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
XEZ      XEZ '6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-' non-polymer        28  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XEZ
#
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
 XEZ           HAA    H    H         0.000      0.002   -0.001   -0.001
 XEZ           CAA    C    CR15      0.000     -0.649    0.864    0.000
 XEZ           CAB    C    CR15      0.000     -1.999    0.840    0.001
 XEZ           HAB    H    H         0.000     -2.622   -0.047    0.002
 XEZ           NAL    N    NR15      0.000     -0.253    2.155    0.000
 XEZ           HAK    H    H         0.000      0.731    2.491    0.003
 XEZ           NAK    N    NRD5      0.000     -1.397    2.962   -0.005
 XEZ           CAO    C    CR5       0.000     -2.454    2.175    0.001
 XEZ           CAQ    C    CR5       0.000     -3.866    2.613    0.001
 XEZ           NAS    N    NR56      0.000     -4.972    1.807    0.001
 XEZ           CAG    C    CR16      0.000     -5.149    0.453    0.001
 XEZ           HAG    H    H         0.000     -4.292   -0.208    0.001
 XEZ           CAD    C    CR15      0.000     -4.325    3.913    0.002
 XEZ           HAD    H    H         0.000     -3.708    4.803    0.003
 XEZ           NAJ    N    NRD5      0.000     -5.654    3.887    0.002
 XEZ           CAR    C    CR56      0.000     -6.072    2.630    0.002
 XEZ           CAE    C    CR16      0.000     -7.357    2.049   -0.003
 XEZ           HAE    H    H         0.000     -8.237    2.680   -0.007
 XEZ           NAI    N    NRD6      0.000     -7.484    0.744   -0.003
 XEZ           CAP    C    CR6       0.000     -6.410   -0.061    0.001
 XEZ           CAN    C    CR5       0.000     -6.600   -1.534    0.000
 XEZ           CAC    C    CR15      0.000     -5.579   -2.504    0.000
 XEZ           HAC    H    H         0.000     -4.514   -2.307    0.000
 XEZ           CAF    C    CR15      0.000     -7.795   -2.192    0.001
 XEZ           HAF    H    H         0.000     -8.777   -1.736    0.002
 XEZ           NAM    N    NR15      0.000     -7.531   -3.515    0.000
 XEZ           HAM    H    H         0.000     -8.238   -4.278   -0.001
 XEZ           NAH    N    NRD5      0.000     -6.141   -3.684    0.000
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
 XEZ      HAA    n/a    CAA    START
 XEZ      CAA    HAA    NAL    .
 XEZ      CAB    CAA    HAB    .
 XEZ      HAB    CAB    .      .
 XEZ      NAL    CAA    NAK    .
 XEZ      HAK    NAL    .      .
 XEZ      NAK    NAL    CAO    .
 XEZ      CAO    NAK    CAQ    .
 XEZ      CAQ    CAO    CAD    .
 XEZ      NAS    CAQ    CAG    .
 XEZ      CAG    NAS    HAG    .
 XEZ      HAG    CAG    .      .
 XEZ      CAD    CAQ    NAJ    .
 XEZ      HAD    CAD    .      .
 XEZ      NAJ    CAD    CAR    .
 XEZ      CAR    NAJ    CAE    .
 XEZ      CAE    CAR    NAI    .
 XEZ      HAE    CAE    .      .
 XEZ      NAI    CAE    CAP    .
 XEZ      CAP    NAI    CAN    .
 XEZ      CAN    CAP    CAF    .
 XEZ      CAC    CAN    HAC    .
 XEZ      HAC    CAC    .      .
 XEZ      CAF    CAN    NAM    .
 XEZ      HAF    CAF    .      .
 XEZ      NAM    CAF    NAH    .
 XEZ      HAM    NAM    .      .
 XEZ      NAH    NAM    .      END
 XEZ      CAC    NAH    .    ADD
 XEZ      CAP    CAG    .    ADD
 XEZ      NAS    CAR    .    ADD
 XEZ      CAO    CAB    .    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
 XEZ      CAC    NAH       double      1.350    0.020
 XEZ      CAC    CAN       single      1.387    0.020
 XEZ      NAH    NAM       single      1.402    0.020
 XEZ      NAM    CAF       single      1.350    0.020
 XEZ      CAF    CAN       double      1.387    0.020
 XEZ      CAN    CAP       single      1.490    0.020
 XEZ      CAP    CAG       double      1.390    0.020
 XEZ      CAP    NAI       single      1.350    0.020
 XEZ      CAG    NAS       single      1.337    0.020
 XEZ      NAS    CAR       single      1.337    0.020
 XEZ      NAS    CAQ       single      1.337    0.020
 XEZ      NAI    CAE       double      1.337    0.020
 XEZ      CAE    CAR       single      1.390    0.020
 XEZ      CAR    NAJ       double      1.350    0.020
 XEZ      NAJ    CAD       single      1.350    0.020
 XEZ      CAD    CAQ       double      1.387    0.020
 XEZ      CAQ    CAO       single      1.490    0.020
 XEZ      CAO    CAB       single      1.387    0.020
 XEZ      CAO    NAK       double      1.350    0.020
 XEZ      CAB    CAA       double      1.380    0.020
 XEZ      NAL    CAA       single      1.350    0.020
 XEZ      NAK    NAL       single      1.402    0.020
 XEZ      HAC    CAC       single      1.083    0.020
 XEZ      HAM    NAM       single      1.040    0.020
 XEZ      HAF    CAF       single      1.083    0.020
 XEZ      HAG    CAG       single      1.083    0.020
 XEZ      HAE    CAE       single      1.083    0.020
 XEZ      HAD    CAD       single      1.083    0.020
 XEZ      HAB    CAB       single      1.083    0.020
 XEZ      HAK    NAL       single      1.040    0.020
 XEZ      CAA    HAA       single      1.083    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
 XEZ      HAA    CAA    CAB     126.000    3.000
 XEZ      HAA    CAA    NAL     126.000    3.000
 XEZ      CAB    CAA    NAL     108.000    3.000
 XEZ      CAA    CAB    HAB     126.000    3.000
 XEZ      CAA    CAB    CAO     108.000    3.000
 XEZ      HAB    CAB    CAO     126.000    3.000
 XEZ      CAA    NAL    HAK     126.000    3.000
 XEZ      CAA    NAL    NAK     108.000    3.000
 XEZ      HAK    NAL    NAK     108.000    3.000
 XEZ      NAL    NAK    CAO     108.000    3.000
 XEZ      NAK    CAO    CAQ     108.000    3.000
 XEZ      NAK    CAO    CAB     108.000    3.000
 XEZ      CAQ    CAO    CAB     108.000    3.000
 XEZ      CAO    CAQ    NAS     108.000    3.000
 XEZ      CAO    CAQ    CAD     108.000    3.000
 XEZ      NAS    CAQ    CAD     108.000    3.000
 XEZ      CAQ    NAS    CAG     132.000    3.000
 XEZ      CAQ    NAS    CAR     108.000    3.000
 XEZ      CAG    NAS    CAR     120.000    3.000
 XEZ      NAS    CAG    HAG     120.000    3.000
 XEZ      NAS    CAG    CAP     120.000    3.000
 XEZ      HAG    CAG    CAP     120.000    3.000
 XEZ      CAQ    CAD    HAD     126.000    3.000
 XEZ      CAQ    CAD    NAJ     108.000    3.000
 XEZ      HAD    CAD    NAJ     126.000    3.000
 XEZ      CAD    NAJ    CAR     108.000    3.000
 XEZ      NAJ    CAR    CAE     132.000    3.000
 XEZ      NAJ    CAR    NAS     108.000    3.000
 XEZ      CAE    CAR    NAS     120.000    3.000
 XEZ      CAR    CAE    HAE     120.000    3.000
 XEZ      CAR    CAE    NAI     120.000    3.000
 XEZ      HAE    CAE    NAI     120.000    3.000
 XEZ      CAE    NAI    CAP     120.000    3.000
 XEZ      NAI    CAP    CAN     120.000    3.000
 XEZ      NAI    CAP    CAG     120.000    3.000
 XEZ      CAN    CAP    CAG     120.000    3.000
 XEZ      CAP    CAN    CAC     126.000    3.000
 XEZ      CAP    CAN    CAF     126.000    3.000
 XEZ      CAC    CAN    CAF     108.000    3.000
 XEZ      CAN    CAC    HAC     126.000    3.000
 XEZ      CAN    CAC    NAH     108.000    3.000
 XEZ      HAC    CAC    NAH     126.000    3.000
 XEZ      CAN    CAF    HAF     126.000    3.000
 XEZ      CAN    CAF    NAM     108.000    3.000
 XEZ      HAF    CAF    NAM     126.000    3.000
 XEZ      CAF    NAM    HAM     126.000    3.000
 XEZ      CAF    NAM    NAH     108.000    3.000
 XEZ      HAM    NAM    NAH     108.000    3.000
 XEZ      NAM    NAH    CAC     108.000    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
 XEZ      CONST_1  HAA    CAA    CAB    CAO      180.000    0.000   0
 XEZ      CONST_2  HAA    CAA    NAL    NAK      180.000    0.000   0
 XEZ      CONST_3  CAA    NAL    NAK    CAO        0.000    0.000   0
 XEZ      CONST_4  NAL    NAK    CAO    CAQ      180.000    0.000   0
 XEZ      CONST_5  NAK    CAO    CAB    CAA        0.000    0.000   0
 XEZ      CONST_6  NAK    CAO    CAQ    CAD        0.000    0.000   0
 XEZ      CONST_7  CAO    CAQ    NAS    CAG        0.000    0.000   0
 XEZ      CONST_8  CAQ    NAS    CAR    NAJ        0.000    0.000   0
 XEZ      CONST_9  CAQ    NAS    CAG    CAP      180.000    0.000   0
 XEZ      CONST_10 CAO    CAQ    CAD    NAJ      180.000    0.000   0
 XEZ      CONST_11 CAQ    CAD    NAJ    CAR        0.000    0.000   0
 XEZ      CONST_12 CAD    NAJ    CAR    CAE      180.000    0.000   0
 XEZ      CONST_13 NAJ    CAR    CAE    NAI      180.000    0.000   0
 XEZ      CONST_14 CAR    CAE    NAI    CAP        0.000    0.000   0
 XEZ      CONST_15 CAE    NAI    CAP    CAN      180.000    0.000   0
 XEZ      CONST_16 NAI    CAP    CAG    NAS        0.000    0.000   0
 XEZ      var_1    NAI    CAP    CAN    CAF       -0.298   20.000   1
 XEZ      CONST_17 CAP    CAN    CAC    NAH      180.000    0.000   0
 XEZ      CONST_18 CAN    CAC    NAH    NAM        0.000    0.000   0
 XEZ      CONST_19 CAP    CAN    CAF    NAM      180.000    0.000   0
 XEZ      CONST_20 CAN    CAF    NAM    NAH        0.000    0.000   0
 XEZ      CONST_21 CAF    NAM    NAH    CAC        0.000    0.000   0
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
 XEZ      plan-1    CAC       0.020
 XEZ      plan-1    NAH       0.020
 XEZ      plan-1    CAN       0.020
 XEZ      plan-1    HAC       0.020
 XEZ      plan-1    NAM       0.020
 XEZ      plan-1    CAF       0.020
 XEZ      plan-1    HAM       0.020
 XEZ      plan-1    HAF       0.020
 XEZ      plan-1    CAP       0.020
 XEZ      plan-2    CAP       0.020
 XEZ      plan-2    CAN       0.020
 XEZ      plan-2    CAG       0.020
 XEZ      plan-2    NAI       0.020
 XEZ      plan-2    CAE       0.020
 XEZ      plan-2    NAS       0.020
 XEZ      plan-2    HAG       0.020
 XEZ      plan-2    CAR       0.020
 XEZ      plan-2    CAQ       0.020
 XEZ      plan-2    NAJ       0.020
 XEZ      plan-2    CAD       0.020
 XEZ      plan-2    HAE       0.020
 XEZ      plan-2    HAD       0.020
 XEZ      plan-2    CAO       0.020
 XEZ      plan-3    CAO       0.020
 XEZ      plan-3    CAQ       0.020
 XEZ      plan-3    CAB       0.020
 XEZ      plan-3    NAK       0.020
 XEZ      plan-3    CAA       0.020
 XEZ      plan-3    NAL       0.020
 XEZ      plan-3    HAB       0.020
 XEZ      plan-3    HAA       0.020
 XEZ      plan-3    HAK       0.020
# ------------------------------------------------------
