# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 15:48:52 2022
#   Inital geometry file: a 219 line input string
#   Ligand name: (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc(CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6ccccc6)C(=O)N2)c4)cc3
#
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
 U5Y  U5Y  (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide  ligand  88  49  .  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_U5Y
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
 U5Y  C02  C  C     0   0.530  -142.9055  -93.3995  36.7840
 U5Y  O01  O  O     0  -0.479  -144.0651  -93.1130  37.0368
 U5Y  C34  C  CH2   0  -0.561  -141.9830  -94.0477  37.7940
 U5Y  C35  C  CH2   0  -0.525  -141.8965  -95.5731  37.6118
 U5Y  C36  C  CR6   0   0.145  -143.1917  -96.2707  37.9201
 U5Y  C37  C  CR16  0  -0.380  -144.1052  -96.5372  36.9056
 U5Y  C38  C  CR6   0   0.367  -145.3231  -97.1387  37.2036
 U5Y  C47  C  CR16  0  -0.345  -145.6330  -97.4985  38.5088
 U5Y  C48  C  CR16  0  -0.231  -144.7140  -97.2432  39.5150
 U5Y  C49  C  CR16  0  -0.326  -143.5039  -96.6278  39.2292
 U5Y  C15  C  CH2   0  -0.452  -138.4848  -89.2327  34.8134
 U5Y  C09  C  CR6   0   0.135  -139.7012  -89.6003  32.6273
 U5Y  C13  C  CR16  0  -0.236  -140.6845  -88.3091  30.8390
 U5Y  C10  C  CR16  0  -0.294  -138.7982  -90.1352  31.7103
 U5Y  C19  C  C     0   0.573  -143.3149  -93.6323  33.3823
 U5Y  C04  C  CH1   0  -0.224  -142.9999  -92.5860  34.4585
 U5Y  C05  C  CH2   0  -0.596  -142.1269  -91.4732  33.8727
 U5Y  C06  C  C     0   0.574  -141.9421  -90.3437  34.8699
 U5Y  C17  C  CH2   0  -0.269  -140.5660  -88.5339  35.7420
 U5Y  C16  C  CH2   0  -0.487  -139.2101  -87.9902  35.3105
 U5Y  C08  C  CH1   0  -0.170  -139.5864  -90.0106  34.0792
 U5Y  C14  C  CR16  0  -0.307  -140.6465  -88.6854  32.1769
 U5Y  C12  C  CR16  0  -0.263  -139.7790  -88.8428  29.9344
 U5Y  C11  C  CR16  0  -0.244  -138.8319  -89.7590  30.3767
 U5Y  N07  N  NT    0  -0.477  -140.7668  -89.6920  34.8724
 U5Y  N03  N  NH1   0  -0.614  -142.3347  -93.1840  35.5799
 U5Y  O33  O  O     0  -0.465  -142.8320  -94.7503  33.4076
 U5Y  O18  O  O     0  -0.492  -142.8541  -90.0156  35.6179
 U5Y  N20  N  NH1   0  -0.631  -144.1346  -93.1865  32.4118
 U5Y  C21  C  CH1   0  -0.207  -144.5803  -93.9888  31.3009
 U5Y  C22  C  C     0   0.569  -144.4491  -93.1712  30.0197
 U5Y  O32  O  O     0  -0.484  -144.8691  -92.0258  29.9721
 U5Y  C44  C  CH2   0  -0.514  -146.0486  -94.4273  31.4716
 U5Y  C43  C  C     0   0.127  -146.2117  -95.2357  32.7225
 U5Y  C42  C  C1    0  -0.296  -146.4724  -94.6129  33.9409
 U5Y  C45  C  C1    0  -0.299  -146.0073  -96.6115  32.7123
 U5Y  C41  C  C1    0  -0.289  -146.4905  -95.3336  35.1235
 U5Y  C46  C  C1    0  -0.305  -146.0211  -97.3480  33.8884
 U5Y  C40  C  C     0   0.295  -146.2476  -96.7003  35.0914
 U5Y  O39  O  O2    0  -0.511  -146.2512  -97.4367  36.2478
 U5Y  C24  C  CH2   0  -0.365  -143.7367  -93.2794  27.6575
 U5Y  C26  C  CR6   0   0.528  -141.4216  -92.2780  27.8075
 U5Y  C28  C  CR16  0  -0.402  -140.0874  -92.1978  27.4634
 U5Y  C25  C  CR6   0  -0.085  -142.2895  -93.2065  27.2496
 U5Y  C29  C  CR16  0  -0.248  -139.5876  -93.0861  26.5195
 U5Y  C30  C  CR16  0  -0.254  -140.4229  -94.0297  25.9401
 U5Y  C31  C  CR16  0  -0.282  -141.7611  -94.0829  26.3075
 U5Y  N23  N  NH1   0  -0.625  -143.8974  -93.8249  28.9882
 U5Y  H23  H  HCH2  0   0.264  -140.9784  -93.6285  37.7051
 U5Y  H24  H  HCH2  0   0.266  -142.3480  -93.8182  38.7953
 U5Y  H25  H  HCH2  0   0.263  -141.1155  -95.9428  38.2783
 U5Y  H26  H  HCH2  0   0.257  -141.5722  -95.8021  36.5939
 U5Y  H27  H  HCR6  0   0.267  -143.8568  -96.2684  35.8854
 U5Y  H34  H  HCR6  0   0.263  -146.5808  -97.9728  38.7297
 U5Y  H35  H  HCR6  0   0.256  -144.9507  -97.5231  40.5334
 U5Y  H36  H  HCR6  0   0.246  -142.7967  -96.4273  40.0252
 U5Y  H3   H  HCH2  0   0.250  -138.1291  -89.8259  35.6588
 U5Y  H4   H  HCH2  0   0.260  -137.6317  -89.0191  34.1712
 U5Y  H2   H  HCR6  0   0.254  -141.4278  -87.5963  30.5055
 U5Y  H1   H  HCR6  0   0.249  -138.0581  -90.8534  32.0453
 U5Y  H11  H  HCH1  0   0.291  -143.9395  -92.1584  34.8122
 U5Y  H12  H  HCH2  0   0.282  -141.1806  -91.8967  33.5331
 U5Y  H13  H  HCH2  0   0.296  -142.5977  -91.0432  32.9842
 U5Y  H5   H  HCH2  0   0.249  -141.3704  -87.8086  35.6173
 U5Y  H6   H  HCH2  0   0.243  -140.5568  -88.8461  36.7897
 U5Y  H18  H  HCH2  0   0.258  -138.6896  -87.4915  36.1267
 U5Y  H19  H  HCH2  0   0.242  -139.3298  -87.2661  34.5021
 U5Y  H14  H  HCH1  0   0.280  -139.3705  -91.0805  34.1280
 U5Y  H17  H  HCR6  0   0.254  -141.3674  -88.2584  32.8634
 U5Y  H16  H  HCR6  0   0.253  -139.8111  -88.5514  28.8925
 U5Y  H15  H  HCR6  0   0.255  -138.1204  -90.1847  29.6802
 U5Y  H37  H  HNH1  0   0.402  -141.3822  -93.4868  35.4429
 U5Y  H38  H  HNH1  0   0.404  -144.5556  -92.2735  32.5056
 U5Y  H7   H  HCH1  0   0.289  -143.9499  -94.8776  31.2637
 U5Y  H30  H  HCH2  0   0.263  -146.6821  -93.5378  31.4986
 U5Y  H31  H  HCH2  0   0.268  -146.3422  -95.0082  30.5944
 U5Y  H29  H  H     0   0.256  -146.6570  -93.5459  33.9710
 U5Y  H32  H  H     0   0.253  -145.8099  -97.1174  31.7743
 U5Y  H28  H  H     0   0.273  -146.6804  -94.8333  36.0650
 U5Y  H33  H  H     0   0.266  -145.8440  -98.4160  33.8717
 U5Y  H8   H  HCH2  0   0.274  -144.2056  -92.2976  27.6316
 U5Y  H9   H  HCH2  0   0.275  -144.2739  -93.9085  26.9453
 U5Y  H10  H  HCR6  0   0.282  -139.4509  -91.4530  27.9234
 U5Y  H20  H  HCR6  0   0.267  -138.5435  -93.0348  26.2407
 U5Y  H21  H  HCR6  0   0.260  -140.0362  -94.7223  25.2047
 U5Y  H22  H  HCR6  0   0.265  -142.4152  -94.8187  25.8553
 U5Y  H39  H  HNH1  0   0.408  -143.5722  -94.7678  29.1351
 U5Y  F27  F  F     0  -0.309  -141.9043  -91.4168  28.7187

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
 U5Y  C30  C31  aromatic  1.389  0.020  1.389
 U5Y  C30  C29  aromatic  1.387  0.020  1.387
 U5Y  C31  C25  aromatic  1.391  0.020  1.391
 U5Y  C29  C28  aromatic  1.389  0.020  1.389
 U5Y  C25  C24  single    1.505  0.020  1.505
 U5Y  C25  C26  aromatic  1.388  0.020  1.388
 U5Y  C28  C26  aromatic  1.380  0.020  1.380
 U5Y  C24  N23  single    1.447  0.020  1.447
 U5Y  C26  F27  single    1.344  0.020  1.344
 U5Y  N23  C22  single    1.340  0.020  1.340
 U5Y  O32  C22  double    1.221  0.020  1.221
 U5Y  C12  C13  aromatic  1.387  0.020  1.387
 U5Y  C12  C11  aromatic  1.390  0.020  1.390
 U5Y  C22  C21  single    1.526  0.020  1.526
 U5Y  C13  C14  aromatic  1.390  0.020  1.390
 U5Y  C11  C10  aromatic  1.386  0.020  1.386
 U5Y  C21  C44  single    1.542  0.020  1.542
 U5Y  C21  N20  single    1.441  0.020  1.441
 U5Y  C44  C43  single    1.498  0.020  1.498
 U5Y  C14  C09  aromatic  1.390  0.020  1.390
 U5Y  C10  C09  aromatic  1.394  0.020  1.394
 U5Y  N20  C19  single    1.346  0.020  1.346
 U5Y  C45  C43  aromatic  1.391  0.020  1.391
 U5Y  C45  C46  aromatic  1.388  0.020  1.388
 U5Y  C09  C08  single    1.513  0.020  1.513
 U5Y  C43  C42  aromatic  1.393  0.020  1.393
 U5Y  O33  C19  double    1.218  0.020  1.218
 U5Y  C19  C04  single    1.534  0.020  1.534
 U5Y  C46  C40  aromatic  1.385  0.020  1.385
 U5Y  C05  C04  single    1.531  0.020  1.531
 U5Y  C05  C06  single    1.518  0.020  1.518
 U5Y  C42  C41  aromatic  1.385  0.020  1.385
 U5Y  C08  N07  single    1.457  0.020  1.457
 U5Y  C08  C15  single    1.536  0.020  1.536
 U5Y  C04  N03  single    1.434  0.020  1.434
 U5Y  C06  N07  single    1.344  0.020  1.344
 U5Y  C06  O18  double    1.224  0.020  1.224
 U5Y  N07  C17  single    1.462  0.020  1.462
 U5Y  C40  C41  aromatic  1.388  0.020  1.388
 U5Y  C40  O39  single    1.371  0.020  1.371
 U5Y  C15  C16  single    1.522  0.020  1.522
 U5Y  C17  C16  single    1.523  0.020  1.523
 U5Y  N03  C02  single    1.350  0.020  1.350
 U5Y  O39  C38  single    1.365  0.020  1.365
 U5Y  O01  C02  double    1.221  0.020  1.221
 U5Y  C02  C34  single    1.514  0.020  1.514
 U5Y  C37  C38  aromatic  1.391  0.020  1.391
 U5Y  C37  C36  aromatic  1.391  0.020  1.391
 U5Y  C38  C47  single    1.389  0.020  1.389
 U5Y  C35  C36  single    1.503  0.020  1.503
 U5Y  C35  C34  single    1.539  0.020  1.539
 U5Y  C36  C49  single    1.392  0.020  1.392
 U5Y  C47  C48  aromatic  1.386  0.020  1.386
 U5Y  C49  C48  aromatic  1.387  0.020  1.387
 U5Y  C10  H1   single    0.930  0.020  1.080
 U5Y  C13  H2   single    0.930  0.020  1.080
 U5Y  C15  H3   single    0.970  0.020  1.090
 U5Y  C15  H4   single    0.970  0.020  1.090
 U5Y  C17  H5   single    0.970  0.020  1.090
 U5Y  C17  H6   single    0.970  0.020  1.090
 U5Y  C21  H7   single    0.970  0.020  1.090
 U5Y  C24  H8   single    0.970  0.020  1.090
 U5Y  C24  H9   single    0.970  0.020  1.090
 U5Y  C28  H10  single    0.930  0.020  1.080
 U5Y  C04  H11  single    0.970  0.020  1.090
 U5Y  C05  H12  single    0.970  0.020  1.090
 U5Y  C05  H13  single    0.970  0.020  1.090
 U5Y  C08  H14  single    0.970  0.020  1.090
 U5Y  C11  H15  single    0.930  0.020  1.080
 U5Y  C12  H16  single    0.930  0.020  1.080
 U5Y  C14  H17  single    0.930  0.020  1.080
 U5Y  C16  H18  single    0.970  0.020  1.090
 U5Y  C16  H19  single    0.970  0.020  1.090
 U5Y  C29  H20  single    0.930  0.020  1.080
 U5Y  C30  H21  single    0.930  0.020  1.080
 U5Y  C31  H22  single    0.930  0.020  1.080
 U5Y  C34  H23  single    0.970  0.020  1.090
 U5Y  C34  H24  single    0.970  0.020  1.090
 U5Y  C35  H25  single    0.970  0.020  1.090
 U5Y  C35  H26  single    0.970  0.020  1.090
 U5Y  C37  H27  single    0.930  0.020  1.080
 U5Y  C41  H28  single    0.930  0.020  1.080
 U5Y  C42  H29  single    0.930  0.020  1.080
 U5Y  C44  H30  single    0.970  0.020  1.090
 U5Y  C44  H31  single    0.970  0.020  1.090
 U5Y  C45  H32  single    0.930  0.020  1.080
 U5Y  C46  H33  single    0.930  0.020  1.080
 U5Y  C47  H34  single    0.930  0.020  1.080
 U5Y  C48  H35  single    0.930  0.020  1.080
 U5Y  C49  H36  single    0.930  0.020  1.080
 U5Y  N03  H37  single    0.860  0.020  1.020
 U5Y  N20  H38  single    0.860  0.020  1.020
 U5Y  N23  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
 U5Y  N03  C02  C34  113.94  3.000
 U5Y  C34  C02  O01  122.77  3.000
 U5Y  N03  C02  O01  123.29  3.000
 U5Y  H24  C34  H23  107.57  3.000
 U5Y  H24  C34  C35  109.65  3.000
 U5Y  H23  C34  C35  108.61  3.000
 U5Y  H24  C34  C02  108.58  3.000
 U5Y  H23  C34  C02  109.99  3.000
 U5Y  C35  C34  C02  112.33  3.000
 U5Y  H26  C35  H25  106.60  3.000
 U5Y  H26  C35  C36  110.46  3.000
 U5Y  H25  C35  C36  109.52  3.000
 U5Y  H26  C35  C34  109.56  3.000
 U5Y  H25  C35  C34  107.69  3.000
 U5Y  C36  C35  C34  112.79  3.000
 U5Y  C49  C36  C37  119.30  3.000
 U5Y  C49  C36  C35  120.34  3.000
 U5Y  C37  C36  C35  120.35  3.000
 U5Y  H27  C37  C38  120.64  3.000
 U5Y  H27  C37  C36  119.25  3.000
 U5Y  C38  C37  C36  120.11  3.000
 U5Y  O39  C38  C47  116.73  3.000
 U5Y  C47  C38  C37  120.59  3.000
 U5Y  O39  C38  C37  122.66  3.000
 U5Y  H34  C47  C48  120.86  3.000
 U5Y  H34  C47  C38  120.03  3.000
 U5Y  C48  C47  C38  119.11  3.000
 U5Y  H35  C48  C49  119.95  3.000
 U5Y  H35  C48  C47  119.36  3.000
 U5Y  C49  C48  C47  120.69  3.000
 U5Y  H36  C49  C48  120.00  3.000
 U5Y  H36  C49  C36  119.80  3.000
 U5Y  C48  C49  C36  120.20  3.000
 U5Y  H4   C15  H3   107.93  3.000
 U5Y  H4   C15  C08  112.30  3.000
 U5Y  H3   C15  C08  109.18  3.000
 U5Y  H4   C15  C16  113.94  3.000
 U5Y  H3   C15  C16  110.22  3.000
 U5Y  C08  C15  C16  103.17  3.000
 U5Y  C14  C09  C08  122.74  3.000
 U5Y  C08  C09  C10  118.56  3.000
 U5Y  C14  C09  C10  118.68  3.000
 U5Y  H2   C13  C12  120.05  3.000
 U5Y  H2   C13  C14  119.57  3.000
 U5Y  C12  C13  C14  120.38  3.000
 U5Y  H1   C10  C11  119.58  3.000
 U5Y  H1   C10  C09  119.55  3.000
 U5Y  C11  C10  C09  120.88  3.000
 U5Y  N20  C19  O33  124.07  3.000
 U5Y  O33  C19  C04  122.01  3.000
 U5Y  N20  C19  C04  113.89  3.000
 U5Y  H11  C04  N03  108.02  3.000
 U5Y  H11  C04  C05  109.28  3.000
 U5Y  N03  C04  C05  109.74  3.000
 U5Y  H11  C04  C19  108.53  3.000
 U5Y  N03  C04  C19  111.07  3.000
 U5Y  C05  C04  C19  110.15  3.000
 U5Y  H13  C05  H12  105.85  3.000
 U5Y  H13  C05  C06  107.07  3.000
 U5Y  H12  C05  C06  112.81  3.000
 U5Y  H13  C05  C04  110.56  3.000
 U5Y  H12  C05  C04  109.36  3.000
 U5Y  C06  C05  C04  111.04  3.000
 U5Y  O18  C06  N07  121.35  3.000
 U5Y  O18  C06  C05  120.67  3.000
 U5Y  N07  C06  C05  117.94  3.000
 U5Y  H6   C17  H5   107.81  3.000
 U5Y  H6   C17  N07  110.18  3.000
 U5Y  H5   C17  N07  110.95  3.000
 U5Y  H6   C17  C16  111.46  3.000
 U5Y  H5   C17  C16  112.76  3.000
 U5Y  N07  C17  C16  103.68  3.000
 U5Y  H19  C16  H18  107.67  3.000
 U5Y  H19  C16  C17  110.42  3.000
 U5Y  H18  C16  C17  112.12  3.000
 U5Y  H19  C16  C15  110.60  3.000
 U5Y  H18  C16  C15  113.01  3.000
 U5Y  C17  C16  C15  103.02  3.000
 U5Y  H14  C08  N07  110.48  3.000
 U5Y  H14  C08  C09  108.87  3.000
 U5Y  N07  C08  C09  113.67  3.000
 U5Y  H14  C08  C15  109.45  3.000
 U5Y  N07  C08  C15  102.12  3.000
 U5Y  C09  C08  C15  112.08  3.000
 U5Y  H17  C14  C13  119.01  3.000
 U5Y  H17  C14  C09  120.44  3.000
 U5Y  C13  C14  C09  120.55  3.000
 U5Y  H16  C12  C11  120.26  3.000
 U5Y  H16  C12  C13  120.33  3.000
 U5Y  C11  C12  C13  119.41  3.000
 U5Y  H15  C11  C12  120.14  3.000
 U5Y  H15  C11  C10  119.75  3.000
 U5Y  C12  C11  C10  120.11  3.000
 U5Y  C08  N07  C17  112.69  3.000
 U5Y  C17  N07  C06  120.35  3.000
 U5Y  C08  N07  C06  126.96  3.000
 U5Y  H37  N03  C04  117.18  3.000
 U5Y  H37  N03  C02  118.20  3.000
 U5Y  C04  N03  C02  124.60  3.000
 U5Y  H38  N20  C21  116.49  3.000
 U5Y  H38  N20  C19  119.10  3.000
 U5Y  C21  N20  C19  124.04  3.000
 U5Y  H7   C21  C44  108.82  3.000
 U5Y  H7   C21  C22  111.01  3.000
 U5Y  C44  C21  C22  109.11  3.000
 U5Y  H7   C21  N20  107.53  3.000
 U5Y  C44  C21  N20  111.56  3.000
 U5Y  C22  C21  N20  108.81  3.000
 U5Y  N23  C22  O32  124.70  3.000
 U5Y  O32  C22  C21  120.40  3.000
 U5Y  N23  C22  C21  114.86  3.000
 U5Y  H31  C44  H30  107.27  3.000
 U5Y  H31  C44  C43  110.75  3.000
 U5Y  H30  C44  C43  110.83  3.000
 U5Y  H31  C44  C21  108.55  3.000
 U5Y  H30  C44  C21  108.87  3.000
 U5Y  C43  C44  C21  110.46  3.000
 U5Y  C45  C43  C42  118.43  3.000
 U5Y  C42  C43  C44  120.62  3.000
 U5Y  C45  C43  C44  120.77  3.000
 U5Y  H29  C42  C41  119.11  3.000
 U5Y  H29  C42  C43  119.78  3.000
 U5Y  C41  C42  C43  121.11  3.000
 U5Y  H32  C45  C46  119.18  3.000
 U5Y  H32  C45  C43  119.66  3.000
 U5Y  C46  C45  C43  121.15  3.000
 U5Y  H28  C41  C40  120.37  3.000
 U5Y  H28  C41  C42  120.28  3.000
 U5Y  C40  C41  C42  119.35  3.000
 U5Y  H33  C46  C40  120.10  3.000
 U5Y  H33  C46  C45  120.58  3.000
 U5Y  C40  C46  C45  119.31  3.000
 U5Y  O39  C40  C46  118.80  3.000
 U5Y  O39  C40  C41  120.58  3.000
 U5Y  C46  C40  C41  120.61  3.000
 U5Y  C40  O39  C38  118.13  3.000
 U5Y  H9   C24  H8   107.00  3.000
 U5Y  H9   C24  N23  109.15  3.000
 U5Y  H8   C24  N23  108.30  3.000
 U5Y  H9   C24  C25  108.92  3.000
 U5Y  H8   C24  C25  111.35  3.000
 U5Y  N23  C24  C25  111.98  3.000
 U5Y  F27  C26  C25  118.48  3.000
 U5Y  F27  C26  C28  118.63  3.000
 U5Y  C25  C26  C28  122.89  3.000
 U5Y  H10  C28  C29  121.15  3.000
 U5Y  H10  C28  C26  120.16  3.000
 U5Y  C29  C28  C26  118.69  3.000
 U5Y  C31  C25  C26  117.14  3.000
 U5Y  C26  C25  C24  121.64  3.000
 U5Y  C31  C25  C24  121.21  3.000
 U5Y  H20  C29  C30  120.38  3.000
 U5Y  H20  C29  C28  119.47  3.000
 U5Y  C30  C29  C28  120.15  3.000
 U5Y  H21  C30  C31  119.99  3.000
 U5Y  H21  C30  C29  120.28  3.000
 U5Y  C31  C30  C29  119.73  3.000
 U5Y  H22  C31  C30  119.83  3.000
 U5Y  H22  C31  C25  118.77  3.000
 U5Y  C30  C31  C25  121.41  3.000
 U5Y  H39  N23  C24  116.79  3.000
 U5Y  H39  N23  C22  118.48  3.000
 U5Y  C24  N23  C22  124.73  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
 U5Y  CONST_01  C47  C38  C37  C36    0.00   0.0  0
 U5Y  CONST_02  C47  C48  C49  C36    0.00   0.0  0
 U5Y  CONST_03  C48  C47  C38  C37    0.00   0.0  0
 U5Y  CONST_04  C48  C49  C36  C37    0.00   0.0  0
 U5Y  CONST_05  C49  C36  C37  C38    0.00   0.0  0
 U5Y  CONST_06  C49  C48  C47  C38    0.00   0.0  0
 U5Y  CONST_07  C12  C13  C14  C09    0.00   0.0  0
 U5Y  CONST_08  C12  C11  C10  C09    0.00   0.0  0
 U5Y  CONST_09  C10  C11  C12  C13    0.00   0.0  0
 U5Y  CONST_10  C10  C09  C14  C13    0.00   0.0  0
 U5Y  CONST_11  C11  C12  C13  C14    0.00   0.0  0
 U5Y  CONST_12  C11  C10  C09  C14    0.00   0.0  0
 U5Y  CONST_13  C40  C46  C45  C43    0.00   0.0  0
 U5Y  CONST_14  C40  C41  C42  C43    0.00   0.0  0
 U5Y  CONST_15  C46  C45  C43  C42    0.00   0.0  0
 U5Y  CONST_16  C46  C40  C41  C42    0.00   0.0  0
 U5Y  CONST_17  C41  C42  C43  C45    0.00   0.0  0
 U5Y  CONST_18  C41  C40  C46  C45    0.00   0.0  0
 U5Y  CONST_19  C30  C31  C25  C26    0.00   0.0  0
 U5Y  CONST_20  C30  C29  C28  C26    0.00   0.0  0
 U5Y  CONST_21  C31  C30  C29  C28    0.00   0.0  0
 U5Y  CONST_22  C31  C25  C26  C28    0.00   0.0  0
 U5Y  CONST_23  C29  C30  C31  C25    0.00   0.0  0
 U5Y  CONST_24  C29  C28  C26  C25    0.00   0.0  0
 U5Y  CONST_25  C08  C09  C14  C13  180.00   0.0  0
 U5Y  CONST_26  C11  C10  C09  C08  180.00   0.0  0
 U5Y  CONST_27  C04  N03  C02  C34  180.00   0.0  0
 U5Y  CONST_28  C21  N20  C19  C04  180.00   0.0  0
 U5Y  CONST_29  C30  C31  C25  C24  180.00   0.0  0
 U5Y  CONST_30  C28  C26  C25  C24  180.00   0.0  0
 U5Y  CONST_31  F27  C26  C28  C29  180.00   0.0  0
 U5Y  CONST_32  F27  C26  C25  C31  180.00   0.0  0
 U5Y  CONST_33  C04  N03  C02  O01    0.00   0.0  0
 U5Y  CONST_34  C21  N20  C19  O33    0.00   0.0  0
 U5Y  CONST_35  H27  C37  C36  C35    0.00   0.0  0
 U5Y  CONST_36  H36  C49  C36  C35    0.00   0.0  0
 U5Y  CONST_37  H35  C48  C49  C36  180.00   0.0  0
 U5Y  CONST_38  H34  C47  C38  C37  180.00   0.0  0
 U5Y  CONST_39  H2   C13  C14  C09  180.00   0.0  0
 U5Y  CONST_40  H15  C11  C10  C09  180.00   0.0  0
 U5Y  CONST_41  H16  C12  C11  C10  180.00   0.0  0
 U5Y  CONST_42  H17  C14  C09  C10  180.00   0.0  0
 U5Y  CONST_43  H1   C10  C09  C08    0.00   0.0  0
 U5Y  CONST_44  H32  C45  C43  C44    0.00   0.0  0
 U5Y  CONST_45  H29  C42  C43  C44    0.00   0.0  0
 U5Y  CONST_46  H33  C46  C45  C43  180.00   0.0  0
 U5Y  CONST_47  H28  C41  C42  C43  180.00   0.0  0
 U5Y  CONST_48  H22  C31  C25  C26  180.00   0.0  0
 U5Y  CONST_49  H20  C29  C28  C26  180.00   0.0  0
 U5Y  CONST_50  H21  C30  C29  C28  180.00   0.0  0
 U5Y  CONST_51  H10  C28  C26  C25  180.00   0.0  0
 U5Y  CONST_52  H37  N03  C02  C34    0.00   0.0  0
 U5Y  CONST_53  H38  N20  C19  C04    0.00   0.0  0
 U5Y  CONST_54  C08  N07  C06  C05    0.00   0.0  0
 U5Y  CONST_55  C17  N07  C06  C05  180.00   0.0  0
 U5Y  CONST_56  O18  C06  N07  C17    0.00   0.0  0
 U5Y  CONST_57  O18  C06  N07  C08  180.00   0.0  0
 U5Y  CONST_58  C24  N23  C22  C21  180.00   0.0  0
 U5Y  CONST_59  H39  N23  C22  C21    0.00   0.0  0
 U5Y  CONST_60  C24  N23  C22  O32    0.00   0.0  0
 U5Y  Var_01    C36  C35  C34  C02  -66.75  30.0  1
 U5Y  Var_02    C37  C36  C35  C34   93.14  30.0  1
 U5Y  Var_03    N03  C02  C34  C35  -81.48  30.0  1
 U5Y  Var_04    C46  C40  O39  C38  118.77  30.0  1
 U5Y  Var_05    N07  C17  C16  C15  -28.92  30.0  1
 U5Y  Var_06    C08  C15  C16  C17   39.19  30.0  1
 U5Y  Var_07    C08  N07  C17  C16    7.75  30.0  1
 U5Y  Var_08    C45  C43  C44  C21  -87.27  30.0  1
 U5Y  Var_09    N07  C06  C05  C04  145.84  30.0  3
 U5Y  Var_10    N23  C24  C25  C26  -71.97  30.0  2
 U5Y  Var_11    C25  C24  N23  C22  118.84  30.0  2

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
 U5Y  chir_01  C04  C19  C05  N03  positiv
 U5Y  chir_02  C08  N07  C09  C15  negativ
 U5Y  chir_03  C21  N20  C44  C22  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
 U5Y  plan-1  C35  0.020
 U5Y  plan-1  C36  0.020
 U5Y  plan-1  C37  0.020
 U5Y  plan-1  C38  0.020
 U5Y  plan-1  C47  0.020
 U5Y  plan-1  C48  0.020
 U5Y  plan-1  C49  0.020
 U5Y  plan-1  O39  0.020
 U5Y  plan-1  H27  0.020
 U5Y  plan-1  H34  0.020
 U5Y  plan-1  H35  0.020
 U5Y  plan-1  H36  0.020
 U5Y  plan-2  C44  0.020
 U5Y  plan-2  C43  0.020
 U5Y  plan-2  C42  0.020
 U5Y  plan-2  C45  0.020
 U5Y  plan-2  C41  0.020
 U5Y  plan-2  C46  0.020
 U5Y  plan-2  C40  0.020
 U5Y  plan-2  O39  0.020
 U5Y  plan-2  H29  0.020
 U5Y  plan-2  H32  0.020
 U5Y  plan-2  H28  0.020
 U5Y  plan-2  H33  0.020
 U5Y  plan-3  C09  0.020
 U5Y  plan-3  C13  0.020
 U5Y  plan-3  C10  0.020
 U5Y  plan-3  C08  0.020
 U5Y  plan-3  C14  0.020
 U5Y  plan-3  C12  0.020
 U5Y  plan-3  C11  0.020
 U5Y  plan-3  H2   0.020
 U5Y  plan-3  H1   0.020
 U5Y  plan-3  H17  0.020
 U5Y  plan-3  H16  0.020
 U5Y  plan-3  H15  0.020
 U5Y  plan-4  C24  0.020
 U5Y  plan-4  C26  0.020
 U5Y  plan-4  C28  0.020
 U5Y  plan-4  C25  0.020
 U5Y  plan-4  C29  0.020
 U5Y  plan-4  C30  0.020
 U5Y  plan-4  C31  0.020
 U5Y  plan-4  H10  0.020
 U5Y  plan-4  H20  0.020
 U5Y  plan-4  H21  0.020
 U5Y  plan-4  H22  0.020
 U5Y  plan-4  F27  0.020
 U5Y  plan-5  C19  0.020
 U5Y  plan-5  C04  0.020
 U5Y  plan-5  O33  0.020
 U5Y  plan-5  N20  0.020
 U5Y  plan-5  C21  0.020
 U5Y  plan-5  H38  0.020
 U5Y  plan-6  C05  0.020
 U5Y  plan-6  C06  0.020
 U5Y  plan-6  C17  0.020
 U5Y  plan-6  C08  0.020
 U5Y  plan-6  N07  0.020
 U5Y  plan-6  O18  0.020
 U5Y  plan-7  C21  0.020
 U5Y  plan-7  C22  0.020
 U5Y  plan-7  O32  0.020
 U5Y  plan-7  C24  0.020
 U5Y  plan-7  N23  0.020
 U5Y  plan-7  H39  0.020
 U5Y  plan-8  C02  0.020
 U5Y  plan-8  O01  0.020
 U5Y  plan-8  C34  0.020
 U5Y  plan-8  C04  0.020
 U5Y  plan-8  N03  0.020
 U5Y  plan-8  H37  0.020

