# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 08:19:42 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
#
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
 UXZ  UXZ  "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  74  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UXZ
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
 UXZ  C10  C  CR16  0  -0.351  -45.2633  31.3034  22.6728
 UXZ  C13  C  CR6   0   0.375  -44.2673  32.0304  23.3335
 UXZ  C15  C  C     0  -0.295  -43.8114  33.3646  25.3465
 UXZ  C17  C  CH2   0  -0.390  -42.9738  35.6182  24.5960
 UXZ  C20  C  CH2   0  -0.317  -42.9094  36.5549  27.3286
 UXZ  C22  C  CR6   0   0.572  -41.4732  38.3627  26.5558
 UXZ  C24  C  CR16  0   0.053  -40.2687  39.5084  28.0991
 UXZ  C26  C  CR6   0   0.518  -40.3517  40.4058  26.0353
 UXZ  C28  C  CH3   0  -0.530  -40.4285  41.5273  23.8468
 UXZ  C02  C  CT    0  -0.098  -42.8217  24.6995  22.5970
 UXZ  C03  C  CH3   0  -0.638  -42.1604  23.7289  23.5721
 UXZ  C04  C  CH2   0  -0.401  -43.4543  25.8609  23.3719
 UXZ  C05  C  CH2   0  -0.282  -43.9320  26.9902  22.4722
 UXZ  C07  C  CH2   0  -0.342  -43.2781  28.6229  20.8282
 UXZ  C08  C  CR6   0   0.078  -43.6249  29.8243  21.6633
 UXZ  C09  C  CR16  0  -0.288  -44.9366  30.2318  21.8506
 UXZ  C11  C  CR16  0  -0.278  -42.6323  30.5541  22.3161
 UXZ  C12  C  CR16  0  -0.328  -42.9356  31.6371  23.1188
 UXZ  C16  C  CR6   0   0.057  -43.7754  34.8535  25.6511
 UXZ  C18  C  CH2   0  -0.309  -42.8023  37.0903  24.9409
 UXZ  C19  C  CH2   0  -0.425  -43.1030  35.0830  27.0028
 UXZ  C29  C  CR16  0  -0.529  -41.1630  39.3482  25.6141
 UXZ  C31  C  C     0  -0.421  -45.9567  33.4895  24.2827
 UXZ  C32  C  CR6   0   0.502  -46.1966  34.7650  25.0647
 UXZ  C34  C  CH2   0  -0.284  -42.2923  26.4379  20.8114
 UXZ  C35  C  CH2   0  -0.405  -41.7615  25.2923  21.6613
 UXZ  N06  N  NT    0  -0.410  -42.8546  27.4921  21.6376
 UXZ  N14  N  NR6   0  -0.534  -44.5702  33.1243  24.1392
 UXZ  N21  N  NT    0  -0.497  -42.2212  37.2619  26.2594
 UXZ  N23  N  N     0  -0.498  -41.0218  38.4634  27.8199
 UXZ  N25  N  N     0  -0.481  -39.8922  40.4835  27.2989
 UXZ  N27  N  NH1   0  -0.643  -39.9935  41.4047  25.2120
 UXZ  N30  N  NR16  0  -0.631  -45.1541  35.3244  25.6954
 UXZ  H1   H  HCR6  0   0.265  -46.3086  31.5488  22.7965
 UXZ  H2   H  H     0   0.250  -44.2475  32.8246  26.2015
 UXZ  H3   H  H     0   0.272  -42.7895  33.0124  25.2382
 UXZ  H4   H  HCH2  0   0.253  -43.4570  35.5402  23.6209
 UXZ  H5   H  HCH2  0   0.236  -41.9845  35.1603  24.5061
 UXZ  H6   H  HCH2  0   0.279  -42.3307  36.6440  28.2421
 UXZ  H7   H  HCH2  0   0.226  -43.8774  37.0355  27.5312
 UXZ  H8   H  HCR6  0   0.241  -39.9115  39.5717  29.1237
 UXZ  H9   H  HCH3  0   0.264  -40.0039  42.4353  23.4281
 UXZ  H10  H  HCH3  0   0.236  -40.0933  40.6866  23.2352
 UXZ  H11  H  HCH3  0   0.234  -41.5165  41.5935  23.7637
 UXZ  H12  H  HCH3  0   0.221  -44.6457  23.5284  22.4658
 UXZ  H13  H  HCH3  0   0.227  -44.3954  24.5712  21.0714
 UXZ  H14  H  HCH3  0   0.221  -43.4367  23.1080  21.2527
 UXZ  H15  H  HCH3  0   0.219  -41.3900  24.2260  24.1662
 UXZ  H16  H  HCH3  0   0.220  -42.8917  23.3051  24.2645
 UXZ  H17  H  HCH3  0   0.220  -41.6884  22.8992  23.0409
 UXZ  H18  H  HCH2  0   0.216  -42.7184  26.2665  24.0743
 UXZ  H19  H  HCH2  0   0.221  -44.2955  25.4997  23.9713
 UXZ  H20  H  HCH2  0   0.240  -44.3039  27.8053  23.0962
 UXZ  H21  H  HCH2  0   0.185  -44.7907  26.6574  21.8620
 UXZ  H22  H  HCH2  0   0.204  -44.1378  28.3652  20.1852
 UXZ  H23  H  HCH2  0   0.238  -42.4535  28.8720  20.1536
 UXZ  H24  H  HCR6  0   0.245  -45.7387  29.6902  21.3618
 UXZ  H25  H  HCR6  0   0.242  -41.5920  30.2787  22.1846
 UXZ  H26  H  HCR6  0   0.258  -42.1194  32.1875  23.5677
 UXZ  H27  H  HCH2  0   0.264  -42.1432  37.5224  24.1917
 UXZ  H28  H  HCH2  0   0.231  -43.7595  37.6237  24.8644
 UXZ  H29  H  HCH2  0   0.255  -43.6853  34.6174  27.8013
 UXZ  H30  H  HCH2  0   0.247  -42.1278  34.5894  26.9816
 UXZ  H31  H  HCR6  0   0.274  -41.5446  39.3251  24.6063
 UXZ  H32  H  H     0   0.285  -46.4055  33.6467  23.2996
 UXZ  H33  H  H     0   0.259  -46.5510  32.7058  24.7785
 UXZ  H34  H  HCH2  0   0.187  -43.0274  26.0582  20.0805
 UXZ  H35  H  HCH2  0   0.231  -41.4713  26.8604  20.2255
 UXZ  H36  H  HCH2  0   0.222  -41.3578  24.5139  21.0067
 UXZ  H37  H  HCH2  0   0.216  -40.9230  25.6632  22.2606
 UXZ  H39  H  HNH1  0   0.389  -39.4532  42.1495  25.6183
 UXZ  H40  H  HNR6  0   0.396  -45.3575  36.1874  26.1812
 UXZ  O33  O  O     0  -0.491  -47.3278  35.2257  25.1175
 UXZ  C01  C  CH3   0  -0.649  -43.8848  23.9407  21.7993

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
 UXZ  C07  C08  single    1.504  0.020  1.504
 UXZ  C07  N06  single    1.454  0.020  1.454
 UXZ  C34  N06  single    1.453  0.020  1.453
 UXZ  C34  C35  single    1.522  0.020  1.522
 UXZ  C08  C09  aromatic  1.386  0.020  1.386
 UXZ  C08  C11  aromatic  1.394  0.020  1.394
 UXZ  C01  C02  single    1.530  0.020  1.530
 UXZ  N06  C05  single    1.452  0.020  1.452
 UXZ  C09  C10  aromatic  1.390  0.020  1.390
 UXZ  C35  C02  single    1.533  0.020  1.533
 UXZ  C05  C04  single    1.521  0.020  1.521
 UXZ  C11  C12  aromatic  1.382  0.020  1.382
 UXZ  C10  C13  aromatic  1.399  0.020  1.399
 UXZ  C02  C04  single    1.533  0.020  1.533
 UXZ  C02  C03  single    1.526  0.020  1.526
 UXZ  C12  C13  aromatic  1.405  0.020  1.405
 UXZ  C13  N14  single    1.392  0.020  1.392
 UXZ  C28  N27  single    1.438  0.020  1.438
 UXZ  N14  C31  single    1.441  0.020  1.441
 UXZ  N14  C15  single    1.446  0.020  1.446
 UXZ  C31  C32  single    1.515  0.020  1.515
 UXZ  N27  C26  single    1.343  0.020  1.343
 UXZ  C17  C18  single    1.522  0.020  1.522
 UXZ  C17  C16  single    1.530  0.020  1.530
 UXZ  C18  N21  single    1.451  0.020  1.451
 UXZ  C32  O33  double    1.223  0.020  1.223
 UXZ  C32  N30  single    1.341  0.020  1.341
 UXZ  C29  C26  aromatic  1.398  0.020  1.398
 UXZ  C29  C22  aromatic  1.398  0.020  1.398
 UXZ  C15  C16  single    1.520  0.020  1.520
 UXZ  C26  N25  aromatic  1.347  0.020  1.347
 UXZ  C16  N30  single    1.458  0.020  1.458
 UXZ  C16  C19  single    1.527  0.020  1.527
 UXZ  N21  C22  single    1.364  0.020  1.364
 UXZ  N21  C20  single    1.455  0.020  1.455
 UXZ  C22  N23  aromatic  1.346  0.020  1.346
 UXZ  N25  C24  aromatic  1.316  0.020  1.316
 UXZ  C19  C20  single    1.520  0.020  1.520
 UXZ  N23  C24  aromatic  1.318  0.020  1.318
 UXZ  C10  H1   single    0.930  0.020  1.080
 UXZ  C15  H2   single    0.970  0.020  1.090
 UXZ  C15  H3   single    0.970  0.020  1.090
 UXZ  C17  H4   single    0.970  0.020  1.090
 UXZ  C17  H5   single    0.970  0.020  1.090
 UXZ  C20  H6   single    0.970  0.020  1.090
 UXZ  C20  H7   single    0.970  0.020  1.090
 UXZ  C24  H8   single    0.930  0.020  1.080
 UXZ  C28  H9   single    0.970  0.020  1.090
 UXZ  C28  H10  single    0.970  0.020  1.090
 UXZ  C28  H11  single    0.970  0.020  1.090
 UXZ  C01  H12  single    0.970  0.020  1.090
 UXZ  C01  H13  single    0.970  0.020  1.090
 UXZ  C01  H14  single    0.970  0.020  1.090
 UXZ  C03  H15  single    0.970  0.020  1.090
 UXZ  C03  H16  single    0.970  0.020  1.090
 UXZ  C03  H17  single    0.970  0.020  1.090
 UXZ  C04  H18  single    0.970  0.020  1.090
 UXZ  C04  H19  single    0.970  0.020  1.090
 UXZ  C05  H20  single    0.970  0.020  1.090
 UXZ  C05  H21  single    0.970  0.020  1.090
 UXZ  C07  H22  single    0.970  0.020  1.090
 UXZ  C07  H23  single    0.970  0.020  1.090
 UXZ  C09  H24  single    0.930  0.020  1.080
 UXZ  C11  H25  single    0.930  0.020  1.080
 UXZ  C12  H26  single    0.930  0.020  1.080
 UXZ  C18  H27  single    0.970  0.020  1.090
 UXZ  C18  H28  single    0.970  0.020  1.090
 UXZ  C19  H29  single    0.970  0.020  1.090
 UXZ  C19  H30  single    0.970  0.020  1.090
 UXZ  C29  H31  single    0.930  0.020  1.080
 UXZ  C31  H32  single    0.970  0.020  1.090
 UXZ  C31  H33  single    0.970  0.020  1.090
 UXZ  C34  H34  single    0.970  0.020  1.090
 UXZ  C34  H35  single    0.970  0.020  1.090
 UXZ  C35  H36  single    0.970  0.020  1.090
 UXZ  C35  H37  single    0.970  0.020  1.090
 UXZ  N27  H39  single    0.860  0.020  1.020
 UXZ  N30  H40  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
 UXZ  H1   C10  C09  118.05  3.000
 UXZ  H1   C10  C13  121.10  3.000
 UXZ  C09  C10  C13  120.85  3.000
 UXZ  N14  C13  C12  120.98  3.000
 UXZ  N14  C13  C10  121.79  3.000
 UXZ  C12  C13  C10  117.20  3.000
 UXZ  H3   C15  H2   106.91  3.000
 UXZ  H3   C15  N14  110.89  3.000
 UXZ  H2   C15  N14  111.03  3.000
 UXZ  H3   C15  C16  108.38  3.000
 UXZ  H2   C15  C16  109.52  3.000
 UXZ  N14  C15  C16  110.03  3.000
 UXZ  H5   C17  H4   107.29  3.000
 UXZ  H5   C17  C18  108.77  3.000
 UXZ  H4   C17  C18  108.76  3.000
 UXZ  H5   C17  C16  108.74  3.000
 UXZ  H4   C17  C16  110.40  3.000
 UXZ  C18  C17  C16  112.73  3.000
 UXZ  H7   C20  H6   106.17  3.000
 UXZ  H7   C20  N21  109.85  3.000
 UXZ  H6   C20  N21  109.06  3.000
 UXZ  H7   C20  C19  110.53  3.000
 UXZ  H6   C20  C19  109.14  3.000
 UXZ  N21  C20  C19  111.92  3.000
 UXZ  N23  C22  N21  116.65  3.000
 UXZ  N23  C22  C29  120.37  3.000
 UXZ  N21  C22  C29  122.98  3.000
 UXZ  H8   C24  N25  115.84  3.000
 UXZ  H8   C24  N23  115.70  3.000
 UXZ  N25  C24  N23  128.46  3.000
 UXZ  N27  C26  N25  116.18  3.000
 UXZ  N25  C26  C29  121.63  3.000
 UXZ  N27  C26  C29  122.20  3.000
 UXZ  H11  C28  H10  108.03  3.000
 UXZ  H11  C28  H9   108.01  3.000
 UXZ  H10  C28  H9   107.92  3.000
 UXZ  H11  C28  N27  112.24  3.000
 UXZ  H10  C28  N27  111.90  3.000
 UXZ  H9   C28  N27  108.59  3.000
 UXZ  C35  C02  C04  107.51  3.000
 UXZ  C04  C02  C03  109.73  3.000
 UXZ  C35  C02  C03  109.64  3.000
 UXZ  C03  C02  C01  108.59  3.000
 UXZ  C04  C02  C01  110.63  3.000
 UXZ  C35  C02  C01  110.73  3.000
 UXZ  H17  C03  H16  107.62  3.000
 UXZ  H17  C03  H15  107.78  3.000
 UXZ  H16  C03  H15  107.69  3.000
 UXZ  H17  C03  C02  111.06  3.000
 UXZ  H16  C03  C02  111.19  3.000
 UXZ  H15  C03  C02  111.32  3.000
 UXZ  H19  C04  H18  106.71  3.000
 UXZ  H19  C04  C05  109.13  3.000
 UXZ  H18  C04  C05  108.38  3.000
 UXZ  H19  C04  C02  110.13  3.000
 UXZ  H18  C04  C02  109.12  3.000
 UXZ  C05  C04  C02  113.15  3.000
 UXZ  H21  C05  H20  106.01  3.000
 UXZ  H21  C05  N06  111.30  3.000
 UXZ  H20  C05  N06  108.86  3.000
 UXZ  H21  C05  C04  110.31  3.000
 UXZ  H20  C05  C04  108.85  3.000
 UXZ  N06  C05  C04  111.32  3.000
 UXZ  H23  C07  H22  106.32  3.000
 UXZ  H23  C07  N06  107.51  3.000
 UXZ  H22  C07  N06  111.69  3.000
 UXZ  H23  C07  C08  109.53  3.000
 UXZ  H22  C07  C08  109.29  3.000
 UXZ  N06  C07  C08  112.30  3.000
 UXZ  C11  C08  C09  117.16  3.000
 UXZ  C11  C08  C07  120.93  3.000
 UXZ  C09  C08  C07  121.88  3.000
 UXZ  H24  C09  C08  119.49  3.000
 UXZ  H24  C09  C10  118.55  3.000
 UXZ  C08  C09  C10  121.94  3.000
 UXZ  H25  C11  C12  118.70  3.000
 UXZ  H25  C11  C08  119.56  3.000
 UXZ  C12  C11  C08  121.73  3.000
 UXZ  H26  C12  C11  118.30  3.000
 UXZ  H26  C12  C13  120.61  3.000
 UXZ  C11  C12  C13  121.08  3.000
 UXZ  N30  C16  C19  109.94  3.000
 UXZ  C19  C16  C17  107.73  3.000
 UXZ  N30  C16  C17  110.80  3.000
 UXZ  C19  C16  C15  109.57  3.000
 UXZ  N30  C16  C15  107.47  3.000
 UXZ  C17  C16  C15  111.33  3.000
 UXZ  H28  C18  H27  106.69  3.000
 UXZ  H28  C18  N21  110.78  3.000
 UXZ  H27  C18  N21  109.65  3.000
 UXZ  H28  C18  C17  110.84  3.000
 UXZ  H27  C18  C17  107.26  3.000
 UXZ  N21  C18  C17  111.44  3.000
 UXZ  H30  C19  H29  107.29  3.000
 UXZ  H30  C19  C16  107.92  3.000
 UXZ  H29  C19  C16  110.38  3.000
 UXZ  H30  C19  C20  109.14  3.000
 UXZ  H29  C19  C20  108.90  3.000
 UXZ  C16  C19  C20  113.04  3.000
 UXZ  H31  C29  C26  120.22  3.000
 UXZ  H31  C29  C22  122.43  3.000
 UXZ  C26  C29  C22  117.33  3.000
 UXZ  H33  C31  H32  106.61  3.000
 UXZ  H33  C31  N14  112.56  3.000
 UXZ  H32  C31  N14  110.02  3.000
 UXZ  H33  C31  C32  106.33  3.000
 UXZ  H32  C31  C32  106.16  3.000
 UXZ  N14  C31  C32  114.65  3.000
 UXZ  O33  C32  N30  122.81  3.000
 UXZ  N30  C32  C31  118.09  3.000
 UXZ  O33  C32  C31  119.08  3.000
 UXZ  H35  C34  H34  106.14  3.000
 UXZ  H35  C34  N06  108.36  3.000
 UXZ  H34  C34  N06  111.61  3.000
 UXZ  H35  C34  C35  109.16  3.000
 UXZ  H34  C34  C35  110.06  3.000
 UXZ  N06  C34  C35  111.33  3.000
 UXZ  H37  C35  H36  106.60  3.000
 UXZ  H37  C35  C34  108.52  3.000
 UXZ  H36  C35  C34  109.27  3.000
 UXZ  H37  C35  C02  109.05  3.000
 UXZ  H36  C35  C02  110.19  3.000
 UXZ  C34  C35  C02  113.00  3.000
 UXZ  C34  N06  C07  111.14  3.000
 UXZ  C34  N06  C05  111.30  3.000
 UXZ  C07  N06  C05  111.88  3.000
 UXZ  C31  N14  C15  112.31  3.000
 UXZ  C15  N14  C13  119.98  3.000
 UXZ  C31  N14  C13  117.79  3.000
 UXZ  C18  N21  C22  120.84  3.000
 UXZ  C22  N21  C20  119.48  3.000
 UXZ  C18  N21  C20  114.89  3.000
 UXZ  C24  N23  C22  116.73  3.000
 UXZ  C26  N25  C24  115.47  3.000
 UXZ  H39  N27  C28  118.87  3.000
 UXZ  H39  N27  C26  116.52  3.000
 UXZ  C28  N27  C26  124.37  3.000
 UXZ  H40  N30  C32  115.20  3.000
 UXZ  H40  N30  C16  118.73  3.000
 UXZ  C32  N30  C16  125.90  3.000
 UXZ  H14  C01  H13  107.40  3.000
 UXZ  H14  C01  H12  107.66  3.000
 UXZ  H13  C01  H12  107.43  3.000
 UXZ  H14  C01  C02  110.72  3.000
 UXZ  H13  C01  C02  112.75  3.000
 UXZ  H12  C01  C02  110.67  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
 UXZ  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 UXZ  CONST_02  C11  C12  C13  C10     0.00   0.0  0
 UXZ  CONST_03  C08  C09  C10  C13     0.00   0.0  0
 UXZ  CONST_04  C08  C11  C12  C13     0.00   0.0  0
 UXZ  CONST_05  N25  C26  C29  C22     0.00   0.0  0
 UXZ  CONST_06  N25  C24  N23  C22     0.00   0.0  0
 UXZ  CONST_07  C29  C26  N25  C24     0.00   0.0  0
 UXZ  CONST_08  C29  C22  N23  C24     0.00   0.0  0
 UXZ  CONST_09  N23  C22  C29  C26     0.00   0.0  0
 UXZ  CONST_10  N23  C24  N25  C26     0.00   0.0  0
 UXZ  CONST_11  C12  C11  C08  C09     0.00   0.0  0
 UXZ  CONST_12  C12  C13  C10  C09     0.00   0.0  0
 UXZ  CONST_13  N21  C22  N23  C24   180.00   0.0  0
 UXZ  CONST_14  N21  C22  C29  C26   180.00   0.0  0
 UXZ  CONST_15  N14  C13  C10  C09   180.00   0.0  0
 UXZ  CONST_16  N14  C13  C12  C11   180.00   0.0  0
 UXZ  CONST_17  C31  C32  N30  C16     0.00   0.0  0
 UXZ  CONST_18  C07  C08  C09  C10   180.00   0.0  0
 UXZ  CONST_19  N27  C26  C29  C22   180.00   0.0  0
 UXZ  CONST_20  N27  C26  N25  C24   180.00   0.0  0
 UXZ  CONST_21  C12  C11  C08  C07   180.00   0.0  0
 UXZ  CONST_22  O33  C32  N30  C16   180.00   0.0  0
 UXZ  CONST_23  H26  C12  C13  C10   180.00   0.0  0
 UXZ  CONST_24  H24  C09  C10  C13   180.00   0.0  0
 UXZ  CONST_25  H25  C11  C12  C13   180.00   0.0  0
 UXZ  CONST_26  H8   C24  N23  C22   180.00   0.0  0
 UXZ  CONST_27  H8   C24  N25  C26   180.00   0.0  0
 UXZ  CONST_28  H1   C10  C09  C08   180.00   0.0  0
 UXZ  CONST_29  H26  C12  C11  C08   180.00   0.0  0
 UXZ  CONST_30  H25  C11  C08  C09   180.00   0.0  0
 UXZ  CONST_31  H24  C09  C08  C11   180.00   0.0  0
 UXZ  CONST_32  H1   C10  C13  C12   180.00   0.0  0
 UXZ  CONST_33  H1   C10  C13  N14     0.00   0.0  0
 UXZ  CONST_34  H26  C12  C13  N14     0.00   0.0  0
 UXZ  CONST_35  H31  C29  C22  N21     0.00   0.0  0
 UXZ  CONST_36  H31  C29  C22  N23   180.00   0.0  0
 UXZ  CONST_37  H31  C29  C26  N25   180.00   0.0  0
 UXZ  CONST_38  H40  N30  C32  C31   180.00   0.0  0
 UXZ  CONST_39  C29  C26  N27  C28     0.00   0.0  0
 UXZ  CONST_40  N25  C26  N27  C28   180.00   0.0  0
 UXZ  CONST_41  H39  N27  C26  C29   180.00   0.0  0
 UXZ  CONST_42  H39  N27  C26  N25     0.00   0.0  0
 UXZ  CONST_43  H40  N30  C32  O33     0.00   0.0  0
 UXZ  Var_01    C31  N14  C13  C10     0.31  30.0  2
 UXZ  Var_02    C15  N14  C13  C10   143.39  30.0  2
 UXZ  Var_03    C32  C31  N14  C13  -174.44  30.0  1
 UXZ  Var_04    C16  C15  N14  C13   150.65  30.0  1
 UXZ  Var_05    C12  C13  N14  C15   -38.60  30.0  1
 UXZ  Var_06    C32  C31  N14  C15    39.79  30.0  1
 UXZ  Var_07    C18  C17  C16  C15  -174.41  30.0  3
 UXZ  Var_08    C32  N30  C16  C15   -25.52  30.0  1
 UXZ  Var_09    C20  C19  C16  C15   174.70  30.0  3
 UXZ  Var_10    C22  N21  C18  C17   151.87  30.0  1
 UXZ  Var_11    C20  N21  C18  C17   -52.79  30.0  1
 UXZ  Var_12    N14  C15  C16  C17   -66.97  30.0  1
 UXZ  Var_13    C32  N30  C16  C17    96.32  30.0  1
 UXZ  Var_14    C20  C19  C16  C17    53.44  30.0  3
 UXZ  Var_15    C29  C22  N21  C20  -157.51  30.0  2
 UXZ  Var_16    N23  C22  N21  C20    23.07  30.0  2
 UXZ  Var_17    N30  C16  C19  C20   -67.40  30.0  3
 UXZ  Var_18    C19  C20  N21  C22  -152.23  30.0  1
 UXZ  Var_19    N06  C34  C35  C02    56.26  30.0  1
 UXZ  Var_20    N06  C05  C04  C02   -56.09  30.0  1
 UXZ  Var_21    C34  N06  C05  C04    58.30  30.0  1
 UXZ  Var_22    C34  C35  C02  C04   -51.24  30.0  1
 UXZ  Var_23    C35  C34  N06  C05   -58.42  30.0  1
 UXZ  Var_24    C35  C02  C04  C05    51.21  30.0  1
 UXZ  Var_25    C31  N14  C13  C12   178.32  30.0  2
 UXZ  Var_26    N21  C18  C17  C16    54.48  30.0  1
 UXZ  Var_27    C31  N14  C15  C16   -64.41  30.0  1
 UXZ  Var_28    N21  C20  C19  C16   -52.88  30.0  1
 UXZ  Var_29    N30  C16  C17  C18    66.04  30.0  3
 UXZ  Var_30    C19  C16  C17  C18   -54.25  30.0  3
 UXZ  Var_31    C29  C22  N21  C18    -3.28  30.0  2
 UXZ  Var_32    N23  C22  N21  C18   177.30  30.0  2
 UXZ  Var_33    C19  C20  N21  C18    52.06  30.0  1
 UXZ  Var_34    N14  C15  C16  C19   173.96  30.0  1
 UXZ  Var_35    C32  N30  C16  C19  -144.71  30.0  1
 UXZ  Var_36    N30  C32  C31  N14    -8.97  30.0  1
 UXZ  Var_37    N30  C16  C15  N14    54.53  30.0  1
 UXZ  Var_38    C34  C35  C02  C01    69.72  30.0  1
 UXZ  Var_39    C05  C04  C02  C01   -69.81  30.0  1
 UXZ  Var_40    C34  C35  C02  C03  -170.48  30.0  1
 UXZ  Var_41    C05  C04  C02  C03   170.39  30.0  1
 UXZ  Var_42    C07  N06  C05  C04  -176.69  30.0  1
 UXZ  Var_43    C08  C07  N06  C05    65.54  30.0  1
 UXZ  Var_44    C35  C34  N06  C07   176.15  30.0  1
 UXZ  Var_45    C34  N06  C07  C08  -169.37  30.0  3
 UXZ  Var_46    N06  C07  C08  C09  -106.93  30.0  1
 UXZ  Var_47    N06  C07  C08  C11    71.18  30.0  1
 UXZ  Var_48    O33  C32  C31  N14   172.44  30.0  1
 UXZ  Var_49    H32  C31  N14  C13   -54.88  30.0  1
 UXZ  Var_50    H33  C31  N14  C13    63.85  30.0  1
 UXZ  Var_51    H2   C15  N14  C13   -87.94  30.0  1
 UXZ  Var_52    H3   C15  N14  C13    30.77  30.0  1
 UXZ  Var_53    H32  C31  N14  C15   159.34  30.0  1
 UXZ  Var_54    H33  C31  N14  C15   -81.92  30.0  1
 UXZ  Var_55    H4   C17  C16  C15    63.73  30.0  3
 UXZ  Var_56    H5   C17  C16  C15   -53.72  30.0  3
 UXZ  Var_57    H40  N30  C16  C15   159.47  30.0  1
 UXZ  Var_58    H29  C19  C16  C15   -63.06  30.0  3
 UXZ  Var_59    H30  C19  C16  C15    53.91  30.0  3
 UXZ  Var_60    H2   C15  C16  C17   170.72  30.0  1
 UXZ  Var_61    H3   C15  C16  C17    54.43  30.0  1
 UXZ  Var_62    H40  N30  C16  C17   -78.70  30.0  1
 UXZ  Var_63    H29  C19  C16  C17   175.68  30.0  3
 UXZ  Var_64    H30  C19  C16  C17   -67.36  30.0  3
 UXZ  Var_65    H27  C18  N21  C20  -171.38  30.0  1
 UXZ  Var_66    H28  C18  N21  C20    71.12  30.0  1
 UXZ  Var_67    H27  C18  N21  C22    33.28  30.0  1
 UXZ  Var_68    H28  C18  N21  C22   -84.22  30.0  1
 UXZ  Var_69    H6   C20  N21  C22   -31.37  30.0  1
 UXZ  Var_70    H7   C20  N21  C22    84.60  30.0  1
 UXZ  Var_71    H34  C34  C35  C02   -68.04  30.0  1
 UXZ  Var_72    H35  C34  C35  C02   175.84  30.0  1
 UXZ  Var_73    H20  C05  C04  C02  -176.09  30.0  1
 UXZ  Var_74    H21  C05  C04  C02    67.99  30.0  1
 UXZ  Var_75    H36  C35  C02  C04  -173.80  30.0  1
 UXZ  Var_76    H37  C35  C02  C04    69.52  30.0  1
 UXZ  Var_77    H34  C34  N06  C05    65.00  30.0  1
 UXZ  Var_78    H35  C34  N06  C05  -178.48  30.0  1
 UXZ  Var_79    H27  C18  C17  C16   174.49  30.0  1
 UXZ  Var_80    H28  C18  C17  C16   -69.40  30.0  1
 UXZ  Var_81    H6   C20  C19  C16  -173.69  30.0  1
 UXZ  Var_82    H7   C20  C19  C16    69.91  30.0  1
 UXZ  Var_83    H6   C20  N21  C18   172.92  30.0  1
 UXZ  Var_84    H7   C20  N21  C18   -71.11  30.0  1
 UXZ  Var_85    H4   C17  C16  C19  -176.10  30.0  3
 UXZ  Var_86    H5   C17  C16  C19    66.44  30.0  3
 UXZ  Var_87    H2   C15  C16  C19    51.65  30.0  1
 UXZ  Var_88    H3   C15  C16  C19   -64.65  30.0  1
 UXZ  Var_89    H40  N30  C16  C19    40.28  30.0  1
 UXZ  Var_90    H2   C15  N14  C31    57.00  30.0  1
 UXZ  Var_91    H3   C15  N14  C31   175.71  30.0  1
 UXZ  Var_92    H20  C05  N06  C34   178.29  30.0  1
 UXZ  Var_93    H21  C05  N06  C34   -65.22  30.0  1
 UXZ  Var_94    H18  C04  C02  C35   -69.54  30.0  1
 UXZ  Var_95    H19  C04  C02  C35   173.65  30.0  1
 UXZ  Var_96    H36  C35  C34  N06   179.33  30.0  1
 UXZ  Var_97    H37  C35  C34  N06   -64.80  30.0  1
 UXZ  Var_98    H18  C04  C05  N06    65.07  30.0  1
 UXZ  Var_99    H19  C04  C05  N06  -179.08  30.0  1
 UXZ  Var_100   H4   C17  C18  N21   177.25  30.0  1
 UXZ  Var_101   H5   C17  C18  N21   -66.21  30.0  1
 UXZ  Var_102   H29  C19  C20  N21  -175.94  30.0  1
 UXZ  Var_103   H30  C19  C20  N21    67.23  30.0  1
 UXZ  Var_104   H32  C31  C32  N30  -130.64  30.0  1
 UXZ  Var_105   H33  C31  C32  N30   116.09  30.0  1
 UXZ  Var_106   H4   C17  C16  N30   -55.81  30.0  3
 UXZ  Var_107   H5   C17  C16  N30  -173.26  30.0  3
 UXZ  Var_108   H2   C15  C16  N30   -67.78  30.0  1
 UXZ  Var_109   H3   C15  C16  N30   175.93  30.0  1
 UXZ  Var_110   H29  C19  C16  N30    54.84  30.0  3
 UXZ  Var_111   H30  C19  C16  N30   171.80  30.0  3
 UXZ  Var_112   H36  C35  C02  C01   -52.84  30.0  1
 UXZ  Var_113   H37  C35  C02  C01  -169.51  30.0  1
 UXZ  Var_114   H18  C04  C02  C01   169.44  30.0  1
 UXZ  Var_115   H19  C04  C02  C01    52.62  30.0  1
 UXZ  Var_116   H36  C35  C02  C03    66.96  30.0  1
 UXZ  Var_117   H37  C35  C02  C03   -49.72  30.0  1
 UXZ  Var_118   H18  C04  C02  C03    49.65  30.0  1
 UXZ  Var_119   H19  C04  C02  C03   -67.17  30.0  1
 UXZ  Var_120   H12  C01  C02  C04   -60.26  30.0  3
 UXZ  Var_121   H13  C01  C02  C04    60.10  30.0  3
 UXZ  Var_122   H14  C01  C02  C04  -179.56  30.0  3
 UXZ  Var_123   H15  C03  C02  C04   -59.02  30.0  3
 UXZ  Var_124   H16  C03  C02  C04    61.06  30.0  3
 UXZ  Var_125   H17  C03  C02  C04  -179.13  30.0  3
 UXZ  Var_126   H22  C07  N06  C05   -57.65  30.0  1
 UXZ  Var_127   H23  C07  N06  C05  -173.92  30.0  1
 UXZ  Var_128   H34  C34  N06  C07   -60.43  30.0  1
 UXZ  Var_129   H35  C34  N06  C07    56.10  30.0  1
 UXZ  Var_130   H20  C05  N06  C07   -56.70  30.0  1
 UXZ  Var_131   H21  C05  N06  C07    59.79  30.0  1
 UXZ  Var_132   H22  C07  C08  C09    17.60  30.0  1
 UXZ  Var_133   H23  C07  C08  C09   133.70  30.0  1
 UXZ  Var_134   H22  C07  C08  C11  -164.30  30.0  1
 UXZ  Var_135   H23  C07  C08  C11   -48.19  30.0  1
 UXZ  Var_136   H22  C07  N06  C34    67.45  30.0  1
 UXZ  Var_137   H23  C07  N06  C34   -48.82  30.0  1
 UXZ  Var_138   H12  C01  C02  C35  -179.36  30.0  3
 UXZ  Var_139   H13  C01  C02  C35   -59.00  30.0  3
 UXZ  Var_140   H14  C01  C02  C35    61.34  30.0  3
 UXZ  Var_141   H15  C03  C02  C35    58.85  30.0  3
 UXZ  Var_142   H16  C03  C02  C35   178.93  30.0  3
 UXZ  Var_143   H17  C03  C02  C35   -61.26  30.0  3
 UXZ  Var_144   H32  C31  C32  O33    50.76  30.0  1
 UXZ  Var_145   H33  C31  C32  O33   -62.51  30.0  1
 UXZ  Var_146   H9   C28  N27  C26   178.86  30.0  3
 UXZ  Var_147   H10  C28  N27  C26   -62.13  30.0  3
 UXZ  Var_148   H11  C28  N27  C26    59.52  30.0  3
 UXZ  Var_149   H15  C03  C02  C01   179.94  30.0  3
 UXZ  Var_150   H16  C03  C02  C01   -59.97  30.0  3
 UXZ  Var_151   H17  C03  C02  C01    59.84  30.0  3
 UXZ  Var_152   H12  C01  C02  C03    60.22  30.0  3
 UXZ  Var_153   H13  C01  C02  C03  -179.43  30.0  3
 UXZ  Var_154   H14  C01  C02  C03   -59.08  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
 UXZ  plan-1  C10  0.020
 UXZ  plan-1  C13  0.020
 UXZ  plan-1  C07  0.020
 UXZ  plan-1  C08  0.020
 UXZ  plan-1  C09  0.020
 UXZ  plan-1  C11  0.020
 UXZ  plan-1  C12  0.020
 UXZ  plan-1  N14  0.020
 UXZ  plan-1  H1   0.020
 UXZ  plan-1  H24  0.020
 UXZ  plan-1  H25  0.020
 UXZ  plan-1  H26  0.020
 UXZ  plan-2  C22  0.020
 UXZ  plan-2  C24  0.020
 UXZ  plan-2  C26  0.020
 UXZ  plan-2  C29  0.020
 UXZ  plan-2  N21  0.020
 UXZ  plan-2  N23  0.020
 UXZ  plan-2  N25  0.020
 UXZ  plan-2  N27  0.020
 UXZ  plan-2  H8   0.020
 UXZ  plan-2  H31  0.020
 UXZ  plan-3  C26  0.020
 UXZ  plan-3  C28  0.020
 UXZ  plan-3  N27  0.020
 UXZ  plan-3  H39  0.020
 UXZ  plan-4  C16  0.020
 UXZ  plan-4  C31  0.020
 UXZ  plan-4  C32  0.020
 UXZ  plan-4  N30  0.020
 UXZ  plan-4  H40  0.020
 UXZ  plan-4  O33  0.020

