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
ZS4      ZS4 '2-(difluoromethyl)-1-(4,6-dimorpholi' non-polymer        51  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZS4
#
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
 ZS4           FB     F    F         0.000      0.000    0.000    0.000
 ZS4           CAC    C    CH1       0.000     -0.130    1.296    0.510
 ZS4           HAC    H    H         0.000      0.032    2.025   -0.297
 ZS4           FA     F    F         0.000      0.818    1.498    1.518
 ZS4           CAD    C    CR5       0.000     -1.514    1.476    1.079
 ZS4           NAE    N    NRD5      0.000     -1.800    2.167    2.143
 ZS4           CAF    C    CR56      0.000     -3.136    2.116    2.379
 ZS4           CAG    C    CR16      0.000     -3.960    2.664    3.367
 ZS4           HAG    H    H         0.000     -3.533    3.272    4.155
 ZS4           CAH    C    CR16      0.000     -5.315    2.427    3.334
 ZS4           HAH    H    H         0.000     -5.953    2.851    4.099
 ZS4           CAM    C    CR16      0.000     -5.871    1.649    2.329
 ZS4           HAM    H    H         0.000     -6.939    1.470    2.316
 ZS4           CAL    C    CR16      0.000     -5.072    1.102    1.346
 ZS4           HAL    H    H         0.000     -5.512    0.497    0.563
 ZS4           CAK    C    CR56      0.000     -3.704    1.330    1.363
 ZS4           NAJ    N    NR5       0.000     -2.654    0.940    0.550
 ZS4           CAO    C    CR6       0.000     -2.741    0.146   -0.587
 ZS4           NAP    N    NRD6      0.000     -3.446   -0.980   -0.557
 ZS4           NAN    N    NRD6      0.000     -2.120    0.513   -1.701
 ZS4           CAS    C    CR6       0.000     -2.199   -0.249   -2.788
 ZS4           NAY    N    NT        0.000     -1.550    0.130   -3.946
 ZS4           CAX    C    CH2       0.000     -0.630   -0.923   -4.403
 ZS4           HAX1   H    H         0.000     -1.186   -1.850   -4.561
 ZS4           HAX2   H    H         0.000      0.142   -1.087   -3.648
 ZS4           CBC    C    CH2       0.000      0.023   -0.487   -5.717
 ZS4           HBC1   H    H         0.000     -0.744   -0.378   -6.487
 ZS4           HBC2   H    H         0.000      0.748   -1.241   -6.032
 ZS4           OBD    O    O2        0.000      0.687    0.764   -5.522
 ZS4           CAI    C    CH2       0.000     -0.179    1.812   -5.078
 ZS4           HAI1   H    H         0.000     -0.952    1.991   -5.828
 ZS4           HAI2   H    H         0.000      0.400    2.726   -4.929
 ZS4           CAZ    C    CH2       0.000     -0.834    1.400   -3.756
 ZS4           HAZ2   H    H         0.000     -1.538    2.173   -3.441
 ZS4           HAZ1   H    H         0.000     -0.065    1.276   -2.990
 ZS4           NAT    N    NRD6      0.000     -2.904   -1.376   -2.760
 ZS4           CAU    C    CR6       0.000     -3.530   -1.740   -1.646
 ZS4           NAV    N    NT        0.000     -4.262   -2.909   -1.616
 ZS4           CAQ    C    CH2       0.000     -5.072   -2.992   -0.392
 ZS4           HAQ2   H    H         0.000     -5.733   -2.124   -0.332
 ZS4           HAQ1   H    H         0.000     -4.416   -3.009    0.481
 ZS4           CBA    C    CH2       0.000     -3.385   -4.083   -1.740
 ZS4           HBA1   H    H         0.000     -2.701   -4.120   -0.891
 ZS4           HBA2   H    H         0.000     -2.811   -4.013   -2.666
 ZS4           CBB    C    CH2       0.000     -4.242   -5.352   -1.763
 ZS4           HBB1   H    H         0.000     -3.593   -6.229   -1.800
 ZS4           HBB2   H    H         0.000     -4.887   -5.341   -2.643
 ZS4           OAW    O    O2        0.000     -5.046   -5.400   -0.580
 ZS4           CAR    C    CH2       0.000     -5.911   -4.272   -0.427
 ZS4           HAR2   H    H         0.000     -6.473   -4.366    0.505
 ZS4           HAR1   H    H         0.000     -6.608   -4.229   -1.267
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
 ZS4      FB     n/a    CAC    START
 ZS4      CAC    FB     CAD    .
 ZS4      HAC    CAC    .      .
 ZS4      FA     CAC    .      .
 ZS4      CAD    CAC    NAJ    .
 ZS4      NAE    CAD    CAF    .
 ZS4      CAF    NAE    CAK    .
 ZS4      CAG    CAF    CAH    .
 ZS4      HAG    CAG    .      .
 ZS4      CAH    CAG    CAM    .
 ZS4      HAH    CAH    .      .
 ZS4      CAM    CAH    CAL    .
 ZS4      HAM    CAM    .      .
 ZS4      CAL    CAM    HAL    .
 ZS4      HAL    CAL    .      .
 ZS4      CAK    CAF    .      .
 ZS4      NAJ    CAD    CAO    .
 ZS4      CAO    NAJ    NAN    .
 ZS4      NAP    CAO    .      .
 ZS4      NAN    CAO    CAS    .
 ZS4      CAS    NAN    NAT    .
 ZS4      NAY    CAS    CAX    .
 ZS4      CAX    NAY    CBC    .
 ZS4      HAX1   CAX    .      .
 ZS4      HAX2   CAX    .      .
 ZS4      CBC    CAX    OBD    .
 ZS4      HBC1   CBC    .      .
 ZS4      HBC2   CBC    .      .
 ZS4      OBD    CBC    CAI    .
 ZS4      CAI    OBD    CAZ    .
 ZS4      HAI1   CAI    .      .
 ZS4      HAI2   CAI    .      .
 ZS4      CAZ    CAI    HAZ1   .
 ZS4      HAZ2   CAZ    .      .
 ZS4      HAZ1   CAZ    .      .
 ZS4      NAT    CAS    CAU    .
 ZS4      CAU    NAT    NAV    .
 ZS4      NAV    CAU    CBA    .
 ZS4      CAQ    NAV    HAQ1   .
 ZS4      HAQ2   CAQ    .      .
 ZS4      HAQ1   CAQ    .      .
 ZS4      CBA    NAV    CBB    .
 ZS4      HBA1   CBA    .      .
 ZS4      HBA2   CBA    .      .
 ZS4      CBB    CBA    OAW    .
 ZS4      HBB1   CBB    .      .
 ZS4      HBB2   CBB    .      .
 ZS4      OAW    CBB    CAR    .
 ZS4      CAR    OAW    HAR1   .
 ZS4      HAR2   CAR    .      .
 ZS4      HAR1   CAR    .      END
 ZS4      CAQ    CAR    .    ADD
 ZS4      CAU    NAP    .    ADD
 ZS4      NAY    CAZ    .    ADD
 ZS4      NAJ    CAK    .    ADD
 ZS4      CAK    CAL    .    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
 ZS4      CAQ    CAR       single      1.524    0.020
 ZS4      CAQ    NAV       single      1.469    0.020
 ZS4      CAR    OAW       single      1.426    0.020
 ZS4      OAW    CBB       single      1.426    0.020
 ZS4      CBB    CBA       single      1.524    0.020
 ZS4      CBA    NAV       single      1.469    0.020
 ZS4      NAV    CAU       single      1.405    0.020
 ZS4      CAU    NAP       single      1.350    0.020
 ZS4      CAU    NAT       double      1.350    0.020
 ZS4      NAP    CAO       double      1.350    0.020
 ZS4      NAT    CAS       single      1.350    0.020
 ZS4      NAY    CAS       single      1.405    0.020
 ZS4      CAS    NAN       double      1.350    0.020
 ZS4      NAY    CAZ       single      1.469    0.020
 ZS4      CAX    NAY       single      1.469    0.020
 ZS4      CAZ    CAI       single      1.524    0.020
 ZS4      CAI    OBD       single      1.426    0.020
 ZS4      OBD    CBC       single      1.426    0.020
 ZS4      CBC    CAX       single      1.524    0.020
 ZS4      NAN    CAO       single      1.350    0.020
 ZS4      CAO    NAJ       single      1.337    0.020
 ZS4      NAJ    CAK       single      1.337    0.020
 ZS4      NAJ    CAD       single      1.337    0.020
 ZS4      CAK    CAL       single      1.390    0.020
 ZS4      CAK    CAF       double      1.490    0.020
 ZS4      CAL    CAM       double      1.390    0.020
 ZS4      CAM    CAH       single      1.390    0.020
 ZS4      CAH    CAG       double      1.390    0.020
 ZS4      CAG    CAF       single      1.390    0.020
 ZS4      CAF    NAE       single      1.350    0.020
 ZS4      NAE    CAD       double      1.350    0.020
 ZS4      CAD    CAC       single      1.480    0.020
 ZS4      FA     CAC       single      1.370    0.020
 ZS4      CAC    FB        single      1.370    0.020
 ZS4      HAQ1   CAQ       single      1.092    0.020
 ZS4      HAQ2   CAQ       single      1.092    0.020
 ZS4      HAR1   CAR       single      1.092    0.020
 ZS4      HAR2   CAR       single      1.092    0.020
 ZS4      HBB1   CBB       single      1.092    0.020
 ZS4      HBB2   CBB       single      1.092    0.020
 ZS4      HBA1   CBA       single      1.092    0.020
 ZS4      HBA2   CBA       single      1.092    0.020
 ZS4      HAZ1   CAZ       single      1.092    0.020
 ZS4      HAZ2   CAZ       single      1.092    0.020
 ZS4      HAX1   CAX       single      1.092    0.020
 ZS4      HAX2   CAX       single      1.092    0.020
 ZS4      HAI1   CAI       single      1.092    0.020
 ZS4      HAI2   CAI       single      1.092    0.020
 ZS4      HBC1   CBC       single      1.092    0.020
 ZS4      HBC2   CBC       single      1.092    0.020
 ZS4      HAL    CAL       single      1.083    0.020
 ZS4      HAM    CAM       single      1.083    0.020
 ZS4      HAH    CAH       single      1.083    0.020
 ZS4      HAG    CAG       single      1.083    0.020
 ZS4      HAC    CAC       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
 ZS4      FB     CAC    HAC     109.500    3.000
 ZS4      FB     CAC    FA      109.500    3.000
 ZS4      FB     CAC    CAD     109.500    3.000
 ZS4      HAC    CAC    FA      109.500    3.000
 ZS4      HAC    CAC    CAD     109.470    3.000
 ZS4      FA     CAC    CAD     109.500    3.000
 ZS4      CAC    CAD    NAE     126.000    3.000
 ZS4      CAC    CAD    NAJ     126.000    3.000
 ZS4      NAE    CAD    NAJ     108.000    3.000
 ZS4      CAD    NAE    CAF     108.000    3.000
 ZS4      NAE    CAF    CAG     132.000    3.000
 ZS4      NAE    CAF    CAK     108.000    3.000
 ZS4      CAG    CAF    CAK     120.000    3.000
 ZS4      CAF    CAG    HAG     120.000    3.000
 ZS4      CAF    CAG    CAH     120.000    3.000
 ZS4      HAG    CAG    CAH     120.000    3.000
 ZS4      CAG    CAH    HAH     120.000    3.000
 ZS4      CAG    CAH    CAM     120.000    3.000
 ZS4      HAH    CAH    CAM     120.000    3.000
 ZS4      CAH    CAM    HAM     120.000    3.000
 ZS4      CAH    CAM    CAL     120.000    3.000
 ZS4      HAM    CAM    CAL     120.000    3.000
 ZS4      CAM    CAL    HAL     120.000    3.000
 ZS4      CAM    CAL    CAK     120.000    3.000
 ZS4      HAL    CAL    CAK     120.000    3.000
 ZS4      CAF    CAK    NAJ     108.000    3.000
 ZS4      CAF    CAK    CAL     120.000    3.000
 ZS4      NAJ    CAK    CAL     132.000    3.000
 ZS4      CAD    NAJ    CAO     108.000    3.000
 ZS4      CAD    NAJ    CAK     108.000    3.000
 ZS4      CAO    NAJ    CAK     108.000    3.000
 ZS4      NAJ    CAO    NAP     120.000    3.000
 ZS4      NAJ    CAO    NAN     120.000    3.000
 ZS4      NAP    CAO    NAN     120.000    3.000
 ZS4      CAO    NAP    CAU     120.000    3.000
 ZS4      CAO    NAN    CAS     120.000    3.000
 ZS4      NAN    CAS    NAY     120.000    3.000
 ZS4      NAN    CAS    NAT     120.000    3.000
 ZS4      NAY    CAS    NAT     120.000    3.000
 ZS4      CAS    NAY    CAX     109.500    3.000
 ZS4      CAS    NAY    CAZ     109.500    3.000
 ZS4      CAX    NAY    CAZ     109.470    3.000
 ZS4      NAY    CAX    HAX1    109.470    3.000
 ZS4      NAY    CAX    HAX2    109.470    3.000
 ZS4      NAY    CAX    CBC     109.470    3.000
 ZS4      HAX1   CAX    HAX2    107.900    3.000
 ZS4      HAX1   CAX    CBC     109.470    3.000
 ZS4      HAX2   CAX    CBC     109.470    3.000
 ZS4      CAX    CBC    HBC1    109.470    3.000
 ZS4      CAX    CBC    HBC2    109.470    3.000
 ZS4      CAX    CBC    OBD     109.470    3.000
 ZS4      HBC1   CBC    HBC2    107.900    3.000
 ZS4      HBC1   CBC    OBD     109.470    3.000
 ZS4      HBC2   CBC    OBD     109.470    3.000
 ZS4      CBC    OBD    CAI     111.800    3.000
 ZS4      OBD    CAI    HAI1    109.470    3.000
 ZS4      OBD    CAI    HAI2    109.470    3.000
 ZS4      OBD    CAI    CAZ     109.470    3.000
 ZS4      HAI1   CAI    HAI2    107.900    3.000
 ZS4      HAI1   CAI    CAZ     109.470    3.000
 ZS4      HAI2   CAI    CAZ     109.470    3.000
 ZS4      CAI    CAZ    HAZ2    109.470    3.000
 ZS4      CAI    CAZ    HAZ1    109.470    3.000
 ZS4      CAI    CAZ    NAY     109.470    3.000
 ZS4      HAZ2   CAZ    HAZ1    107.900    3.000
 ZS4      HAZ2   CAZ    NAY     109.470    3.000
 ZS4      HAZ1   CAZ    NAY     109.470    3.000
 ZS4      CAS    NAT    CAU     120.000    3.000
 ZS4      NAT    CAU    NAV     120.000    3.000
 ZS4      NAT    CAU    NAP     120.000    3.000
 ZS4      NAV    CAU    NAP     120.000    3.000
 ZS4      CAU    NAV    CAQ     109.500    3.000
 ZS4      CAU    NAV    CBA     109.500    3.000
 ZS4      CAQ    NAV    CBA     109.470    3.000
 ZS4      NAV    CAQ    HAQ2    109.470    3.000
 ZS4      NAV    CAQ    HAQ1    109.470    3.000
 ZS4      NAV    CAQ    CAR     109.470    3.000
 ZS4      HAQ2   CAQ    HAQ1    107.900    3.000
 ZS4      HAQ2   CAQ    CAR     109.470    3.000
 ZS4      HAQ1   CAQ    CAR     109.470    3.000
 ZS4      NAV    CBA    HBA1    109.470    3.000
 ZS4      NAV    CBA    HBA2    109.470    3.000
 ZS4      NAV    CBA    CBB     109.470    3.000
 ZS4      HBA1   CBA    HBA2    107.900    3.000
 ZS4      HBA1   CBA    CBB     109.470    3.000
 ZS4      HBA2   CBA    CBB     109.470    3.000
 ZS4      CBA    CBB    HBB1    109.470    3.000
 ZS4      CBA    CBB    HBB2    109.470    3.000
 ZS4      CBA    CBB    OAW     109.470    3.000
 ZS4      HBB1   CBB    HBB2    107.900    3.000
 ZS4      HBB1   CBB    OAW     109.470    3.000
 ZS4      HBB2   CBB    OAW     109.470    3.000
 ZS4      CBB    OAW    CAR     111.800    3.000
 ZS4      OAW    CAR    HAR2    109.470    3.000
 ZS4      OAW    CAR    HAR1    109.470    3.000
 ZS4      OAW    CAR    CAQ     109.470    3.000
 ZS4      HAR2   CAR    HAR1    107.900    3.000
 ZS4      HAR2   CAR    CAQ     109.470    3.000
 ZS4      HAR1   CAR    CAQ     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
 ZS4      var_1    FB     CAC    CAD    NAJ      -36.817   20.000   1
 ZS4      CONST_1  CAC    CAD    NAE    CAF      180.000    0.000   0
 ZS4      CONST_2  CAD    NAE    CAF    CAK        0.000    0.000   0
 ZS4      CONST_3  NAE    CAF    CAG    CAH      180.000    0.000   0
 ZS4      CONST_4  CAF    CAG    CAH    CAM        0.000    0.000   0
 ZS4      CONST_5  CAG    CAH    CAM    CAL        0.000    0.000   0
 ZS4      CONST_6  CAH    CAM    CAL    CAK        0.000    0.000   0
 ZS4      CONST_7  NAE    CAF    CAK    NAJ        0.000    0.000   0
 ZS4      CONST_8  CAF    CAK    CAL    CAM        0.000    0.000   0
 ZS4      CONST_9  CAC    CAD    NAJ    CAO        0.000    0.000   0
 ZS4      CONST_10 CAD    NAJ    CAK    CAF        0.000    0.000   0
 ZS4      var_2    CAD    NAJ    CAO    NAN      -47.574   20.000   1
 ZS4      CONST_11 NAJ    CAO    NAP    CAU      180.000    0.000   0
 ZS4      CONST_12 NAJ    CAO    NAN    CAS      180.000    0.000   0
 ZS4      CONST_13 CAO    NAN    CAS    NAT        0.000    0.000   0
 ZS4      var_3    NAN    CAS    NAY    CAX      123.652   20.000   1
 ZS4      var_4    CAS    NAY    CAZ    CAI      180.000   20.000   1
 ZS4      var_5    CAS    NAY    CAX    CBC      180.000   20.000   1
 ZS4      var_6    NAY    CAX    CBC    OBD       60.000   20.000   3
 ZS4      var_7    CAX    CBC    OBD    CAI      -60.000   20.000   1
 ZS4      var_8    CBC    OBD    CAI    CAZ       60.000   20.000   1
 ZS4      var_9    OBD    CAI    CAZ    NAY      -60.000   20.000   3
 ZS4      CONST_14 NAN    CAS    NAT    CAU        0.000    0.000   0
 ZS4      CONST_15 CAS    NAT    CAU    NAV      180.000    0.000   0
 ZS4      CONST_16 NAT    CAU    NAP    CAO        0.000    0.000   0
 ZS4      var_10   NAT    CAU    NAV    CBA       67.254   20.000   1
 ZS4      var_11   CAU    NAV    CAQ    CAR      180.000   20.000   1
 ZS4      var_12   NAV    CAQ    CAR    OAW       60.000   20.000   3
 ZS4      var_13   CAU    NAV    CBA    CBB      180.000   20.000   1
 ZS4      var_14   NAV    CBA    CBB    OAW      -60.000   20.000   3
 ZS4      var_15   CBA    CBB    OAW    CAR       60.000   20.000   1
 ZS4      var_16   CBB    OAW    CAR    CAQ      -60.000   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
 ZS4      chir_01  NAV    CAQ    CBA    CAU       positiv
 ZS4      chir_02  NAY    CAS    CAZ    CAX       negativ
 ZS4      chir_03  CAC    CAD    FA     FB        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
 ZS4      plan-1    CAU       0.020
 ZS4      plan-1    NAV       0.020
 ZS4      plan-1    NAP       0.020
 ZS4      plan-1    NAT       0.020
 ZS4      plan-1    CAS       0.020
 ZS4      plan-1    NAN       0.020
 ZS4      plan-1    CAO       0.020
 ZS4      plan-1    NAY       0.020
 ZS4      plan-1    NAJ       0.020
 ZS4      plan-2    NAJ       0.020
 ZS4      plan-2    CAO       0.020
 ZS4      plan-2    CAK       0.020
 ZS4      plan-2    CAD       0.020
 ZS4      plan-2    NAE       0.020
 ZS4      plan-2    CAL       0.020
 ZS4      plan-2    CAF       0.020
 ZS4      plan-2    CAM       0.020
 ZS4      plan-2    CAH       0.020
 ZS4      plan-2    CAG       0.020
 ZS4      plan-2    HAL       0.020
 ZS4      plan-2    HAM       0.020
 ZS4      plan-2    HAH       0.020
 ZS4      plan-2    HAG       0.020
 ZS4      plan-2    CAC       0.020
# ------------------------------------------------------
