# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 00:22:23 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5ncnc6[nH]ccc56)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
 UYZ  UYZ  "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  73  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_UYZ
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
 UYZ  C10  C  CR16  0  -0.328  42.8483  -31.6069  22.9534
 UYZ  C13  C  CR6   0   0.374  44.1810  -32.0067  23.1485
 UYZ  C15  C  CH2   0  -0.294  43.7487  -33.3405  25.1655
 UYZ  C17  C  CH2   0  -0.427  43.0898  -35.0421  26.8603
 UYZ  C20  C  CH2   0  -0.314  42.7957  -37.0931  24.8301
 UYZ  C22  C  CR6   0   0.513  41.5274  -38.3548  26.5125
 UYZ  C24  C  CR16  0   0.037  40.2258  -39.3632  28.1300
 UYZ  C26  C  CR56  0   0.471  40.4208  -40.4415  26.2215
 UYZ  C28  C  CR15  0  -0.439  41.6541  -39.9557  24.3740
 UYZ  C02  C  CT    0  -0.098  42.7563  -24.6627  22.4332
 UYZ  C03  C  CH3   0  -0.649  43.8334  -23.9192  21.6396
 UYZ  C04  C  CH2   0  -0.405  41.6929  -25.2425  21.4931
 UYZ  C05  C  CH2   0  -0.284  42.2130  -26.3954  20.6469
 UYZ  C07  C  CH2   0  -0.341  43.1745  -28.5886  20.6640
 UYZ  C08  C  CR6   0   0.077  43.5256  -29.7918  21.4948
 UYZ  C09  C  CR16  0  -0.278  42.5387  -30.5200  22.1579
 UYZ  C11  C  CR16  0  -0.288  44.8378  -30.2048  21.6639
 UYZ  C12  C  CR16  0  -0.350  45.1708  -31.2807  22.4776
 UYZ  C16  C  CT    0   0.056  43.7359  -34.8250  25.4939
 UYZ  C18  C  CH2   0  -0.320  42.9489  -36.5123  27.2167
 UYZ  C19  C  CH2   0  -0.387  42.9214  -35.6183  24.4710
 UYZ  C27  C  CR56  0  -0.094  41.2651  -39.4603  25.6644
 UYZ  C29  C  CR15  0  -0.013  41.0358  -41.1576  24.2116
 UYZ  C32  C  CH2   0  -0.422  45.8838  -33.4572  24.0777
 UYZ  C33  C  C     0   0.503  46.1472  -34.7201  24.8703
 UYZ  C35  C  CH2   0  -0.282  43.8384  -26.9668  22.3156
 UYZ  C36  C  CH2   0  -0.401  43.3692  -25.8317  23.2125
 UYZ  N06  N  NT    0  -0.410  42.7595  -27.4562  21.4753
 UYZ  N14  N  NT    0  -0.534  44.4921  -33.1051  23.9469
 UYZ  N21  N  NT    0  -0.488  42.2777  -37.2740  26.1728
 UYZ  N23  N  N     0  -0.492  41.0047  -38.3617  27.7436
 UYZ  N25  N  N     0  -0.448  39.8751  -40.4265  27.4384
 UYZ  N30  N  NR15  0  -0.657  40.2892  -41.4430  25.3237
 UYZ  N31  N  NH1   0  -0.632  45.1195  -35.2812  25.5228
 UYZ  H1   H  HCR6  0   0.258  42.0356  -32.1546  23.4115
 UYZ  H2   H  HCH2  0   0.249  44.1842  -32.7817  26.0086
 UYZ  H3   H  HCH2  0   0.272  42.7203  -33.0059  25.0617
 UYZ  H4   H  HCH2  0   0.257  43.6699  -34.5449  27.6410
 UYZ  H5   H  HCH2  0   0.248  42.0998  -34.5790  26.8434
 UYZ  H6   H  HCH2  0   0.268  42.1013  -37.5339  24.1211
 UYZ  H7   H  HCH2  0   0.234  43.7590  -37.6043  24.7037
 UYZ  H8   H  HCR6  0   0.242  39.8331  -39.2905  29.1394
 UYZ  H9   H  HCR5  0   0.259  42.3170  -39.5114  23.6524
 UYZ  H10  H  HCH3  0   0.219  41.3231  -24.1671  23.9942
 UYZ  H11  H  HCH3  0   0.220  42.8367  -23.2664  24.0988
 UYZ  H12  H  HCH3  0   0.220  41.6455  -22.8466  22.8681
 UYZ  H13  H  HCH3  0   0.221  44.5959  -23.5150  22.3093
 UYZ  H14  H  HCH3  0   0.227  44.3401  -24.5570  20.9154
 UYZ  H15  H  HCH3  0   0.221  43.3984  -23.0819  21.0893
 UYZ  H16  H  HCH2  0   0.222  41.3030  -24.4594  20.8359
 UYZ  H17  H  HCH2  0   0.216  40.8465  -25.6015  22.0886
 UYZ  H18  H  HCH2  0   0.187  42.9560  -26.0256  19.9189
 UYZ  H19  H  HCH2  0   0.231  41.3894  -26.8083  20.0578
 UYZ  H20  H  HCH2  0   0.238  42.3447  -28.8360  19.9950
 UYZ  H21  H  HCH2  0   0.204  44.0301  -28.3328  20.0148
 UYZ  H22  H  HCR6  0   0.242  41.4979  -30.2402  22.0411
 UYZ  H23  H  HCR6  0   0.245  45.6358  -29.6646  21.1669
 UYZ  H24  H  HCR6  0   0.265  46.2167  -31.5303  22.5851
 UYZ  H25  H  HCH2  0   0.283  42.3834  -36.6043  28.1379
 UYZ  H26  H  HCH2  0   0.231  43.9341  -36.9570  27.4150
 UYZ  H27  H  HCH2  0   0.255  43.3727  -35.5400  23.4806
 UYZ  H28  H  HCH2  0   0.238  41.9202  -35.1829  24.4077
 UYZ  H29  H  HCR5  0   0.286  41.0740  -41.8442  23.3820
 UYZ  H30  H  HCH2  0   0.285  46.3219  -33.6205  23.0908
 UYZ  H31  H  HCH2  0   0.259  46.4769  -32.6624  24.5572
 UYZ  H32  H  HCH2  0   0.240  44.1980  -27.7862  22.9410
 UYZ  H33  H  HCH2  0   0.185  44.7036  -26.6430  21.7097
 UYZ  H34  H  HCH2  0   0.221  44.2110  -25.4809  23.8171
 UYZ  H35  H  HCH2  0   0.216  42.6236  -26.2279  23.9102
 UYZ  H37  H  HNR5  0   0.411  39.7460  -42.2792  25.4681
 UYZ  H38  H  HNH1  0   0.397  45.3410  -36.1328  26.0205
 UYZ  O34  O  O     0  -0.490  47.2835  -35.1690  24.9138
 UYZ  C01  C  CH3   0  -0.638  42.1033  -23.6816  23.4034

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
 UYZ  C07  N06  single    1.454  0.020  1.454
 UYZ  C07  C08  single    1.504  0.020  1.504
 UYZ  C05  N06  single    1.453  0.020  1.453
 UYZ  C05  C04  single    1.522  0.020  1.522
 UYZ  C03  C02  single    1.531  0.020  1.531
 UYZ  N06  C35  single    1.452  0.020  1.452
 UYZ  C08  C11  aromatic  1.386  0.020  1.386
 UYZ  C08  C09  aromatic  1.394  0.020  1.394
 UYZ  C11  C12  aromatic  1.389  0.020  1.389
 UYZ  C04  C02  single    1.533  0.020  1.533
 UYZ  C09  C10  aromatic  1.382  0.020  1.382
 UYZ  C02  C36  single    1.533  0.020  1.533
 UYZ  C02  C01  single    1.527  0.020  1.527
 UYZ  C35  C36  single    1.521  0.020  1.521
 UYZ  C12  C13  aromatic  1.399  0.020  1.399
 UYZ  C10  C13  aromatic  1.405  0.020  1.405
 UYZ  C13  N14  single    1.393  0.020  1.393
 UYZ  C29  C28  aromatic  1.361  0.020  1.361
 UYZ  C29  N30  aromatic  1.370  0.020  1.370
 UYZ  N14  C32  single    1.442  0.020  1.442
 UYZ  N14  C15  single    1.447  0.020  1.447
 UYZ  C32  C33  single    1.514  0.020  1.514
 UYZ  C28  C27  aromatic  1.436  0.020  1.436
 UYZ  N30  C26  aromatic  1.351  0.020  1.351
 UYZ  C19  C20  single    1.523  0.020  1.523
 UYZ  C19  C16  single    1.529  0.020  1.529
 UYZ  O34  C33  double    1.222  0.020  1.222
 UYZ  C33  N31  single    1.340  0.020  1.340
 UYZ  C20  N21  single    1.451  0.020  1.451
 UYZ  C15  C16  single    1.520  0.020  1.520
 UYZ  C27  C26  aromatic  1.409  0.020  1.409
 UYZ  C27  C22  aromatic  1.418  0.020  1.418
 UYZ  C26  N25  aromatic  1.334  0.020  1.334
 UYZ  C16  N31  single    1.457  0.020  1.457
 UYZ  C16  C17  single    1.527  0.020  1.527
 UYZ  N21  C22  single    1.359  0.020  1.359
 UYZ  N21  C18  single    1.456  0.020  1.456
 UYZ  C22  N23  aromatic  1.337  0.020  1.337
 UYZ  N25  C24  aromatic  1.316  0.020  1.316
 UYZ  C17  C18  single    1.519  0.020  1.519
 UYZ  N23  C24  aromatic  1.326  0.020  1.326
 UYZ  C10  H1   single    0.930  0.020  1.080
 UYZ  C15  H2   single    0.970  0.020  1.090
 UYZ  C15  H3   single    0.970  0.020  1.090
 UYZ  C17  H4   single    0.970  0.020  1.090
 UYZ  C17  H5   single    0.970  0.020  1.090
 UYZ  C20  H6   single    0.970  0.020  1.090
 UYZ  C20  H7   single    0.970  0.020  1.090
 UYZ  C24  H8   single    0.930  0.020  1.080
 UYZ  C28  H9   single    0.930  0.020  1.080
 UYZ  C01  H10  single    0.970  0.020  1.090
 UYZ  C01  H11  single    0.970  0.020  1.090
 UYZ  C01  H12  single    0.970  0.020  1.090
 UYZ  C03  H13  single    0.970  0.020  1.090
 UYZ  C03  H14  single    0.970  0.020  1.090
 UYZ  C03  H15  single    0.970  0.020  1.090
 UYZ  C04  H16  single    0.970  0.020  1.090
 UYZ  C04  H17  single    0.970  0.020  1.090
 UYZ  C05  H18  single    0.970  0.020  1.090
 UYZ  C05  H19  single    0.970  0.020  1.090
 UYZ  C07  H20  single    0.970  0.020  1.090
 UYZ  C07  H21  single    0.970  0.020  1.090
 UYZ  C09  H22  single    0.930  0.020  1.080
 UYZ  C11  H23  single    0.930  0.020  1.080
 UYZ  C12  H24  single    0.930  0.020  1.080
 UYZ  C18  H25  single    0.970  0.020  1.090
 UYZ  C18  H26  single    0.970  0.020  1.090
 UYZ  C19  H27  single    0.970  0.020  1.090
 UYZ  C19  H28  single    0.970  0.020  1.090
 UYZ  C29  H29  single    0.930  0.020  1.080
 UYZ  C32  H30  single    0.970  0.020  1.090
 UYZ  C32  H31  single    0.970  0.020  1.090
 UYZ  C35  H32  single    0.970  0.020  1.090
 UYZ  C35  H33  single    0.970  0.020  1.090
 UYZ  C36  H34  single    0.970  0.020  1.090
 UYZ  C36  H35  single    0.970  0.020  1.090
 UYZ  N30  H37  single    0.860  0.020  1.020
 UYZ  N31  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
 UYZ  H1   C10  C09  118.27  3.000
 UYZ  H1   C10  C13  120.64  3.000
 UYZ  C09  C10  C13  121.08  3.000
 UYZ  N14  C13  C12  121.74  3.000
 UYZ  N14  C13  C10  121.05  3.000
 UYZ  C12  C13  C10  117.18  3.000
 UYZ  H3   C15  H2   106.93  3.000
 UYZ  H3   C15  N14  110.85  3.000
 UYZ  H2   C15  N14  111.05  3.000
 UYZ  H3   C15  C16  108.26  3.000
 UYZ  H2   C15  C16  109.47  3.000
 UYZ  N14  C15  C16  110.19  3.000
 UYZ  H5   C17  H4   107.41  3.000
 UYZ  H5   C17  C18  109.24  3.000
 UYZ  H4   C17  C18  108.78  3.000
 UYZ  H5   C17  C16  108.02  3.000
 UYZ  H4   C17  C16  110.50  3.000
 UYZ  C18  C17  C16  112.75  3.000
 UYZ  H7   C20  H6   107.27  3.000
 UYZ  H7   C20  N21  111.21  3.000
 UYZ  H6   C20  N21  108.99  3.000
 UYZ  H7   C20  C19  110.57  3.000
 UYZ  H6   C20  C19  106.97  3.000
 UYZ  N21  C20  C19  111.62  3.000
 UYZ  N23  C22  N21  116.74  3.000
 UYZ  N23  C22  C27  118.31  3.000
 UYZ  N21  C22  C27  124.95  3.000
 UYZ  H8   C24  N25  116.51  3.000
 UYZ  H8   C24  N23  115.65  3.000
 UYZ  N25  C24  N23  127.84  3.000
 UYZ  N30  C26  N25  125.07  3.000
 UYZ  N25  C26  C27  126.73  3.000
 UYZ  N30  C26  C27  108.16  3.000
 UYZ  H9   C28  C29  124.36  3.000
 UYZ  H9   C28  C27  128.84  3.000
 UYZ  C29  C28  C27  106.79  3.000
 UYZ  C36  C02  C04  107.50  3.000
 UYZ  C36  C02  C03  110.65  3.000
 UYZ  C04  C02  C03  110.72  3.000
 UYZ  C36  C02  C01  109.76  3.000
 UYZ  C04  C02  C01  109.64  3.000
 UYZ  C03  C02  C01  108.56  3.000
 UYZ  H15  C03  H14  107.39  3.000
 UYZ  H15  C03  H13  107.65  3.000
 UYZ  H14  C03  H13  107.42  3.000
 UYZ  H15  C03  C02  110.69  3.000
 UYZ  H14  C03  C02  112.79  3.000
 UYZ  H13  C03  C02  110.68  3.000
 UYZ  H17  C04  H16  106.60  3.000
 UYZ  H17  C04  C05  108.55  3.000
 UYZ  H16  C04  C05  109.27  3.000
 UYZ  H17  C04  C02  109.06  3.000
 UYZ  H16  C04  C02  110.17  3.000
 UYZ  C05  C04  C02  112.98  3.000
 UYZ  H19  C05  H18  106.15  3.000
 UYZ  H19  C05  N06  108.35  3.000
 UYZ  H18  C05  N06  111.56  3.000
 UYZ  H19  C05  C04  109.16  3.000
 UYZ  H18  C05  C04  110.06  3.000
 UYZ  N06  C05  C04  111.39  3.000
 UYZ  H21  C07  H20  106.29  3.000
 UYZ  H21  C07  N06  111.65  3.000
 UYZ  H20  C07  N06  107.51  3.000
 UYZ  H21  C07  C08  109.23  3.000
 UYZ  H20  C07  C08  109.51  3.000
 UYZ  N06  C07  C08  112.44  3.000
 UYZ  C11  C08  C09  117.16  3.000
 UYZ  C09  C08  C07  121.03  3.000
 UYZ  C11  C08  C07  121.80  3.000
 UYZ  H22  C09  C08  119.57  3.000
 UYZ  H22  C09  C10  118.69  3.000
 UYZ  C08  C09  C10  121.73  3.000
 UYZ  H23  C11  C12  118.55  3.000
 UYZ  H23  C11  C08  119.50  3.000
 UYZ  C12  C11  C08  121.94  3.000
 UYZ  H24  C12  C11  117.97  3.000
 UYZ  H24  C12  C13  121.15  3.000
 UYZ  C11  C12  C13  120.87  3.000
 UYZ  N31  C16  C19  110.89  3.000
 UYZ  N31  C16  C17  109.85  3.000
 UYZ  C19  C16  C17  107.42  3.000
 UYZ  C17  C16  C15  109.61  3.000
 UYZ  N31  C16  C15  107.58  3.000
 UYZ  C19  C16  C15  111.50  3.000
 UYZ  H26  C18  H25  106.24  3.000
 UYZ  H26  C18  N21  109.32  3.000
 UYZ  H25  C18  N21  108.92  3.000
 UYZ  H26  C18  C17  110.53  3.000
 UYZ  H25  C18  C17  109.24  3.000
 UYZ  N21  C18  C17  112.38  3.000
 UYZ  H28  C19  H27  107.31  3.000
 UYZ  H28  C19  C16  108.65  3.000
 UYZ  H27  C19  C16  110.46  3.000
 UYZ  H28  C19  C20  108.88  3.000
 UYZ  H27  C19  C20  108.52  3.000
 UYZ  C16  C19  C20  112.86  3.000
 UYZ  C28  C27  C26  106.10  3.000
 UYZ  C26  C27  C22  114.66  3.000
 UYZ  C28  C27  C22  139.15  3.000
 UYZ  H29  C29  N30  120.78  3.000
 UYZ  H29  C29  C28  129.67  3.000
 UYZ  N30  C29  C28  109.56  3.000
 UYZ  H31  C32  H30  106.58  3.000
 UYZ  H31  C32  N14  112.52  3.000
 UYZ  H30  C32  N14  109.99  3.000
 UYZ  H31  C32  C33  106.28  3.000
 UYZ  H30  C32  C33  106.18  3.000
 UYZ  N14  C32  C33  114.78  3.000
 UYZ  O34  C33  N31  122.79  3.000
 UYZ  N31  C33  C32  118.07  3.000
 UYZ  O34  C33  C32  119.12  3.000
 UYZ  H33  C35  H32  106.03  3.000
 UYZ  H33  C35  N06  111.30  3.000
 UYZ  H32  C35  N06  108.86  3.000
 UYZ  H33  C35  C36  110.26  3.000
 UYZ  H32  C35  C36  108.90  3.000
 UYZ  N06  C35  C36  111.31  3.000
 UYZ  H35  C36  H34  106.73  3.000
 UYZ  H35  C36  C35  108.40  3.000
 UYZ  H34  C36  C35  109.13  3.000
 UYZ  H35  C36  C02  109.12  3.000
 UYZ  H34  C36  C02  110.13  3.000
 UYZ  C35  C36  C02  113.12  3.000
 UYZ  C35  N06  C07  111.92  3.000
 UYZ  C35  N06  C05  111.31  3.000
 UYZ  C07  N06  C05  110.98  3.000
 UYZ  C32  N14  C15  112.33  3.000
 UYZ  C15  N14  C13  119.75  3.000
 UYZ  C32  N14  C13  117.40  3.000
 UYZ  C18  N21  C22  119.43  3.000
 UYZ  C18  N21  C20  115.70  3.000
 UYZ  C22  N21  C20  121.86  3.000
 UYZ  C24  N23  C22  120.11  3.000
 UYZ  C26  N25  C24  112.30  3.000
 UYZ  H37  N30  C29  125.68  3.000
 UYZ  H37  N30  C26  124.92  3.000
 UYZ  C29  N30  C26  109.38  3.000
 UYZ  H38  N31  C33  115.10  3.000
 UYZ  H38  N31  C16  118.79  3.000
 UYZ  C33  N31  C16  125.97  3.000
 UYZ  H12  C01  H11  107.62  3.000
 UYZ  H12  C01  H10  107.79  3.000
 UYZ  H11  C01  H10  107.71  3.000
 UYZ  H12  C01  C02  111.04  3.000
 UYZ  H11  C01  C02  111.20  3.000
 UYZ  H10  C01  C02  111.32  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
 UYZ  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 UYZ  CONST_02  C11  C12  C13  C10     0.00   0.0  0
 UYZ  CONST_03  C08  C11  C12  C13     0.00   0.0  0
 UYZ  CONST_04  C08  C09  C10  C13     0.00   0.0  0
 UYZ  CONST_05  C29  C28  C27  C22   180.00   0.0  0
 UYZ  CONST_06  N30  C26  C27  C22   180.00   0.0  0
 UYZ  CONST_07  N25  C26  C27  C22     0.00   0.0  0
 UYZ  CONST_08  N25  C24  N23  C22     0.00   0.0  0
 UYZ  CONST_09  N30  C26  N25  C24   180.00   0.0  0
 UYZ  CONST_10  C27  C26  N25  C24     0.00   0.0  0
 UYZ  CONST_11  C27  C22  N23  C24     0.00   0.0  0
 UYZ  CONST_12  C28  C29  N30  C26     0.00   0.0  0
 UYZ  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 UYZ  CONST_14  N23  C22  C27  C26     0.00   0.0  0
 UYZ  CONST_15  N23  C24  N25  C26     0.00   0.0  0
 UYZ  CONST_16  N30  C26  C27  C28     0.00   0.0  0
 UYZ  CONST_17  N25  C26  C27  C28   180.00   0.0  0
 UYZ  CONST_18  N23  C22  C27  C28   180.00   0.0  0
 UYZ  CONST_19  C12  C11  C08  C09     0.00   0.0  0
 UYZ  CONST_20  C12  C13  C10  C09     0.00   0.0  0
 UYZ  CONST_21  N30  C29  C28  C27     0.00   0.0  0
 UYZ  CONST_22  C29  N30  C26  C27     0.00   0.0  0
 UYZ  CONST_23  N25  C26  N30  C29   180.00   0.0  0
 UYZ  CONST_24  N21  C22  N23  C24   180.00   0.0  0
 UYZ  CONST_25  N21  C22  C27  C26   180.00   0.0  0
 UYZ  CONST_26  N21  C22  C27  C28     0.00   0.0  0
 UYZ  CONST_27  N14  C13  C10  C09   180.00   0.0  0
 UYZ  CONST_28  N14  C13  C12  C11   180.00   0.0  0
 UYZ  CONST_29  C32  C33  N31  C16     0.00   0.0  0
 UYZ  CONST_30  C07  C08  C09  C10   180.00   0.0  0
 UYZ  CONST_31  C12  C11  C08  C07   180.00   0.0  0
 UYZ  CONST_32  O34  C33  N31  C16   180.00   0.0  0
 UYZ  CONST_33  H24  C12  C13  C10   180.00   0.0  0
 UYZ  CONST_34  H23  C11  C12  C13   180.00   0.0  0
 UYZ  CONST_35  H22  C09  C10  C13   180.00   0.0  0
 UYZ  CONST_36  H9   C28  C27  C22     0.00   0.0  0
 UYZ  CONST_37  H8   C24  N23  C22   180.00   0.0  0
 UYZ  CONST_38  H29  C29  N30  C26   180.00   0.0  0
 UYZ  CONST_39  H9   C28  C27  C26   180.00   0.0  0
 UYZ  CONST_40  H8   C24  N25  C26   180.00   0.0  0
 UYZ  CONST_41  H37  N30  C29  C28   180.00   0.0  0
 UYZ  CONST_42  H24  C12  C11  C08   180.00   0.0  0
 UYZ  CONST_43  H1   C10  C09  C08   180.00   0.0  0
 UYZ  CONST_44  H23  C11  C08  C09   180.00   0.0  0
 UYZ  CONST_45  H22  C09  C08  C11   180.00   0.0  0
 UYZ  CONST_46  H1   C10  C13  C12   180.00   0.0  0
 UYZ  CONST_47  H29  C29  C28  C27   180.00   0.0  0
 UYZ  CONST_48  H37  N30  C26  C27   180.00   0.0  0
 UYZ  CONST_49  H24  C12  C13  N14     0.00   0.0  0
 UYZ  CONST_50  H1   C10  C13  N14     0.00   0.0  0
 UYZ  CONST_51  H37  N30  C26  N25     0.00   0.0  0
 UYZ  CONST_52  H9   C28  C29  N30   180.00   0.0  0
 UYZ  CONST_53  H38  N31  C33  C32   180.00   0.0  0
 UYZ  CONST_54  H38  N31  C33  O34     0.00   0.0  0
 UYZ  Var_01    C32  N14  C13  C10   179.14  30.0  2
 UYZ  Var_02    C15  N14  C13  C10   -38.74  30.0  2
 UYZ  Var_03    C33  C32  N14  C13  -175.53  30.0  1
 UYZ  Var_04    C16  C15  N14  C13   152.15  30.0  1
 UYZ  Var_05    C12  C13  N14  C15   143.16  30.0  1
 UYZ  Var_06    C33  C32  N14  C15    39.66  30.0  1
 UYZ  Var_07    C20  C19  C16  C15  -175.46  30.0  3
 UYZ  Var_08    C33  N31  C16  C15   -25.28  30.0  1
 UYZ  Var_09    C18  C17  C16  C15   175.86  30.0  3
 UYZ  Var_10    C20  C19  C16  C17   -55.35  30.0  3
 UYZ  Var_11    N14  C15  C16  C17   173.52  30.0  1
 UYZ  Var_12    C33  N31  C16  C17  -144.54  30.0  1
 UYZ  Var_13    C20  N21  C18  C17    49.95  30.0  1
 UYZ  Var_14    C22  N21  C18  C17  -149.29  30.0  1
 UYZ  Var_15    N31  C16  C19  C20    64.69  30.0  3
 UYZ  Var_16    C27  C22  N21  C20     5.75  30.0  2
 UYZ  Var_17    N23  C22  N21  C20  -174.30  30.0  2
 UYZ  Var_18    C19  C20  N21  C22   149.48  30.0  1
 UYZ  Var_19    N06  C05  C04  C02    56.20  30.0  1
 UYZ  Var_20    N06  C35  C36  C02   -56.17  30.0  1
 UYZ  Var_21    C35  N06  C05  C04   -58.32  30.0  1
 UYZ  Var_22    C35  C36  C02  C04    51.34  30.0  1
 UYZ  Var_23    C36  C35  N06  C05    58.24  30.0  1
 UYZ  Var_24    C36  C02  C04  C05   -51.29  30.0  1
 UYZ  Var_25    C32  N14  C13  C12     1.05  30.0  2
 UYZ  Var_26    N21  C20  C19  C16    53.68  30.0  1
 UYZ  Var_27    C32  N14  C15  C16   -63.96  30.0  1
 UYZ  Var_28    N21  C18  C17  C16   -52.48  30.0  1
 UYZ  Var_29    C19  C20  N21  C18   -50.27  30.0  1
 UYZ  Var_30    C27  C22  N21  C18  -153.79  30.0  2
 UYZ  Var_31    N23  C22  N21  C18    26.16  30.0  2
 UYZ  Var_32    C19  C16  C17  C18    54.56  30.0  3
 UYZ  Var_33    N31  C16  C17  C18   -66.14  30.0  3
 UYZ  Var_34    N14  C15  C16  C19   -67.67  30.0  1
 UYZ  Var_35    C33  N31  C16  C19    96.88  30.0  1
 UYZ  Var_36    N31  C33  C32  N14    -9.07  30.0  1
 UYZ  Var_37    N31  C16  C15  N14    54.11  30.0  1
 UYZ  Var_38    C05  C04  C02  C01  -170.55  30.0  1
 UYZ  Var_39    C35  C36  C02  C01   170.53  30.0  1
 UYZ  Var_40    C05  C04  C02  C03    69.68  30.0  1
 UYZ  Var_41    C35  C36  C02  C03   -69.68  30.0  1
 UYZ  Var_42    C07  N06  C05  C04   176.32  30.0  1
 UYZ  Var_43    C08  C07  N06  C05  -170.25  30.0  1
 UYZ  Var_44    C36  C35  N06  C07  -176.92  30.0  1
 UYZ  Var_45    C35  N06  C07  C08    64.74  30.0  3
 UYZ  Var_46    N06  C07  C08  C09    71.04  30.0  1
 UYZ  Var_47    N06  C07  C08  C11  -107.27  30.0  1
 UYZ  Var_48    O34  C33  C32  N14   172.45  30.0  1
 UYZ  Var_49    H30  C32  N14  C13   -55.90  30.0  1
 UYZ  Var_50    H31  C32  N14  C13    62.75  30.0  1
 UYZ  Var_51    H2   C15  N14  C13   -86.38  30.0  1
 UYZ  Var_52    H3   C15  N14  C13    32.33  30.0  1
 UYZ  Var_53    H30  C32  N14  C15   159.30  30.0  1
 UYZ  Var_54    H31  C32  N14  C15   -82.05  30.0  1
 UYZ  Var_55    H27  C19  C16  C15    62.86  30.0  3
 UYZ  Var_56    H28  C19  C16  C15   -54.60  30.0  3
 UYZ  Var_57    H38  N31  C16  C15   159.29  30.0  1
 UYZ  Var_58    H4   C17  C16  C15   -62.17  30.0  3
 UYZ  Var_59    H5   C17  C16  C15    55.05  30.0  3
 UYZ  Var_60    H27  C19  C16  C17  -177.03  30.0  3
 UYZ  Var_61    H28  C19  C16  C17    65.51  30.0  3
 UYZ  Var_62    H2   C15  C16  C17    51.12  30.0  1
 UYZ  Var_63    H3   C15  C16  C17   -65.11  30.0  1
 UYZ  Var_64    H38  N31  C16  C17    40.04  30.0  1
 UYZ  Var_65    H25  C18  N21  C20   171.14  30.0  1
 UYZ  Var_66    H26  C18  N21  C20   -73.17  30.0  1
 UYZ  Var_67    H6   C20  N21  C22    31.54  30.0  1
 UYZ  Var_68    H7   C20  N21  C22   -86.52  30.0  1
 UYZ  Var_69    H25  C18  N21  C22   -28.10  30.0  1
 UYZ  Var_70    H26  C18  N21  C22    87.59  30.0  1
 UYZ  Var_71    H18  C05  C04  C02   -68.06  30.0  1
 UYZ  Var_72    H19  C05  C04  C02   175.81  30.0  1
 UYZ  Var_73    H32  C35  C36  C02  -176.19  30.0  1
 UYZ  Var_74    H33  C35  C36  C02    67.86  30.0  1
 UYZ  Var_75    H34  C36  C02  C04   173.75  30.0  1
 UYZ  Var_76    H35  C36  C02  C04   -69.41  30.0  1
 UYZ  Var_77    H32  C35  N06  C05   178.29  30.0  1
 UYZ  Var_78    H33  C35  N06  C05   -65.20  30.0  1
 UYZ  Var_79    H6   C20  C19  C16   172.82  30.0  1
 UYZ  Var_80    H7   C20  C19  C16   -70.69  30.0  1
 UYZ  Var_81    H25  C18  C17  C16  -173.49  30.0  1
 UYZ  Var_82    H26  C18  C17  C16    69.95  30.0  1
 UYZ  Var_83    H6   C20  N21  C18  -168.21  30.0  1
 UYZ  Var_84    H7   C20  N21  C18    73.73  30.0  1
 UYZ  Var_85    H2   C15  C16  C19   169.93  30.0  1
 UYZ  Var_86    H3   C15  C16  C19    53.70  30.0  1
 UYZ  Var_87    H38  N31  C16  C19   -78.54  30.0  1
 UYZ  Var_88    H4   C17  C16  C19   176.53  30.0  3
 UYZ  Var_89    H5   C17  C16  C19   -66.25  30.0  3
 UYZ  Var_90    H2   C15  N14  C32    57.50  30.0  1
 UYZ  Var_91    H3   C15  N14  C32   176.22  30.0  1
 UYZ  Var_92    H18  C05  N06  C35    65.10  30.0  1
 UYZ  Var_93    H19  C05  N06  C35  -178.41  30.0  1
 UYZ  Var_94    H16  C04  C02  C36  -173.81  30.0  1
 UYZ  Var_95    H17  C04  C02  C36    69.51  30.0  1
 UYZ  Var_96    H16  C04  C05  N06   179.23  30.0  1
 UYZ  Var_97    H17  C04  C05  N06   -64.89  30.0  1
 UYZ  Var_98    H34  C36  C35  N06  -179.14  30.0  1
 UYZ  Var_99    H35  C36  C35  N06    64.98  30.0  1
 UYZ  Var_100   H27  C19  C20  N21   176.45  30.0  1
 UYZ  Var_101   H28  C19  C20  N21   -67.05  30.0  1
 UYZ  Var_102   H4   C17  C18  N21  -175.41  30.0  1
 UYZ  Var_103   H5   C17  C18  N21    67.62  30.0  1
 UYZ  Var_104   H30  C32  C33  N31  -130.80  30.0  1
 UYZ  Var_105   H31  C32  C33  N31   115.98  30.0  1
 UYZ  Var_106   H27  C19  C16  N31   -56.99  30.0  3
 UYZ  Var_107   H28  C19  C16  N31  -174.44  30.0  3
 UYZ  Var_108   H2   C15  C16  N31   -68.29  30.0  1
 UYZ  Var_109   H3   C15  C16  N31   175.48  30.0  1
 UYZ  Var_110   H4   C17  C16  N31    55.83  30.0  3
 UYZ  Var_111   H5   C17  C16  N31   173.06  30.0  3
 UYZ  Var_112   H16  C04  C02  C01    66.93  30.0  1
 UYZ  Var_113   H17  C04  C02  C01   -49.75  30.0  1
 UYZ  Var_114   H34  C36  C02  C01   -67.06  30.0  1
 UYZ  Var_115   H35  C36  C02  C01    49.78  30.0  1
 UYZ  Var_116   H16  C04  C02  C03   -52.84  30.0  1
 UYZ  Var_117   H17  C04  C02  C03  -169.52  30.0  1
 UYZ  Var_118   H34  C36  C02  C03    52.73  30.0  1
 UYZ  Var_119   H35  C36  C02  C03   169.57  30.0  1
 UYZ  Var_120   H13  C03  C02  C04  -179.44  30.0  3
 UYZ  Var_121   H14  C03  C02  C04   -59.06  30.0  3
 UYZ  Var_122   H15  C03  C02  C04    61.30  30.0  3
 UYZ  Var_123   H10  C01  C02  C04    58.84  30.0  3
 UYZ  Var_124   H11  C01  C02  C04   178.94  30.0  3
 UYZ  Var_125   H12  C01  C02  C04   -61.26  30.0  3
 UYZ  Var_126   H20  C07  N06  C05   -49.64  30.0  1
 UYZ  Var_127   H21  C07  N06  C05    66.57  30.0  1
 UYZ  Var_128   H18  C05  N06  C07   -60.26  30.0  1
 UYZ  Var_129   H19  C05  N06  C07    56.23  30.0  1
 UYZ  Var_130   H32  C35  N06  C07   -56.88  30.0  1
 UYZ  Var_131   H33  C35  N06  C07    59.64  30.0  1
 UYZ  Var_132   H20  C07  C08  C09   -48.41  30.0  1
 UYZ  Var_133   H21  C07  C08  C09  -164.44  30.0  1
 UYZ  Var_134   H20  C07  C08  C11   133.28  30.0  1
 UYZ  Var_135   H21  C07  C08  C11    17.25  30.0  1
 UYZ  Var_136   H20  C07  N06  C35  -174.66  30.0  1
 UYZ  Var_137   H21  C07  N06  C35   -58.44  30.0  1
 UYZ  Var_138   H13  C03  C02  C36   -60.35  30.0  3
 UYZ  Var_139   H14  C03  C02  C36    60.03  30.0  3
 UYZ  Var_140   H15  C03  C02  C36  -179.62  30.0  3
 UYZ  Var_141   H10  C01  C02  C36   -59.03  30.0  3
 UYZ  Var_142   H11  C01  C02  C36    61.07  30.0  3
 UYZ  Var_143   H12  C01  C02  C36  -179.12  30.0  3
 UYZ  Var_144   H30  C32  C33  O34    50.72  30.0  1
 UYZ  Var_145   H31  C32  C33  O34   -62.49  30.0  1
 UYZ  Var_146   H13  C03  C02  C01    60.16  30.0  3
 UYZ  Var_147   H14  C03  C02  C01  -179.46  30.0  3
 UYZ  Var_148   H15  C03  C02  C01   -59.11  30.0  3
 UYZ  Var_149   H10  C01  C02  C03   179.91  30.0  3
 UYZ  Var_150   H11  C01  C02  C03   -59.99  30.0  3
 UYZ  Var_151   H12  C01  C02  C03    59.82  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
 UYZ  plan-1  C10  0.020
 UYZ  plan-1  C13  0.020
 UYZ  plan-1  C07  0.020
 UYZ  plan-1  C08  0.020
 UYZ  plan-1  C09  0.020
 UYZ  plan-1  C11  0.020
 UYZ  plan-1  C12  0.020
 UYZ  plan-1  N14  0.020
 UYZ  plan-1  H1   0.020
 UYZ  plan-1  H22  0.020
 UYZ  plan-1  H23  0.020
 UYZ  plan-1  H24  0.020
 UYZ  plan-2  C16  0.020
 UYZ  plan-2  C32  0.020
 UYZ  plan-2  C33  0.020
 UYZ  plan-2  N31  0.020
 UYZ  plan-2  H38  0.020
 UYZ  plan-2  O34  0.020
 UYZ  plan-3  C22  0.020
 UYZ  plan-3  C24  0.020
 UYZ  plan-3  C26  0.020
 UYZ  plan-3  C28  0.020
 UYZ  plan-3  C27  0.020
 UYZ  plan-3  C29  0.020
 UYZ  plan-3  N21  0.020
 UYZ  plan-3  N23  0.020
 UYZ  plan-3  N25  0.020
 UYZ  plan-3  N30  0.020
 UYZ  plan-3  H8   0.020
 UYZ  plan-3  H9   0.020
 UYZ  plan-3  H29  0.020
 UYZ  plan-3  H37  0.020

