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
ZK1      ZK1 '"{[7-morpholin-4-yl-2,3-dioxo-6-(tri' non-polymer        42  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZK1
#
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
 ZK1           FAH    F    F         0.000      0.000    0.000    0.000
 ZK1           CAZ    C    CT        0.000     -0.615   -0.893    0.883
 ZK1           FAF    F    F         0.000     -0.181   -2.194    0.609
 ZK1           FAG    F    F         0.000     -0.276   -0.555    2.198
 ZK1           CAS    C    CR6       0.000     -2.111   -0.817    0.715
 ZK1           CAR    C    CR6       0.000     -2.774    0.386    0.936
 ZK1           NAX    N    NT        0.000     -2.052    1.522    1.314
 ZK1           CAM    C    CH2       0.000     -2.505    2.025    2.619
 ZK1           HAMA   H    H         0.000     -2.403    1.238    3.370
 ZK1           HAM    H    H         0.000     -3.552    2.326    2.551
 ZK1           CAN    C    CH2       0.000     -2.148    2.572    0.290
 ZK1           HAN    H    H         0.000     -3.189    2.884    0.182
 ZK1           HANA   H    H         0.000     -1.785    2.186   -0.665
 ZK1           CAL    C    CH2       0.000     -1.297    3.771    0.715
 ZK1           HAL    H    H         0.000     -1.409    4.576   -0.015
 ZK1           HALA   H    H         0.000     -0.248    3.473    0.769
 ZK1           OAQ    O    O2        0.000     -1.731    4.226    1.999
 ZK1           CAK    C    CH2       0.000     -1.650    3.229    3.021
 ZK1           HAKA   H    H         0.000     -2.019    3.641    3.963
 ZK1           HAK    H    H         0.000     -0.612    2.915    3.144
 ZK1           CAJ    C    CR16      0.000     -2.819   -1.940    0.342
 ZK1           HAJ    H    H         0.000     -2.299   -2.876    0.176
 ZK1           CAV    C    CR66      0.000     -4.199   -1.873    0.181
 ZK1           NAP    N    NR16      0.000     -4.902   -3.013   -0.207
 ZK1           HNAP   H    H         0.000     -4.392   -3.901   -0.389
 ZK1           CAW    C    CR66      0.000     -4.868   -0.670    0.407
 ZK1           CAI    C    CR16      0.000     -4.149    0.460    0.783
 ZK1           HAI    H    H         0.000     -4.664    1.397    0.955
 ZK1           NAY    N    NR6       0.000     -6.250   -0.588    0.260
 ZK1           CAU    C    CR6       0.000     -6.956   -1.678   -0.103
 ZK1           OAB    O    O         0.000     -8.161   -1.611   -0.234
 ZK1           CAT    C    CR6       0.000     -6.242   -2.964   -0.345
 ZK1           OAA    O    O         0.000     -6.862   -3.959   -0.665
 ZK1           CAO    C    CH2       0.000     -6.937    0.682    0.500
 ZK1           HAO    H    H         0.000     -6.388    1.256    1.249
 ZK1           HAOA   H    H         0.000     -7.948    0.485    0.863
 ZK1           PBA    P    P         0.000     -7.022    1.632   -1.054
 ZK1           OAC    O    O         0.000     -5.659    1.794   -1.607
 ZK1           OAE    O    OH1       0.000     -7.942    0.844   -2.114
 ZK1           HOAE   H    H         0.000     -8.867    0.655   -1.905
 ZK1           OAD    O    OH1       0.000     -7.658    3.081   -0.764
 ZK1           HOAD   H    H         0.000     -7.774    3.712   -1.487
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
 ZK1      FAH    n/a    CAZ    START
 ZK1      CAZ    FAH    CAS    .
 ZK1      FAF    CAZ    .      .
 ZK1      FAG    CAZ    .      .
 ZK1      CAS    CAZ    CAJ    .
 ZK1      CAR    CAS    NAX    .
 ZK1      NAX    CAR    CAN    .
 ZK1      CAM    NAX    HAM    .
 ZK1      HAMA   CAM    .      .
 ZK1      HAM    CAM    .      .
 ZK1      CAN    NAX    CAL    .
 ZK1      HAN    CAN    .      .
 ZK1      HANA   CAN    .      .
 ZK1      CAL    CAN    OAQ    .
 ZK1      HAL    CAL    .      .
 ZK1      HALA   CAL    .      .
 ZK1      OAQ    CAL    CAK    .
 ZK1      CAK    OAQ    HAK    .
 ZK1      HAKA   CAK    .      .
 ZK1      HAK    CAK    .      .
 ZK1      CAJ    CAS    CAV    .
 ZK1      HAJ    CAJ    .      .
 ZK1      CAV    CAJ    CAW    .
 ZK1      NAP    CAV    HNAP   .
 ZK1      HNAP   NAP    .      .
 ZK1      CAW    CAV    NAY    .
 ZK1      CAI    CAW    HAI    .
 ZK1      HAI    CAI    .      .
 ZK1      NAY    CAW    CAO    .
 ZK1      CAU    NAY    CAT    .
 ZK1      OAB    CAU    .      .
 ZK1      CAT    CAU    OAA    .
 ZK1      OAA    CAT    .      .
 ZK1      CAO    NAY    PBA    .
 ZK1      HAO    CAO    .      .
 ZK1      HAOA   CAO    .      .
 ZK1      PBA    CAO    OAD    .
 ZK1      OAC    PBA    .      .
 ZK1      OAE    PBA    HOAE   .
 ZK1      HOAE   OAE    .      .
 ZK1      OAD    PBA    HOAD   .
 ZK1      HOAD   OAD    .      END
 ZK1      CAI    CAR    .    ADD
 ZK1      CAK    CAM    .    ADD
 ZK1      NAP    CAT    .    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
 ZK1      OAA    CAT       double      1.250    0.020
 ZK1      OAB    CAU       double      1.250    0.020
 ZK1      OAC    PBA       double      1.480    0.020
 ZK1      OAD    PBA       single      1.610    0.020
 ZK1      HOAD   OAD       single      0.967    0.020
 ZK1      OAE    PBA       single      1.610    0.020
 ZK1      HOAE   OAE       single      0.967    0.020
 ZK1      FAF    CAZ       single      1.320    0.020
 ZK1      FAG    CAZ       single      1.320    0.020
 ZK1      CAZ    FAH       single      1.320    0.020
 ZK1      CAI    CAR       double      1.390    0.020
 ZK1      CAI    CAW       single      1.390    0.020
 ZK1      HAI    CAI       single      1.083    0.020
 ZK1      CAJ    CAS       double      1.390    0.020
 ZK1      CAV    CAJ       single      1.390    0.020
 ZK1      HAJ    CAJ       single      1.083    0.020
 ZK1      CAK    CAM       single      1.524    0.020
 ZK1      CAK    OAQ       single      1.426    0.020
 ZK1      HAK    CAK       single      1.092    0.020
 ZK1      HAKA   CAK       single      1.092    0.020
 ZK1      OAQ    CAL       single      1.426    0.020
 ZK1      CAL    CAN       single      1.524    0.020
 ZK1      HAL    CAL       single      1.092    0.020
 ZK1      HALA   CAL       single      1.092    0.020
 ZK1      CAM    NAX       single      1.469    0.020
 ZK1      HAM    CAM       single      1.092    0.020
 ZK1      HAMA   CAM       single      1.092    0.020
 ZK1      CAN    NAX       single      1.469    0.020
 ZK1      HAN    CAN       single      1.092    0.020
 ZK1      HANA   CAN       single      1.092    0.020
 ZK1      PBA    CAO       single      1.812    0.020
 ZK1      CAO    NAY       single      1.465    0.020
 ZK1      HAO    CAO       single      1.092    0.020
 ZK1      HAOA   CAO       single      1.092    0.020
 ZK1      NAP    CAV       single      1.337    0.020
 ZK1      NAP    CAT       single      1.337    0.020
 ZK1      HNAP   NAP       single      1.040    0.020
 ZK1      NAX    CAR       single      1.405    0.020
 ZK1      CAR    CAS       single      1.487    0.020
 ZK1      CAS    CAZ       single      1.500    0.020
 ZK1      CAT    CAU       single      1.487    0.020
 ZK1      CAU    NAY       single      1.410    0.020
 ZK1      CAW    CAV       double      1.490    0.020
 ZK1      NAY    CAW       single      1.410    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
 ZK1      FAH    CAZ    FAF     109.470    3.000
 ZK1      FAH    CAZ    FAG     109.470    3.000
 ZK1      FAH    CAZ    CAS     109.470    3.000
 ZK1      FAF    CAZ    FAG     109.470    3.000
 ZK1      FAF    CAZ    CAS     109.470    3.000
 ZK1      FAG    CAZ    CAS     109.470    3.000
 ZK1      CAZ    CAS    CAR     120.000    3.000
 ZK1      CAZ    CAS    CAJ     120.000    3.000
 ZK1      CAR    CAS    CAJ     120.000    3.000
 ZK1      CAS    CAR    NAX     120.000    3.000
 ZK1      CAS    CAR    CAI     120.000    3.000
 ZK1      NAX    CAR    CAI     120.000    3.000
 ZK1      CAR    NAX    CAM     109.500    3.000
 ZK1      CAR    NAX    CAN     109.500    3.000
 ZK1      CAM    NAX    CAN     109.470    3.000
 ZK1      NAX    CAM    HAMA    109.470    3.000
 ZK1      NAX    CAM    HAM     109.470    3.000
 ZK1      NAX    CAM    CAK     109.470    3.000
 ZK1      HAMA   CAM    HAM     107.900    3.000
 ZK1      HAMA   CAM    CAK     109.470    3.000
 ZK1      HAM    CAM    CAK     109.470    3.000
 ZK1      NAX    CAN    HAN     109.470    3.000
 ZK1      NAX    CAN    HANA    109.470    3.000
 ZK1      NAX    CAN    CAL     109.470    3.000
 ZK1      HAN    CAN    HANA    107.900    3.000
 ZK1      HAN    CAN    CAL     109.470    3.000
 ZK1      HANA   CAN    CAL     109.470    3.000
 ZK1      CAN    CAL    HAL     109.470    3.000
 ZK1      CAN    CAL    HALA    109.470    3.000
 ZK1      CAN    CAL    OAQ     109.470    3.000
 ZK1      HAL    CAL    HALA    107.900    3.000
 ZK1      HAL    CAL    OAQ     109.470    3.000
 ZK1      HALA   CAL    OAQ     109.470    3.000
 ZK1      CAL    OAQ    CAK     111.800    3.000
 ZK1      OAQ    CAK    HAKA    109.470    3.000
 ZK1      OAQ    CAK    HAK     109.470    3.000
 ZK1      OAQ    CAK    CAM     109.470    3.000
 ZK1      HAKA   CAK    HAK     107.900    3.000
 ZK1      HAKA   CAK    CAM     109.470    3.000
 ZK1      HAK    CAK    CAM     109.470    3.000
 ZK1      CAS    CAJ    HAJ     120.000    3.000
 ZK1      CAS    CAJ    CAV     120.000    3.000
 ZK1      HAJ    CAJ    CAV     120.000    3.000
 ZK1      CAJ    CAV    NAP     120.000    3.000
 ZK1      CAJ    CAV    CAW     120.000    3.000
 ZK1      NAP    CAV    CAW     120.000    3.000
 ZK1      CAV    NAP    HNAP    120.000    3.000
 ZK1      CAV    NAP    CAT     120.000    3.000
 ZK1      HNAP   NAP    CAT     120.000    3.000
 ZK1      CAV    CAW    CAI     120.000    3.000
 ZK1      CAV    CAW    NAY     120.000    3.000
 ZK1      CAI    CAW    NAY     120.000    3.000
 ZK1      CAW    CAI    HAI     120.000    3.000
 ZK1      CAW    CAI    CAR     120.000    3.000
 ZK1      HAI    CAI    CAR     120.000    3.000
 ZK1      CAW    NAY    CAU     120.000    3.000
 ZK1      CAW    NAY    CAO     120.000    3.000
 ZK1      CAU    NAY    CAO     120.000    3.000
 ZK1      NAY    CAU    OAB     120.000    3.000
 ZK1      NAY    CAU    CAT     120.000    3.000
 ZK1      OAB    CAU    CAT     120.000    3.000
 ZK1      CAU    CAT    OAA     120.000    3.000
 ZK1      CAU    CAT    NAP     120.000    3.000
 ZK1      OAA    CAT    NAP     120.000    3.000
 ZK1      NAY    CAO    HAO     109.470    3.000
 ZK1      NAY    CAO    HAOA    109.470    3.000
 ZK1      NAY    CAO    PBA     109.500    3.000
 ZK1      HAO    CAO    HAOA    107.900    3.000
 ZK1      HAO    CAO    PBA     109.500    3.000
 ZK1      HAOA   CAO    PBA     109.500    3.000
 ZK1      CAO    PBA    OAC     109.500    3.000
 ZK1      CAO    PBA    OAE     109.500    3.000
 ZK1      CAO    PBA    OAD     109.500    3.000
 ZK1      OAC    PBA    OAE     109.500    3.000
 ZK1      OAC    PBA    OAD     109.500    3.000
 ZK1      OAE    PBA    OAD     109.500    3.000
 ZK1      PBA    OAE    HOAE    120.000    3.000
 ZK1      PBA    OAD    HOAD    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
 ZK1      var_1    FAH    CAZ    CAS    CAJ      120.001   20.000   1
 ZK1      CONST_1  CAZ    CAS    CAR    NAX        0.000    0.000   0
 ZK1      var_2    CAS    CAR    NAX    CAN      116.375   20.000   1
 ZK1      var_3    CAR    NAX    CAM    CAK      180.000   20.000   1
 ZK1      var_4    CAR    NAX    CAN    CAL      180.000   20.000   1
 ZK1      var_5    NAX    CAN    CAL    OAQ      -60.000   20.000   3
 ZK1      var_6    CAN    CAL    OAQ    CAK       60.000   20.000   1
 ZK1      var_7    CAL    OAQ    CAK    CAM      -60.000   20.000   1
 ZK1      var_8    OAQ    CAK    CAM    NAX       60.000   20.000   3
 ZK1      CONST_2  CAZ    CAS    CAJ    CAV      180.000    0.000   0
 ZK1      CONST_3  CAS    CAJ    CAV    CAW        0.000    0.000   0
 ZK1      CONST_4  CAJ    CAV    NAP    CAT      180.000    0.000   0
 ZK1      CONST_5  CAV    NAP    CAT    CAU        0.000    0.000   0
 ZK1      CONST_6  CAJ    CAV    CAW    NAY      180.000    0.000   0
 ZK1      CONST_7  CAV    CAW    CAI    CAR        0.000    0.000   0
 ZK1      CONST_8  CAW    CAI    CAR    CAS        0.000    0.000   0
 ZK1      CONST_9  CAV    CAW    NAY    CAO      180.000    0.000   0
 ZK1      CONST_10 CAW    NAY    CAU    CAT        0.000    0.000   0
 ZK1      CONST_11 NAY    CAU    CAT    OAA      180.000    0.000   0
 ZK1      var_9    CAW    NAY    CAO    PBA       89.962   20.000   1
 ZK1      var_10   NAY    CAO    PBA    OAD     -175.002   20.000   1
 ZK1      var_11   CAO    PBA    OAE    HOAE      60.053   20.000   1
 ZK1      var_12   CAO    PBA    OAD    HOAD    -179.953   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
 ZK1      chir_01  NAX    CAM    CAN    CAR       positiv
 ZK1      chir_02  CAZ    FAF    FAG    FAH       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
 ZK1      plan-1    CAI       0.020
 ZK1      plan-1    CAR       0.020
 ZK1      plan-1    CAW       0.020
 ZK1      plan-1    HAI       0.020
 ZK1      plan-1    CAJ       0.020
 ZK1      plan-1    CAS       0.020
 ZK1      plan-1    CAV       0.020
 ZK1      plan-1    HAJ       0.020
 ZK1      plan-1    NAP       0.020
 ZK1      plan-1    CAT       0.020
 ZK1      plan-1    HNAP      0.020
 ZK1      plan-1    CAU       0.020
 ZK1      plan-1    NAY       0.020
 ZK1      plan-1    NAX       0.020
 ZK1      plan-1    CAZ       0.020
 ZK1      plan-1    OAA       0.020
 ZK1      plan-1    OAB       0.020
 ZK1      plan-1    CAO       0.020
# ------------------------------------------------------
