# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 23:18:38 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: 6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-~{N}-(phenylmethyl)pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)Cc2ccc(cn2)N3CCOC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
#
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
 UXK  UXK  "6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(phenylmethyl)pyrimidin-4-amine"
  ligand  83  40  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UXK
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
 UXK  C10  C  CR16  0  -0.225  -43.7098  31.5920  23.2291
 UXK  C13  C  CR6   0   0.299  -44.9698  32.0740  23.6114
 UXK  C15  C  CH2   0  -0.289  -44.2383  33.5079  25.4466
 UXK  C17  C  CH2   0  -0.443  -43.3948  35.2266  27.0563
 UXK  C20  C  CH2   0  -0.297  -43.1851  37.2145  24.9784
 UXK  C22  C  CR6   0   0.569  -41.5419  38.2969  26.4686
 UXK  C24  C  CR16  0   0.054  -40.1890  39.3644  27.9485
 UXK  C26  C  CR6   0   0.525  -39.9749  39.9699  25.7924
 UXK  C28  C  CH2   0  -0.363  -39.5661  40.6753  23.4642
 UXK  C02  C  CT    0  -0.099  -42.4986  24.9881  22.5353
 UXK  C03  C  CH3   0  -0.637  -41.2085  24.3178  23.0016
 UXK  C04  C  CH2   0  -0.403  -42.8892  26.0891  23.5280
 UXK  C05  C  CH2   0  -0.286  -44.0207  26.9717  23.0243
 UXK  C07  C  CH2   0  -0.329  -44.7093  28.4910  21.2990
 UXK  C08  C  CR6   0   0.192  -44.7704  29.7380  22.1417
 UXK  C09  C  CR16  0  -0.297  -43.6119  30.4266  22.5006
 UXK  C12  C  CR16  0  -0.179  -46.0639  31.2988  23.2161
 UXK  C16  C  CT    0   0.182  -44.1443  35.0004  25.7496
 UXK  C18  C  CH2   0  -0.301  -43.1801  36.7035  27.3570
 UXK  C19  C  CH2   0  -0.449  -43.3941  35.7460  24.6433
 UXK  C29  C  CR6   0   0.080  -40.9125  41.1874  23.0004
 UXK  C30  C  CR16  0  -0.296  -41.5410  40.5897  21.9125
 UXK  C31  C  CR16  0  -0.241  -42.7614  41.0629  21.4483
 UXK  C32  C  CR16  0  -0.268  -43.3723  42.1410  22.0740
 UXK  C33  C  CR16  0  -0.239  -42.7525  42.7409  23.1631
 UXK  C34  C  CR16  0  -0.283  -41.5313  42.2668  23.6229
 UXK  C35  C  CR16  0  -0.518  -40.9629  39.0532  25.4395
 UXK  C37  C  CH2   0  -0.188  -46.3390  35.2715  24.8812
 UXK  C38  C  CH2   0  -0.334  -46.4331  33.7955  24.5387
 UXK  C39  C  CH2   0  -0.282  -43.4191  26.5477  20.7416
 UXK  C40  C  CH2   0  -0.406  -42.2694  25.6501  21.1712
 UXK  N06  N  NT    0  -0.417  -43.6885  27.5666  21.7414
 UXK  N11  N  N     0  -0.410  -45.9641  30.1809  22.5041
 UXK  N14  N  NT    0  -0.530  -45.1038  33.2711  24.3023
 UXK  N21  N  NT    0  -0.502  -42.5106  37.3726  26.2536
 UXK  N23  N  N     0  -0.502  -41.1312  38.4665  27.7405
 UXK  N25  N  N     0  -0.485  -39.5827  40.1353  27.0705
 UXK  N27  N  NH1   0  -0.656  -39.3517  40.7479  24.8833
 UXK  O36  O  O2    0  -0.498  -45.4514  35.5234  25.9449
 UXK  H1   H  HCR6  0   0.269  -42.8092  32.1381  23.4792
 UXK  H2   H  HCH2  0   0.235  -44.6233  32.9815  26.3348
 UXK  H3   H  HCH2  0   0.260  -43.2369  33.1243  25.2585
 UXK  H4   H  HCH2  0   0.245  -43.9411  34.7709  27.8860
 UXK  H5   H  HCH2  0   0.238  -42.4253  34.7247  26.9944
 UXK  H6   H  HCH2  0   0.263  -42.6039  37.6628  24.1787
 UXK  H7   H  HCH2  0   0.236  -44.1444  37.7454  25.0011
 UXK  H8   H  HCR6  0   0.240  -39.8747  39.4851  28.9820
 UXK  H9   H  HCH2  0   0.252  -39.4294  39.6493  23.1054
 UXK  H10  H  HCH2  0   0.285  -38.7763  41.2643  22.9953
 UXK  H11  H  HCH3  0   0.221  -43.7505  23.4508  23.4173
 UXK  H12  H  HCH3  0   0.227  -44.5556  24.3277  22.1231
 UXK  H13  H  HCH3  0   0.221  -43.3158  23.1416  21.7369
 UXK  H14  H  HCH3  0   0.220  -41.3375  23.8575  23.9840
 UXK  H15  H  HCH3  0   0.220  -40.8952  23.5350  22.3070
 UXK  H16  H  HCH3  0   0.219  -40.3931  25.0405  23.0785
 UXK  H17  H  HCH2  0   0.217  -42.0166  26.7231  23.7193
 UXK  H18  H  HCH2  0   0.223  -43.1737  25.6479  24.4879
 UXK  H19  H  HCH2  0   0.238  -44.1979  27.7693  23.7497
 UXK  H20  H  HCH2  0   0.191  -44.9609  26.3954  22.9658
 UXK  H21  H  HCH2  0   0.247  -44.4783  28.7786  20.2674
 UXK  H22  H  HCH2  0   0.208  -45.7131  28.0358  21.2762
 UXK  H23  H  HCR6  0   0.254  -42.6428  30.0494  22.2016
 UXK  H24  H  HCR6  0   0.261  -47.0729  31.5880  23.4856
 UXK  H25  H  HCH2  0   0.269  -42.5789  36.8093  28.2537
 UXK  H26  H  HCH2  0   0.229  -44.1416  37.1910  27.5548
 UXK  H27  H  HCH2  0   0.253  -43.9031  35.6723  23.6812
 UXK  H28  H  HCH2  0   0.242  -42.4179  35.2713  24.5095
 UXK  H29  H  HCR6  0   0.250  -41.0754  39.7396  21.4262
 UXK  H30  H  HCR6  0   0.253  -43.2380  40.5834  20.6029
 UXK  H31  H  HCR6  0   0.253  -44.3261  42.5092  21.7187
 UXK  H32  H  HCR6  0   0.252  -43.2228  43.5806  23.6587
 UXK  H33  H  HCR6  0   0.247  -41.0612  42.7379  24.4777
 UXK  H34  H  HCR6  0   0.275  -41.2662  38.9549  24.4108
 UXK  H35  H  HCH2  0   0.210  -46.0551  35.8307  23.9818
 UXK  H36  H  HCH2  0   0.244  -47.3190  35.6351  25.1941
 UXK  H37  H  HCH2  0   0.257  -47.0394  33.7062  23.6362
 UXK  H38  H  HCH2  0   0.221  -46.9497  33.2472  25.3412
 UXK  H39  H  HCH2  0   0.233  -43.1555  27.0450  19.8045
 UXK  H40  H  HCH2  0   0.189  -44.3170  25.9431  20.5265
 UXK  H41  H  HCH2  0   0.223  -42.1026  24.8863  20.4057
 UXK  H42  H  HCH2  0   0.217  -41.3574  26.2550  21.2162
 UXK  H44  H  HNH1  0   0.389  -38.6420  41.3673  25.2361
 UXK  C01  C  CH3   0  -0.648  -43.5949  23.9247  22.4456

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
 UXK  C39  C40  single    1.520  0.020  1.520
 UXK  C39  N06  single    1.453  0.020  1.453
 UXK  C07  N06  single    1.446  0.020  1.446
 UXK  C07  C08  single    1.506  0.020  1.506
 UXK  C31  C30  aromatic  1.389  0.020  1.389
 UXK  C31  C32  aromatic  1.388  0.020  1.388
 UXK  C40  C02  single    1.533  0.020  1.533
 UXK  N06  C05  single    1.453  0.020  1.453
 UXK  C30  C29  aromatic  1.391  0.020  1.391
 UXK  C08  N11  aromatic  1.324  0.020  1.324
 UXK  C08  C09  aromatic  1.395  0.020  1.395
 UXK  N11  C12  aromatic  1.329  0.020  1.329
 UXK  C32  C33  aromatic  1.389  0.020  1.389
 UXK  C01  C02  single    1.530  0.020  1.530
 UXK  C05  C04  single    1.521  0.020  1.521
 UXK  C09  C10  aromatic  1.378  0.020  1.378
 UXK  C12  C13  aromatic  1.398  0.020  1.398
 UXK  C02  C04  single    1.533  0.020  1.533
 UXK  C02  C03  single    1.527  0.020  1.527
 UXK  C29  C28  single    1.513  0.020  1.513
 UXK  C29  C34  aromatic  1.391  0.020  1.391
 UXK  C28  N27  single    1.437  0.020  1.437
 UXK  C10  C13  aromatic  1.402  0.020  1.402
 UXK  C13  N14  single    1.389  0.020  1.389
 UXK  C33  C34  aromatic  1.388  0.020  1.388
 UXK  C38  N14  single    1.448  0.020  1.448
 UXK  C38  C37  single    1.518  0.020  1.518
 UXK  N27  C26  single    1.349  0.020  1.349
 UXK  N14  C15  single    1.454  0.020  1.454
 UXK  C19  C20  single    1.521  0.020  1.521
 UXK  C19  C16  single    1.531  0.020  1.531
 UXK  C20  N21  single    1.451  0.020  1.451
 UXK  C37  O36  single    1.408  0.020  1.408
 UXK  C35  C26  aromatic  1.393  0.020  1.393
 UXK  C35  C22  aromatic  1.402  0.020  1.402
 UXK  C26  N25  aromatic  1.347  0.020  1.347
 UXK  C15  C16  single    1.526  0.020  1.526
 UXK  C16  O36  single    1.421  0.020  1.421
 UXK  C16  C17  single    1.523  0.020  1.523
 UXK  N21  C22  single    1.356  0.020  1.356
 UXK  N21  C18  single    1.454  0.020  1.454
 UXK  C22  N23  aromatic  1.347  0.020  1.347
 UXK  N25  C24  aromatic  1.316  0.020  1.316
 UXK  C17  C18  single    1.522  0.020  1.522
 UXK  N23  C24  aromatic  1.318  0.020  1.318
 UXK  C10  H1   single    0.930  0.020  1.080
 UXK  C15  H2   single    0.970  0.020  1.090
 UXK  C15  H3   single    0.970  0.020  1.090
 UXK  C17  H4   single    0.970  0.020  1.090
 UXK  C17  H5   single    0.970  0.020  1.090
 UXK  C20  H6   single    0.970  0.020  1.090
 UXK  C20  H7   single    0.970  0.020  1.090
 UXK  C24  H8   single    0.930  0.020  1.080
 UXK  C28  H9   single    0.970  0.020  1.090
 UXK  C28  H10  single    0.970  0.020  1.090
 UXK  C01  H11  single    0.970  0.020  1.090
 UXK  C01  H12  single    0.970  0.020  1.090
 UXK  C01  H13  single    0.970  0.020  1.090
 UXK  C03  H14  single    0.970  0.020  1.090
 UXK  C03  H15  single    0.970  0.020  1.090
 UXK  C03  H16  single    0.970  0.020  1.090
 UXK  C04  H17  single    0.970  0.020  1.090
 UXK  C04  H18  single    0.970  0.020  1.090
 UXK  C05  H19  single    0.970  0.020  1.090
 UXK  C05  H20  single    0.970  0.020  1.090
 UXK  C07  H21  single    0.970  0.020  1.090
 UXK  C07  H22  single    0.970  0.020  1.090
 UXK  C09  H23  single    0.930  0.020  1.080
 UXK  C12  H24  single    0.930  0.020  1.080
 UXK  C18  H25  single    0.970  0.020  1.090
 UXK  C18  H26  single    0.970  0.020  1.090
 UXK  C19  H27  single    0.970  0.020  1.090
 UXK  C19  H28  single    0.970  0.020  1.090
 UXK  C30  H29  single    0.930  0.020  1.080
 UXK  C31  H30  single    0.930  0.020  1.080
 UXK  C32  H31  single    0.930  0.020  1.080
 UXK  C33  H32  single    0.930  0.020  1.080
 UXK  C34  H33  single    0.930  0.020  1.080
 UXK  C35  H34  single    0.930  0.020  1.080
 UXK  C37  H35  single    0.970  0.020  1.090
 UXK  C37  H36  single    0.970  0.020  1.090
 UXK  C38  H37  single    0.970  0.020  1.090
 UXK  C38  H38  single    0.970  0.020  1.090
 UXK  C39  H39  single    0.970  0.020  1.090
 UXK  C39  H40  single    0.970  0.020  1.090
 UXK  C40  H41  single    0.970  0.020  1.090
 UXK  C40  H42  single    0.970  0.020  1.090
 UXK  N27  H44  single    0.860  0.020  1.020

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
 UXK  H1   C10  C09  119.32  3.000
 UXK  H1   C10  C13  120.74  3.000
 UXK  C09  C10  C13  119.92  3.000
 UXK  N14  C13  C12  122.90  3.000
 UXK  N14  C13  C10  121.25  3.000
 UXK  C12  C13  C10  115.82  3.000
 UXK  H3   C15  H2   106.99  3.000
 UXK  H3   C15  N14  110.74  3.000
 UXK  H2   C15  N14  110.40  3.000
 UXK  H3   C15  C16  108.80  3.000
 UXK  H2   C15  C16  109.20  3.000
 UXK  N14  C15  C16  110.62  3.000
 UXK  H5   C17  H4   107.14  3.000
 UXK  H5   C17  C18  109.36  3.000
 UXK  H4   C17  C18  108.97  3.000
 UXK  H5   C17  C16  108.63  3.000
 UXK  H4   C17  C16  110.08  3.000
 UXK  C18  C17  C16  112.51  3.000
 UXK  H7   C20  H6   106.49  3.000
 UXK  H7   C20  N21  109.61  3.000
 UXK  H6   C20  N21  110.70  3.000
 UXK  H7   C20  C19  110.60  3.000
 UXK  H6   C20  C19  108.06  3.000
 UXK  N21  C20  C19  111.27  3.000
 UXK  N23  C22  N21  116.95  3.000
 UXK  N23  C22  C35  119.94  3.000
 UXK  N21  C22  C35  123.11  3.000
 UXK  H8   C24  N25  115.85  3.000
 UXK  H8   C24  N23  115.62  3.000
 UXK  N25  C24  N23  128.53  3.000
 UXK  N27  C26  N25  115.72  3.000
 UXK  N25  C26  C35  121.85  3.000
 UXK  N27  C26  C35  122.43  3.000
 UXK  H10  C28  H9   105.93  3.000
 UXK  H10  C28  N27  106.81  3.000
 UXK  H9   C28  N27  110.62  3.000
 UXK  H10  C28  C29  109.25  3.000
 UXK  H9   C28  C29  109.12  3.000
 UXK  N27  C28  C29  114.73  3.000
 UXK  C40  C02  C04  107.70  3.000
 UXK  C04  C02  C03  109.44  3.000
 UXK  C40  C02  C03  109.57  3.000
 UXK  C03  C02  C01  108.55  3.000
 UXK  C04  C02  C01  110.77  3.000
 UXK  C40  C02  C01  110.79  3.000
 UXK  H16  C03  H15  107.74  3.000
 UXK  H16  C03  H14  107.68  3.000
 UXK  H15  C03  H14  107.68  3.000
 UXK  H16  C03  C02  111.21  3.000
 UXK  H15  C03  C02  111.26  3.000
 UXK  H14  C03  C02  111.09  3.000
 UXK  H18  C04  H17  106.69  3.000
 UXK  H18  C04  C05  109.34  3.000
 UXK  H17  C04  C05  108.34  3.000
 UXK  H18  C04  C02  110.16  3.000
 UXK  H17  C04  C02  109.01  3.000
 UXK  C05  C04  C02  113.07  3.000
 UXK  H20  C05  H19  106.14  3.000
 UXK  H20  C05  N06  111.20  3.000
 UXK  H19  C05  N06  108.93  3.000
 UXK  H20  C05  C04  110.38  3.000
 UXK  H19  C05  C04  108.93  3.000
 UXK  N06  C05  C04  111.10  3.000
 UXK  H22  C07  H21  106.31  3.000
 UXK  H22  C07  N06  112.64  3.000
 UXK  H21  C07  N06  107.88  3.000
 UXK  H22  C07  C08  108.45  3.000
 UXK  H21  C07  C08  108.54  3.000
 UXK  N06  C07  C08  112.74  3.000
 UXK  N11  C08  C09  120.89  3.000
 UXK  C09  C08  C07  121.27  3.000
 UXK  N11  C08  C07  117.82  3.000
 UXK  H23  C09  C08  120.05  3.000
 UXK  H23  C09  C10  120.30  3.000
 UXK  C08  C09  C10  119.65  3.000
 UXK  H24  C12  N11  115.31  3.000
 UXK  H24  C12  C13  120.70  3.000
 UXK  N11  C12  C13  123.99  3.000
 UXK  O36  C16  C19  111.77  3.000
 UXK  O36  C16  C17  106.26  3.000
 UXK  C19  C16  C17  107.85  3.000
 UXK  C17  C16  C15  110.24  3.000
 UXK  O36  C16  C15  109.30  3.000
 UXK  C19  C16  C15  111.29  3.000
 UXK  H26  C18  H25  107.07  3.000
 UXK  H26  C18  N21  109.65  3.000
 UXK  H25  C18  N21  109.10  3.000
 UXK  H26  C18  C17  110.09  3.000
 UXK  H25  C18  C17  109.64  3.000
 UXK  N21  C18  C17  111.20  3.000
 UXK  H28  C19  H27  106.22  3.000
 UXK  H28  C19  C16  108.33  3.000
 UXK  H27  C19  C16  112.08  3.000
 UXK  H28  C19  C20  108.87  3.000
 UXK  H27  C19  C20  108.88  3.000
 UXK  C16  C19  C20  112.24  3.000
 UXK  C34  C29  C30  118.83  3.000
 UXK  C34  C29  C28  121.40  3.000
 UXK  C30  C29  C28  119.75  3.000
 UXK  H29  C30  C31  119.64  3.000
 UXK  H29  C30  C29  119.57  3.000
 UXK  C31  C30  C29  120.79  3.000
 UXK  H30  C31  C32  120.15  3.000
 UXK  H30  C31  C30  119.80  3.000
 UXK  C32  C31  C30  120.05  3.000
 UXK  H31  C32  C33  120.24  3.000
 UXK  H31  C32  C31  120.27  3.000
 UXK  C33  C32  C31  119.49  3.000
 UXK  H32  C33  C34  119.70  3.000
 UXK  H32  C33  C32  120.00  3.000
 UXK  C34  C33  C32  120.31  3.000
 UXK  H33  C34  C33  119.64  3.000
 UXK  H33  C34  C29  119.83  3.000
 UXK  C33  C34  C29  120.53  3.000
 UXK  H34  C35  C26  120.12  3.000
 UXK  H34  C35  C22  122.37  3.000
 UXK  C26  C35  C22  117.50  3.000
 UXK  H36  C37  H35  107.33  3.000
 UXK  H36  C37  O36  106.85  3.000
 UXK  H35  C37  O36  111.42  3.000
 UXK  H36  C37  C38  109.45  3.000
 UXK  H35  C37  C38  109.08  3.000
 UXK  O36  C37  C38  112.55  3.000
 UXK  H38  C38  H37  107.55  3.000
 UXK  H38  C38  N14  111.68  3.000
 UXK  H37  C38  N14  110.21  3.000
 UXK  H38  C38  C37  110.42  3.000
 UXK  H37  C38  C37  107.50  3.000
 UXK  N14  C38  C37  109.38  3.000
 UXK  H40  C39  H39  106.16  3.000
 UXK  H40  C39  N06  111.56  3.000
 UXK  H39  C39  N06  108.39  3.000
 UXK  H40  C39  C40  110.30  3.000
 UXK  H39  C39  C40  109.18  3.000
 UXK  N06  C39  C40  111.09  3.000
 UXK  H42  C40  H41  106.69  3.000
 UXK  H42  C40  C39  108.38  3.000
 UXK  H41  C40  C39  109.25  3.000
 UXK  H42  C40  C02  109.05  3.000
 UXK  H41  C40  C02  110.10  3.000
 UXK  C39  C40  C02  113.15  3.000
 UXK  C39  N06  C07  111.64  3.000
 UXK  C07  N06  C05  111.75  3.000
 UXK  C39  N06  C05  111.28  3.000
 UXK  C12  N11  C08  119.72  3.000
 UXK  C38  N14  C15  111.03  3.000
 UXK  C15  N14  C13  118.32  3.000
 UXK  C38  N14  C13  118.81  3.000
 UXK  C18  N21  C22  121.49  3.000
 UXK  C18  N21  C20  113.75  3.000
 UXK  C22  N21  C20  123.06  3.000
 UXK  C24  N23  C22  116.92  3.000
 UXK  C26  N25  C24  115.26  3.000
 UXK  H44  N27  C28  118.86  3.000
 UXK  H44  N27  C26  116.41  3.000
 UXK  C28  N27  C26  124.57  3.000
 UXK  C37  O36  C16  114.21  3.000
 UXK  H13  C01  H12  107.34  3.000
 UXK  H13  C01  H11  107.61  3.000
 UXK  H12  C01  H11  107.33  3.000
 UXK  H13  C01  C02  110.69  3.000
 UXK  H12  C01  C02  113.06  3.000
 UXK  H11  C01  C02  110.58  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
 UXK  CONST_01  N11  C08  C09  C10     0.00   0.0  0
 UXK  CONST_02  N11  C12  C13  C10     0.00   0.0  0
 UXK  CONST_03  C08  N11  C12  C13     0.00   0.0  0
 UXK  CONST_04  C08  C09  C10  C13     0.00   0.0  0
 UXK  CONST_05  N25  C26  C35  C22     0.00   0.0  0
 UXK  CONST_06  N25  C24  N23  C22     0.00   0.0  0
 UXK  CONST_07  C35  C26  N25  C24     0.00   0.0  0
 UXK  CONST_08  C35  C22  N23  C24     0.00   0.0  0
 UXK  CONST_09  N23  C22  C35  C26     0.00   0.0  0
 UXK  CONST_10  N23  C24  N25  C26     0.00   0.0  0
 UXK  CONST_11  C12  N11  C08  C09     0.00   0.0  0
 UXK  CONST_12  C12  C13  C10  C09     0.00   0.0  0
 UXK  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 UXK  CONST_14  C32  C33  C34  C29     0.00   0.0  0
 UXK  CONST_15  C33  C32  C31  C30     0.00   0.0  0
 UXK  CONST_16  C33  C34  C29  C30     0.00   0.0  0
 UXK  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 UXK  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 UXK  CONST_19  N21  C22  N23  C24   180.00   0.0  0
 UXK  CONST_20  N21  C22  C35  C26   180.00   0.0  0
 UXK  CONST_21  N14  C13  C10  C09   180.00   0.0  0
 UXK  CONST_22  N14  C13  C12  N11   180.00   0.0  0
 UXK  CONST_23  C07  C08  C09  C10   180.00   0.0  0
 UXK  CONST_24  N27  C26  C35  C22   180.00   0.0  0
 UXK  CONST_25  N27  C26  N25  C24   180.00   0.0  0
 UXK  CONST_26  C31  C30  C29  C28   180.00   0.0  0
 UXK  CONST_27  C33  C34  C29  C28   180.00   0.0  0
 UXK  CONST_28  C12  N11  C08  C07   180.00   0.0  0
 UXK  CONST_29  H24  C12  C13  C10   180.00   0.0  0
 UXK  CONST_30  H23  C09  C10  C13   180.00   0.0  0
 UXK  CONST_31  H8   C24  N23  C22   180.00   0.0  0
 UXK  CONST_32  H8   C24  N25  C26   180.00   0.0  0
 UXK  CONST_33  H24  C12  N11  C08   180.00   0.0  0
 UXK  CONST_34  H1   C10  C09  C08   180.00   0.0  0
 UXK  CONST_35  H1   C10  C13  C12   180.00   0.0  0
 UXK  CONST_36  H30  C31  C30  C29   180.00   0.0  0
 UXK  CONST_37  H32  C33  C34  C29   180.00   0.0  0
 UXK  CONST_38  H31  C32  C31  C30   180.00   0.0  0
 UXK  CONST_39  H33  C34  C29  C30   180.00   0.0  0
 UXK  CONST_40  H32  C33  C32  C31   180.00   0.0  0
 UXK  CONST_41  H29  C30  C31  C32   180.00   0.0  0
 UXK  CONST_42  H33  C34  C33  C32   180.00   0.0  0
 UXK  CONST_43  H30  C31  C32  C33   180.00   0.0  0
 UXK  CONST_44  H29  C30  C29  C34   180.00   0.0  0
 UXK  CONST_45  H31  C32  C33  C34   180.00   0.0  0
 UXK  CONST_46  H23  C09  C08  N11   180.00   0.0  0
 UXK  CONST_47  H24  C12  C13  N14     0.00   0.0  0
 UXK  CONST_48  H1   C10  C13  N14     0.00   0.0  0
 UXK  CONST_49  H34  C35  C22  N21     0.00   0.0  0
 UXK  CONST_50  H34  C35  C22  N23   180.00   0.0  0
 UXK  CONST_51  H34  C35  C26  N25   180.00   0.0  0
 UXK  CONST_52  C35  C26  N27  C28     0.00   0.0  0
 UXK  CONST_53  N25  C26  N27  C28   180.00   0.0  0
 UXK  CONST_54  H44  N27  C26  C35   180.00   0.0  0
 UXK  CONST_55  H44  N27  C26  N25     0.00   0.0  0
 UXK  Var_01    C38  N14  C13  C10   173.10  30.0  2
 UXK  Var_02    C15  N14  C13  C10   -47.30  30.0  2
 UXK  Var_03    C37  C38  N14  C13  -161.63  30.0  1
 UXK  Var_04    C16  C15  N14  C13   158.96  30.0  1
 UXK  Var_05    C12  C13  N14  C15   134.81  30.0  2
 UXK  Var_06    C37  C38  N14  C15    56.04  30.0  1
 UXK  Var_07    C20  C19  C16  C15  -175.18  30.0  3
 UXK  Var_08    C37  O36  C16  C15   -54.54  30.0  1
 UXK  Var_09    C18  C17  C16  C15   175.74  30.0  3
 UXK  Var_10    C20  C19  C16  C17   -54.14  30.0  3
 UXK  Var_11    N14  C15  C16  C17   172.30  30.0  1
 UXK  Var_12    C37  O36  C16  C17  -173.48  30.0  1
 UXK  Var_13    C20  N21  C18  C17    54.93  30.0  1
 UXK  Var_14    C22  N21  C18  C17  -139.48  30.0  1
 UXK  Var_15    O36  C16  C19  C20    62.30  30.0  3
 UXK  Var_16    C35  C22  N21  C20    -9.57  30.0  2
 UXK  Var_17    N23  C22  N21  C20   170.91  30.0  2
 UXK  Var_18    C19  C20  N21  C22   139.45  30.0  1
 UXK  Var_19    N06  C39  C40  C02    56.09  30.0  1
 UXK  Var_20    N06  C05  C04  C02   -56.23  30.0  1
 UXK  Var_21    C39  N06  C05  C04    58.99  30.0  1
 UXK  Var_22    C39  C40  C02  C04   -50.84  30.0  1
 UXK  Var_23    C40  C39  N06  C05   -58.90  30.0  1
 UXK  Var_24    C40  C02  C04  C05    50.88  30.0  1
 UXK  Var_25    C38  N14  C13  C12    -4.79  30.0  2
 UXK  Var_26    N21  C20  C19  C16    55.26  30.0  1
 UXK  Var_27    C38  N14  C15  C16   -58.51  30.0  1
 UXK  Var_28    C38  C37  O36  C16    54.52  30.0  1
 UXK  Var_29    N21  C18  C17  C16   -54.96  30.0  1
 UXK  Var_30    C19  C20  N21  C18   -55.22  30.0  1
 UXK  Var_31    C35  C22  N21  C18  -173.80  30.0  2
 UXK  Var_32    N23  C22  N21  C18     6.68  30.0  2
 UXK  Var_33    C19  C16  C17  C18    54.05  30.0  3
 UXK  Var_34    O36  C16  C17  C18   -65.94  30.0  3
 UXK  Var_35    N14  C15  C16  C19   -68.07  30.0  1
 UXK  Var_36    C37  O36  C16  C19    69.11  30.0  1
 UXK  Var_37    O36  C37  C38  N14   -53.54  30.0  1
 UXK  Var_38    O36  C16  C15  N14    55.86  30.0  1
 UXK  Var_39    C39  C40  C02  C01    70.45  30.0  1
 UXK  Var_40    C05  C04  C02  C01   -70.43  30.0  1
 UXK  Var_41    C39  C40  C02  C03  -169.80  30.0  1
 UXK  Var_42    C05  C04  C02  C03   169.92  30.0  1
 UXK  Var_43    C07  N06  C05  C04  -175.46  30.0  1
 UXK  Var_44    C08  C07  N06  C05    68.96  30.0  1
 UXK  Var_45    C40  C39  N06  C07   175.49  30.0  1
 UXK  Var_46    C39  N06  C07  C08  -165.69  30.0  3
 UXK  Var_47    N06  C07  C08  C09    45.75  30.0  2
 UXK  Var_48    N11  C08  C07  N06  -135.93  30.0  2
 UXK  Var_49    H37  C38  N14  C13   -43.66  30.0  1
 UXK  Var_50    H38  C38  N14  C13    75.83  30.0  1
 UXK  Var_51    H2   C15  N14  C13   -80.06  30.0  1
 UXK  Var_52    H3   C15  N14  C13    38.25  30.0  1
 UXK  Var_53    H37  C38  N14  C15   174.02  30.0  1
 UXK  Var_54    H38  C38  N14  C15   -66.50  30.0  1
 UXK  Var_55    H27  C19  C16  C15    61.92  30.0  3
 UXK  Var_56    H28  C19  C16  C15   -54.95  30.0  3
 UXK  Var_57    H4   C17  C16  C15   -62.52  30.0  3
 UXK  Var_58    H5   C17  C16  C15    54.51  30.0  3
 UXK  Var_59    H27  C19  C16  C17  -177.04  30.0  3
 UXK  Var_60    H28  C19  C16  C17    66.09  30.0  3
 UXK  Var_61    H2   C15  C16  C17    50.61  30.0  1
 UXK  Var_62    H3   C15  C16  C17   -65.84  30.0  1
 UXK  Var_63    H25  C18  N21  C20   175.97  30.0  1
 UXK  Var_64    H26  C18  N21  C20   -67.05  30.0  1
 UXK  Var_65    H6   C20  N21  C22    19.27  30.0  1
 UXK  Var_66    H7   C20  N21  C22   -97.90  30.0  1
 UXK  Var_67    H25  C18  N21  C22   -18.44  30.0  1
 UXK  Var_68    H26  C18  N21  C22    98.54  30.0  1
 UXK  Var_69    H39  C39  C40  C02   175.58  30.0  1
 UXK  Var_70    H40  C39  C40  C02   -68.14  30.0  1
 UXK  Var_71    H19  C05  C04  C02  -176.23  30.0  1
 UXK  Var_72    H20  C05  C04  C02    67.60  30.0  1
 UXK  Var_73    H41  C40  C02  C04  -173.41  30.0  1
 UXK  Var_74    H42  C40  C02  C04    69.85  30.0  1
 UXK  Var_75    H39  C39  N06  C05  -178.86  30.0  1
 UXK  Var_76    H40  C39  N06  C05    64.61  30.0  1
 UXK  Var_77    H6   C20  C19  C16   176.99  30.0  1
 UXK  Var_78    H7   C20  C19  C16   -66.82  30.0  1
 UXK  Var_79    H35  C37  O36  C16   -68.37  30.0  1
 UXK  Var_80    H36  C37  O36  C16   174.69  30.0  1
 UXK  Var_81    H25  C18  C17  C16  -175.69  30.0  1
 UXK  Var_82    H26  C18  C17  C16    66.77  30.0  1
 UXK  Var_83    H6   C20  N21  C18  -175.40  30.0  1
 UXK  Var_84    H7   C20  N21  C18    67.43  30.0  1
 UXK  Var_85    H2   C15  C16  C19   170.24  30.0  1
 UXK  Var_86    H3   C15  C16  C19    53.78  30.0  1
 UXK  Var_87    H4   C17  C16  C19   175.79  30.0  3
 UXK  Var_88    H5   C17  C16  C19   -67.18  30.0  3
 UXK  Var_89    H2   C15  N14  C38    62.47  30.0  1
 UXK  Var_90    H3   C15  N14  C38  -179.22  30.0  1
 UXK  Var_91    H19  C05  N06  C39   179.00  30.0  1
 UXK  Var_92    H20  C05  N06  C39   -64.37  30.0  1
 UXK  Var_93    H17  C04  C02  C40   -69.70  30.0  1
 UXK  Var_94    H18  C04  C02  C40   173.55  30.0  1
 UXK  Var_95    H41  C40  C39  N06   179.14  30.0  1
 UXK  Var_96    H42  C40  C39  N06   -64.97  30.0  1
 UXK  Var_97    H17  C04  C05  N06    64.72  30.0  1
 UXK  Var_98    H18  C04  C05  N06  -179.36  30.0  1
 UXK  Var_99    H35  C37  C38  N14    70.65  30.0  1
 UXK  Var_100   H36  C37  C38  N14  -172.20  30.0  1
 UXK  Var_101   H27  C19  C20  N21   179.94  30.0  1
 UXK  Var_102   H28  C19  C20  N21   -64.66  30.0  1
 UXK  Var_103   H4   C17  C18  N21  -177.34  30.0  1
 UXK  Var_104   H5   C17  C18  N21    65.85  30.0  1
 UXK  Var_105   H37  C38  C37  O36  -173.20  30.0  1
 UXK  Var_106   H38  C38  C37  O36    69.75  30.0  1
 UXK  Var_107   H27  C19  C16  O36   -60.60  30.0  3
 UXK  Var_108   H28  C19  C16  O36  -177.47  30.0  3
 UXK  Var_109   H2   C15  C16  O36   -65.83  30.0  1
 UXK  Var_110   H3   C15  C16  O36   177.72  30.0  1
 UXK  Var_111   H4   C17  C16  O36    55.81  30.0  3
 UXK  Var_112   H5   C17  C16  O36   172.84  30.0  3
 UXK  Var_113   C29  C28  N27  C26    70.74  30.0  2
 UXK  Var_114   N27  C28  C29  C30  -145.98  30.0  2
 UXK  Var_115   N27  C28  C29  C34    35.31  30.0  2
 UXK  Var_116   H41  C40  C02  C01   -52.12  30.0  1
 UXK  Var_117   H42  C40  C02  C01  -168.86  30.0  1
 UXK  Var_118   H17  C04  C02  C01   169.00  30.0  1
 UXK  Var_119   H18  C04  C02  C01    52.24  30.0  1
 UXK  Var_120   H41  C40  C02  C03    67.63  30.0  1
 UXK  Var_121   H42  C40  C02  C03   -49.11  30.0  1
 UXK  Var_122   H17  C04  C02  C03    49.35  30.0  1
 UXK  Var_123   H18  C04  C02  C03   -67.41  30.0  1
 UXK  Var_124   H11  C01  C02  C04   -60.92  30.0  3
 UXK  Var_125   H12  C01  C02  C04    59.45  30.0  3
 UXK  Var_126   H13  C01  C02  C04   179.92  30.0  3
 UXK  Var_127   H14  C03  C02  C04    60.78  30.0  3
 UXK  Var_128   H15  C03  C02  C04  -179.26  30.0  3
 UXK  Var_129   H16  C03  C02  C04   -59.14  30.0  3
 UXK  Var_130   H21  C07  N06  C05  -171.20  30.0  1
 UXK  Var_131   H22  C07  N06  C05   -54.18  30.0  1
 UXK  Var_132   H39  C39  N06  C07    55.54  30.0  1
 UXK  Var_133   H40  C39  N06  C07   -61.00  30.0  1
 UXK  Var_134   H19  C05  N06  C07   -55.46  30.0  1
 UXK  Var_135   H20  C05  N06  C07    61.18  30.0  1
 UXK  Var_136   H21  C07  C08  C09   -73.70  30.0  2
 UXK  Var_137   H22  C07  C08  C09   171.20  30.0  2
 UXK  Var_138   H9   C28  C29  C30   -21.24  30.0  2
 UXK  Var_139   H10  C28  C29  C30    94.15  30.0  2
 UXK  Var_140   H9   C28  C29  C34   160.05  30.0  2
 UXK  Var_141   H10  C28  C29  C34   -84.56  30.0  2
 UXK  Var_142   H21  C07  N06  C39   -45.85  30.0  1
 UXK  Var_143   H22  C07  N06  C39    71.17  30.0  1
 UXK  Var_144   H11  C01  C02  C40   179.62  30.0  3
 UXK  Var_145   H12  C01  C02  C40   -60.01  30.0  3
 UXK  Var_146   H13  C01  C02  C40    60.46  30.0  3
 UXK  Var_147   H14  C03  C02  C40   178.66  30.0  3
 UXK  Var_148   H15  C03  C02  C40   -61.38  30.0  3
 UXK  Var_149   H16  C03  C02  C40    58.74  30.0  3
 UXK  Var_150   H21  C07  C08  N11   104.62  30.0  2
 UXK  Var_151   H22  C07  C08  N11   -10.49  30.0  2
 UXK  Var_152   H9   C28  N27  C26   -53.21  30.0  2
 UXK  Var_153   H10  C28  N27  C26  -168.04  30.0  2
 UXK  Var_154   H14  C03  C02  C01   -60.22  30.0  3
 UXK  Var_155   H15  C03  C02  C01    59.74  30.0  3
 UXK  Var_156   H16  C03  C02  C01   179.85  30.0  3
 UXK  Var_157   H11  C01  C02  C03    59.26  30.0  3
 UXK  Var_158   H12  C01  C02  C03   179.63  30.0  3
 UXK  Var_159   H13  C01  C02  C03   -59.90  30.0  3
 UXK  Var_160   H44  N27  C28  C29  -114.11  30.0  3

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
 UXK  plan-1  C10  0.020
 UXK  plan-1  C13  0.020
 UXK  plan-1  C07  0.020
 UXK  plan-1  C08  0.020
 UXK  plan-1  C09  0.020
 UXK  plan-1  C12  0.020
 UXK  plan-1  N11  0.020
 UXK  plan-1  N14  0.020
 UXK  plan-1  H1   0.020
 UXK  plan-1  H23  0.020
 UXK  plan-1  H24  0.020
 UXK  plan-2  C28  0.020
 UXK  plan-2  C29  0.020
 UXK  plan-2  C30  0.020
 UXK  plan-2  C31  0.020
 UXK  plan-2  C32  0.020
 UXK  plan-2  C33  0.020
 UXK  plan-2  C34  0.020
 UXK  plan-2  H29  0.020
 UXK  plan-2  H30  0.020
 UXK  plan-2  H31  0.020
 UXK  plan-2  H32  0.020
 UXK  plan-2  H33  0.020
 UXK  plan-3  C22  0.020
 UXK  plan-3  C24  0.020
 UXK  plan-3  C26  0.020
 UXK  plan-3  C35  0.020
 UXK  plan-3  N21  0.020
 UXK  plan-3  N23  0.020
 UXK  plan-3  N25  0.020
 UXK  plan-3  N27  0.020
 UXK  plan-3  H8   0.020
 UXK  plan-3  H34  0.020
 UXK  plan-4  C26  0.020
 UXK  plan-4  C28  0.020
 UXK  plan-4  N27  0.020
 UXK  plan-4  H44  0.020

