# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:27:09 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
#
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
 OSZ  OSZ  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  83  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OSZ
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
 OSZ  C10  C  CH2   0  -0.311  52.0522  67.9345  23.0928
 OSZ  C13  C  CH2   0  -0.415  53.5261  62.8405  21.3635
 OSZ  C15  C  CH1   0  -0.229  51.3434  62.3170  20.0634
 OSZ  C17  C  CH2   0  -0.427  49.1306  61.6099  21.0731
 OSZ  C20  C  CH2   0  -0.411  50.8466  61.8321  18.7008
 OSZ  C21  C  CR6   0  -0.036  54.4117  65.8879  18.0692
 OSZ  C22  C  CR16  0  -0.256  53.9230  66.8129  17.1508
 OSZ  C24  C  CR16  0  -0.288  55.6924  65.3713  17.8766
 OSZ  C26  C  CR6   0   0.087  55.9801  66.7246  15.8947
 OSZ  O01  O  O     0  -0.482  52.3038  65.6016  19.1092
 OSZ  C02  C  C     0   0.552  53.5174  65.4695  19.1906
 OSZ  N03  N  NH1   0  -0.652  54.1286  64.9695  20.2829
 OSZ  C04  C  CH1   0  -0.264  53.4355  64.3659  21.4050
 OSZ  C05  C  C     0   0.593  54.0408  64.9235  22.7032
 OSZ  N06  N  NT    0  -0.460  53.7885  66.2109  23.0155
 OSZ  C07  C  CH2   0  -0.314  54.4449  66.8255  24.1622
 OSZ  C08  C  CH2   0  -0.320  53.4370  67.5954  25.0068
 OSZ  N09  N  NH1   0  -0.579  52.6619  68.5607  24.2498
 OSZ  C11  C  CH2   0  -0.321  53.0267  67.1553  22.2134
 OSZ  O12  O  O     0  -0.495  54.7434  64.2068  23.4041
 OSZ  C16  C  CH2   0  -0.420  50.6508  61.5380  21.1820
 OSZ  C18  C  CH2   0  -0.429  48.6480  61.1295  19.7086
 OSZ  C19  C  CH2   0  -0.431  49.3279  61.9018  18.5830
 OSZ  C23  C  CR16  0  -0.278  54.6993  67.2308  16.0817
 OSZ  C25  C  CR16  0  -0.276  56.4628  65.7872  16.8042
 OSZ  C27  C  CH2   0  -0.332  56.8482  67.1225  14.7235
 OSZ  N28  N  NH1   0  -0.667  56.4000  68.2830  14.0034
 OSZ  C29  C  C     0   0.543  56.5561  69.5335  14.4896
 OSZ  C30  C  CR5   0  -0.333  56.0145  70.6189  13.6877
 OSZ  C31  C  CR5   0   0.615  56.0004  71.9626  14.0724
 OSZ  N32  N  NH2   0  -0.849  56.3707  72.5294  15.2365
 OSZ  N33  N  NR5   0  -0.461  55.4230  72.6371  13.0529
 OSZ  C34  C  CR6   0   0.325  55.1348  74.0174  12.9860
 OSZ  C35  C  CR16  0  -0.314  56.1465  74.9521  13.1704
 OSZ  C36  C  CR16  0  -0.252  55.8444  76.3061  13.1190
 OSZ  C37  C  CR16  0  -0.249  54.5467  76.7235  12.8593
 OSZ  C38  C  CR16  0  -0.254  53.5455  75.7820  12.6533
 OSZ  C39  C  CR16  0  -0.269  53.8330  74.4278  12.7235
 OSZ  N40  N  N     0  -0.290  55.0420  71.8167  12.0372
 OSZ  C41  C  CR15  0  -0.066  55.3974  70.6207  12.4154
 OSZ  O42  O  O     0  -0.509  57.1332  69.7390  15.5580
 OSZ  H1   H  HCH2  0   0.247  51.5639  68.6975  22.4845
 OSZ  H2   H  HCH2  0   0.227  51.2698  67.2517  23.4401
 OSZ  H3   H  HCH2  0   0.235  53.0774  62.4408  22.2750
 OSZ  H4   H  HCH2  0   0.235  54.5779  62.5471  21.3921
 OSZ  H5   H  HCH1  0   0.214  51.0490  63.3710  20.1513
 OSZ  H6   H  HCH2  0   0.207  48.8051  62.6444  21.2299
 OSZ  H7   H  HCH2  0   0.223  48.6698  61.0185  21.8685
 OSZ  H8   H  HCH2  0   0.201  51.1763  60.7972  18.5453
 OSZ  H9   H  HCH2  0   0.221  51.3140  62.4269  17.9103
 OSZ  H10  H  HCR6  0   0.259  52.9273  67.2172  17.2747
 OSZ  H11  H  HCR6  0   0.254  56.1054  64.6216  18.5400
 OSZ  H12  H  HNH1  0   0.407  55.1347  64.9160  20.2960
 OSZ  H13  H  HCH1  0   0.289  52.3887  64.6638  21.3398
 OSZ  H14  H  HCH2  0   0.263  54.9325  66.0579  24.7567
 OSZ  H15  H  HCH2  0   0.236  55.2231  67.5093  23.8020
 OSZ  H16  H  HCH2  0   0.227  52.7464  66.8862  25.4740
 OSZ  H17  H  HCH2  0   0.245  53.9646  68.1078  25.8129
 OSZ  H18  H  HNH1  0   0.344  53.2684  69.3135  23.9442
 OSZ  H20  H  HCH2  0   0.237  53.7189  67.8479  21.7199
 OSZ  H21  H  HCH2  0   0.265  52.4615  66.6532  21.4340
 OSZ  H22  H  HCH2  0   0.224  53.1444  61.1555  20.1099
 OSZ  H23  H  HCH2  0   0.219  53.2983  62.6494  19.2289
 OSZ  H24  H  HCH2  0   0.201  50.9664  60.4882  21.1307
 OSZ  H25  H  HCH2  0   0.225  50.9674  61.9071  22.1612
 OSZ  H26  H  HCH2  0   0.223  47.5617  61.2261  19.6337
 OSZ  H27  H  HCH2  0   0.206  48.8723  60.0621  19.6026
 OSZ  H28  H  HCH2  0   0.206  49.0117  62.9501  18.6231
 OSZ  H29  H  HCH2  0   0.223  49.0065  61.5185  17.6113
 OSZ  H30  H  HCR6  0   0.247  54.2932  67.9570  15.3894
 OSZ  H31  H  HCR6  0   0.258  57.4542  65.3706  16.6713
 OSZ  H32  H  HCH2  0   0.283  56.8847  66.2953  14.0129
 OSZ  H33  H  HCH2  0   0.263  57.8724  67.2721  15.0704
 OSZ  H34  H  HNH1  0   0.406  55.8617  68.1344  13.1668
 OSZ  H35  H  HNH2  0   0.407  56.9492  71.9645  15.8361
 OSZ  H36  H  HNH2  0   0.405  56.5137  73.5230  15.2937
 OSZ  H37  H  HCR6  0   0.287  57.1681  74.6311  13.3332
 OSZ  H38  H  HCR6  0   0.268  56.6310  77.0337  13.2669
 OSZ  H39  H  HCR6  0   0.265  54.3163  77.7796  12.8123
 OSZ  H40  H  HCR6  0   0.267  52.5332  76.1023  12.4460
 OSZ  H41  H  HCR6  0   0.273  53.0540  73.6914  12.5777
 OSZ  H42  H  HCR5  0   0.265  55.2149  69.7799  11.7615
 OSZ  C14  C  CH2   0  -0.430  52.8672  62.2153  20.1370

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
 OSZ  C36  C37  aromatic  1.388  0.020  1.388
 OSZ  C36  C35  aromatic  1.388  0.020  1.388
 OSZ  C37  C38  aromatic  1.390  0.020  1.390
 OSZ  C35  C34  aromatic  1.390  0.020  1.390
 OSZ  C38  C39  aromatic  1.386  0.020  1.386
 OSZ  N40  N33  aromatic  1.360  0.020  1.360
 OSZ  N40  C41  aromatic  1.304  0.020  1.304
 OSZ  C34  C39  aromatic  1.390  0.020  1.390
 OSZ  C34  N33  single    1.412  0.020  1.412
 OSZ  N33  C31  aromatic  1.352  0.020  1.352
 OSZ  C41  C30  aromatic  1.414  0.020  1.414
 OSZ  C31  C30  aromatic  1.398  0.020  1.398
 OSZ  C31  N32  single    1.347  0.020  1.347
 OSZ  C30  C29  single    1.454  0.020  1.454
 OSZ  N28  C29  single    1.351  0.020  1.351
 OSZ  N28  C27  single    1.437  0.020  1.437
 OSZ  C29  O42  double    1.231  0.020  1.231
 OSZ  C27  C26  single    1.511  0.020  1.511
 OSZ  C23  C26  aromatic  1.390  0.020  1.390
 OSZ  C23  C22  aromatic  1.386  0.020  1.386
 OSZ  C26  C25  aromatic  1.392  0.020  1.392
 OSZ  C22  C21  aromatic  1.392  0.020  1.392
 OSZ  C25  C24  aromatic  1.384  0.020  1.384
 OSZ  C19  C20  single    1.525  0.020  1.525
 OSZ  C19  C18  single    1.525  0.020  1.525
 OSZ  C20  C15  single    1.529  0.020  1.529
 OSZ  C21  C24  aromatic  1.394  0.020  1.394
 OSZ  C21  C02  single    1.494  0.020  1.494
 OSZ  C18  C17  single    1.525  0.020  1.525
 OSZ  O01  C02  double    1.224  0.020  1.224
 OSZ  C02  N03  single    1.348  0.020  1.348
 OSZ  C14  C15  single    1.529  0.020  1.529
 OSZ  C14  C13  single    1.526  0.020  1.526
 OSZ  C15  C16  single    1.529  0.020  1.529
 OSZ  C17  C16  single    1.526  0.020  1.526
 OSZ  N03  C04  single    1.450  0.020  1.450
 OSZ  C13  C04  single    1.529  0.020  1.529
 OSZ  C04  C05  single    1.537  0.020  1.537
 OSZ  C05  O12  double    1.224  0.020  1.224
 OSZ  C05  N06  single    1.349  0.020  1.349
 OSZ  C11  N06  single    1.455  0.020  1.455
 OSZ  C11  C10  single    1.527  0.020  1.527
 OSZ  N06  C07  single    1.457  0.020  1.457
 OSZ  C10  N09  single    1.450  0.020  1.450
 OSZ  C07  C08  single    1.524  0.020  1.524
 OSZ  N09  C08  single    1.451  0.020  1.451
 OSZ  C10  H1   single    0.970  0.020  1.090
 OSZ  C10  H2   single    0.970  0.020  1.090
 OSZ  C13  H3   single    0.970  0.020  1.090
 OSZ  C13  H4   single    0.970  0.020  1.090
 OSZ  C15  H5   single    0.970  0.020  1.090
 OSZ  C17  H6   single    0.970  0.020  1.090
 OSZ  C17  H7   single    0.970  0.020  1.090
 OSZ  C20  H8   single    0.970  0.020  1.090
 OSZ  C20  H9   single    0.970  0.020  1.090
 OSZ  C22  H10  single    0.930  0.020  1.080
 OSZ  C24  H11  single    0.930  0.020  1.080
 OSZ  N03  H12  single    0.860  0.020  1.020
 OSZ  C04  H13  single    0.970  0.020  1.090
 OSZ  C07  H14  single    0.970  0.020  1.090
 OSZ  C07  H15  single    0.970  0.020  1.090
 OSZ  C08  H16  single    0.970  0.020  1.090
 OSZ  C08  H17  single    0.970  0.020  1.090
 OSZ  N09  H18  single    0.890  0.020  1.040
 OSZ  C11  H20  single    0.970  0.020  1.090
 OSZ  C11  H21  single    0.970  0.020  1.090
 OSZ  C14  H22  single    0.970  0.020  1.090
 OSZ  C14  H23  single    0.970  0.020  1.090
 OSZ  C16  H24  single    0.970  0.020  1.090
 OSZ  C16  H25  single    0.970  0.020  1.090
 OSZ  C18  H26  single    0.970  0.020  1.090
 OSZ  C18  H27  single    0.970  0.020  1.090
 OSZ  C19  H28  single    0.970  0.020  1.090
 OSZ  C19  H29  single    0.970  0.020  1.090
 OSZ  C23  H30  single    0.930  0.020  1.080
 OSZ  C25  H31  single    0.930  0.020  1.080
 OSZ  C27  H32  single    0.970  0.020  1.090
 OSZ  C27  H33  single    0.970  0.020  1.090
 OSZ  N28  H34  single    0.860  0.020  1.020
 OSZ  N32  H35  single    0.890  0.020  1.040
 OSZ  N32  H36  single    0.890  0.020  1.040
 OSZ  C35  H37  single    0.930  0.020  1.080
 OSZ  C36  H38  single    0.930  0.020  1.080
 OSZ  C37  H39  single    0.930  0.020  1.080
 OSZ  C38  H40  single    0.930  0.020  1.080
 OSZ  C39  H41  single    0.930  0.020  1.080
 OSZ  C41  H42  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
 OSZ  H2   C10  H1   107.04  3.000
 OSZ  H2   C10  C11  108.69  3.000
 OSZ  H1   C10  C11  108.75  3.000
 OSZ  H2   C10  N09  108.46  3.000
 OSZ  H1   C10  N09  109.33  3.000
 OSZ  C11  C10  N09  114.31  3.000
 OSZ  H4   C13  H3   106.00  3.000
 OSZ  H4   C13  C14  109.07  3.000
 OSZ  H3   C13  C14  110.09  3.000
 OSZ  H4   C13  C04  108.93  3.000
 OSZ  H3   C13  C04  108.56  3.000
 OSZ  C14  C13  C04  113.89  3.000
 OSZ  H5   C15  C16  108.01  3.000
 OSZ  H5   C15  C14  109.10  3.000
 OSZ  C16  C15  C14  112.48  3.000
 OSZ  H5   C15  C20  106.78  3.000
 OSZ  C16  C15  C20  110.07  3.000
 OSZ  C14  C15  C20  110.21  3.000
 OSZ  H7   C17  H6   106.35  3.000
 OSZ  H7   C17  C18  110.32  3.000
 OSZ  H6   C17  C18  109.35  3.000
 OSZ  H7   C17  C16  110.03  3.000
 OSZ  H6   C17  C16  109.28  3.000
 OSZ  C18  C17  C16  111.37  3.000
 OSZ  H9   C20  H8   106.38  3.000
 OSZ  H9   C20  C19  110.17  3.000
 OSZ  H8   C20  C19  109.35  3.000
 OSZ  H9   C20  C15  109.43  3.000
 OSZ  H8   C20  C15  109.14  3.000
 OSZ  C19  C20  C15  112.20  3.000
 OSZ  C02  C21  C24  123.34  3.000
 OSZ  C02  C21  C22  118.11  3.000
 OSZ  C24  C21  C22  118.52  3.000
 OSZ  H10  C22  C23  119.43  3.000
 OSZ  H10  C22  C21  119.73  3.000
 OSZ  C23  C22  C21  120.84  3.000
 OSZ  H11  C24  C25  118.05  3.000
 OSZ  H11  C24  C21  121.48  3.000
 OSZ  C25  C24  C21  120.45  3.000
 OSZ  C27  C26  C25  118.97  3.000
 OSZ  C25  C26  C23  118.47  3.000
 OSZ  C27  C26  C23  122.53  3.000
 OSZ  N03  C02  O01  122.94  3.000
 OSZ  N03  C02  C21  116.15  3.000
 OSZ  O01  C02  C21  120.90  3.000
 OSZ  H12  N03  C04  116.42  3.000
 OSZ  H12  N03  C02  118.88  3.000
 OSZ  C04  N03  C02  124.38  3.000
 OSZ  H13  C04  C05  109.24  3.000
 OSZ  H13  C04  N03  107.39  3.000
 OSZ  C05  C04  N03  108.32  3.000
 OSZ  H13  C04  C13  109.14  3.000
 OSZ  C05  C04  C13  111.20  3.000
 OSZ  N03  C04  C13  111.46  3.000
 OSZ  O12  C05  N06  122.26  3.000
 OSZ  N06  C05  C04  117.92  3.000
 OSZ  O12  C05  C04  119.82  3.000
 OSZ  C11  N06  C07  113.33  3.000
 OSZ  C07  N06  C05  120.04  3.000
 OSZ  C11  N06  C05  126.17  3.000
 OSZ  H15  C07  H14  107.57  3.000
 OSZ  H15  C07  C08  109.66  3.000
 OSZ  H14  C07  C08  110.52  3.000
 OSZ  H15  C07  N06  108.91  3.000
 OSZ  H14  C07  N06  109.55  3.000
 OSZ  C08  C07  N06  110.57  3.000
 OSZ  H17  C08  H16  107.10  3.000
 OSZ  H17  C08  N09  109.34  3.000
 OSZ  H16  C08  N09  108.46  3.000
 OSZ  H17  C08  C07  109.08  3.000
 OSZ  H16  C08  C07  109.06  3.000
 OSZ  N09  C08  C07  113.59  3.000
 OSZ  H18  N09  C08  109.37  3.000
 OSZ  H18  N09  C10  109.38  3.000
 OSZ  C08  N09  C10  110.71  3.000
 OSZ  H21  C11  H20  107.32  3.000
 OSZ  H21  C11  N06  111.61  3.000
 OSZ  H20  C11  N06  109.12  3.000
 OSZ  H21  C11  C10  108.50  3.000
 OSZ  H20  C11  C10  109.87  3.000
 OSZ  N06  C11  C10  110.37  3.000
 OSZ  H25  C16  H24  106.35  3.000
 OSZ  H25  C16  C17  109.67  3.000
 OSZ  H24  C16  C17  109.16  3.000
 OSZ  H25  C16  C15  110.62  3.000
 OSZ  H24  C16  C15  108.84  3.000
 OSZ  C17  C16  C15  112.03  3.000
 OSZ  H27  C18  H26  106.43  3.000
 OSZ  H27  C18  C19  109.31  3.000
 OSZ  H26  C18  C19  110.35  3.000
 OSZ  H27  C18  C17  109.18  3.000
 OSZ  H26  C18  C17  110.36  3.000
 OSZ  C19  C18  C17  111.09  3.000
 OSZ  H29  C19  H28  106.45  3.000
 OSZ  H29  C19  C18  110.34  3.000
 OSZ  H28  C19  C18  109.20  3.000
 OSZ  H29  C19  C20  110.22  3.000
 OSZ  H28  C19  C20  109.17  3.000
 OSZ  C18  C19  C20  111.34  3.000
 OSZ  H30  C23  C26  120.27  3.000
 OSZ  H30  C23  C22  119.05  3.000
 OSZ  C26  C23  C22  120.68  3.000
 OSZ  H31  C25  C26  119.73  3.000
 OSZ  H31  C25  C24  119.25  3.000
 OSZ  C26  C25  C24  121.02  3.000
 OSZ  H33  C27  H32  106.23  3.000
 OSZ  H33  C27  N28  109.94  3.000
 OSZ  H32  C27  N28  107.23  3.000
 OSZ  H33  C27  C26  109.19  3.000
 OSZ  H32  C27  C26  108.93  3.000
 OSZ  N28  C27  C26  114.94  3.000
 OSZ  H34  N28  C29  119.87  3.000
 OSZ  H34  N28  C27  117.66  3.000
 OSZ  C29  N28  C27  122.08  3.000
 OSZ  O42  C29  C30  121.89  3.000
 OSZ  O42  C29  N28  121.40  3.000
 OSZ  C30  C29  N28  116.71  3.000
 OSZ  C41  C30  C31  104.00  3.000
 OSZ  C31  C30  C29  124.72  3.000
 OSZ  C41  C30  C29  131.28  3.000
 OSZ  N33  C31  N32  124.01  3.000
 OSZ  N32  C31  C30  129.77  3.000
 OSZ  N33  C31  C30  106.05  3.000
 OSZ  H36  N32  H35  116.04  3.000
 OSZ  H36  N32  C31  120.27  3.000
 OSZ  H35  N32  C31  115.89  3.000
 OSZ  N40  N33  C34  119.82  3.000
 OSZ  C34  N33  C31  127.65  3.000
 OSZ  N40  N33  C31  112.44  3.000
 OSZ  C39  C34  C35  120.55  3.000
 OSZ  C39  C34  N33  119.27  3.000
 OSZ  C35  C34  N33  120.18  3.000
 OSZ  H37  C35  C36  119.99  3.000
 OSZ  H37  C35  C34  120.48  3.000
 OSZ  C36  C35  C34  119.52  3.000
 OSZ  H38  C36  C37  120.22  3.000
 OSZ  H38  C36  C35  119.52  3.000
 OSZ  C37  C36  C35  120.25  3.000
 OSZ  H39  C37  C38  120.10  3.000
 OSZ  H39  C37  C36  120.06  3.000
 OSZ  C38  C37  C36  119.84  3.000
 OSZ  H40  C38  C39  119.54  3.000
 OSZ  H40  C38  C37  120.13  3.000
 OSZ  C39  C38  C37  120.33  3.000
 OSZ  H41  C39  C38  120.59  3.000
 OSZ  H41  C39  C34  119.93  3.000
 OSZ  C38  C39  C34  119.49  3.000
 OSZ  C41  N40  N33  105.09  3.000
 OSZ  H42  C41  N40  119.48  3.000
 OSZ  H42  C41  C30  128.11  3.000
 OSZ  N40  C41  C30  112.41  3.000
 OSZ  H23  C14  H22  105.27  3.000
 OSZ  H23  C14  C15  109.03  3.000
 OSZ  H22  C14  C15  108.37  3.000
 OSZ  H23  C14  C13  109.52  3.000
 OSZ  H22  C14  C13  107.87  3.000
 OSZ  C15  C14  C13  116.21  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
 OSZ  CONST_01  C26  C23  C22  C21    0.00   0.0  0
 OSZ  CONST_02  C26  C25  C24  C21    0.00   0.0  0
 OSZ  CONST_03  C25  C26  C23  C22    0.00   0.0  0
 OSZ  CONST_04  C25  C24  C21  C22    0.00   0.0  0
 OSZ  CONST_05  C23  C26  C25  C24    0.00   0.0  0
 OSZ  CONST_06  C23  C22  C21  C24    0.00   0.0  0
 OSZ  CONST_07  N33  N40  C41  C30    0.00   0.0  0
 OSZ  CONST_08  N40  N33  C31  C30    0.00   0.0  0
 OSZ  CONST_09  C34  N33  C31  C30  180.00   0.0  0
 OSZ  CONST_10  C41  N40  N33  C31    0.00   0.0  0
 OSZ  CONST_13  N40  C41  C30  C31    0.00   0.0  0
 OSZ  CONST_14  C36  C35  C34  N33  180.00   0.0  0
 OSZ  CONST_15  C38  C39  C34  N33  180.00   0.0  0
 OSZ  CONST_16  C41  C30  C31  N33    0.00   0.0  0
 OSZ  CONST_17  C37  C36  C35  C34    0.00   0.0  0
 OSZ  CONST_18  C37  C38  C39  C34    0.00   0.0  0
 OSZ  CONST_19  C41  N40  N33  C34  180.00   0.0  0
 OSZ  CONST_20  C38  C37  C36  C35    0.00   0.0  0
 OSZ  CONST_21  C38  C39  C34  C35    0.00   0.0  0
 OSZ  CONST_23  C39  C38  C37  C36    0.00   0.0  0
 OSZ  CONST_24  C39  C34  C35  C36    0.00   0.0  0
 OSZ  CONST_26  C27  C26  C23  C22  180.00   0.0  0
 OSZ  CONST_27  C27  C26  C25  C24  180.00   0.0  0
 OSZ  CONST_28  C23  C22  C21  C02  180.00   0.0  0
 OSZ  CONST_29  C25  C24  C21  C02  180.00   0.0  0
 OSZ  CONST_30  N40  C41  C30  C29  180.00   0.0  0
 OSZ  CONST_31  N33  C31  C30  C29  180.00   0.0  0
 OSZ  CONST_32  N40  N33  C31  N32  180.00   0.0  0
 OSZ  CONST_33  C34  N33  C31  N32    0.00   0.0  0
 OSZ  CONST_34  C41  C30  C31  N32  180.00   0.0  0
 OSZ  CONST_35  H30  C23  C22  C21  180.00   0.0  0
 OSZ  CONST_36  H31  C25  C24  C21  180.00   0.0  0
 OSZ  CONST_37  H11  C24  C21  C22  180.00   0.0  0
 OSZ  CONST_38  H10  C22  C21  C24  180.00   0.0  0
 OSZ  CONST_39  H42  C41  C30  C31  180.00   0.0  0
 OSZ  CONST_40  H37  C35  C34  N33    0.00   0.0  0
 OSZ  CONST_41  H41  C39  C34  N33    0.00   0.0  0
 OSZ  CONST_42  H38  C36  C35  C34  180.00   0.0  0
 OSZ  CONST_43  H40  C38  C39  C34  180.00   0.0  0
 OSZ  CONST_44  H39  C37  C36  C35  180.00   0.0  0
 OSZ  CONST_45  C11  N06  C05  C04    0.00   0.0  0
 OSZ  CONST_46  C07  N06  C05  C04  180.00   0.0  0
 OSZ  CONST_47  O12  C05  N06  C07    0.00   0.0  0
 OSZ  CONST_48  O12  C05  N06  C11  180.00   0.0  0
 OSZ  CONST_50  H36  N32  C31  C30  180.00   0.0  0
 OSZ  CONST_51  C04  N03  C02  C21  180.00   0.0  0
 OSZ  CONST_52  C30  C29  N28  C27  180.00   0.0  0
 OSZ  CONST_53  H12  N03  C02  C21    0.00   0.0  0
 OSZ  CONST_54  H34  N28  C29  C30    0.00   0.0  0
 OSZ  CONST_55  C04  N03  C02  O01    0.00   0.0  0
 OSZ  CONST_56  O42  C29  N28  C27    0.00   0.0  0
 OSZ  Var_01    C07  N06  C11  C10  -52.92  30.0  1
 OSZ  Var_02    C07  C08  N09  C10   52.33  30.0  1
 OSZ  Var_03    C18  C19  C20  C15  -55.39  30.0  1
 OSZ  Var_04    C18  C17  C16  C15   55.62  30.0  1
 OSZ  Var_05    C20  C19  C18  C17   54.81  30.0  1
 OSZ  Var_06    N09  C10  C11  N06   52.24  30.0  1
 OSZ  Var_07    N09  C08  C07  N06  -53.43  30.0  1
 OSZ  Var_08    C11  N06  C07  C08   53.78  30.0  1
 OSZ  Var_09    C11  C10  N09  C08  -51.93  30.0  1
 OSZ  Var_10    C19  C18  C17  C16  -54.97  30.0  1
 OSZ  Var_11    O01  C02  C21  C22   21.17  30.0  2
 OSZ  Var_12    N28  C27  C26  C23   14.30  30.0  2
 OSZ  Var_13    C41  C30  C29  N28   -4.09  30.0  3
 OSZ  Var_14    C04  C13  C14  C15  -68.32  30.0  3
 OSZ  Var_15    C29  N28  C27  C26   75.47  30.0  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
 OSZ  chir_01  C15  C20  C14  C16  positiv
 OSZ  chir_02  C04  N03  C13  C05  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
 OSZ  plan-1  C29  0.020
 OSZ  plan-1  C30  0.020
 OSZ  plan-1  C31  0.020
 OSZ  plan-1  N32  0.020
 OSZ  plan-1  N33  0.020
 OSZ  plan-1  C34  0.020
 OSZ  plan-1  N40  0.020
 OSZ  plan-1  C41  0.020
 OSZ  plan-1  H42  0.020
 OSZ  plan-2  C04  0.020
 OSZ  plan-2  C05  0.020
 OSZ  plan-2  N06  0.020
 OSZ  plan-2  C07  0.020
 OSZ  plan-2  C11  0.020
 OSZ  plan-2  O12  0.020
 OSZ  plan-3  C21  0.020
 OSZ  plan-3  C22  0.020
 OSZ  plan-3  C24  0.020
 OSZ  plan-3  C26  0.020
 OSZ  plan-3  C02  0.020
 OSZ  plan-3  C23  0.020
 OSZ  plan-3  C25  0.020
 OSZ  plan-3  C27  0.020
 OSZ  plan-3  H10  0.020
 OSZ  plan-3  H11  0.020
 OSZ  plan-3  H30  0.020
 OSZ  plan-3  H31  0.020
 OSZ  plan-4  N33  0.020
 OSZ  plan-4  C34  0.020
 OSZ  plan-4  C35  0.020
 OSZ  plan-4  C36  0.020
 OSZ  plan-4  C37  0.020
 OSZ  plan-4  C38  0.020
 OSZ  plan-4  C39  0.020
 OSZ  plan-4  H37  0.020
 OSZ  plan-4  H38  0.020
 OSZ  plan-4  H39  0.020
 OSZ  plan-4  H40  0.020
 OSZ  plan-4  H41  0.020
 OSZ  plan-5  C27  0.020
 OSZ  plan-5  N28  0.020
 OSZ  plan-5  C29  0.020
 OSZ  plan-5  C30  0.020
 OSZ  plan-5  O42  0.020
 OSZ  plan-5  H34  0.020
 OSZ  plan-6  C31  0.020
 OSZ  plan-6  N32  0.020
 OSZ  plan-6  H35  0.020
 OSZ  plan-6  H36  0.020
 OSZ  plan-7  C21  0.020
 OSZ  plan-7  O01  0.020
 OSZ  plan-7  C02  0.020
 OSZ  plan-7  N03  0.020
 OSZ  plan-7  C04  0.020
 OSZ  plan-7  H12  0.020

