP6      CAE    CAM       single      1.480    0.020
 WP6      CAM    CAL       single      1.460    0.020
 WP6      CAM    NAN       single      1.465    0.020
 WP6      CAL    CAK       single      1.390    0.020
 WP6      CAL    CAT       double      1.490    0.020
 WP6      CAK    CAJ       double      1.390    0.020
 WP6      CAJ    CL        single      1.795    0.020
 WP6      CAR    CAJ       single      1.390    0.020
 WP6      CAS    CAR       double      1.390    0.020
 WP6      CAT    CAS       single      1.390    0.020
 WP6      NAU    CAT       single      1.350    0.020
 WP6      CAV    NAU       double      1.350    0.020
 WP6      CAW    CAV       single      1.506    0.020
 WP6      NAN    CAV       single      1.410    0.020
 WP6      CAO    NAN       single      1.465    0.020
 WP6      CAP    CAO       single      1.511    0.020
 WP6      CAP    CAX       single      1.390    0.020
 WP6      CAG    CAP       double      1.390    0.020
 WP6      CAX    CAY       double      1.390    0.020
 WP6      CAY    CAQ       single      1.390    0.020
 WP6      CAQ    CAH       double      1.390    0.020
 WP6      CAH    CAG       single      1.390    0.020
 WP6      HAD    CAD       single      1.083    0.020
 WP6      HAA    CAA       single      1.083    0.020
 WP6      HAB    CAB       single      1.083    0.020
 WP6      HAC    CAC       single      1.083    0.020
 WP6      HAF    CAF       single      1.083    0.020
 WP6      HAM    CAM       single      1.099    0.020
 WP6      HAK    CAK       single      1.083    0.020
 WP6      HAR    CAR       single      1.083    0.020
 WP6      HAS    CAS       single      1.083    0.020
 WP6      HAW1   CAW       single      1.059    0.020
 WP6      HAW2   CAW       single      1.059    0.020
 WP6      HAW3   CAW       single      1.059    0.020
 WP6      HAO1   CAO       single      1.092    0.020
 WP6      HAO2   CAO       single      1.092    0.020
 WP6      HAX    CAX       single      1.083    0.020
 WP6      HAG    CAG       single      1.083    0.020
 WP6      HAY    CAY       single      1.083    0.020
 WP6      HAQ    CAQ       single      1.083    0.020
 WP6      HAH    CAH       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
 WP6      CL     CAJ    CAK     120.000    3.000
 WP6      CL     CAJ    CAR     120.000    3.000
 WP6      CAK    CAJ    CAR     120.000    3.000
 WP6      CAJ    CAK    HAK     120.000    3.000
 WP6      CAJ    CAK    CAL     120.000    3.000
 WP6      HAK    CAK    CAL     120.000    3.000
 WP6      CAJ    CAR    HAR     120.000    3.000
 WP6      CAJ    CAR    CAS     120.000    3.000
 WP6      HAR    CAR    CAS     120.000    3.000
 WP6      CAR    CAS    HAS     120.000    3.000
 WP6      CAR    CAS    CAT     120.000    3.000
 WP6      HAS    CAS    CAT     120.000    3.000
 WP6      CAS    CAT    CAL     120.000    3.000
 WP6      CAS    CAT    NAU     120.000    3.000
 WP6      CAL    CAT    NAU     120.000    3.000
 WP6      CAT    CAL    CAM     120.000    3.000
 WP6      CAT    CAL    CAK     120.000    3.000
 WP6      CAM    CAL    CAK     120.000    3.000
 WP6      CAT    NAU    CAV     120.000    3.000
 WP6      NAU    CAV    CAW     120.000    3.000
 WP6      NAU    CAV    NAN     120.000    3.000
 WP6      CAW    CAV    NAN     120.000    3.000
 WP6      CAV    CAW    HAW3    109.470    3.000
 WP6      CAV    CAW    HAW2    109.470    3.000
 WP6      CAV    CAW    HAW1    109.470    3.000
 WP6      HAW3   CAW    HAW2    109.470    3.000
 WP6      HAW3   CAW    HAW1    109.470    3.000
 WP6      HAW2   CAW    HAW1    109.470    3.000
 WP6      CAV    NAN    CAM     120.000    3.000
 WP6      CAV    NAN    CAO     120.000    3.000
 WP6      CAM    NAN    CAO     120.000    3.000
 WP6      NAN    CAM    HAM     109.470    3.000
 WP6      NAN    CAM    CAE     109.500    3.000
 WP6      NAN    CAM    CAL     109.500    3.000
 WP6      HAM    CAM    CAE     109.470    3.000
 WP6      HAM    CAM    CAL     109.500    3.000
 WP6      CAE    CAM    CAL     109.500    3.000
 WP6      CAM    CAE    CAF     120.000    3.000
 WP6      CAM    CAE    CAD     120.000    3.000
 WP6      CAF    CAE    CAD     120.000    3.000
 WP6      CAE    CAF    HAF     120.000    3.000
 WP6      CAE    CAF    CAC     120.000    3.000
 WP6      HAF    CAF    CAC     120.000    3.000
 WP6      CAF    CAC    HAC     120.000    3.000
 WP6      CAF    CAC    CAB     120.000    3.000
 WP6      HAC    CAC    CAB     120.000    3.000
 WP6      CAC    CAB    HAB     120.000    3.000
 WP6      CAC    CAB    CAA     120.000    3.000
 WP6      HAB    CAB    CAA     120.000    3.000
 WP6      CAB    CAA    HAA     120.000    3.000
 WP6      CAB    CAA    CAD     120.000    3.000
 WP6      HAA    CAA    CAD     120.000    3.000
 WP6      CAE    CAD    HAD     120.000    3.000
 WP6      CAE    CAD    CAA     120.000    3.000
 WP6      HAD    CAD    CAA     120.000    3.000
 WP6      NAN    CAO    HAO1    109.470    3.000
 WP6      NAN    CAO    HAO2    109.470    3.000
 WP6      NAN    CAO    CAP     109.500    3.000
 WP6      HAO1   CAO    HAO2    107.900    3.000
 WP6      HAO1   CAO    CAP     109.470    3.000
 WP6      HAO2   CAO    CAP     109.470    3.000
 WP6      CAO    CAP    CAG     120.000    3.000
 WP6      CAO    CAP    CAX     120.000    3.000
 WP6      CAG    CAP    CAX     120.000    3.000
 WP6      CAP    CAG    HAG     120.000    3.000
 WP6      CAP    CAG    CAH     120.000    3.000
 WP6      HAG    CAG    CAH     120.000    3.000
 WP6      CAG    CAH    HAH     120.000    3.000
 WP6      CAG    CAH    CAQ     120.000    3.000
 WP6      HAH    CAH    CAQ     120.000    3.000
 WP6      CAH    CAQ    HAQ     120.000    3.000
 WP6      CAH    CAQ    CAY     120.000    3.000
 WP6      HAQ    CAQ    CAY     120.000    3.000
 WP6      CAQ    CAY    HAY     120.000    3.000
 WP6      CAQ    CAY    CAX     120.000    3.000
 WP6      HAY    CAY    CAX     120.000    3.000
 WP6      CAY    CAX    HAX     120.000    3.000
 WP6      CAY    CAX    CAP     120.000    3.000
 WP6      HAX    CAX    CAP     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
 WP6      CONST_1  CL     CAJ    CAK    CAL      180.000    0.000   0
 WP6      CONST_2  CL     CAJ    CAR    CAS      180.000    0.000   0
 WP6      CONST_3  CAJ    CAR    CAS    CAT        0.000    0.000   0
 WP6      CONST_4  CAR    CAS    CAT    NAU      180.000    0.000   0
 WP6      CONST_5  CAS    CAT    CAL    CAM      180.000    0.000   0
 WP6      CONST_6  CAT    CAL    CAK    CAJ        0.000    0.000   0
 WP6      CONST_7  CAS    CAT    NAU    CAV     -150.000    0.000   0
 WP6      CONST_8  CAT    NAU    CAV    NAN        0.000    0.000   0
 WP6      var_1    NAU    CAV    CAW    HAW1      -0.028   20.000   1
 WP6      CONST_9  NAU    CAV    NAN    CAO      150.000    0.000   0
 WP6      CONST_10 CAV    NAN    CAM    CAE      -90.000    0.000   0
 WP6      CONST_11 NAN    CAM    CAL    CAT      -30.000    0.000   0
 WP6      var_2    NAN    CAM    CAE    CAD     -141.743   20.000   1
 WP6      CONST_12 CAM    CAE    CAF    CAC      180.000    0.000   0
 WP6      CONST_13 CAE    CAF    CAC    CAB        0.000    0.000   0
 WP6      CONST_14 CAF    CAC    CAB    CAA        0.000    0.000   0
 WP6      CONST_15 CAC    CAB    CAA    CAD        0.000    0.000   0
 WP6      CONST_16 CAM    CAE    CAD    CAA      180.000    0.000   0
 WP6      CONST_17 CAE    CAD    CAA    CAB        0.000    0.000   0
 WP6      var_3    CAV    NAN    CAO    CAP      -90.049   20.000   1
 WP6      var_4    NAN    CAO    CAP    CAG      -90.284   20.000   2
 WP6      CONST_18 CAO    CAP    CAX    CAY      180.000    0.000   0
 WP6      CONST_19 CAO    CAP    CAG    CAH      180.000    0.000   0
 WP6      CONST_20 CAP    CAG    CAH    CAQ        0.000    0.000   0
 WP6      CONST_21 CAG    CAH    CAQ    CAY        0.000    0.000   0
 WP6      CONST_22 CAH    CAQ    CAY    CAX        0.000    0.000   0
 WP6      CONST_23 CAQ    CAY    CAX    CAP        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
 WP6      chir_01  CAM    CAE    CAL    NAN       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
 WP6      plan-1    CAD       0.020
 WP6      plan-1    CAA       0.020
 WP6      plan-1    CAE       0.020
 WP6      plan-1    HAD       0.020
 WP6      plan-1    CAB       0.020
 WP6      plan-1    CAC       0.020
 WP6      plan-1    CAF       0.020
 WP6      plan-1    HAA       0.020
 WP6      plan-1    HAB       0.020
 WP6      plan-1    HAC       0.020
 WP6      plan-1    HAF       0.020
 WP6      plan-1    CAM       0.020
 WP6      plan-2    CAL       0.020
 WP6      plan-2    CAM       0.020
 WP6      plan-2    CAK       0.020
 WP6      plan-2    CAT       0.020
 WP6      plan-2    CAJ       0.020
 WP6      plan-2    CAR       0.020
 WP6      plan-2    CAS       0.020
 WP6      plan-2    HAK       0.020
 WP6      plan-2    CL        0.020
 WP6      plan-2    HAR       0.020
 WP6      plan-2    HAS       0.020
 WP6      plan-2    NAU       0.020
 WP6      plan-2    CAV       0.020
 WP6      plan-2    NAN       0.020
 WP6      plan-2    CAW       0.020
 WP6      plan-2    CAO       0.020
 WP6      plan-3    CAP       0.020
 WP6      plan-3    CAO       0.020
 WP6      plan-3    CAX       0.020
 WP6      plan-3    CAG       0.020
 WP6      plan-3    CAY       0.020
 WP6      plan-3    CAQ       0.020
 WP6      plan-3    CAH       0.020
 WP6      plan-3    HAX       0.020
 WP6      plan-3    HAY       0.020
 WP6      plan-3    HAQ       0.020
 WP6      plan-3    HAH       0.020
 WP6      plan-3    HAG       0.020
# ------------------------------------------------------
