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
ZY6      ZY6 '1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-' non-polymer        42  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZY6
#
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
 ZY6           NAA    N    NH2       0.000      0.000    0.000    0.000
 ZY6           HAA1   H    H         0.000      0.750    0.629   -0.261
 ZY6           HAA2   H    H         0.000      0.131   -0.999   -0.105
 ZY6           CAI    C    CH2       0.000     -1.264    0.531    0.526
 ZY6           HAI1   H    H         0.000     -1.239    1.623    0.499
 ZY6           HAI2   H    H         0.000     -1.398    0.197    1.557
 ZY6           CAW    C    CH1       0.000     -2.426    0.024   -0.332
 ZY6           HAW    H    H         0.000     -2.450   -1.074   -0.306
 ZY6           CAL    C    CH2       0.000     -3.744    0.578    0.215
 ZY6           HAL2   H    H         0.000     -3.700    1.668    0.242
 ZY6           HAL1   H    H         0.000     -3.910    0.197    1.225
 ZY6           OAP    O    O2        0.000     -2.252    0.467   -1.681
 ZY6           CAJ    C    CH2       0.000     -3.309    0.069   -2.558
 ZY6           HAJ1   H    H         0.000     -3.358   -1.021   -2.599
 ZY6           HAJ2   H    H         0.000     -3.119    0.461   -3.559
 ZY6           CAK    C    CH2       0.000     -4.636    0.623   -2.034
 ZY6           HAK1   H    H         0.000     -5.454    0.275   -2.669
 ZY6           HAK2   H    H         0.000     -4.607    1.714   -2.046
 ZY6           NAV    N    NT        0.000     -4.848    0.151   -0.658
 ZY6           CAS    C    CR6       0.000     -6.068    0.588   -0.165
 ZY6           CAT    C    CR56      0.000     -6.363    1.961   -0.070
 ZY6           CAH    C    CR15      0.000     -5.647    3.139   -0.385
 ZY6           HAH    H    H         0.000     -4.647    3.180   -0.799
 ZY6           NAM    N    NRD5      0.000     -6.392    4.166   -0.093
 ZY6           NAO    N    NR15      0.000     -7.617    3.729    0.422
 ZY6           HAO    H    H         0.000     -8.399    4.339    0.736
 ZY6           CAU    C    CR56      0.000     -7.611    2.360    0.441
 ZY6           NAN    N    NRD6      0.000     -8.502    1.450    0.824
 ZY6           CAG    C    CR16      0.000     -8.260    0.161    0.744
 ZY6           HAG    H    H         0.000     -9.017   -0.542    1.070
 ZY6           CAR    C    CR6       0.000     -7.048   -0.322    0.250
 ZY6           CAQ    C    CR6       0.000     -6.799   -1.782    0.169
 ZY6           CAE    C    CR16      0.000     -6.915   -2.575    1.310
 ZY6           HAE    H    H         0.000     -7.189   -2.126    2.257
 ZY6           CAF    C    CR16      0.000     -6.446   -2.366   -1.046
 ZY6           HAF    H    H         0.000     -6.352   -1.754   -1.935
 ZY6           CAD    C    CR16      0.000     -6.216   -3.725   -1.115
 ZY6           HAD    H    H         0.000     -5.943   -4.180   -2.060
 ZY6           CAB    C    CR16      0.000     -6.333   -4.507    0.019
 ZY6           HAB    H    H         0.000     -6.152   -5.573   -0.039
 ZY6           CAC    C    CR16      0.000     -6.682   -3.933    1.229
 ZY6           HAC    H    H         0.000     -6.771   -4.551    2.114
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
 ZY6      NAA    n/a    CAI    START
 ZY6      HAA1   NAA    .      .
 ZY6      HAA2   NAA    .      .
 ZY6      CAI    NAA    CAW    .
 ZY6      HAI1   CAI    .      .
 ZY6      HAI2   CAI    .      .
 ZY6      CAW    CAI    OAP    .
 ZY6      HAW    CAW    .      .
 ZY6      CAL    CAW    HAL1   .
 ZY6      HAL2   CAL    .      .
 ZY6      HAL1   CAL    .      .
 ZY6      OAP    CAW    CAJ    .
 ZY6      CAJ    OAP    CAK    .
 ZY6      HAJ1   CAJ    .      .
 ZY6      HAJ2   CAJ    .      .
 ZY6      CAK    CAJ    NAV    .
 ZY6      HAK1   CAK    .      .
 ZY6      HAK2   CAK    .      .
 ZY6      NAV    CAK    CAS    .
 ZY6      CAS    NAV    CAR    .
 ZY6      CAT    CAS    CAU    .
 ZY6      CAH    CAT    NAM    .
 ZY6      HAH    CAH    .      .
 ZY6      NAM    CAH    NAO    .
 ZY6      NAO    NAM    HAO    .
 ZY6      HAO    NAO    .      .
 ZY6      CAU    CAT    NAN    .
 ZY6      NAN    CAU    CAG    .
 ZY6      CAG    NAN    HAG    .
 ZY6      HAG    CAG    .      .
 ZY6      CAR    CAS    CAQ    .
 ZY6      CAQ    CAR    CAF    .
 ZY6      CAE    CAQ    HAE    .
 ZY6      HAE    CAE    .      .
 ZY6      CAF    CAQ    CAD    .
 ZY6      HAF    CAF    .      .
 ZY6      CAD    CAF    CAB    .
 ZY6      HAD    CAD    .      .
 ZY6      CAB    CAD    CAC    .
 ZY6      HAB    CAB    .      .
 ZY6      CAC    CAB    HAC    .
 ZY6      HAC    CAC    .      END
 ZY6      CAE    CAC    .    ADD
 ZY6      CAR    CAG    .    ADD
 ZY6      CAU    NAO    .    ADD
 ZY6      NAV    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
 ZY6      CAE    CAC       single      1.390    0.020
 ZY6      CAE    CAQ       double      1.390    0.020
 ZY6      CAC    CAB       double      1.390    0.020
 ZY6      CAB    CAD       single      1.390    0.020
 ZY6      CAD    CAF       double      1.390    0.020
 ZY6      CAF    CAQ       single      1.390    0.020
 ZY6      CAQ    CAR       single      1.487    0.020
 ZY6      CAR    CAG       single      1.390    0.020
 ZY6      CAR    CAS       double      1.487    0.020
 ZY6      CAG    NAN       double      1.337    0.020
 ZY6      NAN    CAU       single      1.355    0.020
 ZY6      CAU    NAO       single      1.340    0.020
 ZY6      CAU    CAT       double      1.490    0.020
 ZY6      NAO    NAM       single      1.402    0.020
 ZY6      NAM    CAH       double      1.350    0.020
 ZY6      CAH    CAT       single      1.440    0.020
 ZY6      CAT    CAS       single      1.490    0.020
 ZY6      CAS    NAV       single      1.405    0.020
 ZY6      NAV    CAL       single      1.469    0.020
 ZY6      NAV    CAK       single      1.469    0.020
 ZY6      CAL    CAW       single      1.524    0.020
 ZY6      CAK    CAJ       single      1.524    0.020
 ZY6      CAJ    OAP       single      1.426    0.020
 ZY6      OAP    CAW       single      1.426    0.020
 ZY6      CAW    CAI       single      1.524    0.020
 ZY6      CAI    NAA       single      1.450    0.020
 ZY6      HAE    CAE       single      1.083    0.020
 ZY6      HAC    CAC       single      1.083    0.020
 ZY6      HAB    CAB       single      1.083    0.020
 ZY6      HAD    CAD       single      1.083    0.020
 ZY6      HAF    CAF       single      1.083    0.020
 ZY6      HAG    CAG       single      1.083    0.020
 ZY6      HAO    NAO       single      1.040    0.020
 ZY6      HAH    CAH       single      1.083    0.020
 ZY6      HAL1   CAL       single      1.092    0.020
 ZY6      HAL2   CAL       single      1.092    0.020
 ZY6      HAK1   CAK       single      1.092    0.020
 ZY6      HAK2   CAK       single      1.092    0.020
 ZY6      HAW    CAW       single      1.099    0.020
 ZY6      HAJ1   CAJ       single      1.092    0.020
 ZY6      HAJ2   CAJ       single      1.092    0.020
 ZY6      HAI1   CAI       single      1.092    0.020
 ZY6      HAI2   CAI       single      1.092    0.020
 ZY6      HAA1   NAA       single      1.010    0.020
 ZY6      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
 ZY6      HAA1   NAA    HAA2    120.000    3.000
 ZY6      HAA1   NAA    CAI     120.000    3.000
 ZY6      HAA2   NAA    CAI     120.000    3.000
 ZY6      NAA    CAI    HAI1    109.470    3.000
 ZY6      NAA    CAI    HAI2    109.470    3.000
 ZY6      NAA    CAI    CAW     109.470    3.000
 ZY6      HAI1   CAI    HAI2    107.900    3.000
 ZY6      HAI1   CAI    CAW     109.470    3.000
 ZY6      HAI2   CAI    CAW     109.470    3.000
 ZY6      CAI    CAW    HAW     108.340    3.000
 ZY6      CAI    CAW    CAL     109.470    3.000
 ZY6      CAI    CAW    OAP     109.470    3.000
 ZY6      HAW    CAW    CAL     108.340    3.000
 ZY6      HAW    CAW    OAP     109.470    3.000
 ZY6      CAL    CAW    OAP     109.470    3.000
 ZY6      CAW    CAL    HAL2    109.470    3.000
 ZY6      CAW    CAL    HAL1    109.470    3.000
 ZY6      CAW    CAL    NAV     109.500    3.000
 ZY6      HAL2   CAL    HAL1    107.900    3.000
 ZY6      HAL2   CAL    NAV     109.470    3.000
 ZY6      HAL1   CAL    NAV     109.470    3.000
 ZY6      CAW    OAP    CAJ     111.800    3.000
 ZY6      OAP    CAJ    HAJ1    109.470    3.000
 ZY6      OAP    CAJ    HAJ2    109.470    3.000
 ZY6      OAP    CAJ    CAK     109.470    3.000
 ZY6      HAJ1   CAJ    HAJ2    107.900    3.000
 ZY6      HAJ1   CAJ    CAK     109.470    3.000
 ZY6      HAJ2   CAJ    CAK     109.470    3.000
 ZY6      CAJ    CAK    HAK1    109.470    3.000
 ZY6      CAJ    CAK    HAK2    109.470    3.000
 ZY6      CAJ    CAK    NAV     109.470    3.000
 ZY6      HAK1   CAK    HAK2    107.900    3.000
 ZY6      HAK1   CAK    NAV     109.470    3.000
 ZY6      HAK2   CAK    NAV     109.470    3.000
 ZY6      CAK    NAV    CAS     109.500    3.000
 ZY6      CAK    NAV    CAL     109.470    3.000
 ZY6      CAS    NAV    CAL     109.500    3.000
 ZY6      NAV    CAS    CAT     120.000    3.000
 ZY6      NAV    CAS    CAR     120.000    3.000
 ZY6      CAT    CAS    CAR     120.000    3.000
 ZY6      CAS    CAT    CAH     132.000    3.000
 ZY6      CAS    CAT    CAU     120.000    3.000
 ZY6      CAH    CAT    CAU     120.000    3.000
 ZY6      CAT    CAH    HAH     108.000    3.000
 ZY6      CAT    CAH    NAM     108.000    3.000
 ZY6      HAH    CAH    NAM     126.000    3.000
 ZY6      CAH    NAM    NAO     108.000    3.000
 ZY6      NAM    NAO    HAO     108.000    3.000
 ZY6      NAM    NAO    CAU     108.000    3.000
 ZY6      HAO    NAO    CAU     126.000    3.000
 ZY6      CAT    CAU    NAN     120.000    3.000
 ZY6      CAT    CAU    NAO     108.000    3.000
 ZY6      NAN    CAU    NAO     132.000    3.000
 ZY6      CAU    NAN    CAG     120.000    3.000
 ZY6      NAN    CAG    HAG     120.000    3.000
 ZY6      NAN    CAG    CAR     120.000    3.000
 ZY6      HAG    CAG    CAR     120.000    3.000
 ZY6      CAS    CAR    CAQ     120.000    3.000
 ZY6      CAS    CAR    CAG     120.000    3.000
 ZY6      CAQ    CAR    CAG     120.000    3.000
 ZY6      CAR    CAQ    CAE     120.000    3.000
 ZY6      CAR    CAQ    CAF     120.000    3.000
 ZY6      CAE    CAQ    CAF     120.000    3.000
 ZY6      CAQ    CAE    HAE     120.000    3.000
 ZY6      CAQ    CAE    CAC     120.000    3.000
 ZY6      HAE    CAE    CAC     120.000    3.000
 ZY6      CAQ    CAF    HAF     120.000    3.000
 ZY6      CAQ    CAF    CAD     120.000    3.000
 ZY6      HAF    CAF    CAD     120.000    3.000
 ZY6      CAF    CAD    HAD     120.000    3.000
 ZY6      CAF    CAD    CAB     120.000    3.000
 ZY6      HAD    CAD    CAB     120.000    3.000
 ZY6      CAD    CAB    HAB     120.000    3.000
 ZY6      CAD    CAB    CAC     120.000    3.000
 ZY6      HAB    CAB    CAC     120.000    3.000
 ZY6      CAB    CAC    HAC     120.000    3.000
 ZY6      CAB    CAC    CAE     120.000    3.000
 ZY6      HAC    CAC    CAE     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
 ZY6      var_1    HAA2   NAA    CAI    CAW      -56.026   20.000   1
 ZY6      var_2    NAA    CAI    CAW    OAP      -60.226   20.000   3
 ZY6      var_3    CAI    CAW    CAL    NAV      180.000   20.000   3
 ZY6      var_4    CAI    CAW    OAP    CAJ      180.000   20.000   1
 ZY6      var_5    CAW    OAP    CAJ    CAK       60.000   20.000   1
 ZY6      var_6    OAP    CAJ    CAK    NAV      -60.000   20.000   3
 ZY6      var_7    CAJ    CAK    NAV    CAS      180.000   20.000   1
 ZY6      var_8    CAK    NAV    CAL    CAW      -60.000   20.000   1
 ZY6      var_9    CAK    NAV    CAS    CAR      120.154   20.000   1
 ZY6      CONST_1  NAV    CAS    CAT    CAU      180.000    0.000   0
 ZY6      CONST_2  CAS    CAT    CAH    NAM      180.000    0.000   0
 ZY6      CONST_3  CAT    CAH    NAM    NAO        0.000    0.000   0
 ZY6      CONST_4  CAH    NAM    NAO    CAU        0.000    0.000   0
 ZY6      CONST_5  CAS    CAT    CAU    NAN        0.000    0.000   0
 ZY6      CONST_6  CAT    CAU    NAO    NAM        0.000    0.000   0
 ZY6      CONST_7  CAT    CAU    NAN    CAG        0.000    0.000   0
 ZY6      CONST_8  CAU    NAN    CAG    CAR        0.000    0.000   0
 ZY6      CONST_9  NAV    CAS    CAR    CAQ        0.000    0.000   0
 ZY6      CONST_10 CAS    CAR    CAG    NAN        0.000    0.000   0
 ZY6      CONST_11 CAS    CAR    CAQ    CAF        0.000    0.000   0
 ZY6      CONST_12 CAR    CAQ    CAE    CAC      180.000    0.000   0
 ZY6      CONST_13 CAQ    CAE    CAC    CAB        0.000    0.000   0
 ZY6      CONST_14 CAR    CAQ    CAF    CAD      180.000    0.000   0
 ZY6      CONST_15 CAQ    CAF    CAD    CAB        0.000    0.000   0
 ZY6      CONST_16 CAF    CAD    CAB    CAC        0.000    0.000   0
 ZY6      CONST_17 CAD    CAB    CAC    CAE        0.000    0.000   0
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
 ZY6      chir_01  NAV    CAS    CAL    CAK       positiv
 ZY6      chir_02  CAW    CAL    OAP    CAI       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
 ZY6      plan-1    CAE       0.020
 ZY6      plan-1    CAC       0.020
 ZY6      plan-1    CAQ       0.020
 ZY6      plan-1    HAE       0.020
 ZY6      plan-1    CAB       0.020
 ZY6      plan-1    CAD       0.020
 ZY6      plan-1    CAF       0.020
 ZY6      plan-1    HAC       0.020
 ZY6      plan-1    HAB       0.020
 ZY6      plan-1    HAD       0.020
 ZY6      plan-1    HAF       0.020
 ZY6      plan-1    CAR       0.020
 ZY6      plan-2    CAR       0.020
 ZY6      plan-2    CAQ       0.020
 ZY6      plan-2    CAG       0.020
 ZY6      plan-2    CAS       0.020
 ZY6      plan-2    NAN       0.020
 ZY6      plan-2    HAG       0.020
 ZY6      plan-2    CAU       0.020
 ZY6      plan-2    NAO       0.020
 ZY6      plan-2    CAT       0.020
 ZY6      plan-2    NAM       0.020
 ZY6      plan-2    CAH       0.020
 ZY6      plan-2    HAO       0.020
 ZY6      plan-2    HAH       0.020
 ZY6      plan-2    NAV       0.020
 ZY6      plan-3    NAA       0.020
 ZY6      plan-3    CAI       0.020
 ZY6      plan-3    HAA1      0.020
 ZY6      plan-3    HAA2      0.020
# ------------------------------------------------------
