# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 06:29:26 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C(=O)OC(C)(C)C)nc5[nH]ccc35
#
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
 U8P  U8P  'tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate'  ligand  70  40  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U8P
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
 U8P  C10  C  CR15  0   0.013  21.8237  13.5401   8.3690
 U8P  C11  C  CR5   0  -0.191  21.8604  14.7651   9.0064
 U8P  C12  C  CR6   0   0.283  21.2357  15.1680  10.2541
 U8P  C01  C  CH3   0  -0.669  22.1617   9.6300   2.3283
 U8P  C02  C  CH2   0  -0.598  21.3136  10.8730   2.1480
 U8P  C06  C  C     0  -0.245  22.3995  13.1082   4.7749
 U8P  C07  C  C     0   0.065  22.7852  12.7055   6.2087
 U8P  C08  C  C     0  -0.255  21.7769  11.5470   6.0799
 U8P  C14  C  CR6   0   0.580  20.5498  16.9245  11.5678
 U8P  C16  C  CR6   0   0.374  20.8091  19.3668  11.0215
 U8P  C17  C  CR16  0  -0.345  20.5134  20.6335  11.5529
 U8P  C18  C  CR16  0  -0.249  20.8476  21.7841  10.8747
 U8P  C19  C  CR6   0  -0.097  21.4943  21.7270   9.6387
 U8P  C20  C  C     0   0.597  21.8377  22.9919   8.9494
 U8P  C22  C  CT    0   0.187  22.9710  23.8281   6.9393
 U8P  C23  C  CH3   0  -0.670  23.9962  24.7100   7.6406
 U8P  C24  C  CH3   0  -0.671  21.8033  24.6359   6.3872
 U8P  C25  C  CH3   0  -0.657  23.6417  23.0530   5.8125
 U8P  C27  C  CR16  0  -0.264  21.7843  20.4708   9.1109
 U8P  C28  C  CR16  0  -0.312  21.4497  19.3061   9.7782
 U8P  C30  C  CR56  0   0.511  20.1402  14.8841  12.3298
 U8P  C31  C  CR56  0  -0.043  20.7440  14.2754  11.2064
 U8P  C32  C  CR15  0  -0.487  20.6620  12.8606  11.4104
 U8P  C33  C  CR15  0   0.003  20.0268  12.6818  12.5998
 U8P  C35  C  CR15  0  -0.036  22.6120  15.5813   8.1319
 U8P  C37  C  CH2   0  -0.528  24.2398  12.2388   6.2922
 U8P  C38  C  CSP   0   0.123  24.5269  11.6165   7.5744
 U8P  N05  N  N     0  -0.588  21.8339  11.7593   4.6265
 U8P  N09  N  NR5   0  -0.316  22.5019  13.6871   7.2201
 U8P  N13  N  N     0  -0.520  21.1388  16.4816  10.4611
 U8P  N15  N  NH1   0  -0.779  20.4373  18.2774  11.7792
 U8P  N29  N  N     0  -0.488  20.0239  16.1840  12.5377
 U8P  N34  N  NR15  0  -0.669  19.7113  13.9021  13.1514
 U8P  N36  N  N     0  -0.267  22.9981  14.9169   7.0677
 U8P  N39  N  NS    0  -0.251  24.7342  11.1283   8.5946
 U8P  O04  O  OS    0  -0.651  19.7611  12.6134   3.3695
 U8P  O21  O  O2    0  -0.483  22.5048  22.7743   7.8286
 U8P  O26  O  O     0  -0.456  21.5363  24.0819   9.3800
 U8P  O40  O  OS    0  -0.659  19.8637  10.2844   4.3030
 U8P  S03  S  S     0   1.359  20.5290  11.4096   3.6593
 U8P  H1   H  HCR5  0   0.311  21.3510  12.6104   8.6385
 U8P  H2   H  HCH3  0   0.260  22.5978   9.3586   1.3680
 U8P  H3   H  HCH3  0   0.248  22.9762   9.8003   3.0293
 U8P  H4   H  HCH3  0   0.247  21.5694   8.7858   2.6755
 U8P  H5   H  HCH2  0   0.301  21.8973  11.7225   1.7888
 U8P  H6   H  HCH2  0   0.307  20.4946  10.7099   1.4442
 U8P  H7   H  H     0   0.283  23.2118  13.3398   4.0873
 U8P  H8   H  H     0   0.280  21.6541  13.9055   4.7581
 U8P  H9   H  H     0   0.280  20.8063  11.7795   6.5234
 U8P  H10  H  H     0   0.285  22.1067  10.5626   6.4089
 U8P  H11  H  HCR6  0   0.269  20.0137  20.7073  12.5118
 U8P  H12  H  HCR6  0   0.257  20.6036  22.7418  11.3148
 U8P  H13  H  HCH3  0   0.245  23.5567  25.3179   8.4279
 U8P  H14  H  HCH3  0   0.236  24.8003  24.1087   8.0676
 U8P  H15  H  HCH3  0   0.237  24.4426  25.3859   6.9100
 U8P  H16  H  HCH3  0   0.245  21.3371  25.2701   7.1377
 U8P  H17  H  HCH3  0   0.237  22.1684  25.2807   5.5870
 U8P  H18  H  HCH3  0   0.236  21.0422  23.9810   5.9600
 U8P  H19  H  HCH3  0   0.237  24.4709  22.4502   6.1854
 U8P  H20  H  HCH3  0   0.237  22.9344  22.3939   5.3069
 U8P  H21  H  HCH3  0   0.232  24.0398  23.7480   5.0737
 U8P  H22  H  HCR6  0   0.256  22.2807  20.3803   8.1546
 U8P  H23  H  HCR6  0   0.305  21.6845  18.3534   9.3363
 U8P  H24  H  HCR5  0   0.256  21.0285  12.0689  10.7789
 U8P  H25  H  HCR5  0   0.291  19.7701  11.7697  13.1131
 U8P  H26  H  HCR5  0   0.274  22.8809  16.6185   8.2571
 U8P  H27  H  HCH2  0   0.332  24.4456  11.5180   5.4980
 U8P  H28  H  HCH2  0   0.341  24.9160  13.0844   6.1499
 U8P  H29  H  HNH1  0   0.409  19.9750  18.4958  12.6495
 U8P  H30  H  HNR5  0   0.414  19.2438  14.0431  14.0328

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
 U8P  C02  C01  single    1.515  0.020  1.515
 U8P  C02  S03  single    1.785  0.020  1.785
 U8P  O04  S03  double    1.457  0.020  1.457
 U8P  S03  O40  double    1.457  0.020  1.457
 U8P  S03  N05  single    1.661  0.020  1.661
 U8P  N05  C06  single    1.470  0.020  1.470
 U8P  N05  C08  single    1.470  0.020  1.470
 U8P  C06  C07  single    1.538  0.020  1.538
 U8P  C25  C22  single    1.523  0.020  1.523
 U8P  C08  C07  single    1.541  0.020  1.541
 U8P  C07  C37  single    1.530  0.020  1.530
 U8P  C07  N09  single    1.438  0.020  1.438
 U8P  N36  N09  aromatic  1.335  0.020  1.335
 U8P  N36  C35  aromatic  1.313  0.020  1.313
 U8P  C37  C38  single    1.454  0.020  1.454
 U8P  C22  C24  single    1.524  0.020  1.524
 U8P  C22  C23  single    1.523  0.020  1.523
 U8P  C22  O21  single    1.456  0.020  1.456
 U8P  N09  C10  aromatic  1.342  0.020  1.342
 U8P  O21  C20  single    1.322  0.020  1.322
 U8P  C35  C11  aromatic  1.413  0.020  1.413
 U8P  C38  N39  triple    1.150  0.020  1.150
 U8P  C10  C11  aromatic  1.381  0.020  1.381
 U8P  C11  C12  single    1.452  0.020  1.452
 U8P  C20  O26  double    1.210  0.020  1.210
 U8P  C20  C19  single    1.481  0.020  1.481
 U8P  C27  C19  aromatic  1.393  0.020  1.393
 U8P  C27  C28  aromatic  1.383  0.020  1.383
 U8P  C19  C18  aromatic  1.396  0.020  1.396
 U8P  C28  C16  aromatic  1.400  0.020  1.400
 U8P  C12  N13  aromatic  1.333  0.020  1.333
 U8P  C12  C31  aromatic  1.395  0.020  1.395
 U8P  N13  C14  aromatic  1.330  0.020  1.330
 U8P  C32  C31  aromatic  1.432  0.020  1.432
 U8P  C32  C33  aromatic  1.360  0.020  1.360
 U8P  C31  C30  aromatic  1.413  0.020  1.413
 U8P  C18  C17  aromatic  1.377  0.020  1.377
 U8P  C16  C17  aromatic  1.405  0.020  1.405
 U8P  C16  N15  single    1.378  0.020  1.378
 U8P  C14  N15  single    1.374  0.020  1.374
 U8P  C14  N29  aromatic  1.329  0.020  1.329
 U8P  C33  N34  aromatic  1.376  0.020  1.376
 U8P  C30  N29  aromatic  1.321  0.020  1.321
 U8P  C30  N34  aromatic  1.350  0.020  1.350
 U8P  C10  H1   single    0.930  0.020  1.080
 U8P  C01  H2   single    0.970  0.020  1.090
 U8P  C01  H3   single    0.970  0.020  1.090
 U8P  C01  H4   single    0.970  0.020  1.090
 U8P  C02  H5   single    0.970  0.020  1.090
 U8P  C02  H6   single    0.970  0.020  1.090
 U8P  C06  H7   single    0.970  0.020  1.090
 U8P  C06  H8   single    0.970  0.020  1.090
 U8P  C08  H9   single    0.970  0.020  1.090
 U8P  C08  H10  single    0.970  0.020  1.090
 U8P  C17  H11  single    0.930  0.020  1.080
 U8P  C18  H12  single    0.930  0.020  1.080
 U8P  C23  H13  single    0.970  0.020  1.090
 U8P  C23  H14  single    0.970  0.020  1.090
 U8P  C23  H15  single    0.970  0.020  1.090
 U8P  C24  H16  single    0.970  0.020  1.090
 U8P  C24  H17  single    0.970  0.020  1.090
 U8P  C24  H18  single    0.970  0.020  1.090
 U8P  C25  H19  single    0.970  0.020  1.090
 U8P  C25  H20  single    0.970  0.020  1.090
 U8P  C25  H21  single    0.970  0.020  1.090
 U8P  C27  H22  single    0.930  0.020  1.080
 U8P  C28  H23  single    0.930  0.020  1.080
 U8P  C32  H24  single    0.930  0.020  1.080
 U8P  C33  H25  single    0.930  0.020  1.080
 U8P  C35  H26  single    0.930  0.020  1.080
 U8P  C37  H27  single    0.970  0.020  1.090
 U8P  C37  H28  single    0.970  0.020  1.090
 U8P  N15  H29  single    0.860  0.020  1.020
 U8P  N34  H30  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
 U8P  H1   C10  N09  122.03  3.000
 U8P  H1   C10  C11  131.42  3.000
 U8P  N09  C10  C11  106.52  3.000
 U8P  C35  C11  C12  126.90  3.000
 U8P  C12  C11  C10  129.12  3.000
 U8P  C35  C11  C10  103.94  3.000
 U8P  N13  C12  C31  119.93  3.000
 U8P  C31  C12  C11  124.10  3.000
 U8P  N13  C12  C11  115.97  3.000
 U8P  H4   C01  H3   108.86  3.000
 U8P  H4   C01  H2   107.82  3.000
 U8P  H3   C01  H2   107.89  3.000
 U8P  H4   C01  C02  111.70  3.000
 U8P  H3   C01  C02  111.54  3.000
 U8P  H2   C01  C02  108.89  3.000
 U8P  H6   C02  H5   107.77  3.000
 U8P  H6   C02  S03  105.12  3.000
 U8P  H5   C02  S03  106.24  3.000
 U8P  H6   C02  C01  111.95  3.000
 U8P  H5   C02  C01  112.22  3.000
 U8P  S03  C02  C01  113.06  3.000
 U8P  H8   C06  H7   110.14  3.000
 U8P  H8   C06  N05  113.95  3.000
 U8P  H7   C06  N05  114.73  3.000
 U8P  H8   C06  C07  112.13  3.000
 U8P  H7   C06  C07  117.19  3.000
 U8P  N05  C06  C07   87.15  3.000
 U8P  N09  C07  C37  110.93  3.000
 U8P  N09  C07  C08  116.30  3.000
 U8P  C37  C07  C08  113.41  3.000
 U8P  N09  C07  C06  115.31  3.000
 U8P  C37  C07  C06  111.66  3.000
 U8P  C08  C07  C06   87.41  3.000
 U8P  H10  C08  H9   109.81  3.000
 U8P  H10  C08  N05  114.67  3.000
 U8P  H9   C08  N05  113.90  3.000
 U8P  H10  C08  C07  117.14  3.000
 U8P  H9   C08  C07  112.80  3.000
 U8P  N05  C08  C07   87.06  3.000
 U8P  N29  C14  N15  113.83  3.000
 U8P  N29  C14  N13  126.67  3.000
 U8P  N15  C14  N13  119.50  3.000
 U8P  N15  C16  C28  125.28  3.000
 U8P  N15  C16  C17  116.61  3.000
 U8P  C28  C16  C17  118.12  3.000
 U8P  H11  C17  C18  119.40  3.000
 U8P  H11  C17  C16  119.54  3.000
 U8P  C18  C17  C16  121.06  3.000
 U8P  H12  C18  C19  120.05  3.000
 U8P  H12  C18  C17  118.99  3.000
 U8P  C19  C18  C17  120.96  3.000
 U8P  C27  C19  C20  123.06  3.000
 U8P  C27  C19  C18  117.95  3.000
 U8P  C20  C19  C18  118.99  3.000
 U8P  O26  C20  O21  125.13  3.000
 U8P  O26  C20  C19  123.09  3.000
 U8P  O21  C20  C19  111.78  3.000
 U8P  O21  C22  C25  102.98  3.000
 U8P  O21  C22  C24  111.09  3.000
 U8P  C25  C22  C24  109.83  3.000
 U8P  O21  C22  C23  110.70  3.000
 U8P  C24  C22  C23  112.07  3.000
 U8P  C25  C22  C23  109.80  3.000
 U8P  H15  C23  H14  107.58  3.000
 U8P  H15  C23  H13  107.69  3.000
 U8P  H14  C23  H13  108.82  3.000
 U8P  H15  C23  C22  109.01  3.000
 U8P  H14  C23  C22  110.92  3.000
 U8P  H13  C23  C22  112.64  3.000
 U8P  H18  C24  H17  107.52  3.000
 U8P  H18  C24  H16  108.74  3.000
 U8P  H17  C24  H16  107.76  3.000
 U8P  H18  C24  C22  110.99  3.000
 U8P  H17  C24  C22  108.83  3.000
 U8P  H16  C24  C22  112.81  3.000
 U8P  H21  C25  H20  107.93  3.000
 U8P  H21  C25  H19  107.85  3.000
 U8P  H20  C25  H19  108.51  3.000
 U8P  H21  C25  C22  109.75  3.000
 U8P  H20  C25  C22  111.39  3.000
 U8P  H19  C25  C22  111.28  3.000
 U8P  H22  C27  C28  117.86  3.000
 U8P  H22  C27  C19  120.41  3.000
 U8P  C28  C27  C19  121.74  3.000
 U8P  H23  C28  C27  119.64  3.000
 U8P  H23  C28  C16  120.19  3.000
 U8P  C27  C28  C16  120.17  3.000
 U8P  N34  C30  N29  126.27  3.000
 U8P  N34  C30  C31  107.83  3.000
 U8P  N29  C30  C31  125.90  3.000
 U8P  C32  C31  C30  106.73  3.000
 U8P  C30  C31  C12  114.69  3.000
 U8P  C32  C31  C12  138.58  3.000
 U8P  H24  C32  C33  125.10  3.000
 U8P  H24  C32  C31  128.56  3.000
 U8P  C33  C32  C31  106.34  3.000
 U8P  H25  C33  N34  120.34  3.000
 U8P  H25  C33  C32  129.72  3.000
 U8P  N34  C33  C32  109.94  3.000
 U8P  H26  C35  N36  120.49  3.000
 U8P  H26  C35  C11  128.05  3.000
 U8P  N36  C35  C11  111.47  3.000
 U8P  H28  C37  H27  107.43  3.000
 U8P  H28  C37  C38  108.91  3.000
 U8P  H27  C37  C38  108.76  3.000
 U8P  H28  C37  C07  110.21  3.000
 U8P  H27  C37  C07  109.93  3.000
 U8P  C38  C37  C07  111.50  3.000
 U8P  N39  C38  C37  180.00  3.000
 U8P  S03  N05  C08  120.98  3.000
 U8P  C08  N05  C06   92.73  3.000
 U8P  S03  N05  C06  123.64  3.000
 U8P  N36  N09  C07  118.39  3.000
 U8P  N36  N09  C10  112.74  3.000
 U8P  C07  N09  C10  128.83  3.000
 U8P  C14  N13  C12  119.31  3.000
 U8P  H29  N15  C16  115.25  3.000
 U8P  H29  N15  C14  112.54  3.000
 U8P  C16  N15  C14  132.20  3.000
 U8P  C30  N29  C14  113.48  3.000
 U8P  H30  N34  C33  125.53  3.000
 U8P  H30  N34  C30  125.30  3.000
 U8P  C33  N34  C30  109.16  3.000
 U8P  N09  N36  C35  105.33  3.000
 U8P  C22  O21  C20  124.08  3.000
 U8P  O40  S03  O04  119.02  3.000
 U8P  O40  S03  N05  105.31  3.000
 U8P  O04  S03  N05  110.84  3.000
 U8P  N05  S03  C02  102.18  3.000
 U8P  O40  S03  C02  110.03  3.000
 U8P  O04  S03  C02  108.16  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
 U8P  CONST_01  C35  N36  N09  C10     0.00   0.0  0
 U8P  CONST_02  N36  C35  C11  C10     0.00   0.0  0
 U8P  CONST_05  N09  N36  C35  C11     0.00   0.0  0
 U8P  CONST_06  N36  N09  C10  C11     0.00   0.0  0
 U8P  CONST_07  C14  N13  C12  C11   180.00   0.0  0
 U8P  CONST_08  C32  C31  C12  C11     0.00   0.0  0
 U8P  CONST_09  C30  C31  C12  C11   180.00   0.0  0
 U8P  CONST_10  N36  C35  C11  C12   180.00   0.0  0
 U8P  CONST_11  N09  C10  C11  C12   180.00   0.0  0
 U8P  CONST_12  N29  C14  N13  C12     0.00   0.0  0
 U8P  CONST_13  C33  C32  C31  C12   180.00   0.0  0
 U8P  CONST_14  N29  C30  C31  C12     0.00   0.0  0
 U8P  CONST_15  N34  C30  C31  C12   180.00   0.0  0
 U8P  CONST_16  C31  C12  N13  C14     0.00   0.0  0
 U8P  CONST_17  C31  C30  N29  C14     0.00   0.0  0
 U8P  CONST_18  N34  C30  N29  C14   180.00   0.0  0
 U8P  CONST_19  C19  C27  C28  C16     0.00   0.0  0
 U8P  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 U8P  CONST_21  C27  C19  C18  C17     0.00   0.0  0
 U8P  CONST_22  C27  C28  C16  C17     0.00   0.0  0
 U8P  CONST_23  C28  C27  C19  C18     0.00   0.0  0
 U8P  CONST_24  C28  C16  C17  C18     0.00   0.0  0
 U8P  CONST_25  N13  C12  C31  C30     0.00   0.0  0
 U8P  CONST_26  C33  C32  C31  C30     0.00   0.0  0
 U8P  CONST_27  N13  C14  N29  C30     0.00   0.0  0
 U8P  CONST_28  C32  C33  N34  C30     0.00   0.0  0
 U8P  CONST_29  C35  C11  C12  C31   180.00   0.0  0
 U8P  CONST_30  N34  C33  C32  C31     0.00   0.0  0
 U8P  CONST_31  C33  N34  C30  C31     0.00   0.0  0
 U8P  CONST_32  N13  C12  C31  C32   180.00   0.0  0
 U8P  CONST_33  N29  C30  C31  C32   180.00   0.0  0
 U8P  CONST_34  N34  C30  C31  C32     0.00   0.0  0
 U8P  CONST_35  N29  C30  N34  C33   180.00   0.0  0
 U8P  CONST_36  N09  C10  C11  C35     0.00   0.0  0
 U8P  CONST_37  N13  C12  C11  C35     0.00   0.0  0
 U8P  CONST_38  C07  N09  C10  C11   180.00   0.0  0
 U8P  CONST_39  C35  N36  N09  C07   180.00   0.0  0
 U8P  CONST_40  N15  C14  N13  C12   180.00   0.0  0
 U8P  CONST_41  C20  C19  C18  C17   180.00   0.0  0
 U8P  CONST_42  N15  C16  C17  C18   180.00   0.0  0
 U8P  CONST_43  C28  C27  C19  C20   180.00   0.0  0
 U8P  CONST_44  N15  C16  C28  C27   180.00   0.0  0
 U8P  CONST_45  N15  C14  N29  C30   180.00   0.0  0
 U8P  CONST_46  H26  C35  C11  C10   180.00   0.0  0
 U8P  CONST_47  H1   C10  C11  C12     0.00   0.0  0
 U8P  CONST_48  H24  C32  C31  C12     0.00   0.0  0
 U8P  CONST_49  H22  C27  C28  C16   180.00   0.0  0
 U8P  CONST_50  H12  C18  C17  C16   180.00   0.0  0
 U8P  CONST_51  H23  C28  C16  C17   180.00   0.0  0
 U8P  CONST_52  H11  C17  C18  C19   180.00   0.0  0
 U8P  CONST_53  H25  C33  N34  C30   180.00   0.0  0
 U8P  CONST_54  H30  N34  C30  C31   180.00   0.0  0
 U8P  Var_01    C07  C08  N05  C06   -18.26  30.0  1
 U8P  Var_02    C28  C16  N15  C14    -0.93  30.0  1
 U8P  Var_03    N13  C14  N15  C16     1.56  30.0  3
 U8P  Var_04    C06  N05  S03  C02    95.31  30.0  3
 U8P  Var_05    O21  C20  C19  C18   176.76  30.0  1
 U8P  Var_06    N05  S03  C02  C01    62.25  30.0  3
 U8P  Var_07    C25  C22  O21  C20  -179.05  30.0  1
 U8P  Var_08    H19  C25  C22  C23    57.42  30.0  3
 U8P  Var_09    H16  C24  C22  C23   -53.14  30.0  3
 U8P  Var_10    H13  C23  C22  C24    55.17  30.0  3
 U8P  Var_11    H27  C37  C38  N39  -122.96  30.0  2
 U8P  Var_12    H2   C01  C02  S03   179.46  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 U8P  chir_01  C07  C08  C06  N09  negativ

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
 U8P  plan-1  C10  0.020
 U8P  plan-1  C11  0.020
 U8P  plan-1  C12  0.020
 U8P  plan-1  C07  0.020
 U8P  plan-1  C35  0.020
 U8P  plan-1  N09  0.020
 U8P  plan-1  N36  0.020
 U8P  plan-1  H1   0.020
 U8P  plan-1  H26  0.020
 U8P  plan-2  C19  0.020
 U8P  plan-2  C20  0.020
 U8P  plan-2  O21  0.020
 U8P  plan-2  O26  0.020
 U8P  plan-3  C16  0.020
 U8P  plan-3  C17  0.020
 U8P  plan-3  C18  0.020
 U8P  plan-3  C19  0.020
 U8P  plan-3  C20  0.020
 U8P  plan-3  C27  0.020
 U8P  plan-3  C28  0.020
 U8P  plan-3  N15  0.020
 U8P  plan-3  H11  0.020
 U8P  plan-3  H12  0.020
 U8P  plan-3  H22  0.020
 U8P  plan-3  H23  0.020
 U8P  plan-4  C11  0.020
 U8P  plan-4  C12  0.020
 U8P  plan-4  C14  0.020
 U8P  plan-4  C30  0.020
 U8P  plan-4  C31  0.020
 U8P  plan-4  C32  0.020
 U8P  plan-4  C33  0.020
 U8P  plan-4  N13  0.020
 U8P  plan-4  N15  0.020
 U8P  plan-4  N29  0.020
 U8P  plan-4  N34  0.020
 U8P  plan-4  H24  0.020
 U8P  plan-4  H25  0.020
 U8P  plan-4  H30  0.020

