# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 08:51:24 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(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)c4cc(F)c(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
 UZ5  UZ5  "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  74  37  .  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_UZ5
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
 UZ5  C13  C  CR6   0   0.515  -43.9402  31.8208  22.6781
 UZ5  C15  C  CR6   0   0.209  -45.2113  32.1879  23.1415
 UZ5  C17  C  CH2   0  -0.305  -44.6691  33.5308  25.1203
 UZ5  C20  C  CH2   0  -0.316  -43.5312  36.6494  27.0999
 UZ5  C21  C  CH2   0  -0.389  -43.5145  35.6520  24.3882
 UZ5  C22  C  CH2   0  -0.312  -43.2068  37.1055  24.7153
 UZ5  C24  C  CR6   0   0.575  -41.8312  38.2472  26.3928
 UZ5  C26  C  CR16  0   0.053  -40.6156  39.2891  28.0010
 UZ5  C28  C  CR6   0   0.519  -40.3828  40.0837  25.9071
 UZ5  C02  C  CT    0  -0.100  -42.9599  24.9916  22.4482
 UZ5  C03  C  CH3   0  -0.648  -44.0152  23.9981  21.9567
 UZ5  C04  C  CH2   0  -0.405  -42.2709  25.6813  21.2649
 UZ5  C05  C  CH2   0  -0.287  -43.1815  26.6491  20.5255
 UZ5  C07  C  CH2   0  -0.337  -44.4970  28.6400  20.7087
 UZ5  C08  C  CR6   0  -0.113  -44.7700  29.8588  21.5476
 UZ5  C09  C  CR6   0   0.545  -46.0242  30.2311  21.9857
 UZ5  C11  C  CR16  0  -0.516  -46.2607  31.3512  22.7653
 UZ5  C12  C  CR16  0  -0.433  -43.7179  30.6906  21.9320
 UZ5  C18  C  CT    0   0.058  -44.4760  35.0150  25.3936
 UZ5  C19  C  CH2   0  -0.424  -43.8751  35.2013  26.7863
 UZ5  C30  C  CH3   0  -0.530  -40.0702  41.0674  23.6735
 UZ5  C31  C  CR16  0  -0.531  -41.3003  39.1333  25.4500
 UZ5  C33  C  CH2   0  -0.429  -46.7563  33.8321  24.0036
 UZ5  C34  C  C     0   0.506  -46.8614  35.1924  24.6625
 UZ5  C36  C  CH2   0  -0.285  -44.4646  27.0486  22.5119
 UZ5  C37  C  CH2   0  -0.402  -43.5999  26.0855  23.3109
 UZ5  F10  F  F     0  -0.314  -47.0873  29.4713  21.6661
 UZ5  F14  F  F     0  -0.315  -42.8907  32.6157  22.9571
 UZ5  N06  N  NT    0  -0.411  -43.7108  27.6562  21.4291
 UZ5  N16  N  NT    0  -0.519  -45.4003  33.3551  23.8769
 UZ5  N23  N  NT    0  -0.498  -42.6985  37.2475  26.0673
 UZ5  N25  N  N     0  -0.501  -41.4844  38.3479  27.6895
 UZ5  N27  N  N     0  -0.481  -40.0323  40.1609  27.2057
 UZ5  N29  N  NH1   0  -0.644  -39.8079  40.9760  25.0843
 UZ5  N32  N  NH1   0  -0.632  -45.7878  35.6509  25.3237
 UZ5  H1   H  HCH2  0   0.254  -45.2172  33.0720  25.9573
 UZ5  H2   H  HCH2  0   0.279  -43.6965  33.0499  25.0752
 UZ5  H3   H  HCH2  0   0.279  -43.0048  36.6933  28.0478
 UZ5  H4   H  HCH2  0   0.226  -44.4474  37.2422  27.2300
 UZ5  H5   H  HCH2  0   0.251  -43.9269  35.5953  23.3798
 UZ5  H6   H  HCH2  0   0.236  -42.5784  35.0882  24.3933
 UZ5  H7   H  HCH2  0   0.265  -42.4592  37.4453  24.0033
 UZ5  H8   H  HCH2  0   0.231  -44.0945  37.7347  24.5668
 UZ5  H9   H  HCR6  0   0.241  -40.3464  39.3521  29.0522
 UZ5  H10  H  HCH3  0   0.220  -41.1474  24.9012  23.6500
 UZ5  H11  H  HCH3  0   0.220  -42.3805  23.7315  24.1239
 UZ5  H12  H  HCH3  0   0.220  -41.4295  23.4656  22.6627
 UZ5  H13  H  HCH3  0   0.222  -44.5103  23.5123  22.8002
 UZ5  H14  H  HCH3  0   0.227  -44.7893  24.4674  21.3494
 UZ5  H15  H  HCH3  0   0.222  -43.5539  23.2175  21.3475
 UZ5  H16  H  HCH2  0   0.223  -41.8894  24.9339  20.5627
 UZ5  H17  H  HCH2  0   0.217  -41.4031  26.2386  21.6335
 UZ5  H18  H  HCH2  0   0.234  -42.6086  27.1529  19.7422
 UZ5  H19  H  HCH2  0   0.191  -43.9897  26.0996  20.0128
 UZ5  H20  H  HCH2  0   0.253  -43.9209  28.9506  19.8328
 UZ5  H21  H  HCH2  0   0.222  -45.4361  28.2159  20.3233
 UZ5  H22  H  HCR6  0   0.294  -47.2758  31.5513  23.0799
 UZ5  H23  H  HCR6  0   0.279  -42.7089  30.4625  21.6097
 UZ5  H24  H  HCH2  0   0.255  -44.5606  34.8275  27.5500
 UZ5  H25  H  HCH2  0   0.246  -42.9658  34.5972  26.8407
 UZ5  H26  H  HCH3  0   0.264  -39.4619  41.8663  23.2590
 UZ5  H27  H  HCH3  0   0.235  -39.8140  40.1432  23.1502
 UZ5  H28  H  HCH3  0   0.234  -41.1178  41.2961  23.4615
 UZ5  H29  H  HCR6  0   0.274  -41.5862  39.1147  24.4111
 UZ5  H30  H  HCH2  0   0.292  -47.2180  33.9141  23.0182
 UZ5  H31  H  HCH2  0   0.261  -47.3885  33.1565  24.6018
 UZ5  H32  H  HCH2  0   0.238  -44.8220  27.8368  23.1789
 UZ5  H33  H  HCH2  0   0.190  -45.3641  26.5334  22.1319
 UZ5  H34  H  HCH2  0   0.217  -42.8082  26.6603  23.8030
 UZ5  H35  H  HCH2  0   0.223  -44.2031  25.6363  24.1055
 UZ5  H37  H  HNH1  0   0.389  -39.1879  41.6452  25.5083
 UZ5  H38  H  HNH1  0   0.397  -45.9043  36.5641  25.7415
 UZ5  O35  O  O     0  -0.489  -47.9198  35.8017  24.6131
 UZ5  C01  C  CH3   0  -0.637  -41.9208  24.2311  23.2679

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
 UZ5  C07  N06  single    1.451  0.020  1.451
 UZ5  C07  C08  single    1.505  0.020  1.505
 UZ5  C05  C04  single    1.521  0.020  1.521
 UZ5  C05  N06  single    1.453  0.020  1.453
 UZ5  C03  C02  single    1.530  0.020  1.530
 UZ5  C04  C02  single    1.533  0.020  1.533
 UZ5  N06  C36  single    1.452  0.020  1.452
 UZ5  F10  C09  single    1.345  0.020  1.345
 UZ5  C08  C09  aromatic  1.380  0.020  1.380
 UZ5  C08  C12  aromatic  1.395  0.020  1.395
 UZ5  C09  C11  aromatic  1.385  0.020  1.385
 UZ5  C12  C13  aromatic  1.372  0.020  1.372
 UZ5  C36  C37  single    1.521  0.020  1.521
 UZ5  C02  C37  single    1.533  0.020  1.533
 UZ5  C02  C01  single    1.526  0.020  1.526
 UZ5  C11  C15  aromatic  1.394  0.020  1.394
 UZ5  C13  C15  aromatic  1.402  0.020  1.402
 UZ5  C13  F14  single    1.346  0.020  1.346
 UZ5  C15  N16  single    1.392  0.020  1.392
 UZ5  C30  N29  single    1.438  0.020  1.438
 UZ5  N16  C33  single    1.443  0.020  1.443
 UZ5  N16  C17  single    1.453  0.020  1.453
 UZ5  C33  C34  single    1.515  0.020  1.515
 UZ5  C21  C22  single    1.521  0.020  1.521
 UZ5  C21  C18  single    1.530  0.020  1.530
 UZ5  N29  C28  single    1.343  0.020  1.343
 UZ5  C22  N23  single    1.451  0.020  1.451
 UZ5  C34  O35  double    1.222  0.020  1.222
 UZ5  C34  N32  single    1.342  0.020  1.342
 UZ5  C17  C18  single    1.521  0.020  1.521
 UZ5  C18  N32  single    1.459  0.020  1.459
 UZ5  C18  C19  single    1.528  0.020  1.528
 UZ5  C31  C28  aromatic  1.398  0.020  1.398
 UZ5  C31  C24  aromatic  1.399  0.020  1.399
 UZ5  C28  N27  aromatic  1.347  0.020  1.347
 UZ5  N23  C24  single    1.363  0.020  1.363
 UZ5  N23  C20  single    1.455  0.020  1.455
 UZ5  C24  N25  aromatic  1.346  0.020  1.346
 UZ5  C19  C20  single    1.521  0.020  1.521
 UZ5  N27  C26  aromatic  1.316  0.020  1.316
 UZ5  N25  C26  aromatic  1.318  0.020  1.318
 UZ5  C17  H1   single    0.970  0.020  1.090
 UZ5  C17  H2   single    0.970  0.020  1.090
 UZ5  C20  H3   single    0.970  0.020  1.090
 UZ5  C20  H4   single    0.970  0.020  1.090
 UZ5  C21  H5   single    0.970  0.020  1.090
 UZ5  C21  H6   single    0.970  0.020  1.090
 UZ5  C22  H7   single    0.970  0.020  1.090
 UZ5  C22  H8   single    0.970  0.020  1.090
 UZ5  C26  H9   single    0.930  0.020  1.080
 UZ5  C01  H10  single    0.970  0.020  1.090
 UZ5  C01  H11  single    0.970  0.020  1.090
 UZ5  C01  H12  single    0.970  0.020  1.090
 UZ5  C03  H13  single    0.970  0.020  1.090
 UZ5  C03  H14  single    0.970  0.020  1.090
 UZ5  C03  H15  single    0.970  0.020  1.090
 UZ5  C04  H16  single    0.970  0.020  1.090
 UZ5  C04  H17  single    0.970  0.020  1.090
 UZ5  C05  H18  single    0.970  0.020  1.090
 UZ5  C05  H19  single    0.970  0.020  1.090
 UZ5  C07  H20  single    0.970  0.020  1.090
 UZ5  C07  H21  single    0.970  0.020  1.090
 UZ5  C11  H22  single    0.930  0.020  1.080
 UZ5  C12  H23  single    0.930  0.020  1.080
 UZ5  C19  H24  single    0.970  0.020  1.090
 UZ5  C19  H25  single    0.970  0.020  1.090
 UZ5  C30  H26  single    0.970  0.020  1.090
 UZ5  C30  H27  single    0.970  0.020  1.090
 UZ5  C30  H28  single    0.970  0.020  1.090
 UZ5  C31  H29  single    0.930  0.020  1.080
 UZ5  C33  H30  single    0.970  0.020  1.090
 UZ5  C33  H31  single    0.970  0.020  1.090
 UZ5  C36  H32  single    0.970  0.020  1.090
 UZ5  C36  H33  single    0.970  0.020  1.090
 UZ5  C37  H34  single    0.970  0.020  1.090
 UZ5  C37  H35  single    0.970  0.020  1.090
 UZ5  N29  H37  single    0.860  0.020  1.020
 UZ5  N32  H38  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
 UZ5  F14  C13  C12  118.21  3.000
 UZ5  F14  C13  C15  118.94  3.000
 UZ5  C12  C13  C15  122.84  3.000
 UZ5  N16  C15  C11  122.92  3.000
 UZ5  N16  C15  C13  121.15  3.000
 UZ5  C11  C15  C13  115.86  3.000
 UZ5  H2   C17  H1   107.04  3.000
 UZ5  H2   C17  N16  111.19  3.000
 UZ5  H1   C17  N16  110.47  3.000
 UZ5  H2   C17  C18  109.02  3.000
 UZ5  H1   C17  C18  109.47  3.000
 UZ5  N16  C17  C18  109.60  3.000
 UZ5  H4   C20  H3   106.21  3.000
 UZ5  H4   C20  N23  109.84  3.000
 UZ5  H3   C20  N23  109.01  3.000
 UZ5  H4   C20  C19  110.45  3.000
 UZ5  H3   C20  C19  109.17  3.000
 UZ5  N23  C20  C19  111.99  3.000
 UZ5  H6   C21  H5   107.54  3.000
 UZ5  H6   C21  C18  108.69  3.000
 UZ5  H5   C21  C18  110.38  3.000
 UZ5  H6   C21  C22  108.58  3.000
 UZ5  H5   C21  C22  108.96  3.000
 UZ5  C18  C21  C22  112.55  3.000
 UZ5  H8   C22  H7   106.75  3.000
 UZ5  H8   C22  N23  110.67  3.000
 UZ5  H7   C22  N23  109.80  3.000
 UZ5  H8   C22  C21  110.79  3.000
 UZ5  H7   C22  C21  107.28  3.000
 UZ5  N23  C22  C21  111.38  3.000
 UZ5  N25  C24  N23  116.68  3.000
 UZ5  N25  C24  C31  120.27  3.000
 UZ5  N23  C24  C31  123.05  3.000
 UZ5  H9   C26  N27  115.86  3.000
 UZ5  H9   C26  N25  115.67  3.000
 UZ5  N27  C26  N25  128.48  3.000
 UZ5  N29  C28  N27  116.17  3.000
 UZ5  N27  C28  C31  121.66  3.000
 UZ5  N29  C28  C31  122.17  3.000
 UZ5  C37  C02  C04  107.51  3.000
 UZ5  C37  C02  C03  110.86  3.000
 UZ5  C04  C02  C03  110.73  3.000
 UZ5  C37  C02  C01  109.72  3.000
 UZ5  C04  C02  C01  109.43  3.000
 UZ5  C03  C02  C01  108.57  3.000
 UZ5  H15  C03  H14  107.27  3.000
 UZ5  H15  C03  H13  107.72  3.000
 UZ5  H14  C03  H13  107.45  3.000
 UZ5  H15  C03  C02  110.60  3.000
 UZ5  H14  C03  C02  112.90  3.000
 UZ5  H13  C03  C02  110.69  3.000
 UZ5  H17  C04  H16  106.70  3.000
 UZ5  H17  C04  C05  108.31  3.000
 UZ5  H16  C04  C05  109.35  3.000
 UZ5  H17  C04  C02  108.98  3.000
 UZ5  H16  C04  C02  110.17  3.000
 UZ5  C05  C04  C02  113.11  3.000
 UZ5  H19  C05  H18  106.28  3.000
 UZ5  H19  C05  N06  111.55  3.000
 UZ5  H18  C05  N06  108.48  3.000
 UZ5  H19  C05  C04  110.33  3.000
 UZ5  H18  C05  C04  109.14  3.000
 UZ5  N06  C05  C04  110.91  3.000
 UZ5  H21  C07  H20  106.18  3.000
 UZ5  H21  C07  N06  112.03  3.000
 UZ5  H20  C07  N06  107.75  3.000
 UZ5  H21  C07  C08  110.65  3.000
 UZ5  H20  C07  C08  108.19  3.000
 UZ5  N06  C07  C08  111.76  3.000
 UZ5  C12  C08  C09  115.92  3.000
 UZ5  C12  C08  C07  119.98  3.000
 UZ5  C09  C08  C07  124.10  3.000
 UZ5  F10  C09  C11  117.10  3.000
 UZ5  C11  C09  C08  123.52  3.000
 UZ5  F10  C09  C08  119.38  3.000
 UZ5  H22  C11  C09  118.28  3.000
 UZ5  H22  C11  C15  121.14  3.000
 UZ5  C09  C11  C15  120.58  3.000
 UZ5  H23  C12  C08  119.66  3.000
 UZ5  H23  C12  C13  119.08  3.000
 UZ5  C08  C12  C13  121.23  3.000
 UZ5  N32  C18  C19  110.12  3.000
 UZ5  C19  C18  C21  107.52  3.000
 UZ5  N32  C18  C21  110.60  3.000
 UZ5  C19  C18  C17  109.43  3.000
 UZ5  N32  C18  C17  107.60  3.000
 UZ5  C21  C18  C17  111.58  3.000
 UZ5  H25  C19  H24  107.35  3.000
 UZ5  H25  C19  C18  107.76  3.000
 UZ5  H24  C19  C18  110.41  3.000
 UZ5  H25  C19  C20  109.14  3.000
 UZ5  H24  C19  C20  108.88  3.000
 UZ5  C18  C19  C20  113.14  3.000
 UZ5  H28  C30  H27  108.00  3.000
 UZ5  H28  C30  H26  107.98  3.000
 UZ5  H27  C30  H26  107.95  3.000
 UZ5  H28  C30  N29  112.23  3.000
 UZ5  H27  C30  N29  111.93  3.000
 UZ5  H26  C30  N29  108.59  3.000
 UZ5  H29  C31  C28  120.07  3.000
 UZ5  H29  C31  C24  122.56  3.000
 UZ5  C28  C31  C24  117.36  3.000
 UZ5  H31  C33  H30  107.08  3.000
 UZ5  H31  C33  N16  112.59  3.000
 UZ5  H30  C33  N16  110.06  3.000
 UZ5  H31  C33  C34  105.94  3.000
 UZ5  H30  C33  C34  107.21  3.000
 UZ5  N16  C33  C34  113.59  3.000
 UZ5  O35  C34  N32  122.85  3.000
 UZ5  N32  C34  C33  117.75  3.000
 UZ5  O35  C34  C33  119.34  3.000
 UZ5  H33  C36  H32  106.27  3.000
 UZ5  H33  C36  N06  111.19  3.000
 UZ5  H32  C36  N06  108.85  3.000
 UZ5  H33  C36  C37  110.39  3.000
 UZ5  H32  C36  C37  108.78  3.000
 UZ5  N06  C36  C37  111.19  3.000
 UZ5  H35  C37  H34  106.72  3.000
 UZ5  H35  C37  C36  109.15  3.000
 UZ5  H34  C37  C36  108.34  3.000
 UZ5  H35  C37  C02  110.24  3.000
 UZ5  H34  C37  C02  109.00  3.000
 UZ5  C36  C37  C02  113.17  3.000
 UZ5  C36  N06  C07  111.88  3.000
 UZ5  C36  N06  C05  111.27  3.000
 UZ5  C07  N06  C05  111.02  3.000
 UZ5  C33  N16  C17  110.96  3.000
 UZ5  C17  N16  C15  119.01  3.000
 UZ5  C33  N16  C15  116.81  3.000
 UZ5  C24  N23  C22  121.14  3.000
 UZ5  C24  N23  C20  119.75  3.000
 UZ5  C22  N23  C20  114.86  3.000
 UZ5  C26  N25  C24  116.80  3.000
 UZ5  C28  N27  C26  115.41  3.000
 UZ5  H37  N29  C30  118.93  3.000
 UZ5  H37  N29  C28  116.59  3.000
 UZ5  C30  N29  C28  124.41  3.000
 UZ5  H38  N32  C34  114.85  3.000
 UZ5  H38  N32  C18  118.51  3.000
 UZ5  C34  N32  C18  126.44  3.000
 UZ5  H12  C01  H11  107.63  3.000
 UZ5  H12  C01  H10  107.77  3.000
 UZ5  H11  C01  H10  107.72  3.000
 UZ5  H12  C01  C02  110.96  3.000
 UZ5  H11  C01  C02  111.23  3.000
 UZ5  H10  C01  C02  111.36  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
 UZ5  CONST_01  C09  C08  C12  C13     0.00   0.0  0
 UZ5  CONST_02  C09  C11  C15  C13     0.00   0.0  0
 UZ5  CONST_03  C08  C09  C11  C15     0.00   0.0  0
 UZ5  CONST_04  C08  C12  C13  C15     0.00   0.0  0
 UZ5  CONST_05  N27  C28  C31  C24     0.00   0.0  0
 UZ5  CONST_06  N27  C26  N25  C24     0.00   0.0  0
 UZ5  CONST_07  C31  C28  N27  C26     0.00   0.0  0
 UZ5  CONST_08  C31  C24  N25  C26     0.00   0.0  0
 UZ5  CONST_09  N25  C24  C31  C28     0.00   0.0  0
 UZ5  CONST_10  N25  C26  N27  C28     0.00   0.0  0
 UZ5  CONST_11  C12  C08  C09  C11     0.00   0.0  0
 UZ5  CONST_12  C12  C13  C15  C11     0.00   0.0  0
 UZ5  CONST_13  N23  C24  N25  C26   180.00   0.0  0
 UZ5  CONST_14  N23  C24  C31  C28   180.00   0.0  0
 UZ5  CONST_15  N16  C15  C11  C09   180.00   0.0  0
 UZ5  CONST_16  N16  C15  C13  C12   180.00   0.0  0
 UZ5  CONST_17  C33  C34  N32  C18     0.00   0.0  0
 UZ5  CONST_18  C07  C08  C12  C13   180.00   0.0  0
 UZ5  CONST_19  F10  C09  C11  C15   180.00   0.0  0
 UZ5  CONST_20  N29  C28  C31  C24   180.00   0.0  0
 UZ5  CONST_21  N29  C28  N27  C26   180.00   0.0  0
 UZ5  CONST_22  C11  C09  C08  C07   180.00   0.0  0
 UZ5  CONST_23  F14  C13  C12  C08   180.00   0.0  0
 UZ5  CONST_24  F14  C13  C15  C11   180.00   0.0  0
 UZ5  CONST_25  F10  C09  C08  C12   180.00   0.0  0
 UZ5  CONST_26  N16  C15  C13  F14     0.00   0.0  0
 UZ5  CONST_27  O35  C34  N32  C18   180.00   0.0  0
 UZ5  CONST_28  H22  C11  C15  C13   180.00   0.0  0
 UZ5  CONST_29  H23  C12  C13  C15   180.00   0.0  0
 UZ5  CONST_30  H9   C26  N25  C24   180.00   0.0  0
 UZ5  CONST_31  H9   C26  N27  C28   180.00   0.0  0
 UZ5  CONST_32  H22  C11  C09  C08   180.00   0.0  0
 UZ5  CONST_33  H23  C12  C08  C09   180.00   0.0  0
 UZ5  CONST_34  H22  C11  C15  N16     0.00   0.0  0
 UZ5  CONST_35  H29  C31  C24  N23     0.00   0.0  0
 UZ5  CONST_36  H29  C31  C24  N25   180.00   0.0  0
 UZ5  CONST_37  H29  C31  C28  N27   180.00   0.0  0
 UZ5  CONST_38  H38  N32  C34  C33   180.00   0.0  0
 UZ5  CONST_39  C31  C28  N29  C30     0.00   0.0  0
 UZ5  CONST_40  N27  C28  N29  C30   180.00   0.0  0
 UZ5  CONST_41  H37  N29  C28  C31   180.00   0.0  0
 UZ5  CONST_42  H37  N29  C28  N27     0.00   0.0  0
 UZ5  CONST_43  H38  N32  C34  O35     0.00   0.0  0
 UZ5  Var_01    C33  N16  C15  C13   164.03  30.0  2
 UZ5  Var_02    C17  N16  C15  C13   -58.37  30.0  2
 UZ5  Var_03    C34  C33  N16  C15  -172.63  30.0  1
 UZ5  Var_04    C18  C17  N16  C15   152.78  30.0  1
 UZ5  Var_05    C11  C15  N16  C17   124.78  30.0  2
 UZ5  Var_06    C34  C33  N16  C17    46.52  30.0  1
 UZ5  Var_07    C22  C21  C18  C17  -174.81  30.0  3
 UZ5  Var_08    C34  N32  C18  C17   -23.54  30.0  1
 UZ5  Var_09    C20  C19  C18  C17   174.89  30.0  3
 UZ5  Var_10    C21  C22  N23  C20   -52.94  30.0  1
 UZ5  Var_11    C31  C24  N23  C20  -160.37  30.0  2
 UZ5  Var_12    N25  C24  N23  C20    20.19  30.0  2
 UZ5  Var_13    C21  C18  C19  C20    53.54  30.0  3
 UZ5  Var_14    N32  C18  C19  C20   -67.04  30.0  3
 UZ5  Var_15    C24  N23  C22  C21   150.30  30.0  1
 UZ5  Var_16    N16  C17  C18  C21   -68.63  30.0  1
 UZ5  Var_17    C34  N32  C18  C21    98.57  30.0  1
 UZ5  Var_18    N32  C18  C21  C22    65.45  30.0  3
 UZ5  Var_19    C19  C18  C21  C22   -54.82  30.0  3
 UZ5  Var_20    C31  C24  N23  C22    -4.72  30.0  2
 UZ5  Var_21    N25  C24  N23  C22   175.84  30.0  2
 UZ5  Var_22    C19  C20  N23  C22    51.67  30.0  1
 UZ5  Var_23    C19  C20  N23  C24  -151.23  30.0  1
 UZ5  Var_24    N06  C05  C04  C02    56.68  30.0  1
 UZ5  Var_25    N06  C36  C37  C02   -55.96  30.0  1
 UZ5  Var_26    C36  N06  C05  C04   -59.08  30.0  1
 UZ5  Var_27    C36  C37  C02  C04    50.88  30.0  1
 UZ5  Var_28    C37  C02  C04  C05   -51.29  30.0  1
 UZ5  Var_29    C37  C36  N06  C05    58.78  30.0  1
 UZ5  Var_30    C33  N16  C15  C11   -12.82  30.0  2
 UZ5  Var_31    N23  C22  C21  C18    55.17  30.0  1
 UZ5  Var_32    C33  N16  C17  C18   -67.33  30.0  1
 UZ5  Var_33    N23  C20  C19  C18   -52.54  30.0  1
 UZ5  Var_34    N16  C17  C18  C19   172.51  30.0  1
 UZ5  Var_35    C34  N32  C18  C19  -142.73  30.0  1
 UZ5  Var_36    N32  C34  C33  N16   -15.37  30.0  1
 UZ5  Var_37    N32  C18  C17  N16    52.87  30.0  1
 UZ5  Var_38    C05  C04  C02  C01  -170.40  30.0  1
 UZ5  Var_39    C36  C37  C02  C01   169.80  30.0  1
 UZ5  Var_40    C05  C04  C02  C03    69.96  30.0  1
 UZ5  Var_41    C36  C37  C02  C03   -70.29  30.0  1
 UZ5  Var_42    C07  N06  C05  C04   175.63  30.0  1
 UZ5  Var_43    C08  C07  N06  C05  -166.06  30.0  1
 UZ5  Var_44    C37  C36  N06  C07  -176.40  30.0  1
 UZ5  Var_45    C36  N06  C07  C08    68.98  30.0  3
 UZ5  Var_46    N06  C07  C08  C09  -113.77  30.0  2
 UZ5  Var_47    N06  C07  C08  C12    66.06  30.0  2
 UZ5  Var_48    O35  C34  C33  N16   167.15  30.0  1
 UZ5  Var_49    H30  C33  N16  C15   -52.43  30.0  1
 UZ5  Var_50    H31  C33  N16  C15    66.95  30.0  1
 UZ5  Var_51    H1   C17  N16  C15   -86.52  30.0  1
 UZ5  Var_52    H2   C17  N16  C15    32.18  30.0  1
 UZ5  Var_53    H30  C33  N16  C17   166.73  30.0  1
 UZ5  Var_54    H31  C33  N16  C17   -73.89  30.0  1
 UZ5  Var_55    H5   C21  C18  C17    63.22  30.0  3
 UZ5  Var_56    H6   C21  C18  C17   -54.49  30.0  3
 UZ5  Var_57    H38  N32  C18  C17   161.97  30.0  1
 UZ5  Var_58    H24  C19  C18  C17   -62.81  30.0  3
 UZ5  Var_59    H25  C19  C18  C17    54.14  30.0  3
 UZ5  Var_60    H7   C22  N23  C20  -171.62  30.0  1
 UZ5  Var_61    H8   C22  N23  C20    70.78  30.0  1
 UZ5  Var_62    H1   C17  C18  C21   170.06  30.0  1
 UZ5  Var_63    H2   C17  C18  C21    53.28  30.0  1
 UZ5  Var_64    H38  N32  C18  C21   -75.93  30.0  1
 UZ5  Var_65    H24  C19  C18  C21   175.84  30.0  3
 UZ5  Var_66    H25  C19  C18  C21   -67.21  30.0  3
 UZ5  Var_67    H3   C20  N23  C22   172.57  30.0  1
 UZ5  Var_68    H4   C20  N23  C22   -71.44  30.0  1
 UZ5  Var_69    H7   C22  N23  C24    31.62  30.0  1
 UZ5  Var_70    H8   C22  N23  C24   -85.98  30.0  1
 UZ5  Var_71    H3   C20  N23  C24   -30.32  30.0  1
 UZ5  Var_72    H4   C20  N23  C24    85.66  30.0  1
 UZ5  Var_73    H18  C05  C04  C02   176.14  30.0  1
 UZ5  Var_74    H19  C05  C04  C02   -67.44  30.0  1
 UZ5  Var_75    H32  C36  C37  C02  -175.82  30.0  1
 UZ5  Var_76    H33  C36  C37  C02    67.94  30.0  1
 UZ5  Var_77    H34  C37  C02  C04   -69.75  30.0  1
 UZ5  Var_78    H35  C37  C02  C04   173.43  30.0  1
 UZ5  Var_79    H32  C36  N06  C05   178.60  30.0  1
 UZ5  Var_80    H33  C36  N06  C05   -64.67  30.0  1
 UZ5  Var_81    H7   C22  C21  C18   175.35  30.0  1
 UZ5  Var_82    H8   C22  C21  C18   -68.48  30.0  1
 UZ5  Var_83    H3   C20  C19  C18  -173.35  30.0  1
 UZ5  Var_84    H4   C20  C19  C18    70.22  30.0  1
 UZ5  Var_85    H5   C21  C18  C19  -176.79  30.0  3
 UZ5  Var_86    H6   C21  C18  C19    65.50  30.0  3
 UZ5  Var_87    H1   C17  C18  C19    51.20  30.0  1
 UZ5  Var_88    H2   C17  C18  C19   -65.58  30.0  1
 UZ5  Var_89    H38  N32  C18  C19    42.77  30.0  1
 UZ5  Var_90    H1   C17  N16  C33    53.36  30.0  1
 UZ5  Var_91    H2   C17  N16  C33   172.06  30.0  1
 UZ5  Var_92    H18  C05  N06  C36  -178.92  30.0  1
 UZ5  Var_93    H19  C05  N06  C36    64.35  30.0  1
 UZ5  Var_94    H16  C04  C02  C37  -174.01  30.0  1
 UZ5  Var_95    H17  C04  C02  C37    69.24  30.0  1
 UZ5  Var_96    H16  C04  C05  N06   179.85  30.0  1
 UZ5  Var_97    H17  C04  C05  N06   -64.23  30.0  1
 UZ5  Var_98    H34  C37  C36  N06    65.04  30.0  1
 UZ5  Var_99    H35  C37  C36  N06  -179.11  30.0  1
 UZ5  Var_100   H5   C21  C22  N23   177.94  30.0  1
 UZ5  Var_101   H6   C21  C22  N23   -65.21  30.0  1
 UZ5  Var_102   H24  C19  C20  N23  -175.69  30.0  1
 UZ5  Var_103   H25  C19  C20  N23    67.43  30.0  1
 UZ5  Var_104   H30  C33  C34  N32  -137.18  30.0  1
 UZ5  Var_105   H31  C33  C34  N32   108.73  30.0  1
 UZ5  Var_106   H5   C21  C18  N32   -56.52  30.0  3
 UZ5  Var_107   H6   C21  C18  N32  -174.24  30.0  3
 UZ5  Var_108   H1   C17  C18  N32   -68.44  30.0  1
 UZ5  Var_109   H2   C17  C18  N32   174.78  30.0  1
 UZ5  Var_110   H24  C19  C18  N32    55.26  30.0  3
 UZ5  Var_111   H25  C19  C18  N32   172.22  30.0  3
 UZ5  Var_112   H16  C04  C02  C01    66.87  30.0  1
 UZ5  Var_113   H17  C04  C02  C01   -49.87  30.0  1
 UZ5  Var_114   H34  C37  C02  C01    49.18  30.0  1
 UZ5  Var_115   H35  C37  C02  C01   -67.65  30.0  1
 UZ5  Var_116   H16  C04  C02  C03   -52.77  30.0  1
 UZ5  Var_117   H17  C04  C02  C03  -169.51  30.0  1
 UZ5  Var_118   H34  C37  C02  C03   169.09  30.0  1
 UZ5  Var_119   H35  C37  C02  C03    52.26  30.0  1
 UZ5  Var_120   H13  C03  C02  C04  -179.61  30.0  3
 UZ5  Var_121   H14  C03  C02  C04   -59.11  30.0  3
 UZ5  Var_122   H15  C03  C02  C04    61.08  30.0  3
 UZ5  Var_123   H10  C01  C02  C04    59.54  30.0  3
 UZ5  Var_124   H11  C01  C02  C04   179.70  30.0  3
 UZ5  Var_125   H12  C01  C02  C04   -60.52  30.0  3
 UZ5  Var_126   H20  C07  N06  C05   -47.33  30.0  1
 UZ5  Var_127   H21  C07  N06  C05    69.11  30.0  1
 UZ5  Var_128   H18  C05  N06  C07    55.78  30.0  1
 UZ5  Var_129   H19  C05  N06  C07   -60.95  30.0  1
 UZ5  Var_130   H32  C36  N06  C07   -56.58  30.0  1
 UZ5  Var_131   H33  C36  N06  C07    60.15  30.0  1
 UZ5  Var_132   H20  C07  C08  C09   127.76  30.0  2
 UZ5  Var_133   H21  C07  C08  C09    11.82  30.0  2
 UZ5  Var_134   H20  C07  C08  C12   -52.41  30.0  2
 UZ5  Var_135   H21  C07  C08  C12  -168.34  30.0  2
 UZ5  Var_136   H20  C07  N06  C36  -172.28  30.0  1
 UZ5  Var_137   H21  C07  N06  C36   -55.85  30.0  1
 UZ5  Var_138   H13  C03  C02  C37   -60.37  30.0  3
 UZ5  Var_139   H14  C03  C02  C37    60.13  30.0  3
 UZ5  Var_140   H15  C03  C02  C37  -179.67  30.0  3
 UZ5  Var_141   H10  C01  C02  C37   -58.20  30.0  3
 UZ5  Var_142   H11  C01  C02  C37    61.96  30.0  3
 UZ5  Var_143   H12  C01  C02  C37  -178.26  30.0  3
 UZ5  Var_144   H30  C33  C34  O35    45.34  30.0  1
 UZ5  Var_145   H31  C33  C34  O35   -68.75  30.0  1
 UZ5  Var_146   H26  C30  N29  C28  -179.36  30.0  3
 UZ5  Var_147   H27  C30  N29  C28   -60.29  30.0  3
 UZ5  Var_148   H28  C30  N29  C28    61.33  30.0  3
 UZ5  Var_149   H13  C03  C02  C01    60.23  30.0  3
 UZ5  Var_150   H14  C03  C02  C01  -179.27  30.0  3
 UZ5  Var_151   H15  C03  C02  C01   -59.07  30.0  3
 UZ5  Var_152   H10  C01  C02  C03  -179.50  30.0  3
 UZ5  Var_153   H11  C01  C02  C03   -59.34  30.0  3
 UZ5  Var_154   H12  C01  C02  C03    60.45  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
 UZ5  plan-1  C28  0.020
 UZ5  plan-1  C30  0.020
 UZ5  plan-1  N29  0.020
 UZ5  plan-1  H37  0.020
 UZ5  plan-2  C13  0.020
 UZ5  plan-2  C15  0.020
 UZ5  plan-2  C07  0.020
 UZ5  plan-2  C08  0.020
 UZ5  plan-2  C09  0.020
 UZ5  plan-2  C11  0.020
 UZ5  plan-2  C12  0.020
 UZ5  plan-2  F10  0.020
 UZ5  plan-2  F14  0.020
 UZ5  plan-2  N16  0.020
 UZ5  plan-2  H22  0.020
 UZ5  plan-2  H23  0.020
 UZ5  plan-3  C24  0.020
 UZ5  plan-3  C26  0.020
 UZ5  plan-3  C28  0.020
 UZ5  plan-3  C31  0.020
 UZ5  plan-3  N23  0.020
 UZ5  plan-3  N25  0.020
 UZ5  plan-3  N27  0.020
 UZ5  plan-3  N29  0.020
 UZ5  plan-3  H9   0.020
 UZ5  plan-3  H29  0.020
 UZ5  plan-4  C18  0.020
 UZ5  plan-4  C33  0.020
 UZ5  plan-4  C34  0.020
 UZ5  plan-4  N32  0.020
 UZ5  plan-4  H38  0.020
 UZ5  plan-4  O35  0.020

