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
ZX9      ZX9 '(2S)-2-cyclopentyl-2-phenyl-N-{[(2R,' non-polymer        56  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZX9
#
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
 ZX9           OAB    O    O         0.000      0.000    0.000    0.000
 ZX9           CAR    C    C         0.000     -1.209   -0.073    0.066
 ZX9           CAZ    C    CH1       0.000     -1.887   -0.132    1.411
 ZX9           HAZ    H    H         0.000     -2.923    0.221    1.314
 ZX9           CAX    C    CH1       0.000     -1.885   -1.573    1.922
 ZX9           HAX    H    H         0.000     -0.855   -1.945    2.021
 ZX9           CAN    C    CH2       0.000     -2.630   -1.668    3.277
 ZX9           HAN    H    H         0.000     -3.516   -1.032    3.316
 ZX9           HANA   H    H         0.000     -1.984   -1.444    4.129
 ZX9           CAL    C    CH2       0.000     -3.057   -3.156    3.328
 ZX9           HAL    H    H         0.000     -3.918   -3.312    3.980
 ZX9           HALA   H    H         0.000     -2.239   -3.806    3.645
 ZX9           CAK    C    CH2       0.000     -3.445   -3.489    1.872
 ZX9           HAK    H    H         0.000     -4.522   -3.383    1.723
 ZX9           HAKA   H    H         0.000     -3.141   -4.504    1.611
 ZX9           CAM    C    CH2       0.000     -2.700   -2.481    0.978
 ZX9           HAMA   H    H         0.000     -3.404   -1.874    0.405
 ZX9           HAM    H    H         0.000     -2.024   -2.996    0.292
 ZX9           CAS    C    CR6       0.000     -1.147    0.748    2.385
 ZX9           CAJ    C    CR16      0.000      0.181    0.496    2.672
 ZX9           HAJ    H    H         0.000      0.690   -0.334    2.197
 ZX9           CAH    C    CR16      0.000      0.861    1.303    3.566
 ZX9           HAH    H    H         0.000      1.902    1.106    3.790
 ZX9           CAF    C    CR16      0.000      0.211    2.362    4.173
 ZX9           HAF    H    H         0.000      0.743    2.994    4.873
 ZX9           CAG    C    CR16      0.000     -1.118    2.613    3.887
 ZX9           HAG    H    H         0.000     -1.627    3.441    4.363
 ZX9           CAI    C    CR16      0.000     -1.796    1.806    2.993
 ZX9           HAI    H    H         0.000     -2.837    2.004    2.769
 ZX9           NAP    N    NH1       0.000     -1.945   -0.104   -1.062
 ZX9           HNAP   H    H         0.000     -2.953   -0.089   -1.008
 ZX9           CAO    C    CH2       0.000     -1.282   -0.160   -2.368
 ZX9           HAO    H    H         0.000     -0.670   -1.063   -2.426
 ZX9           HAOA   H    H         0.000     -0.646    0.719   -2.491
 ZX9           CAY    C    CH1       0.000     -2.338   -0.187   -3.474
 ZX9           HAY    H    H         0.000     -2.920   -1.116   -3.403
 ZX9           CAW    C    CH1       0.000     -1.648   -0.120   -4.839
 ZX9           HAW    H    H         0.000     -1.054    0.802   -4.906
 ZX9           OAE    O    OH1       0.000     -0.791   -1.253   -4.995
 ZX9           HOAE   H    H         0.000     -0.356   -1.210   -5.858
 ZX9           CAV    C    CH1       0.000     -2.709   -0.126   -5.943
 ZX9           HAV    H    H         0.000     -3.277   -1.066   -5.902
 ZX9           OAD    O    OH1       0.000     -2.074   -0.007   -7.217
 ZX9           HOAD   H    H         0.000     -2.745   -0.006   -7.912
 ZX9           CAU    C    CH1       0.000     -3.659    1.056   -5.733
 ZX9           HAU    H    H         0.000     -4.449    1.033   -6.498
 ZX9           OAC    O    OH1       0.000     -2.929    2.279   -5.838
 ZX9           HOAC   H    H         0.000     -2.531    2.342   -6.717
 ZX9           CAT    C    CH1       0.000     -4.291    0.956   -4.343
 ZX9           HAT    H    H         0.000     -4.864    0.021   -4.267
 ZX9           CAA    C    CH3       0.000     -5.226    2.146   -4.121
 ZX9           HAAB   H    H         0.000     -5.988    2.140   -4.857
 ZX9           HAAA   H    H         0.000     -5.665    2.078   -3.159
 ZX9           HAA    H    H         0.000     -4.675    3.048   -4.193
 ZX9           NAQ    N    NH1       0.000     -3.236    0.966   -3.322
 ZX9           HNAQ   H    H         0.000     -3.140    1.674   -2.608
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
 ZX9      OAB    n/a    CAR    START
 ZX9      CAR    OAB    NAP    .
 ZX9      CAZ    CAR    CAS    .
 ZX9      HAZ    CAZ    .      .
 ZX9      CAX    CAZ    CAN    .
 ZX9      HAX    CAX    .      .
 ZX9      CAN    CAX    CAL    .
 ZX9      HAN    CAN    .      .
 ZX9      HANA   CAN    .      .
 ZX9      CAL    CAN    CAK    .
 ZX9      HAL    CAL    .      .
 ZX9      HALA   CAL    .      .
 ZX9      CAK    CAL    CAM    .
 ZX9      HAK    CAK    .      .
 ZX9      HAKA   CAK    .      .
 ZX9      CAM    CAK    HAM    .
 ZX9      HAMA   CAM    .      .
 ZX9      HAM    CAM    .      .
 ZX9      CAS    CAZ    CAI    .
 ZX9      CAJ    CAS    CAH    .
 ZX9      HAJ    CAJ    .      .
 ZX9      CAH    CAJ    CAF    .
 ZX9      HAH    CAH    .      .
 ZX9      CAF    CAH    CAG    .
 ZX9      HAF    CAF    .      .
 ZX9      CAG    CAF    HAG    .
 ZX9      HAG    CAG    .      .
 ZX9      CAI    CAS    HAI    .
 ZX9      HAI    CAI    .      .
 ZX9      NAP    CAR    CAO    .
 ZX9      HNAP   NAP    .      .
 ZX9      CAO    NAP    CAY    .
 ZX9      HAO    CAO    .      .
 ZX9      HAOA   CAO    .      .
 ZX9      CAY    CAO    CAW    .
 ZX9      HAY    CAY    .      .
 ZX9      CAW    CAY    CAV    .
 ZX9      HAW    CAW    .      .
 ZX9      OAE    CAW    HOAE   .
 ZX9      HOAE   OAE    .      .
 ZX9      CAV    CAW    CAU    .
 ZX9      HAV    CAV    .      .
 ZX9      OAD    CAV    HOAD   .
 ZX9      HOAD   OAD    .      .
 ZX9      CAU    CAV    CAT    .
 ZX9      HAU    CAU    .      .
 ZX9      OAC    CAU    HOAC   .
 ZX9      HOAC   OAC    .      .
 ZX9      CAT    CAU    NAQ    .
 ZX9      HAT    CAT    .      .
 ZX9      CAA    CAT    HAA    .
 ZX9      HAAB   CAA    .      .
 ZX9      HAAA   CAA    .      .
 ZX9      HAA    CAA    .      .
 ZX9      NAQ    CAT    HNAQ   .
 ZX9      HNAQ   NAQ    .      END
 ZX9      CAI    CAG    .    ADD
 ZX9      CAX    CAM    .    ADD
 ZX9      CAY    NAQ    .    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
 ZX9      CAI    CAG       double      1.390    0.020
 ZX9      CAI    CAS       single      1.390    0.020
 ZX9      CAG    CAF       single      1.390    0.020
 ZX9      CAF    CAH       double      1.390    0.020
 ZX9      CAH    CAJ       single      1.390    0.020
 ZX9      CAJ    CAS       double      1.390    0.020
 ZX9      CAS    CAZ       single      1.480    0.020
 ZX9      CAX    CAZ       single      1.524    0.020
 ZX9      CAZ    CAR       single      1.500    0.020
 ZX9      CAX    CAM       single      1.524    0.020
 ZX9      CAN    CAX       single      1.524    0.020
 ZX9      CAM    CAK       single      1.524    0.020
 ZX9      CAK    CAL       single      1.524    0.020
 ZX9      CAL    CAN       single      1.524    0.020
 ZX9      CAR    OAB       double      1.220    0.020
 ZX9      NAP    CAR       single      1.330    0.020
 ZX9      CAO    NAP       single      1.450    0.020
 ZX9      CAY    CAO       single      1.524    0.020
 ZX9      CAY    NAQ       single      1.450    0.020
 ZX9      CAW    CAY       single      1.524    0.020
 ZX9      NAQ    CAT       single      1.450    0.020
 ZX9      CAA    CAT       single      1.524    0.020
 ZX9      CAT    CAU       single      1.524    0.020
 ZX9      OAC    CAU       single      1.432    0.020
 ZX9      CAU    CAV       single      1.524    0.020
 ZX9      OAD    CAV       single      1.432    0.020
 ZX9      CAV    CAW       single      1.524    0.020
 ZX9      OAE    CAW       single      1.432    0.020
 ZX9      HAI    CAI       single      1.083    0.020
 ZX9      HAG    CAG       single      1.083    0.020
 ZX9      HAF    CAF       single      1.083    0.020
 ZX9      HAH    CAH       single      1.083    0.020
 ZX9      HAJ    CAJ       single      1.083    0.020
 ZX9      HAZ    CAZ       single      1.099    0.020
 ZX9      HAX    CAX       single      1.099    0.020
 ZX9      HAM    CAM       single      1.092    0.020
 ZX9      HAMA   CAM       single      1.092    0.020
 ZX9      HAK    CAK       single      1.092    0.020
 ZX9      HAKA   CAK       single      1.092    0.020
 ZX9      HAL    CAL       single      1.092    0.020
 ZX9      HALA   CAL       single      1.092    0.020
 ZX9      HAN    CAN       single      1.092    0.020
 ZX9      HANA   CAN       single      1.092    0.020
 ZX9      HNAP   NAP       single      1.010    0.020
 ZX9      HAO    CAO       single      1.092    0.020
 ZX9      HAOA   CAO       single      1.092    0.020
 ZX9      HAY    CAY       single      1.099    0.020
 ZX9      HNAQ   NAQ       single      1.010    0.020
 ZX9      HAT    CAT       single      1.099    0.020
 ZX9      HAA    CAA       single      1.059    0.020
 ZX9      HAAA   CAA       single      1.059    0.020
 ZX9      HAAB   CAA       single      1.059    0.020
 ZX9      HAU    CAU       single      1.099    0.020
 ZX9      HOAC   OAC       single      0.967    0.020
 ZX9      HAV    CAV       single      1.099    0.020
 ZX9      HOAD   OAD       single      0.967    0.020
 ZX9      HAW    CAW       single      1.099    0.020
 ZX9      HOAE   OAE       single      0.967    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
 ZX9      OAB    CAR    CAZ     120.500    3.000
 ZX9      OAB    CAR    NAP     123.000    3.000
 ZX9      CAZ    CAR    NAP     116.500    3.000
 ZX9      CAR    CAZ    HAZ     108.810    3.000
 ZX9      CAR    CAZ    CAX     109.470    3.000
 ZX9      CAR    CAZ    CAS     109.500    3.000
 ZX9      HAZ    CAZ    CAX     108.340    3.000
 ZX9      HAZ    CAZ    CAS     109.470    3.000
 ZX9      CAX    CAZ    CAS     109.470    3.000
 ZX9      CAZ    CAX    HAX     108.340    3.000
 ZX9      CAZ    CAX    CAN     111.000    3.000
 ZX9      CAZ    CAX    CAM     111.000    3.000
 ZX9      HAX    CAX    CAN     108.340    3.000
 ZX9      HAX    CAX    CAM     108.340    3.000
 ZX9      CAN    CAX    CAM     109.470    3.000
 ZX9      CAX    CAN    HAN     109.470    3.000
 ZX9      CAX    CAN    HANA    109.470    3.000
 ZX9      CAX    CAN    CAL     111.000    3.000
 ZX9      HAN    CAN    HANA    107.900    3.000
 ZX9      HAN    CAN    CAL     109.470    3.000
 ZX9      HANA   CAN    CAL     109.470    3.000
 ZX9      CAN    CAL    HAL     109.470    3.000
 ZX9      CAN    CAL    HALA    109.470    3.000
 ZX9      CAN    CAL    CAK     111.000    3.000
 ZX9      HAL    CAL    HALA    107.900    3.000
 ZX9      HAL    CAL    CAK     109.470    3.000
 ZX9      HALA   CAL    CAK     109.470    3.000
 ZX9      CAL    CAK    HAK     109.470    3.000
 ZX9      CAL    CAK    HAKA    109.470    3.000
 ZX9      CAL    CAK    CAM     111.000    3.000
 ZX9      HAK    CAK    HAKA    107.900    3.000
 ZX9      HAK    CAK    CAM     109.470    3.000
 ZX9      HAKA   CAK    CAM     109.470    3.000
 ZX9      CAK    CAM    HAMA    109.470    3.000
 ZX9      CAK    CAM    HAM     109.470    3.000
 ZX9      CAK    CAM    CAX     111.000    3.000
 ZX9      HAMA   CAM    HAM     107.900    3.000
 ZX9      HAMA   CAM    CAX     109.470    3.000
 ZX9      HAM    CAM    CAX     109.470    3.000
 ZX9      CAZ    CAS    CAJ     120.000    3.000
 ZX9      CAZ    CAS    CAI     120.000    3.000
 ZX9      CAJ    CAS    CAI     120.000    3.000
 ZX9      CAS    CAJ    HAJ     120.000    3.000
 ZX9      CAS    CAJ    CAH     120.000    3.000
 ZX9      HAJ    CAJ    CAH     120.000    3.000
 ZX9      CAJ    CAH    HAH     120.000    3.000
 ZX9      CAJ    CAH    CAF     120.000    3.000
 ZX9      HAH    CAH    CAF     120.000    3.000
 ZX9      CAH    CAF    HAF     120.000    3.000
 ZX9      CAH    CAF    CAG     120.000    3.000
 ZX9      HAF    CAF    CAG     120.000    3.000
 ZX9      CAF    CAG    HAG     120.000    3.000
 ZX9      CAF    CAG    CAI     120.000    3.000
 ZX9      HAG    CAG    CAI     120.000    3.000
 ZX9      CAS    CAI    HAI     120.000    3.000
 ZX9      CAS    CAI    CAG     120.000    3.000
 ZX9      HAI    CAI    CAG     120.000    3.000
 ZX9      CAR    NAP    HNAP    120.000    3.000
 ZX9      CAR    NAP    CAO     121.500    3.000
 ZX9      HNAP   NAP    CAO     118.500    3.000
 ZX9      NAP    CAO    HAO     109.470    3.000
 ZX9      NAP    CAO    HAOA    109.470    3.000
 ZX9      NAP    CAO    CAY     110.000    3.000
 ZX9      HAO    CAO    HAOA    107.900    3.000
 ZX9      HAO    CAO    CAY     109.470    3.000
 ZX9      HAOA   CAO    CAY     109.470    3.000
 ZX9      CAO    CAY    HAY     108.340    3.000
 ZX9      CAO    CAY    CAW     111.000    3.000
 ZX9      CAO    CAY    NAQ     110.000    3.000
 ZX9      HAY    CAY    CAW     108.340    3.000
 ZX9      HAY    CAY    NAQ     108.550    3.000
 ZX9      CAW    CAY    NAQ     110.000    3.000
 ZX9      CAY    CAW    HAW     108.340    3.000
 ZX9      CAY    CAW    OAE     109.470    3.000
 ZX9      CAY    CAW    CAV     111.000    3.000
 ZX9      HAW    CAW    OAE     109.470    3.000
 ZX9      HAW    CAW    CAV     108.340    3.000
 ZX9      OAE    CAW    CAV     109.470    3.000
 ZX9      CAW    OAE    HOAE    109.470    3.000
 ZX9      CAW    CAV    HAV     108.340    3.000
 ZX9      CAW    CAV    OAD     109.470    3.000
 ZX9      CAW    CAV    CAU     111.000    3.000
 ZX9      HAV    CAV    OAD     109.470    3.000
 ZX9      HAV    CAV    CAU     108.340    3.000
 ZX9      OAD    CAV    CAU     109.470    3.000
 ZX9      CAV    OAD    HOAD    109.470    3.000
 ZX9      CAV    CAU    HAU     108.340    3.000
 ZX9      CAV    CAU    OAC     109.470    3.000
 ZX9      CAV    CAU    CAT     111.000    3.000
 ZX9      HAU    CAU    OAC     109.470    3.000
 ZX9      HAU    CAU    CAT     108.340    3.000
 ZX9      OAC    CAU    CAT     109.470    3.000
 ZX9      CAU    OAC    HOAC    109.470    3.000
 ZX9      CAU    CAT    HAT     108.340    3.000
 ZX9      CAU    CAT    CAA     111.000    3.000
 ZX9      CAU    CAT    NAQ     110.000    3.000
 ZX9      HAT    CAT    CAA     108.340    3.000
 ZX9      HAT    CAT    NAQ     108.550    3.000
 ZX9      CAA    CAT    NAQ     110.000    3.000
 ZX9      CAT    CAA    HAAB    109.470    3.000
 ZX9      CAT    CAA    HAAA    109.470    3.000
 ZX9      CAT    CAA    HAA     109.470    3.000
 ZX9      HAAB   CAA    HAAA    109.470    3.000
 ZX9      HAAB   CAA    HAA     109.470    3.000
 ZX9      HAAA   CAA    HAA     109.470    3.000
 ZX9      CAT    NAQ    HNAQ    118.500    3.000
 ZX9      CAT    NAQ    CAY     120.000    3.000
 ZX9      HNAQ   NAQ    CAY     118.500    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
 ZX9      var_1    OAB    CAR    CAZ    CAS       36.552   20.000   3
 ZX9      var_2    CAR    CAZ    CAX    CAN     -177.632   20.000   3
 ZX9      var_3    CAZ    CAX    CAM    CAK     -150.000   20.000   3
 ZX9      var_4    CAZ    CAX    CAN    CAL      150.000   20.000   3
 ZX9      var_5    CAX    CAN    CAL    CAK      -30.000   20.000   3
 ZX9      var_6    CAN    CAL    CAK    CAM       30.000   20.000   3
 ZX9      var_7    CAL    CAK    CAM    CAX        0.000   20.000   3
 ZX9      var_8    CAR    CAZ    CAS    CAI      119.936   20.000   1
 ZX9      CONST_1  CAZ    CAS    CAJ    CAH      180.000    0.000   0
 ZX9      CONST_2  CAS    CAJ    CAH    CAF        0.000    0.000   0
 ZX9      CONST_3  CAJ    CAH    CAF    CAG        0.000    0.000   0
 ZX9      CONST_4  CAH    CAF    CAG    CAI        0.000    0.000   0
 ZX9      CONST_5  CAZ    CAS    CAI    CAG      180.000    0.000   0
 ZX9      CONST_6  CAS    CAI    CAG    CAF        0.000    0.000   0
 ZX9      CONST_7  OAB    CAR    NAP    CAO        0.000    0.000   0
 ZX9      var_9    CAR    NAP    CAO    CAY      179.975   20.000   3
 ZX9      var_10   NAP    CAO    CAY    CAW      175.028   20.000   3
 ZX9      var_11   CAO    CAY    NAQ    CAT      180.000   20.000   3
 ZX9      var_12   CAO    CAY    CAW    CAV      180.000   20.000   3
 ZX9      var_13   CAY    CAW    OAE    HOAE     179.999   20.000   1
 ZX9      var_14   CAY    CAW    CAV    CAU       60.000   20.000   3
 ZX9      var_15   CAW    CAV    OAD    HOAD    -179.681   20.000   1
 ZX9      var_16   CAW    CAV    CAU    CAT      -60.000   20.000   3
 ZX9      var_17   CAV    CAU    OAC    HOAC      60.197   20.000   1
 ZX9      var_18   CAV    CAU    CAT    NAQ       60.000   20.000   3
 ZX9      var_19   CAU    CAT    CAA    HAA      -60.061   20.000   3
 ZX9      var_20   CAU    CAT    NAQ    CAY      -60.000   20.000   3
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
 ZX9      chir_01  CAZ    CAS    CAX    CAR       positiv
 ZX9      chir_02  CAX    CAZ    CAM    CAN       positiv
 ZX9      chir_03  CAY    CAO    NAQ    CAW       negativ
 ZX9      chir_04  CAT    NAQ    CAA    CAU       negativ
 ZX9      chir_05  CAU    CAT    OAC    CAV       negativ
 ZX9      chir_06  CAV    CAU    OAD    CAW       negativ
 ZX9      chir_07  CAW    CAY    CAV    OAE       positiv
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
 ZX9      plan-1    CAI       0.020
 ZX9      plan-1    CAG       0.020
 ZX9      plan-1    CAS       0.020
 ZX9      plan-1    HAI       0.020
 ZX9      plan-1    CAF       0.020
 ZX9      plan-1    CAH       0.020
 ZX9      plan-1    CAJ       0.020
 ZX9      plan-1    HAG       0.020
 ZX9      plan-1    HAF       0.020
 ZX9      plan-1    HAH       0.020
 ZX9      plan-1    HAJ       0.020
 ZX9      plan-1    CAZ       0.020
 ZX9      plan-2    CAR       0.020
 ZX9      plan-2    CAZ       0.020
 ZX9      plan-2    OAB       0.020
 ZX9      plan-2    NAP       0.020
 ZX9      plan-2    HNAP      0.020
 ZX9      plan-3    NAP       0.020
 ZX9      plan-3    CAR       0.020
 ZX9      plan-3    CAO       0.020
 ZX9      plan-3    HNAP      0.020
 ZX9      plan-4    NAQ       0.020
 ZX9      plan-4    CAY       0.020
 ZX9      plan-4    CAT       0.020
 ZX9      plan-4    HNAQ      0.020
# ------------------------------------------------------
