# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 09:57:39 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)Nc5ccc(cc5)C(N)=O
#
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
 20U  20U  (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide  ligand  69  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_20U
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
 20U  N1   N   NR15  0  -0.748   4.0256   0.9099  -0.0671
 20U  C9   C   CR56  0   0.365   3.6745   0.9045   1.2712
 20U  C7   C   CR16  0  -0.272   4.3092   1.5354   2.3231
 20U  C6   C   CR6   0  -0.051   3.7370   1.3721   3.5805
 20U  CL1  CL  CL    0  -0.128   4.4920   2.1466   4.9366
 20U  C2   C   CR5   0   0.594   3.1520   0.2006  -0.8343
 20U  O2   O   O     0  -0.431   3.2031   0.1069  -2.0396
 20U  C3   C   C     0  -0.277   2.1153  -0.4286   0.1061
 20U  C11  C   CR15  0  -0.102   2.1332  -1.9882   0.1716
 20U  C21  C   CH2   0  -0.408   2.4102  -2.7116  -1.1499
 20U  C22  C   CT    0  -0.081   2.7054  -4.2257  -1.0711
 20U  C25  C   CH3   0  -0.649   3.9769  -4.4855  -0.2611
 20U  C24  C   CH3   0  -0.678   1.5536  -5.0370  -0.4715
 20U  C23  C   CH3   0  -0.640   2.9345  -4.7008  -2.5088
 20U  N12  N   NR15  0  -0.599   0.8139  -2.1978   0.7511
 20U  C14  C   CR15  0  -0.345   0.6229  -0.0856  -0.2422
 20U  C31  C   CR6   0  -0.020   0.3862   0.5837  -1.5733
 20U  C36  C   CR16  0  -0.314  -0.0432  -0.0554  -2.7313
 20U  C35  C   CR16  0  -0.257  -0.2429   0.6448  -3.9124
 20U  C34  C   CR16  0  -0.225  -0.0103   2.0086  -3.9728
 20U  C32  C   CR6   0   0.630   0.6224   1.9481  -1.6661
 20U  F1   F   F     0  -0.295   1.0782   2.5973  -0.5881
 20U  C33  C   CR6   0  -0.231   0.4323   2.6624  -2.8344
 20U  CL2  CL  CL    0  -0.092   0.7552   4.3545  -2.8498
 20U  C13  C   CR15  0  -0.184  -0.1223  -1.4239  -0.0138
 20U  C41  C   C     0   0.548  -1.4112  -1.1690   0.7605
 20U  N42  N   NH1   0  -0.745  -2.4714  -0.9301  -0.0548
 20U  C43  C   CR6   0   0.393  -3.7771  -0.5635   0.2660
 20U  C48  C   CR16  0  -0.341  -4.6531  -0.3736  -0.8059
 20U  C44  C   CR16  0  -0.304  -4.2501  -0.3705   1.5657
 20U  C45  C   CR16  0  -0.259  -5.5690   0.0021   1.7650
 20U  C46  C   CR6   0  -0.054  -6.4525   0.1722   0.7040
 20U  C51  C   C     0   0.488  -7.8601   0.5714   1.0010
 20U  O51  O   O     0  -0.483  -8.1610   1.0736   2.0762
 20U  N51  N   NH2   0  -0.817  -8.7599   0.3524   0.0287
 20U  C47  C   CR16  0  -0.268  -5.9681  -0.0147  -0.5897
 20U  O41  O   O     0  -0.437  -1.4547  -1.1397   1.9725
 20U  C8   C   CR56  0   0.145   2.5263   0.1354   1.4411
 20U  C4   C   CR16  0  -0.329   1.9791  -0.0048   2.6987
 20U  C5   C   CR16  0  -0.223   2.5909   0.6208   3.7849
 20U  H1   H   HNR5  0   0.415   4.8022   1.4242  -0.4554
 20U  H2   H   HCR6  0   0.289   5.2010   2.1300   2.1807
 20U  H3   H   HCR5  0   0.265   2.8891  -2.2897   0.9013
 20U  H4   H   HCH2  0   0.223   1.5833  -2.5547  -1.8507
 20U  H5   H   HCH2  0   0.243   3.2816  -2.2613  -1.6268
 20U  H6   H   HCH3  0   0.227   3.8660  -4.1961   0.7853
 20U  H7   H   HCH3  0   0.229   4.2289  -5.5479  -0.2752
 20U  H8   H   HCH3  0   0.224   4.8297  -3.9393  -0.6707
 20U  H9   H   HCH3  0   0.228   0.5947  -4.7727  -0.9240
 20U  H10  H   HCH3  0   0.239   1.7108  -6.1039  -0.6432
 20U  H11  H   HCH3  0   0.223   1.4742  -4.9088   0.6105
 20U  H12  H   HCH3  0   0.223   3.7463  -4.1448  -2.9833
 20U  H13  H   HCH3  0   0.226   3.1988  -5.7601  -2.5332
 20U  H14  H   HCH3  0   0.224   2.0388  -4.5669  -3.1196
 20U  H15  H   HNR5  0   0.373   0.5512  -3.1707   0.8154
 20U  H17  H   HCR5  0   0.305   0.2892   0.6151   0.5248
 20U  H18  H   HCR6  0   0.266  -0.2216  -1.1219  -2.7357
 20U  H19  H   HCR6  0   0.275  -0.5816   0.1222  -4.7960
 20U  H20  H   HCR6  0   0.290  -0.1650   2.5604  -4.8896
 20U  H21  H   HCR5  0   0.267  -0.3789  -1.8968  -0.9706
 20U  H22  H   HNH1  0   0.412  -2.3030  -1.0559  -1.0417
 20U  H23  H   HCR6  0   0.276  -4.3007  -0.5047  -1.8221
 20U  H24  H   HCR6  0   0.286  -3.6077  -0.5055   2.4195
 20U  H25  H   HCR6  0   0.265  -5.9153   0.1521   2.7787
 20U  H26  H   HNH2  0   0.412  -8.5525  -0.1942  -0.7885
 20U  H27  H   HNH2  0   0.405  -9.7284   0.5756   0.1901
 20U  H28  H   HCR6  0   0.263  -6.6004   0.1371  -1.4548
 20U  H29  H   HCR6  0   0.273   1.0828  -0.5928   2.8428
 20U  H30  H   HCR6  0   0.276   2.1727   0.5204   4.7766

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
 20U  C23  C22  single    1.531  0.020  1.531
 20U  C25  C22  single    1.530  0.020  1.530
 20U  C22  C21  single    1.545  0.020  1.545
 20U  C22  C24  single    1.531  0.020  1.531
 20U  C21  C11  single    1.532  0.020  1.532
 20U  O2   C2   double    1.210  0.020  1.210
 20U  N12  C11  single    1.456  0.020  1.456
 20U  N12  C13  single    1.436  0.020  1.436
 20U  C2   N1   single    1.362  0.020  1.362
 20U  C2   C3   single    1.535  0.020  1.535
 20U  C11  C3   single    1.561  0.020  1.561
 20U  N1   C9   single    1.384  0.020  1.384
 20U  C44  C45  aromatic  1.385  0.020  1.385
 20U  C44  C43  aromatic  1.396  0.020  1.396
 20U  C45  C46  aromatic  1.391  0.020  1.391
 20U  C3   C8   single    1.506  0.020  1.506
 20U  C3   C14  single    1.570  0.020  1.570
 20U  C9   C7   aromatic  1.381  0.020  1.381
 20U  C9   C8   aromatic  1.392  0.020  1.392
 20U  C13  C41  single    1.525  0.020  1.525
 20U  C13  C14  single    1.549  0.020  1.549
 20U  N42  C43  single    1.394  0.020  1.394
 20U  N42  C41  single    1.359  0.020  1.359
 20U  N51  C51  single    1.343  0.020  1.343
 20U  C7   C6   aromatic  1.391  0.020  1.391
 20U  C43  C48  aromatic  1.397  0.020  1.397
 20U  C8   C4   aromatic  1.379  0.020  1.379
 20U  C41  O41  double    1.213  0.020  1.213
 20U  C14  C31  single    1.509  0.020  1.509
 20U  C46  C51  single    1.493  0.020  1.493
 20U  C46  C47  aromatic  1.394  0.020  1.394
 20U  C36  C31  aromatic  1.391  0.020  1.391
 20U  C36  C35  aromatic  1.387  0.020  1.387
 20U  C51  O51  double    1.224  0.020  1.224
 20U  C6   CL1  single    1.735  0.020  1.735
 20U  C6   C5   aromatic  1.386  0.020  1.386
 20U  C4   C5   aromatic  1.395  0.020  1.395
 20U  C48  C47  aromatic  1.380  0.020  1.380
 20U  C31  C32  aromatic  1.388  0.020  1.388
 20U  C35  C34  aromatic  1.385  0.020  1.385
 20U  C32  F1   single    1.338  0.020  1.338
 20U  C32  C33  aromatic  1.382  0.020  1.382
 20U  C34  C33  aromatic  1.385  0.020  1.385
 20U  C33  CL2  single    1.723  0.020  1.723
 20U  N1   H1   single    0.860  0.020  1.020
 20U  C7   H2   single    0.930  0.020  1.080
 20U  C11  H3   single    0.970  0.020  1.090
 20U  C21  H4   single    0.970  0.020  1.090
 20U  C21  H5   single    0.970  0.020  1.090
 20U  C25  H6   single    0.970  0.020  1.090
 20U  C25  H7   single    0.970  0.020  1.090
 20U  C25  H8   single    0.970  0.020  1.090
 20U  C24  H9   single    0.970  0.020  1.090
 20U  C24  H10  single    0.970  0.020  1.090
 20U  C24  H11  single    0.970  0.020  1.090
 20U  C23  H12  single    0.970  0.020  1.090
 20U  C23  H13  single    0.970  0.020  1.090
 20U  C23  H14  single    0.970  0.020  1.090
 20U  N12  H15  single    0.890  0.020  1.040
 20U  C14  H17  single    0.970  0.020  1.090
 20U  C36  H18  single    0.930  0.020  1.080
 20U  C35  H19  single    0.930  0.020  1.080
 20U  C34  H20  single    0.930  0.020  1.080
 20U  C13  H21  single    0.970  0.020  1.090
 20U  N42  H22  single    0.860  0.020  1.020
 20U  C48  H23  single    0.930  0.020  1.080
 20U  C44  H24  single    0.930  0.020  1.080
 20U  C45  H25  single    0.930  0.020  1.080
 20U  N51  H26  single    0.860  0.020  1.020
 20U  N51  H27  single    0.860  0.020  1.020
 20U  C47  H28  single    0.930  0.020  1.080
 20U  C4   H29  single    0.930  0.020  1.080
 20U  C5   H30  single    0.930  0.020  1.080

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
 20U  H1   N1   C2   122.84  3.000
 20U  H1   N1   C9   124.71  3.000
 20U  C2   N1   C9   112.34  3.000
 20U  C8   C9   C7   122.57  3.000
 20U  C8   C9   N1   109.23  3.000
 20U  C7   C9   N1   128.19  3.000
 20U  H2   C7   C6   121.52  3.000
 20U  H2   C7   C9   122.00  3.000
 20U  C6   C7   C9   116.47  3.000
 20U  C5   C6   CL1  119.13  3.000
 20U  C5   C6   C7   122.50  3.000
 20U  CL1  C6   C7   118.37  3.000
 20U  C3   C2   O2   127.39  3.000
 20U  C3   C2   N1   107.55  3.000
 20U  O2   C2   N1   125.06  3.000
 20U  C8   C3   C14  111.97  3.000
 20U  C14  C3   C11  103.79  3.000
 20U  C8   C3   C11  109.50  3.000
 20U  C14  C3   C2   114.61  3.000
 20U  C8   C3   C2   101.84  3.000
 20U  C11  C3   C2   115.31  3.000
 20U  H3   C11  N12  108.73  3.000
 20U  H3   C11  C21  108.70  3.000
 20U  N12  C11  C21  116.05  3.000
 20U  H3   C11  C3   108.15  3.000
 20U  N12  C11  C3    98.64  3.000
 20U  C21  C11  C3   115.96  3.000
 20U  H5   C21  H4   105.32  3.000
 20U  H5   C21  C22  105.92  3.000
 20U  H4   C21  C22  108.51  3.000
 20U  H5   C21  C11  109.07  3.000
 20U  H4   C21  C11  110.36  3.000
 20U  C22  C21  C11  116.97  3.000
 20U  C23  C22  C24  108.41  3.000
 20U  C24  C22  C25  109.14  3.000
 20U  C23  C22  C25  108.67  3.000
 20U  C24  C22  C21  113.30  3.000
 20U  C25  C22  C21  110.63  3.000
 20U  C23  C22  C21  106.55  3.000
 20U  H8   C25  H7   107.55  3.000
 20U  H8   C25  H6   107.84  3.000
 20U  H7   C25  H6   107.08  3.000
 20U  H8   C25  C22  111.43  3.000
 20U  H7   C25  C22  110.49  3.000
 20U  H6   C25  C22  112.22  3.000
 20U  H11  C24  H10  106.31  3.000
 20U  H11  C24  H9   108.54  3.000
 20U  H10  C24  H9   107.31  3.000
 20U  H11  C24  C22  112.35  3.000
 20U  H10  C24  C22  110.35  3.000
 20U  H9   C24  C22  111.70  3.000
 20U  H14  C23  H13  107.75  3.000
 20U  H14  C23  H12  107.71  3.000
 20U  H13  C23  H12  107.71  3.000
 20U  H14  C23  C22  111.36  3.000
 20U  H13  C23  C22  110.98  3.000
 20U  H12  C23  C22  111.16  3.000
 20U  H15  N12  C13  112.56  3.000
 20U  H15  N12  C11  113.56  3.000
 20U  C13  N12  C11  107.53  3.000
 20U  H17  C14  C13  107.70  3.000
 20U  H17  C14  C31  106.70  3.000
 20U  C13  C14  C31  115.98  3.000
 20U  H17  C14  C3   105.96  3.000
 20U  C31  C14  C3   116.22  3.000
 20U  C13  C14  C3   103.64  3.000
 20U  C32  C31  C36  116.66  3.000
 20U  C32  C31  C14  117.94  3.000
 20U  C36  C31  C14  125.40  3.000
 20U  H18  C36  C35  118.07  3.000
 20U  H18  C36  C31  120.50  3.000
 20U  C35  C36  C31  121.42  3.000
 20U  H19  C35  C34  119.54  3.000
 20U  H19  C35  C36  119.80  3.000
 20U  C34  C35  C36  120.66  3.000
 20U  H20  C34  C33  120.11  3.000
 20U  H20  C34  C35  121.04  3.000
 20U  C33  C34  C35  118.86  3.000
 20U  C33  C32  F1   118.48  3.000
 20U  C33  C32  C31  122.76  3.000
 20U  F1   C32  C31  118.75  3.000
 20U  CL2  C33  C32  119.30  3.000
 20U  CL2  C33  C34  121.07  3.000
 20U  C32  C33  C34  119.64  3.000
 20U  H21  C13  C41  108.48  3.000
 20U  H21  C13  C14  110.87  3.000
 20U  C41  C13  C14  109.70  3.000
 20U  H21  C13  N12  112.62  3.000
 20U  C14  C13  N12  103.34  3.000
 20U  C41  C13  N12  111.76  3.000
 20U  O41  C41  N42  124.57  3.000
 20U  O41  C41  C13  122.79  3.000
 20U  N42  C41  C13  112.59  3.000
 20U  H22  N42  C43  114.48  3.000
 20U  H22  N42  C41  115.77  3.000
 20U  C43  N42  C41  129.73  3.000
 20U  C44  C43  C48  118.87  3.000
 20U  C48  C43  N42  116.52  3.000
 20U  C44  C43  N42  124.60  3.000
 20U  H23  C48  C47  119.23  3.000
 20U  H23  C48  C43  119.94  3.000
 20U  C47  C48  C43  120.83  3.000
 20U  H24  C44  C45  119.19  3.000
 20U  H24  C44  C43  121.23  3.000
 20U  C45  C44  C43  119.58  3.000
 20U  H25  C45  C46  119.63  3.000
 20U  H25  C45  C44  118.50  3.000
 20U  C46  C45  C44  121.87  3.000
 20U  C47  C46  C51  123.24  3.000
 20U  C47  C46  C45  118.08  3.000
 20U  C51  C46  C45  118.67  3.000
 20U  N51  C51  O51  122.56  3.000
 20U  O51  C51  C46  121.08  3.000
 20U  N51  C51  C46  116.37  3.000
 20U  H27  N51  H26  116.71  3.000
 20U  H27  N51  C51  119.50  3.000
 20U  H26  N51  C51  122.64  3.000
 20U  H28  C47  C46  121.33  3.000
 20U  H28  C47  C48  117.90  3.000
 20U  C46  C47  C48  120.75  3.000
 20U  C4   C8   C3   131.46  3.000
 20U  C4   C8   C9   119.65  3.000
 20U  C3   C8   C9   108.89  3.000
 20U  H29  C4   C5   120.23  3.000
 20U  H29  C4   C8   120.38  3.000
 20U  C5   C4   C8   119.39  3.000
 20U  H30  C5   C4   120.21  3.000
 20U  H30  C5   C6   120.38  3.000
 20U  C4   C5   C6   119.41  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
 20U  CONST_01  C5   C6   C7   C9      0.00   0.0  0
 20U  CONST_02  C5   C4   C8   C9      0.00   0.0  0
 20U  CONST_03  C4   C8   C9   C7      0.00   0.0  0
 20U  CONST_04  C4   C5   C6   C7      0.00   0.0  0
 20U  CONST_05  C8   C9   C7   C6      0.00   0.0  0
 20U  CONST_06  C8   C4   C5   C6      0.00   0.0  0
 20U  CONST_07  C34  C35  C36  C31     0.00   0.0  0
 20U  CONST_08  C34  C33  C32  C31     0.00   0.0  0
 20U  CONST_09  C33  C32  C31  C36     0.00   0.0  0
 20U  CONST_10  C33  C34  C35  C36     0.00   0.0  0
 20U  CONST_11  C32  C31  C36  C35     0.00   0.0  0
 20U  CONST_12  C32  C33  C34  C35     0.00   0.0  0
 20U  CONST_13  C46  C45  C44  C43     0.00   0.0  0
 20U  CONST_14  C46  C47  C48  C43     0.00   0.0  0
 20U  CONST_15  C45  C44  C43  C48     0.00   0.0  0
 20U  CONST_16  C45  C46  C47  C48     0.00   0.0  0
 20U  CONST_17  C47  C46  C45  C44     0.00   0.0  0
 20U  CONST_18  C47  C48  C43  C44     0.00   0.0  0
 20U  CONST_19  C35  C36  C31  C14   180.00   0.0  0
 20U  CONST_20  C33  C32  C31  C14   180.00   0.0  0
 20U  CONST_21  C3   C2   N1   C9      0.00   0.0  0
 20U  CONST_22  CL1  C6   C7   C9    180.00   0.0  0
 20U  CONST_23  C4   C5   C6   CL1   180.00   0.0  0
 20U  CONST_24  F1   C32  C31  C14     0.00   0.0  0
 20U  CONST_25  CL2  C33  C32  C31   180.00   0.0  0
 20U  CONST_26  F1   C32  C31  C36   180.00   0.0  0
 20U  CONST_27  CL2  C33  C34  C35   180.00   0.0  0
 20U  CONST_28  F1   C32  C33  C34   180.00   0.0  0
 20U  CONST_29  C45  C44  C43  N42   180.00   0.0  0
 20U  CONST_30  C47  C48  C43  N42   180.00   0.0  0
 20U  CONST_31  C51  C46  C47  C48   180.00   0.0  0
 20U  CONST_32  C51  C46  C45  C44   180.00   0.0  0
 20U  CONST_33  O2   C2   N1   C9    180.00   0.0  0
 20U  CONST_34  H2   C7   C9   N1      0.00   0.0  0
 20U  CONST_35  H29  C4   C8   C9    180.00   0.0  0
 20U  CONST_36  H30  C5   C6   C7    180.00   0.0  0
 20U  CONST_37  H18  C36  C31  C14     0.00   0.0  0
 20U  CONST_38  H19  C35  C36  C31   180.00   0.0  0
 20U  CONST_39  H20  C34  C35  C36   180.00   0.0  0
 20U  CONST_40  H25  C45  C44  C43   180.00   0.0  0
 20U  CONST_41  H28  C47  C48  C43   180.00   0.0  0
 20U  CONST_42  H24  C44  C43  C48   180.00   0.0  0
 20U  CONST_43  H23  C48  C43  C44   180.00   0.0  0
 20U  CONST_44  H1   N1   C2   C3    180.00   0.0  0
 20U  CONST_45  C43  N42  C41  C13   180.00   0.0  0
 20U  CONST_46  C44  C43  N42  C41     0.00   0.0  0
 20U  CONST_47  C48  C43  N42  C41   180.00   0.0  0
 20U  CONST_48  H22  N42  C43  C48     0.00   0.0  0
 20U  CONST_49  O41  C41  N42  C43     0.00   0.0  0
 20U  CONST_50  H26  N51  C51  C46     0.00   0.0  0
 20U  CONST_51  H27  N51  C51  C46   180.00   0.0  0
 20U  Var_01    N51  C51  C46  C45  -161.35  30.0  2
 20U  Var_02    C23  C22  C21  C11   179.63  30.0  2
 20U  Var_03    H12  C23  C22  C21    57.38  30.0  3
 20U  Var_04    H6   C25  C22  C21    65.18  30.0  3
 20U  Var_05    H9   C24  C22  C21    47.89  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
 20U  chir_01  C3   C11  C8   C14  positiv
 20U  chir_02  C11  N12  C21  C3   negativ
 20U  chir_03  C14  C31  C13  C3   negativ
 20U  chir_04  C13  N12  C41  C14  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
 20U  plan-1  C14  0.020
 20U  plan-1  C31  0.020
 20U  plan-1  C36  0.020
 20U  plan-1  C35  0.020
 20U  plan-1  C34  0.020
 20U  plan-1  C32  0.020
 20U  plan-1  F1   0.020
 20U  plan-1  C33  0.020
 20U  plan-1  CL2  0.020
 20U  plan-1  H18  0.020
 20U  plan-1  H19  0.020
 20U  plan-1  H20  0.020
 20U  plan-2  N42  0.020
 20U  plan-2  C43  0.020
 20U  plan-2  C48  0.020
 20U  plan-2  C44  0.020
 20U  plan-2  C45  0.020
 20U  plan-2  C46  0.020
 20U  plan-2  C51  0.020
 20U  plan-2  C47  0.020
 20U  plan-2  H23  0.020
 20U  plan-2  H24  0.020
 20U  plan-2  H25  0.020
 20U  plan-2  H28  0.020
 20U  plan-3  C13  0.020
 20U  plan-3  C41  0.020
 20U  plan-3  N42  0.020
 20U  plan-3  C43  0.020
 20U  plan-3  O41  0.020
 20U  plan-3  H22  0.020
 20U  plan-4  C46  0.020
 20U  plan-4  C51  0.020
 20U  plan-4  O51  0.020
 20U  plan-4  N51  0.020
 20U  plan-4  H26  0.020
 20U  plan-4  H27  0.020
 20U  plan-5  N1   0.020
 20U  plan-5  C9   0.020
 20U  plan-5  C7   0.020
 20U  plan-5  C6   0.020
 20U  plan-5  CL1  0.020
 20U  plan-5  C2   0.020
 20U  plan-5  O2   0.020
 20U  plan-5  C3   0.020
 20U  plan-5  C8   0.020
 20U  plan-5  C4   0.020
 20U  plan-5  C5   0.020
 20U  plan-5  H1   0.020
 20U  plan-5  H2   0.020
 20U  plan-5  H29  0.020
 20U  plan-5  H30  0.020

