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
ZZV      ZZV 'N-[7-(4-fluorobenzyl)-9-hydroxy-8-ox' non-polymer        47  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZV
#
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
 ZZV           FAG    F    F         0.000      0.000    0.000    0.000
 ZZV           CAS    C    CR6       0.000     -1.189    0.204    0.608
 ZZV           CAJ    C    CR16      0.000     -1.695    1.487    0.726
 ZZV           HAJ    H    H         0.000     -1.137    2.328    0.332
 ZZV           CAK    C    CR16      0.000     -1.902   -0.870    1.112
 ZZV           HAK    H    H         0.000     -1.507   -1.874    1.020
 ZZV           CAM    C    CR16      0.000     -3.119   -0.661    1.734
 ZZV           HAM    H    H         0.000     -3.678   -1.501    2.129
 ZZV           CAT    C    CR6       0.000     -3.623    0.621    1.852
 ZZV           CAL    C    CR16      0.000     -2.911    1.694    1.348
 ZZV           HAL    H    H         0.000     -3.307    2.698    1.442
 ZZV           CAO    C    CH2       0.000     -4.950    0.849    2.530
 ZZV           HAO    H    H         0.000     -4.952    1.833    3.003
 ZZV           HAOA   H    H         0.000     -5.106    0.080    3.290
 ZZV           NBB    N    NR5       0.000     -6.024    0.781    1.536
 ZZV           CAP    C    CH2       0.000     -6.752   -0.432    1.151
 ZZV           H18    H    H         0.000     -7.277   -0.863    2.007
 ZZV           HAP    H    H         0.000     -6.075   -1.178    0.728
 ZZV           CAR    C    CR5       0.000     -6.501    1.820    0.831
 ZZV           OAC    O    O         0.000     -6.100    2.964    0.924
 ZZV           CAW    C    CR56      0.000     -7.578    1.377   -0.071
 ZZV           CAV    C    CR56      0.000     -7.754   -0.009    0.105
 ZZV           CAX    C    CR6       0.000     -8.691   -0.694   -0.606
 ZZV           NBA    N    N         0.000     -8.847   -2.068   -0.413
 ZZV           SBC    S    ST        0.000     -7.974   -3.136   -1.329
 ZZV           OAD    O    OS        0.000     -7.883   -4.300   -0.518
 ZZV           OAE    O    OS        0.000     -6.810   -2.410   -1.701
 ZZV           CAB    C    CH3       0.000     -9.019   -3.451   -2.778
 ZZV           HABB   H    H         0.000     -9.213   -2.547   -3.318
 ZZV           HABA   H    H         0.000     -8.550   -4.139   -3.451
 ZZV           HAB    H    H         0.000     -9.962   -3.868   -2.491
 ZZV           CAA    C    CH3       0.000     -9.784   -2.564    0.598
 ZZV           HAAB   H    H         0.000     -9.439   -3.492    0.977
 ZZV           HAAA   H    H         0.000     -9.854   -1.865    1.391
 ZZV           HAA    H    H         0.000    -10.740   -2.698    0.161
 ZZV           CAY    C    CR66      0.000     -9.506   -0.013   -1.538
 ZZV           CAN    C    CR16      0.000    -10.481   -0.696   -2.286
 ZZV           HAN    H    H         0.000    -10.630   -1.762   -2.163
 ZZV           CAH    C    CR16      0.000    -11.235    0.021   -3.171
 ZZV           HAH    H    H         0.000    -11.994   -0.474   -3.763
 ZZV           CAZ    C    CR66      0.000     -9.344    1.380   -1.730
 ZZV           NAQ    N    NRD6      0.000    -10.115    2.024   -2.612
 ZZV           CAI    C    CR16      0.000    -11.025    1.391   -3.312
 ZZV           HAI    H    H         0.000    -11.630    1.947   -4.017
 ZZV           CAU    C    CR6       0.000     -8.368    2.072   -0.984
 ZZV           OAF    O    OH1       0.000     -8.198    3.407   -1.154
 ZZV           HOAF   H    H         0.000     -7.544    3.563   -1.848
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
 ZZV      FAG    n/a    CAS    START
 ZZV      CAS    FAG    CAK    .
 ZZV      CAJ    CAS    HAJ    .
 ZZV      HAJ    CAJ    .      .
 ZZV      CAK    CAS    CAM    .
 ZZV      HAK    CAK    .      .
 ZZV      CAM    CAK    CAT    .
 ZZV      HAM    CAM    .      .
 ZZV      CAT    CAM    CAO    .
 ZZV      CAL    CAT    HAL    .
 ZZV      HAL    CAL    .      .
 ZZV      CAO    CAT    NBB    .
 ZZV      HAO    CAO    .      .
 ZZV      HAOA   CAO    .      .
 ZZV      NBB    CAO    CAR    .
 ZZV      CAP    NBB    HAP    .
 ZZV      H18    CAP    .      .
 ZZV      HAP    CAP    .      .
 ZZV      CAR    NBB    CAW    .
 ZZV      OAC    CAR    .      .
 ZZV      CAW    CAR    CAV    .
 ZZV      CAV    CAW    CAX    .
 ZZV      CAX    CAV    CAY    .
 ZZV      NBA    CAX    CAA    .
 ZZV      SBC    NBA    CAB    .
 ZZV      OAD    SBC    .      .
 ZZV      OAE    SBC    .      .
 ZZV      CAB    SBC    HAB    .
 ZZV      HABB   CAB    .      .
 ZZV      HABA   CAB    .      .
 ZZV      HAB    CAB    .      .
 ZZV      CAA    NBA    HAA    .
 ZZV      HAAB   CAA    .      .
 ZZV      HAAA   CAA    .      .
 ZZV      HAA    CAA    .      .
 ZZV      CAY    CAX    CAZ    .
 ZZV      CAN    CAY    CAH    .
 ZZV      HAN    CAN    .      .
 ZZV      CAH    CAN    HAH    .
 ZZV      HAH    CAH    .      .
 ZZV      CAZ    CAY    CAU    .
 ZZV      NAQ    CAZ    CAI    .
 ZZV      CAI    NAQ    HAI    .
 ZZV      HAI    CAI    .      .
 ZZV      CAU    CAZ    OAF    .
 ZZV      OAF    CAU    HOAF   .
 ZZV      HOAF   OAF    .      END
 ZZV      CAH    CAI    .    ADD
 ZZV      CAJ    CAL    .    ADD
 ZZV      CAP    CAV    .    ADD
 ZZV      CAU    CAW    .    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
 ZZV      CAA    NBA       single      1.455    0.020
 ZZV      HAA    CAA       single      1.059    0.020
 ZZV      HAAA   CAA       single      1.059    0.020
 ZZV      HAAB   CAA       single      1.059    0.020
 ZZV      CAB    SBC       single      1.662    0.020
 ZZV      HAB    CAB       single      1.059    0.020
 ZZV      HABA   CAB       single      1.059    0.020
 ZZV      HABB   CAB       single      1.059    0.020
 ZZV      OAC    CAR       double      1.285    0.020
 ZZV      OAD    SBC       double      1.436    0.020
 ZZV      OAE    SBC       double      1.436    0.020
 ZZV      OAF    CAU       single      1.362    0.020
 ZZV      HOAF   OAF       single      0.967    0.020
 ZZV      CAS    FAG       single      1.345    0.020
 ZZV      CAH    CAI       double      1.390    0.020
 ZZV      CAH    CAN       single      1.390    0.020
 ZZV      HAH    CAH       single      1.083    0.020
 ZZV      CAI    NAQ       single      1.337    0.020
 ZZV      HAI    CAI       single      1.083    0.020
 ZZV      CAJ    CAL       double      1.390    0.020
 ZZV      CAJ    CAS       single      1.390    0.020
 ZZV      HAJ    CAJ       single      1.083    0.020
 ZZV      CAM    CAK       single      1.390    0.020
 ZZV      CAK    CAS       double      1.390    0.020
 ZZV      HAK    CAK       single      1.083    0.020
 ZZV      CAL    CAT       single      1.390    0.020
 ZZV      HAL    CAL       single      1.083    0.020
 ZZV      CAT    CAM       double      1.390    0.020
 ZZV      HAM    CAM       single      1.083    0.020
 ZZV      CAN    CAY       double      1.390    0.020
 ZZV      HAN    CAN       single      1.083    0.020
 ZZV      CAO    CAT       single      1.511    0.020
 ZZV      NBB    CAO       single      1.462    0.020
 ZZV      HAO    CAO       single      1.092    0.020
 ZZV      HAOA   CAO       single      1.092    0.020
 ZZV      CAP    CAV       single      1.457    0.020
 ZZV      CAP    NBB       single      1.462    0.020
 ZZV      HAP    CAP       single      1.092    0.020
 ZZV      NAQ    CAZ       double      1.350    0.020
 ZZV      CAW    CAR       single      1.490    0.020
 ZZV      CAR    NBB       single      1.337    0.020
 ZZV      CAU    CAW       double      1.490    0.020
 ZZV      CAU    CAZ       single      1.490    0.020
 ZZV      CAV    CAW       single      1.490    0.020
 ZZV      CAX    CAV       double      1.490    0.020
 ZZV      CAY    CAX       single      1.490    0.020
 ZZV      NBA    CAX       single      1.400    0.020
 ZZV      CAZ    CAY       single      1.490    0.020
 ZZV      SBC    NBA       single      1.520    0.020
 ZZV      H18    CAP       single      1.092    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
 ZZV      FAG    CAS    CAJ     120.000    3.000
 ZZV      FAG    CAS    CAK     120.000    3.000
 ZZV      CAJ    CAS    CAK     120.000    3.000
 ZZV      CAS    CAJ    HAJ     120.000    3.000
 ZZV      CAS    CAJ    CAL     120.000    3.000
 ZZV      HAJ    CAJ    CAL     120.000    3.000
 ZZV      CAS    CAK    HAK     120.000    3.000
 ZZV      CAS    CAK    CAM     120.000    3.000
 ZZV      HAK    CAK    CAM     120.000    3.000
 ZZV      CAK    CAM    HAM     120.000    3.000
 ZZV      CAK    CAM    CAT     120.000    3.000
 ZZV      HAM    CAM    CAT     120.000    3.000
 ZZV      CAM    CAT    CAL     120.000    3.000
 ZZV      CAM    CAT    CAO     120.000    3.000
 ZZV      CAL    CAT    CAO     120.000    3.000
 ZZV      CAT    CAL    HAL     120.000    3.000
 ZZV      CAT    CAL    CAJ     120.000    3.000
 ZZV      HAL    CAL    CAJ     120.000    3.000
 ZZV      CAT    CAO    HAO     109.470    3.000
 ZZV      CAT    CAO    HAOA    109.470    3.000
 ZZV      CAT    CAO    NBB     109.500    3.000
 ZZV      HAO    CAO    HAOA    107.900    3.000
 ZZV      HAO    CAO    NBB     109.500    3.000
 ZZV      HAOA   CAO    NBB     109.500    3.000
 ZZV      CAO    NBB    CAP     108.000    3.000
 ZZV      CAO    NBB    CAR     126.000    3.000
 ZZV      CAP    NBB    CAR     126.000    3.000
 ZZV      NBB    CAP    H18     109.500    3.000
 ZZV      NBB    CAP    HAP     109.500    3.000
 ZZV      NBB    CAP    CAV     109.500    3.000
 ZZV      H18    CAP    HAP     107.900    3.000
 ZZV      H18    CAP    CAV     109.500    3.000
 ZZV      HAP    CAP    CAV     109.500    3.000
 ZZV      NBB    CAR    OAC     108.000    3.000
 ZZV      NBB    CAR    CAW     108.000    3.000
 ZZV      OAC    CAR    CAW     108.000    3.000
 ZZV      CAR    CAW    CAV     108.000    3.000
 ZZV      CAR    CAW    CAU     132.000    3.000
 ZZV      CAV    CAW    CAU     120.000    3.000
 ZZV      CAW    CAV    CAX     120.000    3.000
 ZZV      CAW    CAV    CAP     120.000    3.000
 ZZV      CAX    CAV    CAP     120.000    3.000
 ZZV      CAV    CAX    NBA     120.000    3.000
 ZZV      CAV    CAX    CAY     120.000    3.000
 ZZV      NBA    CAX    CAY     120.000    3.000
 ZZV      CAX    NBA    SBC     120.000    3.000
 ZZV      CAX    NBA    CAA     120.000    3.000
 ZZV      SBC    NBA    CAA     120.000    3.000
 ZZV      NBA    SBC    OAD     109.500    3.000
 ZZV      NBA    SBC    OAE     109.500    3.000
 ZZV      NBA    SBC    CAB     109.500    3.000
 ZZV      OAD    SBC    OAE     109.500    3.000
 ZZV      OAD    SBC    CAB     109.500    3.000
 ZZV      OAE    SBC    CAB     109.500    3.000
 ZZV      SBC    CAB    HABB    109.500    3.000
 ZZV      SBC    CAB    HABA    109.500    3.000
 ZZV      SBC    CAB    HAB     109.500    3.000
 ZZV      HABB   CAB    HABA    109.470    3.000
 ZZV      HABB   CAB    HAB     109.470    3.000
 ZZV      HABA   CAB    HAB     109.470    3.000
 ZZV      NBA    CAA    HAAB    109.470    3.000
 ZZV      NBA    CAA    HAAA    109.470    3.000
 ZZV      NBA    CAA    HAA     109.470    3.000
 ZZV      HAAB   CAA    HAAA    109.470    3.000
 ZZV      HAAB   CAA    HAA     109.470    3.000
 ZZV      HAAA   CAA    HAA     109.470    3.000
 ZZV      CAX    CAY    CAN     120.000    3.000
 ZZV      CAX    CAY    CAZ     120.000    3.000
 ZZV      CAN    CAY    CAZ     120.000    3.000
 ZZV      CAY    CAN    HAN     120.000    3.000
 ZZV      CAY    CAN    CAH     120.000    3.000
 ZZV      HAN    CAN    CAH     120.000    3.000
 ZZV      CAN    CAH    HAH     120.000    3.000
 ZZV      CAN    CAH    CAI     120.000    3.000
 ZZV      HAH    CAH    CAI     120.000    3.000
 ZZV      CAY    CAZ    NAQ     120.000    3.000
 ZZV      CAY    CAZ    CAU     120.000    3.000
 ZZV      NAQ    CAZ    CAU     120.000    3.000
 ZZV      CAZ    NAQ    CAI     120.000    3.000
 ZZV      NAQ    CAI    HAI     120.000    3.000
 ZZV      NAQ    CAI    CAH     120.000    3.000
 ZZV      HAI    CAI    CAH     120.000    3.000
 ZZV      CAZ    CAU    OAF     120.000    3.000
 ZZV      CAZ    CAU    CAW     120.000    3.000
 ZZV      OAF    CAU    CAW     120.000    3.000
 ZZV      CAU    OAF    HOAF    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
 ZZV      CONST_1  FAG    CAS    CAJ    CAL      180.000    0.000   0
 ZZV      CONST_2  CAS    CAJ    CAL    CAT        0.000    0.000   0
 ZZV      CONST_3  FAG    CAS    CAK    CAM      180.000    0.000   0
 ZZV      CONST_4  CAS    CAK    CAM    CAT        0.000    0.000   0
 ZZV      CONST_5  CAK    CAM    CAT    CAO      180.000    0.000   0
 ZZV      CONST_6  CAM    CAT    CAL    CAJ        0.000    0.000   0
 ZZV      var_1    CAM    CAT    CAO    NBB      -90.013   20.000   2
 ZZV      var_2    CAT    CAO    NBB    CAR      -89.964   20.000   1
 ZZV      CONST_7  CAO    NBB    CAP    CAV      180.000    0.000   0
 ZZV      CONST_8  NBB    CAP    CAV    CAW        0.000    0.000   0
 ZZV      CONST_9  CAO    NBB    CAR    CAW      180.000    0.000   0
 ZZV      CONST_10 NBB    CAR    CAW    CAV        0.000    0.000   0
 ZZV      CONST_11 CAR    CAW    CAV    CAX      180.000    0.000   0
 ZZV      CONST_12 CAW    CAV    CAX    CAY        0.000    0.000   0
 ZZV      var_3    CAV    CAX    NBA    CAA       90.065   20.000   1
 ZZV      var_4    CAX    NBA    SBC    CAB      -89.988   20.000   1
 ZZV      var_5    NBA    SBC    CAB    HAB      -59.978   20.000   1
 ZZV      var_6    CAX    NBA    CAA    HAA       89.972   20.000   1
 ZZV      CONST_13 CAV    CAX    CAY    CAZ        0.000    0.000   0
 ZZV      CONST_14 CAX    CAY    CAN    CAH      180.000    0.000   0
 ZZV      CONST_15 CAY    CAN    CAH    CAI        0.000    0.000   0
 ZZV      CONST_16 CAN    CAH    CAI    NAQ        0.000    0.000   0
 ZZV      CONST_17 CAX    CAY    CAZ    CAU        0.000    0.000   0
 ZZV      CONST_18 CAY    CAZ    NAQ    CAI        0.000    0.000   0
 ZZV      CONST_19 CAZ    NAQ    CAI    CAH        0.000    0.000   0
 ZZV      CONST_20 CAY    CAZ    CAU    OAF      180.000    0.000   0
 ZZV      CONST_21 CAZ    CAU    CAW    CAR      180.000    0.000   0
 ZZV      var_7    CAZ    CAU    OAF    HOAF     -90.069   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
 ZZV      chir_01  SBC    CAB    OAD    OAE       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
 ZZV      plan-1    CAH       0.020
 ZZV      plan-1    CAI       0.020
 ZZV      plan-1    CAN       0.020
 ZZV      plan-1    HAH       0.020
 ZZV      plan-1    NAQ       0.020
 ZZV      plan-1    HAI       0.020
 ZZV      plan-1    CAY       0.020
 ZZV      plan-1    HAN       0.020
 ZZV      plan-1    CAZ       0.020
 ZZV      plan-1    CAU       0.020
 ZZV      plan-1    OAF       0.020
 ZZV      plan-1    CAW       0.020
 ZZV      plan-1    CAV       0.020
 ZZV      plan-1    CAX       0.020
 ZZV      plan-1    CAP       0.020
 ZZV      plan-1    CAR       0.020
 ZZV      plan-1    NBA       0.020
 ZZV      plan-1    NBB       0.020
 ZZV      plan-1    OAC       0.020
 ZZV      plan-1    CAO       0.020
 ZZV      plan-2    CAJ       0.020
 ZZV      plan-2    CAL       0.020
 ZZV      plan-2    CAS       0.020
 ZZV      plan-2    HAJ       0.020
 ZZV      plan-2    CAK       0.020
 ZZV      plan-2    CAM       0.020
 ZZV      plan-2    CAT       0.020
 ZZV      plan-2    HAK       0.020
 ZZV      plan-2    HAL       0.020
 ZZV      plan-2    HAM       0.020
 ZZV      plan-2    FAG       0.020
 ZZV      plan-2    CAO       0.020
 ZZV      plan-3    NBA       0.020
 ZZV      plan-3    CAA       0.020
 ZZV      plan-3    CAX       0.020
 ZZV      plan-3    SBC       0.020
# ------------------------------------------------------
