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
ZYW      ZYW '1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B' non-polymer        32  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYW
#
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
 ZYW           BR     BR   BR        0.000      0.000    0.000    0.000
 ZYW           CAM    C    CR6       0.000     -1.094   -1.541    0.063
 ZYW           CAN    C    CR6       0.000     -2.466   -1.435   -0.138
 ZYW           CAO    C    CR56      0.000     -3.234   -2.614   -0.085
 ZYW           CAD    C    CR15      0.000     -4.611   -2.893   -0.238
 ZYW           HAD    H    H         0.000     -5.385   -2.165   -0.447
 ZYW           NAI    N    NRD5      0.000     -4.793   -4.173   -0.085
 ZYW           NAK    N    NR15      0.000     -3.567   -4.797    0.174
 ZYW           HAK    H    H         0.000     -3.422   -5.814    0.337
 ZYW           CAP    C    CR56      0.000     -2.590   -3.837    0.176
 ZYW           NAJ    N    NRD6      0.000     -1.275   -3.873    0.365
 ZYW           CAC    C    CR16      0.000     -0.537   -2.783    0.315
 ZYW           HAC    H    H         0.000      0.531   -2.860    0.476
 ZYW           NAQ    N    NT        0.000     -3.060   -0.204   -0.387
 ZYW           CAG    C    CH2       0.000     -3.741   -0.203   -1.691
 ZYW           HAG1   H    H         0.000     -4.543   -0.943   -1.685
 ZYW           HAG2   H    H         0.000     -3.025   -0.450   -2.477
 ZYW           CAF    C    CH2       0.000     -4.328    1.187   -1.951
 ZYW           HAF1   H    H         0.000     -4.883    1.179   -2.891
 ZYW           HAF2   H    H         0.000     -3.521    1.920   -2.012
 ZYW           OAL    O    O2        0.000     -5.209    1.535   -0.879
 ZYW           CAR    C    CH1       0.000     -4.579    1.544    0.404
 ZYW           HAR    H    H         0.000     -3.773    2.292    0.413
 ZYW           CAH    C    CH2       0.000     -3.993    0.158    0.689
 ZYW           HAH2   H    H         0.000     -4.800   -0.576    0.736
 ZYW           HAH1   H    H         0.000     -3.462    0.175    1.643
 ZYW           CAE    C    CH2       0.000     -5.611    1.893    1.479
 ZYW           HAE1   H    H         0.000     -5.129    1.894    2.459
 ZYW           HAE2   H    H         0.000     -6.411    1.150    1.469
 ZYW           NAA    N    NH2       0.000     -6.172    3.223    1.205
 ZYW           HAA2   H    H         0.000     -5.859    3.755    0.401
 ZYW           HAA1   H    H         0.000     -6.876    3.618    1.818
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
 ZYW      BR     n/a    CAM    START
 ZYW      CAM    BR     CAN    .
 ZYW      CAN    CAM    NAQ    .
 ZYW      CAO    CAN    CAP    .
 ZYW      CAD    CAO    NAI    .
 ZYW      HAD    CAD    .      .
 ZYW      NAI    CAD    NAK    .
 ZYW      NAK    NAI    HAK    .
 ZYW      HAK    NAK    .      .
 ZYW      CAP    CAO    NAJ    .
 ZYW      NAJ    CAP    CAC    .
 ZYW      CAC    NAJ    HAC    .
 ZYW      HAC    CAC    .      .
 ZYW      NAQ    CAN    CAG    .
 ZYW      CAG    NAQ    CAF    .
 ZYW      HAG1   CAG    .      .
 ZYW      HAG2   CAG    .      .
 ZYW      CAF    CAG    OAL    .
 ZYW      HAF1   CAF    .      .
 ZYW      HAF2   CAF    .      .
 ZYW      OAL    CAF    CAR    .
 ZYW      CAR    OAL    CAE    .
 ZYW      HAR    CAR    .      .
 ZYW      CAH    CAR    HAH1   .
 ZYW      HAH2   CAH    .      .
 ZYW      HAH1   CAH    .      .
 ZYW      CAE    CAR    NAA    .
 ZYW      HAE1   CAE    .      .
 ZYW      HAE2   CAE    .      .
 ZYW      NAA    CAE    HAA1   .
 ZYW      HAA2   NAA    .      .
 ZYW      HAA1   NAA    .      END
 ZYW      CAM    CAC    .    ADD
 ZYW      CAP    NAK    .    ADD
 ZYW      NAQ    CAH    .    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
 ZYW      CAM    BR        single      1.890    0.020
 ZYW      CAM    CAC       single      1.390    0.020
 ZYW      CAN    CAM       double      1.487    0.020
 ZYW      CAC    NAJ       double      1.337    0.020
 ZYW      NAJ    CAP       single      1.355    0.020
 ZYW      CAP    NAK       single      1.340    0.020
 ZYW      CAP    CAO       double      1.490    0.020
 ZYW      NAK    NAI       single      1.402    0.020
 ZYW      NAI    CAD       double      1.350    0.020
 ZYW      CAD    CAO       single      1.440    0.020
 ZYW      CAO    CAN       single      1.490    0.020
 ZYW      NAQ    CAN       single      1.405    0.020
 ZYW      NAQ    CAH       single      1.469    0.020
 ZYW      CAG    NAQ       single      1.469    0.020
 ZYW      CAH    CAR       single      1.524    0.020
 ZYW      CAF    CAG       single      1.524    0.020
 ZYW      OAL    CAF       single      1.426    0.020
 ZYW      CAR    OAL       single      1.426    0.020
 ZYW      CAE    CAR       single      1.524    0.020
 ZYW      NAA    CAE       single      1.450    0.020
 ZYW      HAC    CAC       single      1.083    0.020
 ZYW      HAK    NAK       single      1.040    0.020
 ZYW      HAD    CAD       single      1.083    0.020
 ZYW      HAH1   CAH       single      1.092    0.020
 ZYW      HAH2   CAH       single      1.092    0.020
 ZYW      HAG1   CAG       single      1.092    0.020
 ZYW      HAG2   CAG       single      1.092    0.020
 ZYW      HAR    CAR       single      1.099    0.020
 ZYW      HAF1   CAF       single      1.092    0.020
 ZYW      HAF2   CAF       single      1.092    0.020
 ZYW      HAE1   CAE       single      1.092    0.020
 ZYW      HAE2   CAE       single      1.092    0.020
 ZYW      HAA1   NAA       single      1.010    0.020
 ZYW      HAA2   NAA       single      1.010    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
 ZYW      BR     CAM    CAN     120.000    3.000
 ZYW      BR     CAM    CAC     120.000    3.000
 ZYW      CAN    CAM    CAC     120.000    3.000
 ZYW      CAM    CAN    CAO     120.000    3.000
 ZYW      CAM    CAN    NAQ     120.000    3.000
 ZYW      CAO    CAN    NAQ     120.000    3.000
 ZYW      CAN    CAO    CAD     132.000    3.000
 ZYW      CAN    CAO    CAP     120.000    3.000
 ZYW      CAD    CAO    CAP     120.000    3.000
 ZYW      CAO    CAD    HAD     108.000    3.000
 ZYW      CAO    CAD    NAI     108.000    3.000
 ZYW      HAD    CAD    NAI     126.000    3.000
 ZYW      CAD    NAI    NAK     108.000    3.000
 ZYW      NAI    NAK    HAK     108.000    3.000
 ZYW      NAI    NAK    CAP     108.000    3.000
 ZYW      HAK    NAK    CAP     126.000    3.000
 ZYW      CAO    CAP    NAJ     120.000    3.000
 ZYW      CAO    CAP    NAK     108.000    3.000
 ZYW      NAJ    CAP    NAK     132.000    3.000
 ZYW      CAP    NAJ    CAC     120.000    3.000
 ZYW      NAJ    CAC    HAC     120.000    3.000
 ZYW      NAJ    CAC    CAM     120.000    3.000
 ZYW      HAC    CAC    CAM     120.000    3.000
 ZYW      CAN    NAQ    CAG     109.500    3.000
 ZYW      CAN    NAQ    CAH     109.500    3.000
 ZYW      CAG    NAQ    CAH     109.470    3.000
 ZYW      NAQ    CAG    HAG1    109.470    3.000
 ZYW      NAQ    CAG    HAG2    109.470    3.000
 ZYW      NAQ    CAG    CAF     109.470    3.000
 ZYW      HAG1   CAG    HAG2    107.900    3.000
 ZYW      HAG1   CAG    CAF     109.470    3.000
 ZYW      HAG2   CAG    CAF     109.470    3.000
 ZYW      CAG    CAF    HAF1    109.470    3.000
 ZYW      CAG    CAF    HAF2    109.470    3.000
 ZYW      CAG    CAF    OAL     109.470    3.000
 ZYW      HAF1   CAF    HAF2    107.900    3.000
 ZYW      HAF1   CAF    OAL     109.470    3.000
 ZYW      HAF2   CAF    OAL     109.470    3.000
 ZYW      CAF    OAL    CAR     111.800    3.000
 ZYW      OAL    CAR    HAR     109.470    3.000
 ZYW      OAL    CAR    CAH     109.470    3.000
 ZYW      OAL    CAR    CAE     109.470    3.000
 ZYW      HAR    CAR    CAH     108.340    3.000
 ZYW      HAR    CAR    CAE     108.340    3.000
 ZYW      CAH    CAR    CAE     109.470    3.000
 ZYW      CAR    CAH    HAH2    109.470    3.000
 ZYW      CAR    CAH    HAH1    109.470    3.000
 ZYW      CAR    CAH    NAQ     109.500    3.000
 ZYW      HAH2   CAH    HAH1    107.900    3.000
 ZYW      HAH2   CAH    NAQ     109.470    3.000
 ZYW      HAH1   CAH    NAQ     109.470    3.000
 ZYW      CAR    CAE    HAE1    109.470    3.000
 ZYW      CAR    CAE    HAE2    109.470    3.000
 ZYW      CAR    CAE    NAA     109.470    3.000
 ZYW      HAE1   CAE    HAE2    107.900    3.000
 ZYW      HAE1   CAE    NAA     109.470    3.000
 ZYW      HAE2   CAE    NAA     109.470    3.000
 ZYW      CAE    NAA    HAA2    120.000    3.000
 ZYW      CAE    NAA    HAA1    120.000    3.000
 ZYW      HAA2   NAA    HAA1    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
 ZYW      CONST_1  BR     CAM    CAC    NAJ      180.000    0.000   0
 ZYW      CONST_2  BR     CAM    CAN    NAQ        0.000    0.000   0
 ZYW      CONST_3  CAM    CAN    CAO    CAP        0.000    0.000   0
 ZYW      CONST_4  CAN    CAO    CAD    NAI      180.000    0.000   0
 ZYW      CONST_5  CAO    CAD    NAI    NAK        0.000    0.000   0
 ZYW      CONST_6  CAD    NAI    NAK    CAP        0.000    0.000   0
 ZYW      CONST_7  CAN    CAO    CAP    NAJ        0.000    0.000   0
 ZYW      CONST_8  CAO    CAP    NAK    NAI        0.000    0.000   0
 ZYW      CONST_9  CAO    CAP    NAJ    CAC        0.000    0.000   0
 ZYW      CONST_10 CAP    NAJ    CAC    CAM        0.000    0.000   0
 ZYW      var_1    CAM    CAN    NAQ    CAG      120.051   20.000   1
 ZYW      var_2    CAN    NAQ    CAH    CAR      180.000   20.000   1
 ZYW      var_3    CAN    NAQ    CAG    CAF      180.000   20.000   1
 ZYW      var_4    NAQ    CAG    CAF    OAL      -60.000   20.000   3
 ZYW      var_5    CAG    CAF    OAL    CAR       60.000   20.000   1
 ZYW      var_6    CAF    OAL    CAR    CAE      180.000   20.000   1
 ZYW      var_7    OAL    CAR    CAH    NAQ       60.000   20.000   3
 ZYW      var_8    OAL    CAR    CAE    NAA      -60.234   20.000   3
 ZYW      var_9    CAR    CAE    NAA    HAA1     179.947   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
 ZYW      chir_01  NAQ    CAN    CAH    CAG       positiv
 ZYW      chir_02  CAR    CAH    OAL    CAE       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
 ZYW      plan-1    CAM       0.020
 ZYW      plan-1    BR        0.020
 ZYW      plan-1    CAC       0.020
 ZYW      plan-1    CAN       0.020
 ZYW      plan-1    NAJ       0.020
 ZYW      plan-1    HAC       0.020
 ZYW      plan-1    CAP       0.020
 ZYW      plan-1    NAK       0.020
 ZYW      plan-1    CAO       0.020
 ZYW      plan-1    NAI       0.020
 ZYW      plan-1    CAD       0.020
 ZYW      plan-1    HAK       0.020
 ZYW      plan-1    HAD       0.020
 ZYW      plan-1    NAQ       0.020
 ZYW      plan-2    NAA       0.020
 ZYW      plan-2    CAE       0.020
 ZYW      plan-2    HAA1      0.020
 ZYW      plan-2    HAA2      0.020
# ------------------------------------------------------
