# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 08:09:07 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QWZ  QWZ  "1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one"
  ligand  70  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QWZ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QWZ  O1   O  O2    0  -0.494  38.3813  25.3737  31.5395
 QWZ  C2   C  CR16  0  -0.369  40.4607  25.9167  27.2172
 QWZ  C3   C  CR16  0  -0.298  40.6023  25.3734  28.4912
 QWZ  C4   C  CR6   0   0.103  39.7409  24.4008  28.9752
 QWZ  C5   C  CH2   0  -0.519  39.8953  23.8374  30.3627
 QWZ  C6   C  CH2   0  -0.194  38.6737  24.0054  31.2543
 QWZ  C9   C  CR6   0   0.047  37.1527  27.7643  29.0565
 QWZ  C11  C  CR16  0  -0.363  35.3192  26.3775  29.8134
 QWZ  C13  C  CH3   0  -0.437  34.4004  24.3518  31.5389
 QWZ  C14  C  CR5   0   0.376  37.7013  28.8561  28.2553
 QWZ  C15  C  CH1   0  -0.073  40.5015  30.8876  27.5936
 QWZ  C16  C  CH2   0  -0.451  40.8318  31.4100  29.0001
 QWZ  C17  C  CH2   0  -0.443  41.6243  30.4860  29.9263
 QWZ  C18  C  CH2   0  -0.426  43.1349  30.5525  29.7117
 QWZ  C19  C  CH2   0  -0.426  43.6487  29.9175  28.4252
 QWZ  C20  C  CH2   0  -0.438  42.9916  30.4049  27.1362
 QWZ  C22  C  CR5   0   0.635  38.1537  30.5692  26.7530
 QWZ  C27  C  CR16  0  -0.326  38.5538  24.4993  26.8643
 QWZ  N    N  N     0  -0.259  38.9136  29.2378  28.4246
 QWZ  C    C  CH3   0  -0.445  40.0452  26.9446  24.6321
 QWZ  C1   C  CR6   0   0.365  39.4264  25.4844  26.3949
 QWZ  C10  C  CR16  0  -0.341  35.8139  27.3935  29.0054
 QWZ  C12  C  CR6   0   0.319  36.1572  25.6953  30.6863
 QWZ  C21  C  CH2   0  -0.447  41.5408  29.9496  26.9808
 QWZ  C23  C  CR5   0  -0.438  37.0144  29.6442  27.1669
 QWZ  C26  C  CR16  0  -0.280  38.7179  23.9684  28.1289
 QWZ  C7   C  CR6   0   0.324  37.5291  26.0204  30.7025
 QWZ  C8   C  CR16  0  -0.355  37.9968  27.0486  29.9160
 QWZ  N1   N  NR5   0  -0.363  39.1936  30.2565  27.5591
 QWZ  O3   O  O     0  -0.465  38.1315  31.4239  25.8884
 QWZ  H1   H  HCR6  0   0.276  41.1647  26.6707  26.8922
 QWZ  H2   H  HCR6  0   0.248  41.4071  25.7372  29.1197
 QWZ  H3   H  HCH2  0   0.248  40.0935  22.7617  30.3094
 QWZ  H4   H  HCH2  0   0.248  40.7660  24.2823  30.8499
 QWZ  H5   H  HCH2  0   0.228  37.8119  23.5000  30.8130
 QWZ  H6   H  HCH2  0   0.240  38.8652  23.5301  32.2177
 QWZ  H7   H  HCR6  0   0.284  34.2648  26.1433  29.7591
 QWZ  H8   H  HCH3  0   0.261  34.3045  23.5679  32.2858
 QWZ  H9   H  HCH3  0   0.231  33.7411  25.1800  31.8103
 QWZ  H10  H  HCH3  0   0.231  34.0904  23.9555  30.5688
 QWZ  H11  H  HCH1  0   0.257  40.4042  31.7562  26.9398
 QWZ  H12  H  HCH2  0   0.234  41.3952  32.3405  28.8875
 QWZ  H13  H  HCH2  0   0.243  39.8929  31.7008  29.4767
 QWZ  H14  H  HCH2  0   0.224  41.2711  29.4548  29.8425
 QWZ  H15  H  HCH2  0   0.229  41.4176  30.7894  30.9556
 QWZ  H16  H  HCH2  0   0.222  43.6351  30.0679  30.5548
 QWZ  H17  H  HCH2  0   0.208  43.4433  31.6035  29.7436
 QWZ  H18  H  HCH2  0   0.208  43.5203  28.8309  28.4834
 QWZ  H19  H  HCH2  0   0.223  44.7269  30.0893  28.3625
 QWZ  H20  H  HCH2  0   0.233  43.5657  30.0110  26.2944
 QWZ  H21  H  HCH2  0   0.219  43.0620  31.4953  27.0580
 QWZ  H22  H  HCH3  0   0.247  36.1499  31.1161  28.5284
 QWZ  H23  H  HCH3  0   0.250  35.5484  31.1947  26.8683
 QWZ  H24  H  HCH3  0   0.250  34.9923  29.9210  27.9456
 QWZ  H25  H  HCH3  0   0.249  35.7588  28.1342  26.2280
 QWZ  H26  H  HCH3  0   0.248  36.2901  29.4175  25.1465
 QWZ  H27  H  HCH3  0   0.255  37.4172  28.1459  25.6321
 QWZ  H28  H  HCR6  0   0.256  37.7501  24.1517  26.2266
 QWZ  H29  H  HCH3  0   0.257  39.6918  27.1656  23.6277
 QWZ  H30  H  HCH3  0   0.228  40.0074  27.8624  25.2257
 QWZ  H31  H  HCH3  0   0.231  41.0840  26.6079  24.5728
 QWZ  H32  H  HCR6  0   0.249  35.1184  27.8941  28.3484
 QWZ  H33  H  HCH2  0   0.241  41.2973  29.8414  25.9207
 QWZ  H34  H  HCH2  0   0.231  41.4318  28.9522  27.4175
 QWZ  H35  H  HCR6  0   0.248  38.0265  23.2039  28.4644
 QWZ  H36  H  HCR6  0   0.259  39.0497  27.2909  29.9633
 QWZ  O2   O  O2    0  -0.458  35.7601  24.7396  31.5388
 QWZ  C24  C  CH3   0  -0.638  35.8577  30.5181  27.6649
 QWZ  C25  C  CH3   0  -0.646  36.5991  28.7793  25.9746
 QWZ  O    O  O2    0  -0.474  39.1915  25.9465  25.1494

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
_chem_comp_bond.value_dist_neutron
 QWZ  C20  C21  single    1.529  0.020  1.529
 QWZ  C20  C19  single    1.527  0.020  1.527
 QWZ  C    O    single    1.412  0.020  1.412
 QWZ  C21  C15  single    1.528  0.020  1.528
 QWZ  O    C1   single    1.349  0.020  1.349
 QWZ  O3   C22  double    1.216  0.020  1.216
 QWZ  C19  C18  single    1.524  0.020  1.524
 QWZ  C15  N1   single    1.453  0.020  1.453
 QWZ  C15  C16  single    1.536  0.020  1.536
 QWZ  C25  C23  single    1.530  0.020  1.530
 QWZ  C1   C27  aromatic  1.397  0.020  1.397
 QWZ  C1   C2   aromatic  1.390  0.020  1.390
 QWZ  C22  N1   single    1.352  0.020  1.352
 QWZ  C22  C23  single    1.525  0.020  1.525
 QWZ  C27  C26  aromatic  1.381  0.020  1.381
 QWZ  C2   C3   aromatic  1.392  0.020  1.392
 QWZ  N1   N    single    1.366  0.020  1.366
 QWZ  C18  C17  single    1.527  0.020  1.527
 QWZ  C26  C4   aromatic  1.396  0.020  1.396
 QWZ  C23  C14  single    1.509  0.020  1.509
 QWZ  C23  C24  single    1.533  0.020  1.533
 QWZ  C3   C4   aromatic  1.386  0.020  1.386
 QWZ  C16  C17  single    1.530  0.020  1.530
 QWZ  N    C14  double    1.282  0.020  1.282
 QWZ  C4   C5   single    1.505  0.020  1.505
 QWZ  C14  C9   single    1.461  0.020  1.461
 QWZ  C6   C5   single    1.522  0.020  1.522
 QWZ  C6   O1   single    1.428  0.020  1.428
 QWZ  C9   C8   aromatic  1.401  0.020  1.401
 QWZ  C9   C10  aromatic  1.390  0.020  1.390
 QWZ  C8   C7   aromatic  1.376  0.020  1.376
 QWZ  C10  C11  aromatic  1.389  0.020  1.389
 QWZ  C7   O1   single    1.358  0.020  1.358
 QWZ  C7   C12  aromatic  1.410  0.020  1.410
 QWZ  C11  C12  aromatic  1.389  0.020  1.389
 QWZ  C12  O2   single    1.341  0.020  1.341
 QWZ  O2   C13  single    1.414  0.020  1.414
 QWZ  C2   H1   single    0.930  0.020  1.080
 QWZ  C3   H2   single    0.930  0.020  1.080
 QWZ  C5   H3   single    0.970  0.020  1.090
 QWZ  C5   H4   single    0.970  0.020  1.090
 QWZ  C6   H5   single    0.970  0.020  1.090
 QWZ  C6   H6   single    0.970  0.020  1.090
 QWZ  C11  H7   single    0.930  0.020  1.080
 QWZ  C13  H8   single    0.970  0.020  1.090
 QWZ  C13  H9   single    0.970  0.020  1.090
 QWZ  C13  H10  single    0.970  0.020  1.090
 QWZ  C15  H11  single    0.970  0.020  1.090
 QWZ  C16  H12  single    0.970  0.020  1.090
 QWZ  C16  H13  single    0.970  0.020  1.090
 QWZ  C17  H14  single    0.970  0.020  1.090
 QWZ  C17  H15  single    0.970  0.020  1.090
 QWZ  C18  H16  single    0.970  0.020  1.090
 QWZ  C18  H17  single    0.970  0.020  1.090
 QWZ  C19  H18  single    0.970  0.020  1.090
 QWZ  C19  H19  single    0.970  0.020  1.090
 QWZ  C20  H20  single    0.970  0.020  1.090
 QWZ  C20  H21  single    0.970  0.020  1.090
 QWZ  C24  H22  single    0.970  0.020  1.090
 QWZ  C24  H23  single    0.970  0.020  1.090
 QWZ  C24  H24  single    0.970  0.020  1.090
 QWZ  C25  H25  single    0.970  0.020  1.090
 QWZ  C25  H26  single    0.970  0.020  1.090
 QWZ  C25  H27  single    0.970  0.020  1.090
 QWZ  C27  H28  single    0.930  0.020  1.080
 QWZ  C    H29  single    0.970  0.020  1.090
 QWZ  C    H30  single    0.970  0.020  1.090
 QWZ  C    H31  single    0.970  0.020  1.090
 QWZ  C10  H32  single    0.930  0.020  1.080
 QWZ  C21  H33  single    0.970  0.020  1.090
 QWZ  C21  H34  single    0.970  0.020  1.090
 QWZ  C26  H35  single    0.930  0.020  1.080
 QWZ  C8   H36  single    0.930  0.020  1.080

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
 QWZ  C7   O1   C6   117.49  3.000
 QWZ  H1   C2   C1   121.55  3.000
 QWZ  H1   C2   C3   118.74  3.000
 QWZ  C1   C2   C3   119.71  3.000
 QWZ  H2   C3   C4   119.62  3.000
 QWZ  H2   C3   C2   118.36  3.000
 QWZ  C4   C3   C2   122.01  3.000
 QWZ  C26  C4   C5   121.19  3.000
 QWZ  C5   C4   C3   121.37  3.000
 QWZ  C26  C4   C3   117.44  3.000
 QWZ  H4   C5   H3   106.11  3.000
 QWZ  H4   C5   C6   109.48  3.000
 QWZ  H3   C5   C6   106.39  3.000
 QWZ  H4   C5   C4   109.90  3.000
 QWZ  H3   C5   C4   109.96  3.000
 QWZ  C6   C5   C4   114.60  3.000
 QWZ  H6   C6   H5   107.08  3.000
 QWZ  H6   C6   C5   109.17  3.000
 QWZ  H5   C6   C5   110.23  3.000
 QWZ  H6   C6   O1   106.07  3.000
 QWZ  H5   C6   O1   111.25  3.000
 QWZ  C5   C6   O1   112.78  3.000
 QWZ  C8   C9   C10  117.81  3.000
 QWZ  C10  C9   C14  122.73  3.000
 QWZ  C8   C9   C14  119.46  3.000
 QWZ  H7   C11  C12  120.89  3.000
 QWZ  H7   C11  C10  118.45  3.000
 QWZ  C12  C11  C10  120.66  3.000
 QWZ  H10  C13  H9   108.91  3.000
 QWZ  H10  C13  H8   108.87  3.000
 QWZ  H9   C13  H8   108.83  3.000
 QWZ  H10  C13  O2   111.85  3.000
 QWZ  H9   C13  O2   111.85  3.000
 QWZ  H8   C13  O2   106.43  3.000
 QWZ  C23  C14  N    111.73  3.000
 QWZ  N    C14  C9   120.33  3.000
 QWZ  C23  C14  C9   127.94  3.000
 QWZ  H11  C15  N1   104.55  3.000
 QWZ  H11  C15  C21  107.99  3.000
 QWZ  N1   C15  C21  109.64  3.000
 QWZ  H11  C15  C16  107.27  3.000
 QWZ  N1   C15  C16  111.29  3.000
 QWZ  C21  C15  C16  115.44  3.000
 QWZ  H13  C16  H12  105.14  3.000
 QWZ  H13  C16  C17  109.99  3.000
 QWZ  H12  C16  C17  108.02  3.000
 QWZ  H13  C16  C15  107.77  3.000
 QWZ  H12  C16  C15  107.81  3.000
 QWZ  C17  C16  C15  117.41  3.000
 QWZ  H15  C17  H14  105.84  3.000
 QWZ  H15  C17  C18  107.90  3.000
 QWZ  H14  C17  C18  110.48  3.000
 QWZ  H15  C17  C16  107.74  3.000
 QWZ  H14  C17  C16  110.86  3.000
 QWZ  C18  C17  C16  113.65  3.000
 QWZ  H17  C18  H16  105.89  3.000
 QWZ  H17  C18  C19  109.23  3.000
 QWZ  H16  C18  C19  108.18  3.000
 QWZ  H17  C18  C17  108.42  3.000
 QWZ  H16  C18  C17  108.95  3.000
 QWZ  C19  C18  C17  115.72  3.000
 QWZ  H19  C19  H18  105.92  3.000
 QWZ  H19  C19  C20  109.01  3.000
 QWZ  H18  C19  C20  108.11  3.000
 QWZ  H19  C19  C18  108.38  3.000
 QWZ  H18  C19  C18  109.20  3.000
 QWZ  C20  C19  C18  115.77  3.000
 QWZ  H21  C20  H20  105.67  3.000
 QWZ  H21  C20  C21  110.50  3.000
 QWZ  H20  C20  C21  108.25  3.000
 QWZ  H21  C20  C19  110.51  3.000
 QWZ  H20  C20  C19  108.02  3.000
 QWZ  C21  C20  C19  113.53  3.000
 QWZ  O3   C22  N1   126.90  3.000
 QWZ  N1   C22  C23  105.81  3.000
 QWZ  O3   C22  C23  127.29  3.000
 QWZ  H28  C27  C26  120.25  3.000
 QWZ  H28  C27  C1   119.46  3.000
 QWZ  C26  C27  C1   120.28  3.000
 QWZ  N1   N    C14  109.40  3.000
 QWZ  H31  C    H30  108.69  3.000
 QWZ  H31  C    H29  108.74  3.000
 QWZ  H30  C    H29  108.64  3.000
 QWZ  H31  C    O    112.12  3.000
 QWZ  H30  C    O    111.94  3.000
 QWZ  H29  C    O    106.60  3.000
 QWZ  O    C1   C27  116.29  3.000
 QWZ  C27  C1   C2   119.02  3.000
 QWZ  O    C1   C2   124.69  3.000
 QWZ  H32  C10  C11  117.62  3.000
 QWZ  H32  C10  C9   121.27  3.000
 QWZ  C11  C10  C9   121.11  3.000
 QWZ  O2   C12  C7   116.44  3.000
 QWZ  O2   C12  C11  124.82  3.000
 QWZ  C7   C12  C11  118.74  3.000
 QWZ  H34  C21  H33  105.95  3.000
 QWZ  H34  C21  C20  108.99  3.000
 QWZ  H33  C21  C20  109.85  3.000
 QWZ  H34  C21  C15  109.37  3.000
 QWZ  H33  C21  C15  107.35  3.000
 QWZ  C20  C21  C15  114.95  3.000
 QWZ  C25  C23  C24  111.75  3.000
 QWZ  C24  C23  C22  107.83  3.000
 QWZ  C25  C23  C22  109.52  3.000
 QWZ  C24  C23  C14  114.01  3.000
 QWZ  C22  C23  C14   99.93  3.000
 QWZ  C25  C23  C14  112.97  3.000
 QWZ  H35  C26  C27  118.59  3.000
 QWZ  H35  C26  C4   119.87  3.000
 QWZ  C27  C26  C4   121.53  3.000
 QWZ  C8   C7   C12  119.76  3.000
 QWZ  C12  C7   O1   120.51  3.000
 QWZ  C8   C7   O1   119.64  3.000
 QWZ  H36  C8   C7   118.25  3.000
 QWZ  H36  C8   C9   119.92  3.000
 QWZ  C7   C8   C9   121.82  3.000
 QWZ  N    N1   C22  113.11  3.000
 QWZ  N    N1   C15  119.57  3.000
 QWZ  C22  N1   C15  127.31  3.000
 QWZ  C12  O2   C13  118.71  3.000
 QWZ  H24  C24  H23  107.67  3.000
 QWZ  H24  C24  H22  108.05  3.000
 QWZ  H23  C24  H22  108.32  3.000
 QWZ  H24  C24  C23  111.78  3.000
 QWZ  H23  C24  C23  109.31  3.000
 QWZ  H22  C24  C23  111.58  3.000
 QWZ  H27  C25  H26  108.31  3.000
 QWZ  H27  C25  H25  107.94  3.000
 QWZ  H26  C25  H25  107.74  3.000
 QWZ  H27  C25  C23  111.69  3.000
 QWZ  H26  C25  C23  109.75  3.000
 QWZ  H25  C25  C23  111.28  3.000
 QWZ  C1   O    C    118.37  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
 QWZ  CONST_01  C26  C27  C1   C2      0.00   0.0  0
 QWZ  CONST_02  C26  C4   C3   C2      0.00   0.0  0
 QWZ  CONST_03  C27  C1   C2   C3      0.00   0.0  0
 QWZ  CONST_04  C27  C26  C4   C3      0.00   0.0  0
 QWZ  CONST_05  C1   C27  C26  C4      0.00   0.0  0
 QWZ  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 QWZ  CONST_07  C12  C7   C8   C9      0.00   0.0  0
 QWZ  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 QWZ  CONST_09  C8   C9   C10  C11     0.00   0.0  0
 QWZ  CONST_10  C8   C7   C12  C11     0.00   0.0  0
 QWZ  CONST_11  C7   C8   C9   C10     0.00   0.0  0
 QWZ  CONST_12  C7   C12  C11  C10     0.00   0.0  0
 QWZ  CONST_13  C14  C9   C10  C11   180.00   0.0  0
 QWZ  CONST_14  C7   C8   C9   C14   180.00   0.0  0
 QWZ  CONST_15  C23  C22  N1   C15   180.00   0.0  0
 QWZ  CONST_16  C23  C22  N1   N       0.00   0.0  0
 QWZ  CONST_17  C9   C8   C7   O1    180.00   0.0  0
 QWZ  CONST_18  C11  C12  C7   O1    180.00   0.0  0
 QWZ  CONST_19  C5   C4   C3   C2    180.00   0.0  0
 QWZ  CONST_20  O    C1   C2   C3    180.00   0.0  0
 QWZ  CONST_21  C27  C26  C4   C5    180.00   0.0  0
 QWZ  CONST_22  C26  C27  C1   O     180.00   0.0  0
 QWZ  CONST_23  O2   C12  C11  C10   180.00   0.0  0
 QWZ  CONST_24  O2   C12  C7   C8    180.00   0.0  0
 QWZ  CONST_25  O3   C22  N1   C15     0.00   0.0  0
 QWZ  CONST_26  O3   C22  N1   N     180.00   0.0  0
 QWZ  CONST_27  H28  C27  C1   C2    180.00   0.0  0
 QWZ  CONST_28  H35  C26  C4   C3    180.00   0.0  0
 QWZ  CONST_29  H28  C27  C26  C4    180.00   0.0  0
 QWZ  CONST_30  H1   C2   C3   C4    180.00   0.0  0
 QWZ  CONST_31  H7   C11  C10  C9    180.00   0.0  0
 QWZ  CONST_32  H36  C8   C9   C14     0.00   0.0  0
 QWZ  CONST_33  H32  C10  C9   C14     0.00   0.0  0
 QWZ  CONST_34  H1   C2   C1   C27   180.00   0.0  0
 QWZ  CONST_35  H35  C26  C27  C1    180.00   0.0  0
 QWZ  CONST_36  H2   C3   C2   C1    180.00   0.0  0
 QWZ  CONST_37  H36  C8   C9   C10   180.00   0.0  0
 QWZ  CONST_38  H36  C8   C7   C12   180.00   0.0  0
 QWZ  CONST_39  H32  C10  C11  C12   180.00   0.0  0
 QWZ  CONST_40  H2   C3   C4   C26   180.00   0.0  0
 QWZ  CONST_41  H7   C11  C12  C7    180.00   0.0  0
 QWZ  CONST_42  H32  C10  C9   C8    180.00   0.0  0
 QWZ  Var_01    C22  C23  C14  C9   -178.63  30.0  1
 QWZ  Var_02    N1   N    C14  C9    179.51  30.0  1
 QWZ  Var_03    N1   C22  C23  C14    -1.00  30.0  1
 QWZ  Var_04    C15  N1   N    C14   177.98  30.0  1
 QWZ  Var_05    C22  N1   N    C14    -1.21  30.0  1
 QWZ  Var_06    N    C14  C23  C22     0.34  30.0  1
 QWZ  Var_07    C8   C9   C14  N      -6.34  30.0  2
 QWZ  Var_08    C10  C9   C14  N     173.77  30.0  2
 QWZ  Var_09    C23  C14  C9   C10    -7.34  30.0  3
 QWZ  Var_10    N1   N    C14  C23     0.45  30.0  1
 QWZ  Var_11    C8   C9   C14  C23   172.55  30.0  2
 QWZ  Var_12    C25  C23  C14  C9    -62.35  30.0  1
 QWZ  Var_13    C24  C23  C14  C9     66.65  30.0  1
 QWZ  Var_14    O3   C22  C23  C14   179.80  30.0  1
 QWZ  Var_15    N1   C22  C23  C24   118.36  30.0  1
 QWZ  Var_16    N    C14  C23  C24  -114.38  30.0  1
 QWZ  Var_17    N1   C22  C23  C25  -119.84  30.0  1
 QWZ  Var_18    N    C14  C23  C25   116.62  30.0  1
 QWZ  Var_19    C    O    C1   C2     -0.28  30.0  3
 QWZ  Var_20    C6   C5   C4   C3    121.81  30.0  2
 QWZ  Var_21    C26  C4   C5   C6    -57.80  30.0  3
 QWZ  Var_22    C8   C7   O1   C6   -113.20  30.0  3
 QWZ  Var_23    C12  C7   O1   C6     70.24  30.0  3
 QWZ  Var_24    C13  O2   C12  C11     2.05  30.0  2
 QWZ  Var_25    C7   C12  O2   C13  -178.42  30.0  1
 QWZ  Var_26    O3   C22  C23  C24   -60.85  30.0  1
 QWZ  Var_27    O3   C22  C23  C25    60.95  30.0  1
 QWZ  Var_28    C    O    C1   C27   179.88  30.0  3
 QWZ  Var_29    H3   C5   C4   C3   -118.42  30.0  2
 QWZ  Var_30    H4   C5   C4   C3     -1.97  30.0  2
 QWZ  Var_31    H25  C25  C23  C14    71.83  30.0  3
 QWZ  Var_32    H26  C25  C23  C14  -169.01  30.0  3
 QWZ  Var_33    H27  C25  C23  C14   -48.87  30.0  3
 QWZ  Var_34    H22  C24  C23  C14    49.08  30.0  3
 QWZ  Var_35    H23  C24  C23  C14   168.86  30.0  3
 QWZ  Var_36    H24  C24  C23  C14   -72.04  30.0  3
 QWZ  Var_37    H25  C25  C23  C22  -177.74  30.0  3
 QWZ  Var_38    H26  C25  C23  C22   -58.58  30.0  3
 QWZ  Var_39    H27  C25  C23  C22    61.56  30.0  3
 QWZ  Var_40    H22  C24  C23  C22   -60.89  30.0  3
 QWZ  Var_41    H23  C24  C23  C22    58.89  30.0  3
 QWZ  Var_42    H24  C24  C23  C22   177.99  30.0  3
 QWZ  Var_43    H3   C5   C4   C26    61.97  30.0  2
 QWZ  Var_44    H4   C5   C4   C26   178.43  30.0  2
 QWZ  Var_45    C4   C5   C6   O1    -64.82  30.0  3
 QWZ  Var_46    C7   O1   C6   C5     91.15  30.0  3
 QWZ  Var_47    H5   C6   C5   C4     60.19  30.0  2
 QWZ  Var_48    H6   C6   C5   C4    177.54  30.0  2
 QWZ  Var_49    H25  C25  C23  C24   -58.32  30.0  3
 QWZ  Var_50    H26  C25  C23  C24    60.84  30.0  3
 QWZ  Var_51    H27  C25  C23  C24  -179.03  30.0  3
 QWZ  Var_52    H22  C24  C23  C25   178.69  30.0  3
 QWZ  Var_53    H23  C24  C23  C25   -61.52  30.0  3
 QWZ  Var_54    H24  C24  C23  C25    57.58  30.0  3
 QWZ  Var_55    H29  C    O    C1    179.51  30.0  3
 QWZ  Var_56    H30  C    O    C1    -61.84  30.0  3
 QWZ  Var_57    H31  C    O    C1     60.63  30.0  3
 QWZ  Var_58    H8   C13  O2   C12   179.29  30.0  3
 QWZ  Var_59    H9   C13  O2   C12   -61.98  30.0  3
 QWZ  Var_60    H10  C13  O2   C12    60.51  30.0  3
 QWZ  Var_61    H5   C6   O1   C7    -33.29  30.0  2
 QWZ  Var_62    H6   C6   O1   C7   -149.40  30.0  2
 QWZ  Var_63    H3   C5   C6   O1    173.44  30.0  3
 QWZ  Var_64    H4   C5   C6   O1     59.18  30.0  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
 QWZ  chir_01  C15  C21  N1  C16  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
 QWZ  plan-1  O1   0.020
 QWZ  plan-1  C9   0.020
 QWZ  plan-1  C11  0.020
 QWZ  plan-1  C14  0.020
 QWZ  plan-1  C10  0.020
 QWZ  plan-1  C12  0.020
 QWZ  plan-1  C7   0.020
 QWZ  plan-1  C8   0.020
 QWZ  plan-1  H7   0.020
 QWZ  plan-1  H32  0.020
 QWZ  plan-1  H36  0.020
 QWZ  plan-1  O2   0.020
 QWZ  plan-2  C2   0.020
 QWZ  plan-2  C3   0.020
 QWZ  plan-2  C4   0.020
 QWZ  plan-2  C5   0.020
 QWZ  plan-2  C27  0.020
 QWZ  plan-2  C1   0.020
 QWZ  plan-2  C26  0.020
 QWZ  plan-2  H1   0.020
 QWZ  plan-2  H2   0.020
 QWZ  plan-2  H28  0.020
 QWZ  plan-2  H35  0.020
 QWZ  plan-2  O    0.020
 QWZ  plan-3  C15  0.020
 QWZ  plan-3  C22  0.020
 QWZ  plan-3  N    0.020
 QWZ  plan-3  C23  0.020
 QWZ  plan-3  N1   0.020
 QWZ  plan-3  O3   0.020

