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
ZYN      ZYN '6-(3-chloro-4-fluorobenzyl)-4-hydrox' non-polymer        53  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYN
#
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
 ZYN           CLAJ   CL   CL        0.000      0.000    0.000    0.000
 ZYN           CAU    C    CR6       0.000     -1.385    0.840    0.625
 ZYN           CAS    C    CR6       0.000     -1.449    2.221    0.557
 ZYN           CAK    C    CR16      0.000     -2.554    2.888    1.056
 ZYN           HAK    H    H         0.000     -2.604    3.969    1.004
 ZYN           FAI    F    F         0.000     -0.431    2.918    0.003
 ZYN           CAM    C    CR16      0.000     -2.427    0.128    1.192
 ZYN           HAM    H    H         0.000     -2.379   -0.952    1.245
 ZYN           CAT    C    CR6       0.000     -3.530    0.796    1.690
 ZYN           CAL    C    CR16      0.000     -3.594    2.176    1.622
 ZYN           HAL    H    H         0.000     -4.459    2.697    2.012
 ZYN           CAP    C    CH2       0.000     -4.665    0.020    2.307
 ZYN           HAP    H    H         0.000     -5.144    0.628    3.077
 ZYN           HAPA   H    H         0.000     -4.276   -0.896    2.758
 ZYN           NBC    N    N         0.000     -5.643   -0.321    1.273
 ZYN           CAO    C    CH2       0.000     -5.504   -1.575    0.537
 ZYN           HAOA   H    H         0.000     -4.855   -2.243    1.107
 ZYN           HAO    H    H         0.000     -5.046   -1.362   -0.431
 ZYN           CAR    C    C         0.000     -6.657    0.529    1.015
 ZYN           OAF    O    O         0.000     -6.686    1.627    1.534
 ZYN           CAX    C    CR6       0.000     -7.734    0.109    0.095
 ZYN           CAW    C    CR6       0.000     -7.835   -1.254   -0.267
 ZYN           CAN    C    CH2       0.000     -6.861   -2.241    0.324
 ZYN           HANA   H    H         0.000     -6.749   -3.086   -0.359
 ZYN           HAN    H    H         0.000     -7.248   -2.597    1.281
 ZYN           CAY    C    CR6       0.000     -8.801   -1.664   -1.130
 ZYN           CAQ    C    C         0.000     -8.873   -3.087   -1.508
 ZYN           OAE    O    O         0.000     -8.276   -3.488   -2.489
 ZYN           NBB    N    N         0.000     -9.603   -3.945   -0.766
 ZYN           CAD    C    CH3       0.000    -10.234   -3.487    0.474
 ZYN           HADB   H    H         0.000    -10.552   -2.482    0.361
 ZYN           HADA   H    H         0.000    -11.072   -4.098    0.692
 ZYN           HAD    H    H         0.000     -9.537   -3.547    1.270
 ZYN           CAC    C    CH3       0.000     -9.764   -5.335   -1.201
 ZYN           HACB   H    H         0.000     -8.909   -5.638   -1.749
 ZYN           HACA   H    H         0.000     -9.879   -5.961   -0.354
 ZYN           HAC    H    H         0.000    -10.622   -5.417   -1.818
 ZYN           NBD    N    NR6       0.000     -9.710   -0.781   -1.660
 ZYN           CBA    C    CH1       0.000    -10.719   -1.267   -2.605
 ZYN           HBA    H    H         0.000    -10.568   -2.341   -2.782
 ZYN           CAB    C    CH3       0.000    -10.585   -0.508   -3.927
 ZYN           HABB   H    H         0.000     -9.618   -0.667   -4.330
 ZYN           HABA   H    H         0.000    -11.314   -0.859   -4.611
 ZYN           HAB    H    H         0.000    -10.731    0.527   -3.757
 ZYN           CAA    C    CH3       0.000    -12.115   -1.037   -2.023
 ZYN           HAAB   H    H         0.000    -12.228   -1.607   -1.138
 ZYN           HAAA   H    H         0.000    -12.240   -0.009   -1.799
 ZYN           HAA    H    H         0.000    -12.846   -1.335   -2.730
 ZYN           CAZ    C    CR6       0.000     -9.690    0.524   -1.325
 ZYN           OAG    O    O         0.000    -10.519    1.290   -1.784
 ZYN           CAV    C    CR6       0.000     -8.657    1.015   -0.400
 ZYN           OAH    O    OH1       0.000     -8.609    2.319   -0.040
 ZYN           HOAH   H    H         0.000     -9.325    2.798   -0.479
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
 ZYN      CLAJ   n/a    CAU    START
 ZYN      CAU    CLAJ   CAM    .
 ZYN      CAS    CAU    FAI    .
 ZYN      CAK    CAS    HAK    .
 ZYN      HAK    CAK    .      .
 ZYN      FAI    CAS    .      .
 ZYN      CAM    CAU    CAT    .
 ZYN      HAM    CAM    .      .
 ZYN      CAT    CAM    CAP    .
 ZYN      CAL    CAT    HAL    .
 ZYN      HAL    CAL    .      .
 ZYN      CAP    CAT    NBC    .
 ZYN      HAP    CAP    .      .
 ZYN      HAPA   CAP    .      .
 ZYN      NBC    CAP    CAR    .
 ZYN      CAO    NBC    HAO    .
 ZYN      HAOA   CAO    .      .
 ZYN      HAO    CAO    .      .
 ZYN      CAR    NBC    CAX    .
 ZYN      OAF    CAR    .      .
 ZYN      CAX    CAR    CAW    .
 ZYN      CAW    CAX    CAY    .
 ZYN      CAN    CAW    HAN    .
 ZYN      HANA   CAN    .      .
 ZYN      HAN    CAN    .      .
 ZYN      CAY    CAW    NBD    .
 ZYN      CAQ    CAY    NBB    .
 ZYN      OAE    CAQ    .      .
 ZYN      NBB    CAQ    CAC    .
 ZYN      CAD    NBB    HAD    .
 ZYN      HADB   CAD    .      .
 ZYN      HADA   CAD    .      .
 ZYN      HAD    CAD    .      .
 ZYN      CAC    NBB    HAC    .
 ZYN      HACB   CAC    .      .
 ZYN      HACA   CAC    .      .
 ZYN      HAC    CAC    .      .
 ZYN      NBD    CAY    CAZ    .
 ZYN      CBA    NBD    CAA    .
 ZYN      HBA    CBA    .      .
 ZYN      CAB    CBA    HAB    .
 ZYN      HABB   CAB    .      .
 ZYN      HABA   CAB    .      .
 ZYN      HAB    CAB    .      .
 ZYN      CAA    CBA    HAA    .
 ZYN      HAAB   CAA    .      .
 ZYN      HAAA   CAA    .      .
 ZYN      HAA    CAA    .      .
 ZYN      CAZ    NBD    CAV    .
 ZYN      OAG    CAZ    .      .
 ZYN      CAV    CAZ    OAH    .
 ZYN      OAH    CAV    HOAH   .
 ZYN      HOAH   OAH    .      END
 ZYN      CAK    CAL    .    ADD
 ZYN      CAN    CAO    .    ADD
 ZYN      CAV    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
 ZYN      CAA    CBA       single      1.524    0.020
 ZYN      CAB    CBA       single      1.524    0.020
 ZYN      CAC    NBB       single      1.455    0.020
 ZYN      CAD    NBB       single      1.455    0.020
 ZYN      OAE    CAQ       double      1.220    0.020
 ZYN      OAF    CAR       double      1.220    0.020
 ZYN      OAG    CAZ       double      1.250    0.020
 ZYN      OAH    CAV       single      1.362    0.020
 ZYN      FAI    CAS       single      1.345    0.020
 ZYN      CAU    CLAJ      single      1.795    0.020
 ZYN      CAK    CAL       double      1.390    0.020
 ZYN      CAK    CAS       single      1.390    0.020
 ZYN      CAL    CAT       single      1.390    0.020
 ZYN      CAT    CAM       double      1.390    0.020
 ZYN      CAM    CAU       single      1.390    0.020
 ZYN      CAN    CAO       single      1.524    0.020
 ZYN      CAN    CAW       single      1.511    0.020
 ZYN      CAO    NBC       single      1.455    0.020
 ZYN      CAP    CAT       single      1.511    0.020
 ZYN      NBC    CAP       single      1.455    0.020
 ZYN      CAQ    CAY       single      1.500    0.020
 ZYN      NBB    CAQ       single      1.330    0.020
 ZYN      CAX    CAR       single      1.500    0.020
 ZYN      CAR    NBC       single      1.330    0.020
 ZYN      CAS    CAU       double      1.487    0.020
 ZYN      CAV    CAX       double      1.487    0.020
 ZYN      CAV    CAZ       single      1.487    0.020
 ZYN      CAW    CAX       single      1.487    0.020
 ZYN      CAY    CAW       double      1.487    0.020
 ZYN      NBD    CAY       single      1.410    0.020
 ZYN      CAZ    NBD       single      1.410    0.020
 ZYN      CBA    NBD       single      1.465    0.020
 ZYN      HAA    CAA       single      1.059    0.020
 ZYN      HAAA   CAA       single      1.059    0.020
 ZYN      HAAB   CAA       single      1.059    0.020
 ZYN      HAB    CAB       single      1.059    0.020
 ZYN      HABA   CAB       single      1.059    0.020
 ZYN      HABB   CAB       single      1.059    0.020
 ZYN      HAC    CAC       single      1.059    0.020
 ZYN      HACA   CAC       single      1.059    0.020
 ZYN      HACB   CAC       single      1.059    0.020
 ZYN      HAD    CAD       single      1.059    0.020
 ZYN      HADA   CAD       single      1.059    0.020
 ZYN      HADB   CAD       single      1.059    0.020
 ZYN      HOAH   OAH       single      0.967    0.020
 ZYN      HAK    CAK       single      1.083    0.020
 ZYN      HAL    CAL       single      1.083    0.020
 ZYN      HAM    CAM       single      1.083    0.020
 ZYN      HAN    CAN       single      1.092    0.020
 ZYN      HANA   CAN       single      1.092    0.020
 ZYN      HAO    CAO       single      1.092    0.020
 ZYN      HAOA   CAO       single      1.092    0.020
 ZYN      HAP    CAP       single      1.092    0.020
 ZYN      HAPA   CAP       single      1.092    0.020
 ZYN      HBA    CBA       single      1.099    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
 ZYN      CLAJ   CAU    CAS     120.000    3.000
 ZYN      CLAJ   CAU    CAM     120.000    3.000
 ZYN      CAS    CAU    CAM     120.000    3.000
 ZYN      CAU    CAS    CAK     120.000    3.000
 ZYN      CAU    CAS    FAI     120.000    3.000
 ZYN      CAK    CAS    FAI     120.000    3.000
 ZYN      CAS    CAK    HAK     120.000    3.000
 ZYN      CAS    CAK    CAL     120.000    3.000
 ZYN      HAK    CAK    CAL     120.000    3.000
 ZYN      CAU    CAM    HAM     120.000    3.000
 ZYN      CAU    CAM    CAT     120.000    3.000
 ZYN      HAM    CAM    CAT     120.000    3.000
 ZYN      CAM    CAT    CAL     120.000    3.000
 ZYN      CAM    CAT    CAP     120.000    3.000
 ZYN      CAL    CAT    CAP     120.000    3.000
 ZYN      CAT    CAL    HAL     120.000    3.000
 ZYN      CAT    CAL    CAK     120.000    3.000
 ZYN      HAL    CAL    CAK     120.000    3.000
 ZYN      CAT    CAP    HAP     109.470    3.000
 ZYN      CAT    CAP    HAPA    109.470    3.000
 ZYN      CAT    CAP    NBC     109.470    3.000
 ZYN      HAP    CAP    HAPA    107.900    3.000
 ZYN      HAP    CAP    NBC     109.470    3.000
 ZYN      HAPA   CAP    NBC     109.470    3.000
 ZYN      CAP    NBC    CAO     120.000    3.000
 ZYN      CAP    NBC    CAR     127.000    3.000
 ZYN      CAO    NBC    CAR     127.000    3.000
 ZYN      NBC    CAO    HAOA    109.470    3.000
 ZYN      NBC    CAO    HAO     109.470    3.000
 ZYN      NBC    CAO    CAN     105.000    3.000
 ZYN      HAOA   CAO    HAO     107.900    3.000
 ZYN      HAOA   CAO    CAN     109.470    3.000
 ZYN      HAO    CAO    CAN     109.470    3.000
 ZYN      NBC    CAR    OAF     123.000    3.000
 ZYN      NBC    CAR    CAX     120.000    3.000
 ZYN      OAF    CAR    CAX     120.500    3.000
 ZYN      CAR    CAX    CAW     120.000    3.000
 ZYN      CAR    CAX    CAV     120.000    3.000
 ZYN      CAW    CAX    CAV     120.000    3.000
 ZYN      CAX    CAW    CAN     120.000    3.000
 ZYN      CAX    CAW    CAY     120.000    3.000
 ZYN      CAN    CAW    CAY     120.000    3.000
 ZYN      CAW    CAN    HANA    109.470    3.000
 ZYN      CAW    CAN    HAN     109.470    3.000
 ZYN      CAW    CAN    CAO     109.470    3.000
 ZYN      HANA   CAN    HAN     107.900    3.000
 ZYN      HANA   CAN    CAO     109.470    3.000
 ZYN      HAN    CAN    CAO     109.470    3.000
 ZYN      CAW    CAY    CAQ     120.000    3.000
 ZYN      CAW    CAY    NBD     120.000    3.000
 ZYN      CAQ    CAY    NBD     120.000    3.000
 ZYN      CAY    CAQ    OAE     120.500    3.000
 ZYN      CAY    CAQ    NBB     120.000    3.000
 ZYN      OAE    CAQ    NBB     123.000    3.000
 ZYN      CAQ    NBB    CAD     127.000    3.000
 ZYN      CAQ    NBB    CAC     127.000    3.000
 ZYN      CAD    NBB    CAC     120.000    3.000
 ZYN      NBB    CAD    HADB    109.470    3.000
 ZYN      NBB    CAD    HADA    109.470    3.000
 ZYN      NBB    CAD    HAD     109.470    3.000
 ZYN      HADB   CAD    HADA    109.470    3.000
 ZYN      HADB   CAD    HAD     109.470    3.000
 ZYN      HADA   CAD    HAD     109.470    3.000
 ZYN      NBB    CAC    HACB    109.470    3.000
 ZYN      NBB    CAC    HACA    109.470    3.000
 ZYN      NBB    CAC    HAC     109.470    3.000
 ZYN      HACB   CAC    HACA    109.470    3.000
 ZYN      HACB   CAC    HAC     109.470    3.000
 ZYN      HACA   CAC    HAC     109.470    3.000
 ZYN      CAY    NBD    CBA     120.000    3.000
 ZYN      CAY    NBD    CAZ     120.000    3.000
 ZYN      CBA    NBD    CAZ     120.000    3.000
 ZYN      NBD    CBA    HBA     109.470    3.000
 ZYN      NBD    CBA    CAB     109.500    3.000
 ZYN      NBD    CBA    CAA     109.500    3.000
 ZYN      HBA    CBA    CAB     108.340    3.000
 ZYN      HBA    CBA    CAA     108.340    3.000
 ZYN      CAB    CBA    CAA     111.000    3.000
 ZYN      CBA    CAB    HABB    109.470    3.000
 ZYN      CBA    CAB    HABA    109.470    3.000
 ZYN      CBA    CAB    HAB     109.470    3.000
 ZYN      HABB   CAB    HABA    109.470    3.000
 ZYN      HABB   CAB    HAB     109.470    3.000
 ZYN      HABA   CAB    HAB     109.470    3.000
 ZYN      CBA    CAA    HAAB    109.470    3.000
 ZYN      CBA    CAA    HAAA    109.470    3.000
 ZYN      CBA    CAA    HAA     109.470    3.000
 ZYN      HAAB   CAA    HAAA    109.470    3.000
 ZYN      HAAB   CAA    HAA     109.470    3.000
 ZYN      HAAA   CAA    HAA     109.470    3.000
 ZYN      NBD    CAZ    OAG     120.000    3.000
 ZYN      NBD    CAZ    CAV     120.000    3.000
 ZYN      OAG    CAZ    CAV     120.000    3.000
 ZYN      CAZ    CAV    OAH     120.000    3.000
 ZYN      CAZ    CAV    CAX     120.000    3.000
 ZYN      OAH    CAV    CAX     120.000    3.000
 ZYN      CAV    OAH    HOAH    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
 ZYN      CONST_1  CLAJ   CAU    CAS    FAI        0.000    0.000   0
 ZYN      CONST_2  CAU    CAS    CAK    CAL        0.000    0.000   0
 ZYN      CONST_3  CAS    CAK    CAL    CAT        0.000    0.000   0
 ZYN      CONST_4  CLAJ   CAU    CAM    CAT      180.000    0.000   0
 ZYN      CONST_5  CAU    CAM    CAT    CAP      180.000    0.000   0
 ZYN      CONST_6  CAM    CAT    CAL    CAK        0.000    0.000   0
 ZYN      var_1    CAM    CAT    CAP    NBC      -89.974   20.000   2
 ZYN      var_2    CAT    CAP    NBC    CAR      -89.998   20.000   1
 ZYN      var_3    CAP    NBC    CAO    CAN      150.000   20.000   1
 ZYN      CONST_7  CAP    NBC    CAR    CAX      180.000    0.000   0
 ZYN      var_4    NBC    CAR    CAX    CAW        0.000   20.000   1
 ZYN      CONST_8  CAR    CAX    CAW    CAY      180.000    0.000   0
 ZYN      var_5    CAX    CAW    CAN    CAO      -30.000   20.000   2
 ZYN      var_6    CAW    CAN    CAO    NBC       60.000   20.000   3
 ZYN      CONST_9  CAX    CAW    CAY    NBD        0.000    0.000   0
 ZYN      var_7    CAW    CAY    CAQ    NBB       88.660   20.000   1
 ZYN      CONST_10 CAY    CAQ    NBB    CAC      180.000    0.000   0
 ZYN      var_8    CAQ    NBB    CAD    HAD      -84.832   20.000   1
 ZYN      var_9    CAQ    NBB    CAC    HAC      -89.992   20.000   1
 ZYN      CONST_11 CAW    CAY    NBD    CAZ        0.000    0.000   0
 ZYN      var_10   CAY    NBD    CBA    CAA      118.387   20.000   1
 ZYN      var_11   NBD    CBA    CAB    HAB      -60.024   20.000   3
 ZYN      var_12   NBD    CBA    CAA    HAA      176.679   20.000   3
 ZYN      CONST_12 CAY    NBD    CAZ    CAV        0.000    0.000   0
 ZYN      CONST_13 NBD    CAZ    CAV    OAH      180.000    0.000   0
 ZYN      CONST_14 CAZ    CAV    CAX    CAR      180.000    0.000   0
 ZYN      var_13   CAZ    CAV    OAH    HOAH       0.002   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
 ZYN      chir_01  CBA    CAA    CAB    NBD       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
 ZYN      plan-1    CAK       0.020
 ZYN      plan-1    CAL       0.020
 ZYN      plan-1    CAS       0.020
 ZYN      plan-1    HAK       0.020
 ZYN      plan-1    CAM       0.020
 ZYN      plan-1    CAT       0.020
 ZYN      plan-1    CAU       0.020
 ZYN      plan-1    HAL       0.020
 ZYN      plan-1    HAM       0.020
 ZYN      plan-1    FAI       0.020
 ZYN      plan-1    CAP       0.020
 ZYN      plan-1    CLAJ      0.020
 ZYN      plan-2    CAQ       0.020
 ZYN      plan-2    OAE       0.020
 ZYN      plan-2    CAY       0.020
 ZYN      plan-2    NBB       0.020
 ZYN      plan-3    CAR       0.020
 ZYN      plan-3    OAF       0.020
 ZYN      plan-3    CAX       0.020
 ZYN      plan-3    NBC       0.020
 ZYN      plan-4    CAV       0.020
 ZYN      plan-4    OAH       0.020
 ZYN      plan-4    CAX       0.020
 ZYN      plan-4    CAZ       0.020
 ZYN      plan-4    CAW       0.020
 ZYN      plan-4    CAY       0.020
 ZYN      plan-4    NBD       0.020
 ZYN      plan-4    CAN       0.020
 ZYN      plan-4    CAR       0.020
 ZYN      plan-4    CAQ       0.020
 ZYN      plan-4    OAG       0.020
 ZYN      plan-4    CBA       0.020
 ZYN      plan-5    NBB       0.020
 ZYN      plan-5    CAC       0.020
 ZYN      plan-5    CAD       0.020
 ZYN      plan-5    CAQ       0.020
 ZYN      plan-6    NBC       0.020
 ZYN      plan-6    CAO       0.020
 ZYN      plan-6    CAP       0.020
 ZYN      plan-6    CAR       0.020
# ------------------------------------------------------
