# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 02:19:35 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-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)cc4F
#
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
 UZE  UZE  "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  74  36  .  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_UZE
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
 UZE  C10  C  CR16  0  -0.307  -46.1603  31.5767  23.3767
 UZE  C17  C  CT    0   0.114  -44.3245  35.4589  25.5931
 UZE  C20  C  CH2   0  -0.412  -43.2491  36.0097  24.6424
 UZE  C21  C  CH2   0  -0.361  -41.8441  35.5692  25.0400
 UZE  C02  C  CT    0  -0.099  -41.5629  25.8358  22.8870
 UZE  C03  C  CH3   0  -0.637  -40.1280  25.4938  23.2805
 UZE  C04  C  CH2   0  -0.405  -41.5850  26.3495  21.4424
 UZE  C05  C  CH2   0  -0.284  -42.9189  26.9602  21.0419
 UZE  C07  C  CH2   0  -0.318  -44.4951  28.7062  21.5118
 UZE  C08  C  CR6   0   0.090  -44.7162  30.0124  22.2268
 UZE  C09  C  CR16  0  -0.319  -45.9573  30.3584  22.7378
 UZE  C11  C  CR16  0  -0.449  -43.6719  30.9278  22.3530
 UZE  C12  C  CR6   0   0.533  -43.8964  32.1366  22.9668
 UZE  C14  C  CR6   0   0.150  -45.1289  32.5014  23.5160
 UZE  C16  C  CH2   0  -0.310  -44.5713  33.9674  25.3758
 UZE  C18  C  CH2   0  -0.445  -43.9087  35.7164  27.0478
 UZE  C19  C  CH2   0  -0.346  -42.4751  35.2755  27.3334
 UZE  C23  C  CR6   0   0.558  -40.9548  37.0987  26.7504
 UZE  C25  C  CR16  0   0.053  -40.2745  38.5065  28.3938
 UZE  C27  C  CR6   0   0.517  -39.7483  39.1063  26.2876
 UZE  C29  C  CH3   0  -0.529  -39.1586  39.9044  24.0360
 UZE  C30  C  CR16  0  -0.517  -40.3859  37.9603  25.8066
 UZE  C32  C  CH2   0  -0.424  -46.6198  34.2717  24.2061
 UZE  C33  C  C     0   0.501  -46.6591  35.7038  24.6904
 UZE  C35  C  CH2   0  -0.284  -43.4060  27.5444  23.3121
 UZE  C36  C  CH2   0  -0.403  -42.0889  26.9557  23.7932
 UZE  F13  F  F     0  -0.313  -42.8840  33.0203  23.0317
 UZE  N06  N  NT    0  -0.415  -43.2919  28.0310  21.9483
 UZE  N15  N  NT    0  -0.509  -45.2758  33.7570  24.1235
 UZE  N22  N  NT    0  -0.472  -41.5560  35.9245  26.4151
 UZE  N24  N  N     0  -0.497  -40.8999  37.3940  28.0625
 UZE  N26  N  N     0  -0.483  -39.6901  39.3833  27.6056
 UZE  N28  N  NH1   0  -0.644  -39.1632  39.9980  25.4708
 UZE  N31  N  NH1   0  -0.631  -45.5822  36.1555  25.3496
 UZE  H1   H  HCR6  0   0.271  -47.1419  31.7974  23.7746
 UZE  H2   H  HCH2  0   0.242  -43.2931  37.1030  24.6617
 UZE  H3   H  HCH2  0   0.248  -43.4674  35.6999  23.6192
 UZE  H4   H  HCH2  0   0.259  -41.7383  34.4858  24.9512
 UZE  H5   H  HCH2  0   0.271  -41.1053  35.9906  24.3630
 UZE  H6   H  HCH3  0   0.221  -42.3923  24.2106  24.0606
 UZE  H7   H  HCH3  0   0.227  -43.4671  24.7413  22.7740
 UZE  H8   H  HCH3  0   0.221  -42.0478  23.7791  22.3855
 UZE  H9   H  HCH3  0   0.220  -40.0758  25.1441  24.3143
 UZE  H10  H  HCH3  0   0.220  -39.7211  24.7056  22.6429
 UZE  H11  H  HCH3  0   0.220  -39.4771  26.3662  23.1897
 UZE  H12  H  HCH2  0   0.223  -41.3352  25.5393  20.7506
 UZE  H13  H  HCH2  0   0.217  -40.8081  27.1126  21.3238
 UZE  H14  H  HCH2  0   0.233  -42.8363  27.3739  20.0332
 UZE  H15  H  HCH2  0   0.189  -43.6990  26.1804  20.9906
 UZE  H16  H  HCH2  0   0.249  -44.3967  28.9048  20.4396
 UZE  H17  H  HCH2  0   0.212  -45.3933  28.0753  21.6235
 UZE  H18  H  HCR6  0   0.251  -46.7847  29.6645  22.6532
 UZE  H19  H  HCR6  0   0.263  -42.6888  30.7009  21.9591
 UZE  H20  H  HCH2  0   0.248  -45.1568  33.5690  26.2191
 UZE  H21  H  HCH2  0   0.275  -43.6292  33.4245  25.3744
 UZE  H22  H  HCH2  0   0.247  -43.9866  36.7883  27.2584
 UZE  H23  H  HCH2  0   0.251  -44.5992  35.2095  27.7269
 UZE  H24  H  HCH2  0   0.251  -42.3678  34.1938  27.2157
 UZE  H25  H  HCH2  0   0.276  -42.2067  35.5153  28.3572
 UZE  H26  H  HCR6  0   0.241  -40.2379  38.7270  29.4575
 UZE  H27  H  HCH3  0   0.264  -38.6258  40.7617  23.6345
 UZE  H28  H  HCH3  0   0.235  -38.6523  39.0009  23.6882
 UZE  H29  H  HCH3  0   0.234  -40.1688  39.9079  23.6187
 UZE  H30  H  HCR6  0   0.272  -40.4377  37.7708  24.7464
 UZE  H31  H  HCH2  0   0.286  -47.0939  34.2425  23.2240
 UZE  H32  H  HCH2  0   0.254  -47.2609  33.6952  24.8932
 UZE  H33  H  HCH2  0   0.238  -43.6840  28.3768  23.9626
 UZE  H34  H  HCH2  0   0.191  -44.2168  26.8001  23.4033
 UZE  H35  H  HCH2  0   0.217  -41.3458  27.7593  23.8376
 UZE  H36  H  HCH2  0   0.222  -42.2097  26.5845  24.8154
 UZE  H38  H  HNH1  0   0.389  -38.7709  40.8151  25.9068
 UZE  H39  H  HNH1  0   0.390  -45.6212  37.1238  25.6399
 UZE  O34  O  O     0  -0.492  -47.6609  36.3824  24.5132
 UZE  C01  C  CH3   0  -0.647  -42.4204  24.5769  23.0319

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
 UZE  C07  N06  single    1.447  0.020  1.447
 UZE  C07  C08  single    1.505  0.020  1.505
 UZE  C05  C04  single    1.521  0.020  1.521
 UZE  C05  N06  single    1.452  0.020  1.452
 UZE  C04  C02  single    1.533  0.020  1.533
 UZE  N06  C35  single    1.453  0.020  1.453
 UZE  C08  C11  aromatic  1.394  0.020  1.394
 UZE  C08  C09  aromatic  1.386  0.020  1.386
 UZE  C01  C02  single    1.530  0.020  1.530
 UZE  C11  C12  aromatic  1.374  0.020  1.374
 UZE  C09  C10  aromatic  1.391  0.020  1.391
 UZE  C35  C36  single    1.521  0.020  1.521
 UZE  C02  C36  single    1.534  0.020  1.534
 UZE  C02  C03  single    1.527  0.020  1.527
 UZE  C12  F13  single    1.345  0.020  1.345
 UZE  C12  C14  aromatic  1.398  0.020  1.398
 UZE  C10  C14  aromatic  1.392  0.020  1.392
 UZE  C14  N15  single    1.403  0.020  1.403
 UZE  C29  N28  single    1.438  0.020  1.438
 UZE  N15  C32  single    1.442  0.020  1.442
 UZE  N15  C16  single    1.452  0.020  1.452
 UZE  C32  C33  single    1.512  0.020  1.512
 UZE  C20  C21  single    1.525  0.020  1.525
 UZE  C20  C17  single    1.537  0.020  1.537
 UZE  N28  C27  single    1.343  0.020  1.343
 UZE  C21  N22  single    1.449  0.020  1.449
 UZE  C33  O34  double    1.223  0.020  1.223
 UZE  C33  N31  single    1.341  0.020  1.341
 UZE  C16  C17  single    1.527  0.020  1.527
 UZE  C30  C27  aromatic  1.397  0.020  1.397
 UZE  C30  C23  aromatic  1.399  0.020  1.399
 UZE  C17  N31  single    1.458  0.020  1.458
 UZE  C17  C18  single    1.535  0.020  1.535
 UZE  C27  N26  aromatic  1.348  0.020  1.348
 UZE  N22  C23  single    1.361  0.020  1.361
 UZE  N22  C19  single    1.452  0.020  1.452
 UZE  C23  N24  aromatic  1.346  0.020  1.346
 UZE  N26  C25  aromatic  1.316  0.020  1.316
 UZE  C18  C19  single    1.527  0.020  1.527
 UZE  N24  C25  aromatic  1.319  0.020  1.319
 UZE  C10  H1   single    0.930  0.020  1.080
 UZE  C20  H2   single    0.970  0.020  1.090
 UZE  C20  H3   single    0.970  0.020  1.090
 UZE  C21  H4   single    0.970  0.020  1.090
 UZE  C21  H5   single    0.970  0.020  1.090
 UZE  C01  H6   single    0.970  0.020  1.090
 UZE  C01  H7   single    0.970  0.020  1.090
 UZE  C01  H8   single    0.970  0.020  1.090
 UZE  C03  H9   single    0.970  0.020  1.090
 UZE  C03  H10  single    0.970  0.020  1.090
 UZE  C03  H11  single    0.970  0.020  1.090
 UZE  C04  H12  single    0.970  0.020  1.090
 UZE  C04  H13  single    0.970  0.020  1.090
 UZE  C05  H14  single    0.970  0.020  1.090
 UZE  C05  H15  single    0.970  0.020  1.090
 UZE  C07  H16  single    0.970  0.020  1.090
 UZE  C07  H17  single    0.970  0.020  1.090
 UZE  C09  H18  single    0.930  0.020  1.080
 UZE  C11  H19  single    0.930  0.020  1.080
 UZE  C16  H20  single    0.970  0.020  1.090
 UZE  C16  H21  single    0.970  0.020  1.090
 UZE  C18  H22  single    0.970  0.020  1.090
 UZE  C18  H23  single    0.970  0.020  1.090
 UZE  C19  H24  single    0.970  0.020  1.090
 UZE  C19  H25  single    0.970  0.020  1.090
 UZE  C25  H26  single    0.930  0.020  1.080
 UZE  C29  H27  single    0.970  0.020  1.090
 UZE  C29  H28  single    0.970  0.020  1.090
 UZE  C29  H29  single    0.970  0.020  1.090
 UZE  C30  H30  single    0.930  0.020  1.080
 UZE  C32  H31  single    0.970  0.020  1.090
 UZE  C32  H32  single    0.970  0.020  1.090
 UZE  C35  H33  single    0.970  0.020  1.090
 UZE  C35  H34  single    0.970  0.020  1.090
 UZE  C36  H35  single    0.970  0.020  1.090
 UZE  C36  H36  single    0.970  0.020  1.090
 UZE  N28  H38  single    0.860  0.020  1.020
 UZE  N31  H39  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
 UZE  H1   C10  C14  120.00  3.000
 UZE  H1   C10  C09  118.70  3.000
 UZE  C14  C10  C09  121.31  3.000
 UZE  N31  C17  C18  108.17  3.000
 UZE  C18  C17  C16  110.03  3.000
 UZE  N31  C17  C16  107.66  3.000
 UZE  C18  C17  C20  109.66  3.000
 UZE  N31  C17  C20  109.20  3.000
 UZE  C16  C17  C20  112.02  3.000
 UZE  H3   C20  H2   106.99  3.000
 UZE  H3   C20  C21  110.29  3.000
 UZE  H2   C20  C21  108.73  3.000
 UZE  H3   C20  C17  109.76  3.000
 UZE  H2   C20  C17  108.59  3.000
 UZE  C21  C20  C17  112.31  3.000
 UZE  H5   C21  H4   105.55  3.000
 UZE  H5   C21  N22  111.15  3.000
 UZE  H4   C21  N22  107.52  3.000
 UZE  H5   C21  C20  110.59  3.000
 UZE  H4   C21  C20  110.77  3.000
 UZE  N22  C21  C20  111.08  3.000
 UZE  C36  C02  C04  107.88  3.000
 UZE  C36  C02  C03  109.49  3.000
 UZE  C04  C02  C03  109.35  3.000
 UZE  C03  C02  C01  108.54  3.000
 UZE  C36  C02  C01  110.65  3.000
 UZE  C04  C02  C01  110.91  3.000
 UZE  H11  C03  H10  107.80  3.000
 UZE  H11  C03  H9   107.81  3.000
 UZE  H10  C03  H9   107.66  3.000
 UZE  H11  C03  C02  111.09  3.000
 UZE  H10  C03  C02  111.18  3.000
 UZE  H9   C03  C02  111.13  3.000
 UZE  H13  C04  H12  106.59  3.000
 UZE  H13  C04  C05  108.29  3.000
 UZE  H12  C04  C05  109.33  3.000
 UZE  H13  C04  C02  108.98  3.000
 UZE  H12  C04  C02  110.14  3.000
 UZE  C05  C04  C02  113.28  3.000
 UZE  H15  C05  H14  106.12  3.000
 UZE  H15  C05  N06  111.61  3.000
 UZE  H14  C05  N06  108.44  3.000
 UZE  H15  C05  C04  110.39  3.000
 UZE  H14  C05  C04  109.19  3.000
 UZE  N06  C05  C04  110.93  3.000
 UZE  H17  C07  H16  106.03  3.000
 UZE  H17  C07  N06  112.30  3.000
 UZE  H16  C07  N06  107.78  3.000
 UZE  H17  C07  C08  109.18  3.000
 UZE  H16  C07  C08  108.72  3.000
 UZE  N06  C07  C08  112.56  3.000
 UZE  C11  C08  C09  118.25  3.000
 UZE  C09  C08  C07  121.55  3.000
 UZE  C11  C08  C07  120.17  3.000
 UZE  H18  C09  C08  119.69  3.000
 UZE  H18  C09  C10  119.05  3.000
 UZE  C08  C09  C10  121.26  3.000
 UZE  H19  C11  C12  119.67  3.000
 UZE  H19  C11  C08  120.62  3.000
 UZE  C12  C11  C08  119.71  3.000
 UZE  F13  C12  C14  118.24  3.000
 UZE  C14  C12  C11  123.30  3.000
 UZE  F13  C12  C11  118.45  3.000
 UZE  N15  C14  C12  119.74  3.000
 UZE  N15  C14  C10  124.08  3.000
 UZE  C12  C14  C10  116.15  3.000
 UZE  H21  C16  H20  106.32  3.000
 UZE  H21  C16  N15  110.29  3.000
 UZE  H20  C16  N15  110.49  3.000
 UZE  H21  C16  C17  110.35  3.000
 UZE  H20  C16  C17  109.28  3.000
 UZE  N15  C16  C17  110.04  3.000
 UZE  H23  C18  H22  106.83  3.000
 UZE  H23  C18  C19  110.05  3.000
 UZE  H22  C18  C19  108.27  3.000
 UZE  H23  C18  C17  109.87  3.000
 UZE  H22  C18  C17  109.10  3.000
 UZE  C19  C18  C17  112.53  3.000
 UZE  H25  C19  H24  107.21  3.000
 UZE  H25  C19  N22  109.95  3.000
 UZE  H24  C19  N22  108.18  3.000
 UZE  H25  C19  C18  110.17  3.000
 UZE  H24  C19  C18  110.96  3.000
 UZE  N22  C19  C18  110.29  3.000
 UZE  N24  C23  N22  116.58  3.000
 UZE  N24  C23  C30  120.40  3.000
 UZE  N22  C23  C30  123.01  3.000
 UZE  H26  C25  N26  115.85  3.000
 UZE  H26  C25  N24  115.66  3.000
 UZE  N26  C25  N24  128.49  3.000
 UZE  N28  C27  N26  116.06  3.000
 UZE  N26  C27  C30  121.67  3.000
 UZE  N28  C27  C30  122.27  3.000
 UZE  H29  C29  H28  108.02  3.000
 UZE  H29  C29  H27  108.04  3.000
 UZE  H28  C29  H27  107.92  3.000
 UZE  H29  C29  N28  112.20  3.000
 UZE  H28  C29  N28  111.90  3.000
 UZE  H27  C29  N28  108.61  3.000
 UZE  H30  C30  C27  120.31  3.000
 UZE  H30  C30  C23  122.39  3.000
 UZE  C27  C30  C23  117.30  3.000
 UZE  H32  C32  H31  107.12  3.000
 UZE  H32  C32  N15  113.03  3.000
 UZE  H31  C32  N15  110.12  3.000
 UZE  H32  C32  C33  106.29  3.000
 UZE  H31  C32  C33  107.60  3.000
 UZE  N15  C32  C33  112.37  3.000
 UZE  O34  C33  N31  122.83  3.000
 UZE  N31  C33  C32  117.10  3.000
 UZE  O34  C33  C32  120.02  3.000
 UZE  H34  C35  H33  106.11  3.000
 UZE  H34  C35  N06  111.16  3.000
 UZE  H33  C35  N06  108.89  3.000
 UZE  H34  C35  C36  110.42  3.000
 UZE  H33  C35  C36  109.09  3.000
 UZE  N06  C35  C36  111.02  3.000
 UZE  H36  C36  H35  106.61  3.000
 UZE  H36  C36  C35  109.34  3.000
 UZE  H35  C36  C35  108.44  3.000
 UZE  H36  C36  C02  110.01  3.000
 UZE  H35  C36  C02  109.09  3.000
 UZE  C35  C36  C02  113.13  3.000
 UZE  C35  N06  C07  111.98  3.000
 UZE  C35  N06  C05  111.06  3.000
 UZE  C07  N06  C05  111.69  3.000
 UZE  C32  N15  C16  110.56  3.000
 UZE  C16  N15  C14  116.90  3.000
 UZE  C32  N15  C14  116.23  3.000
 UZE  C23  N22  C19  120.61  3.000
 UZE  C19  N22  C21  111.38  3.000
 UZE  C23  N22  C21  122.22  3.000
 UZE  C25  N24  C23  116.70  3.000
 UZE  C27  N26  C25  115.44  3.000
 UZE  H38  N28  C29  118.96  3.000
 UZE  H38  N28  C27  116.46  3.000
 UZE  C29  N28  C27  124.40  3.000
 UZE  H39  N31  C33  115.62  3.000
 UZE  H39  N31  C17  116.27  3.000
 UZE  C33  N31  C17  127.87  3.000
 UZE  H8   C01  H7   107.31  3.000
 UZE  H8   C01  H6   107.68  3.000
 UZE  H7   C01  H6   107.34  3.000
 UZE  H8   C01  C02  110.71  3.000
 UZE  H7   C01  C02  113.04  3.000
 UZE  H6   C01  C02  110.53  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
 UZE  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 UZE  CONST_02  C11  C12  C14  C10     0.00   0.0  0
 UZE  CONST_03  C14  C12  C11  C08     0.00   0.0  0
 UZE  CONST_04  C14  C10  C09  C08     0.00   0.0  0
 UZE  CONST_05  C12  C11  C08  C09     0.00   0.0  0
 UZE  CONST_06  C12  C14  C10  C09     0.00   0.0  0
 UZE  CONST_07  N26  C27  C30  C23     0.00   0.0  0
 UZE  CONST_08  N26  C25  N24  C23     0.00   0.0  0
 UZE  CONST_09  C30  C27  N26  C25     0.00   0.0  0
 UZE  CONST_10  C30  C23  N24  C25     0.00   0.0  0
 UZE  CONST_11  N24  C23  C30  C27     0.00   0.0  0
 UZE  CONST_12  N24  C25  N26  C27     0.00   0.0  0
 UZE  CONST_13  N15  C14  C10  C09   180.00   0.0  0
 UZE  CONST_14  N15  C14  C12  C11   180.00   0.0  0
 UZE  CONST_15  N22  C23  N24  C25   180.00   0.0  0
 UZE  CONST_16  N22  C23  C30  C27   180.00   0.0  0
 UZE  CONST_17  C32  C33  N31  C17     0.00   0.0  0
 UZE  CONST_18  C07  C08  C09  C10   180.00   0.0  0
 UZE  CONST_19  F13  C12  C14  C10   180.00   0.0  0
 UZE  CONST_20  C12  C11  C08  C07   180.00   0.0  0
 UZE  CONST_21  F13  C12  C11  C08   180.00   0.0  0
 UZE  CONST_22  N28  C27  C30  C23   180.00   0.0  0
 UZE  CONST_23  N28  C27  N26  C25   180.00   0.0  0
 UZE  CONST_24  N15  C14  C12  F13     0.00   0.0  0
 UZE  CONST_25  O34  C33  N31  C17   180.00   0.0  0
 UZE  CONST_26  H1   C10  C09  C08   180.00   0.0  0
 UZE  CONST_27  H19  C11  C08  C09   180.00   0.0  0
 UZE  CONST_28  H18  C09  C08  C11   180.00   0.0  0
 UZE  CONST_29  H1   C10  C14  C12   180.00   0.0  0
 UZE  CONST_30  H19  C11  C12  C14   180.00   0.0  0
 UZE  CONST_31  H18  C09  C10  C14   180.00   0.0  0
 UZE  CONST_32  H26  C25  N24  C23   180.00   0.0  0
 UZE  CONST_33  H26  C25  N26  C27   180.00   0.0  0
 UZE  CONST_34  H1   C10  C14  N15     0.00   0.0  0
 UZE  CONST_35  H30  C30  C23  N22     0.00   0.0  0
 UZE  CONST_36  H30  C30  C23  N24   180.00   0.0  0
 UZE  CONST_37  H30  C30  C27  N26   180.00   0.0  0
 UZE  CONST_38  H39  N31  C33  C32   180.00   0.0  0
 UZE  CONST_39  C30  C27  N28  C29     0.00   0.0  0
 UZE  CONST_40  N26  C27  N28  C29   180.00   0.0  0
 UZE  CONST_41  H38  N28  C27  C30   180.00   0.0  0
 UZE  CONST_42  H38  N28  C27  N26     0.00   0.0  0
 UZE  CONST_43  H39  N31  C33  O34     0.00   0.0  0
 UZE  Var_01    C32  N15  C14  C10   -20.57  30.0  2
 UZE  Var_02    C16  N15  C14  C10   112.98  30.0  2
 UZE  Var_03    N22  C21  C20  C17   -54.90  30.0  1
 UZE  Var_04    C14  N15  C16  C17   155.76  30.0  1
 UZE  Var_05    C32  N15  C16  C17   -68.22  30.0  1
 UZE  Var_06    N22  C19  C18  C17    55.89  30.0  1
 UZE  Var_07    C23  N22  C21  C20   -92.19  30.0  1
 UZE  Var_08    C19  N22  C21  C20    61.08  30.0  1
 UZE  Var_09    N15  C16  C17  C20   -71.91  30.0  1
 UZE  Var_10    C33  N31  C17  C20   103.70  30.0  1
 UZE  Var_11    C19  C18  C17  C20   -49.35  30.0  3
 UZE  Var_12    C16  C17  C20  C21   -73.86  30.0  3
 UZE  Var_13    N31  C17  C20  C21   166.98  30.0  3
 UZE  Var_14    C18  C17  C20  C21    48.61  30.0  3
 UZE  Var_15    C30  C23  N22  C21    -9.99  30.0  2
 UZE  Var_16    N24  C23  N22  C21   171.50  30.0  2
 UZE  Var_17    C18  C19  N22  C21   -61.27  30.0  1
 UZE  Var_18    N06  C05  C04  C02    56.10  30.0  1
 UZE  Var_19    N06  C35  C36  C02   -56.17  30.0  1
 UZE  Var_20    C35  N06  C05  C04   -59.59  30.0  1
 UZE  Var_21    C35  C36  C02  C04    50.15  30.0  1
 UZE  Var_22    C36  C02  C04  C05   -50.18  30.0  1
 UZE  Var_23    C36  C35  N06  C05    59.70  30.0  1
 UZE  Var_24    C32  N15  C14  C12   157.30  30.0  2
 UZE  Var_25    C16  N15  C14  C12   -69.15  30.0  2
 UZE  Var_26    C33  C32  N15  C14  -171.77  30.0  1
 UZE  Var_27    C33  C32  N15  C16    51.88  30.0  1
 UZE  Var_28    C33  N31  C17  C16   -18.14  30.0  1
 UZE  Var_29    C19  C18  C17  C16    74.29  30.0  3
 UZE  Var_30    N15  C16  C17  C18   165.83  30.0  1
 UZE  Var_31    C33  N31  C17  C18  -137.01  30.0  1
 UZE  Var_32    C23  N22  C19  C18    92.49  30.0  1
 UZE  Var_33    C30  C23  N22  C19  -160.87  30.0  2
 UZE  Var_34    N24  C23  N22  C19    20.62  30.0  2
 UZE  Var_35    N31  C17  C18  C19  -168.36  30.0  3
 UZE  Var_36    N31  C33  C32  N15   -19.97  30.0  1
 UZE  Var_37    N31  C17  C16  N15    48.16  30.0  1
 UZE  Var_38    C05  C04  C02  C01    71.15  30.0  1
 UZE  Var_39    C35  C36  C02  C01   -71.33  30.0  1
 UZE  Var_40    C05  C04  C02  C03  -169.18  30.0  1
 UZE  Var_41    C35  C36  C02  C03   169.07  30.0  1
 UZE  Var_42    C07  N06  C05  C04   174.63  30.0  1
 UZE  Var_43    C08  C07  N06  C05  -165.98  30.0  1
 UZE  Var_44    C36  C35  N06  C07  -174.68  30.0  1
 UZE  Var_45    C35  N06  C07  C08    68.74  30.0  3
 UZE  Var_46    N06  C07  C08  C09  -134.24  30.0  1
 UZE  Var_47    N06  C07  C08  C11    47.78  30.0  1
 UZE  Var_48    O34  C33  C32  N15   162.39  30.0  1
 UZE  Var_49    H4   C21  C20  C17    64.53  30.0  1
 UZE  Var_50    H5   C21  C20  C17  -178.81  30.0  1
 UZE  Var_51    H24  C19  C18  C17   -63.97  30.0  1
 UZE  Var_52    H25  C19  C18  C17   177.46  30.0  1
 UZE  Var_53    H20  C16  C17  C20   166.61  30.0  1
 UZE  Var_54    H21  C16  C17  C20    50.03  30.0  1
 UZE  Var_55    H39  N31  C17  C20   -70.40  30.0  1
 UZE  Var_56    H22  C18  C17  C20    70.83  30.0  3
 UZE  Var_57    H23  C18  C17  C20  -172.36  30.0  3
 UZE  Var_58    H24  C19  N22  C21    60.25  30.0  1
 UZE  Var_59    H25  C19  N22  C21   177.03  30.0  1
 UZE  Var_60    H14  C05  C04  C02   175.54  30.0  1
 UZE  Var_61    H15  C05  C04  C02   -68.16  30.0  1
 UZE  Var_62    H33  C35  C36  C02  -176.17  30.0  1
 UZE  Var_63    H34  C35  C36  C02    67.59  30.0  1
 UZE  Var_64    H35  C36  C02  C04   -70.63  30.0  1
 UZE  Var_65    H36  C36  C02  C04   172.75  30.0  1
 UZE  Var_66    H33  C35  N06  C05   179.82  30.0  1
 UZE  Var_67    H34  C35  N06  C05   -63.63  30.0  1
 UZE  Var_68    H31  C32  N15  C14   -51.83  30.0  1
 UZE  Var_69    H32  C32  N15  C14    67.93  30.0  1
 UZE  Var_70    H20  C16  N15  C14   -83.48  30.0  1
 UZE  Var_71    H21  C16  N15  C14    33.78  30.0  1
 UZE  Var_72    H31  C32  N15  C16   171.82  30.0  1
 UZE  Var_73    H32  C32  N15  C16   -68.42  30.0  1
 UZE  Var_74    H2   C20  C17  C16   165.86  30.0  3
 UZE  Var_75    H3   C20  C17  C16    49.22  30.0  3
 UZE  Var_76    H39  N31  C17  C16   167.76  30.0  1
 UZE  Var_77    H22  C18  C17  C16  -165.52  30.0  3
 UZE  Var_78    H23  C18  C17  C16   -48.71  30.0  3
 UZE  Var_79    H2   C20  C17  C18   -71.66  30.0  3
 UZE  Var_80    H3   C20  C17  C18   171.69  30.0  3
 UZE  Var_81    H20  C16  C17  C18    44.34  30.0  1
 UZE  Var_82    H21  C16  C17  C18   -72.23  30.0  1
 UZE  Var_83    H39  N31  C17  C18    48.89  30.0  1
 UZE  Var_84    H4   C21  N22  C19   -60.27  30.0  1
 UZE  Var_85    H5   C21  N22  C19  -175.33  30.0  1
 UZE  Var_86    H4   C21  N22  C23   146.46  30.0  1
 UZE  Var_87    H5   C21  N22  C23    31.40  30.0  1
 UZE  Var_88    H24  C19  N22  C23  -145.99  30.0  1
 UZE  Var_89    H25  C19  N22  C23   -29.21  30.0  1
 UZE  Var_90    H20  C16  N15  C32    52.55  30.0  1
 UZE  Var_91    H21  C16  N15  C32   169.81  30.0  1
 UZE  Var_92    H14  C05  N06  C35  -179.48  30.0  1
 UZE  Var_93    H15  C05  N06  C35    63.97  30.0  1
 UZE  Var_94    H12  C04  C02  C36  -172.98  30.0  1
 UZE  Var_95    H13  C04  C02  C36    70.43  30.0  1
 UZE  Var_96    H12  C04  C05  N06   179.34  30.0  1
 UZE  Var_97    H13  C04  C05  N06   -64.90  30.0  1
 UZE  Var_98    H35  C36  C35  N06    64.98  30.0  1
 UZE  Var_99    H36  C36  C35  N06  -179.14  30.0  1
 UZE  Var_100   H2   C20  C21  N22    65.31  30.0  1
 UZE  Var_101   H3   C20  C21  N22  -177.68  30.0  1
 UZE  Var_102   H22  C18  C19  N22   -64.78  30.0  1
 UZE  Var_103   H23  C18  C19  N22   178.79  30.0  1
 UZE  Var_104   H31  C32  C33  N31  -141.36  30.0  1
 UZE  Var_105   H32  C32  C33  N31   104.15  30.0  1
 UZE  Var_106   H2   C20  C17  N31    46.70  30.0  3
 UZE  Var_107   H3   C20  C17  N31   -69.95  30.0  3
 UZE  Var_108   H20  C16  C17  N31   -73.32  30.0  1
 UZE  Var_109   H21  C16  C17  N31   170.10  30.0  1
 UZE  Var_110   H22  C18  C17  N31   -48.17  30.0  3
 UZE  Var_111   H23  C18  C17  N31    68.64  30.0  3
 UZE  Var_112   H12  C04  C02  C01   -51.65  30.0  1
 UZE  Var_113   H13  C04  C02  C01  -168.24  30.0  1
 UZE  Var_114   H35  C36  C02  C01   167.88  30.0  1
 UZE  Var_115   H36  C36  C02  C01    51.27  30.0  1
 UZE  Var_116   H12  C04  C02  C03    68.02  30.0  1
 UZE  Var_117   H13  C04  C02  C03   -48.57  30.0  1
 UZE  Var_118   H35  C36  C02  C03    48.29  30.0  1
 UZE  Var_119   H36  C36  C02  C03   -68.33  30.0  1
 UZE  Var_120   H6   C01  C02  C04   179.43  30.0  3
 UZE  Var_121   H7   C01  C02  C04   -60.23  30.0  3
 UZE  Var_122   H8   C01  C02  C04    60.20  30.0  3
 UZE  Var_123   H9   C03  C02  C04   178.79  30.0  3
 UZE  Var_124   H10  C03  C02  C04   -61.30  30.0  3
 UZE  Var_125   H11  C03  C02  C04    58.75  30.0  3
 UZE  Var_126   H16  C07  N06  C05   -46.10  30.0  1
 UZE  Var_127   H17  C07  N06  C05    70.31  30.0  1
 UZE  Var_128   H14  C05  N06  C07    54.74  30.0  1
 UZE  Var_129   H15  C05  N06  C07   -61.81  30.0  1
 UZE  Var_130   H33  C35  N06  C07   -54.56  30.0  1
 UZE  Var_131   H34  C35  N06  C07    61.99  30.0  1
 UZE  Var_132   H16  C07  C08  C09   106.43  30.0  1
 UZE  Var_133   H17  C07  C08  C09    -8.82  30.0  1
 UZE  Var_134   H16  C07  C08  C11   -71.55  30.0  1
 UZE  Var_135   H17  C07  C08  C11   173.20  30.0  1
 UZE  Var_136   H16  C07  N06  C35  -171.37  30.0  1
 UZE  Var_137   H17  C07  N06  C35   -54.96  30.0  1
 UZE  Var_138   H6   C01  C02  C36   -60.88  30.0  3
 UZE  Var_139   H7   C01  C02  C36    59.46  30.0  3
 UZE  Var_140   H8   C01  C02  C36   179.89  30.0  3
 UZE  Var_141   H9   C03  C02  C36    60.79  30.0  3
 UZE  Var_142   H10  C03  C02  C36  -179.30  30.0  3
 UZE  Var_143   H11  C03  C02  C36   -59.25  30.0  3
 UZE  Var_144   H31  C32  C33  O34    40.99  30.0  1
 UZE  Var_145   H32  C32  C33  O34   -73.49  30.0  1
 UZE  Var_146   H9   C03  C02  C01   -60.09  30.0  3
 UZE  Var_147   H10  C03  C02  C01    59.81  30.0  3
 UZE  Var_148   H11  C03  C02  C01   179.87  30.0  3
 UZE  Var_149   H6   C01  C02  C03    59.28  30.0  3
 UZE  Var_150   H7   C01  C02  C03   179.62  30.0  3
 UZE  Var_151   H8   C01  C02  C03   -59.95  30.0  3
 UZE  Var_152   H27  C29  N28  C27   179.38  30.0  3
 UZE  Var_153   H28  C29  N28  C27   -61.59  30.0  3
 UZE  Var_154   H29  C29  N28  C27    60.02  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
 UZE  plan-1  C27  0.020
 UZE  plan-1  C29  0.020
 UZE  plan-1  N28  0.020
 UZE  plan-1  H38  0.020
 UZE  plan-2  C10  0.020
 UZE  plan-2  C07  0.020
 UZE  plan-2  C08  0.020
 UZE  plan-2  C09  0.020
 UZE  plan-2  C11  0.020
 UZE  plan-2  C12  0.020
 UZE  plan-2  C14  0.020
 UZE  plan-2  F13  0.020
 UZE  plan-2  N15  0.020
 UZE  plan-2  H1   0.020
 UZE  plan-2  H18  0.020
 UZE  plan-2  H19  0.020
 UZE  plan-3  C23  0.020
 UZE  plan-3  C25  0.020
 UZE  plan-3  C27  0.020
 UZE  plan-3  C30  0.020
 UZE  plan-3  N22  0.020
 UZE  plan-3  N24  0.020
 UZE  plan-3  N26  0.020
 UZE  plan-3  N28  0.020
 UZE  plan-3  H26  0.020
 UZE  plan-3  H30  0.020
 UZE  plan-4  C17  0.020
 UZE  plan-4  C32  0.020
 UZE  plan-4  C33  0.020
 UZE  plan-4  N31  0.020
 UZE  plan-4  H39  0.020
 UZE  plan-4  O34  0.020

