# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 16:40:40 2021
#   Inital geometry file: a 159 line input string
#   Ligand name: (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5
#
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
 U3Y  U3Y  (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide  ligand  63  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U3Y
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
 U3Y  C19  C  CR16  0  -0.268   8.0033  -11.6215  14.4435
 U3Y  C21  C  CR16  0  -0.262   6.1391  -10.2035  15.0009
 U3Y  C18  C  CR16  0  -0.253   8.8355  -10.8235  15.2091
 U3Y  C22  C  CR16  0  -0.259   6.9683   -9.4218  15.7841
 U3Y  C7   C  CR15  0  -0.511  13.4139  -10.1780  18.7834
 U3Y  C20  C  CR6   0   0.056   6.6506  -11.3112  14.3258
 U3Y  C17  C  CR6   0  -0.045   8.3244   -9.7170  15.8784
 U3Y  C6   C  CR5   0   0.217  13.5109   -8.9837  19.4272
 U3Y  C23  C  CR5   0   0.506   5.7522  -12.1217  13.5147
 U3Y  C5   C  CR5   0   0.096  12.0544   -8.3849  17.8999
 U3Y  C13  C  C     0   0.545  10.5514   -6.9612  10.0187
 U3Y  C14  C  C     0   0.714  12.7570   -7.8134   9.3726
 U3Y  C16  C  C     0   0.521   9.1862   -8.9024  16.7864
 U3Y  C12  C  CH2   0  -0.563  11.2605   -5.8503  10.7451
 U3Y  C4   C  CH2   0  -0.504  11.9248   -6.6499  16.0717
 U3Y  C2   C  CH2   0  -0.257  10.5181   -8.1130  14.8169
 U3Y  C1   C  CR15  0  -0.155  11.1535   -7.5110  17.0786
 U3Y  C11  C  CH1   0  -0.272  12.6159   -6.2944  11.2715
 U3Y  C3   C  CR15  0  -0.074  11.9156   -7.4910  14.8030
 U3Y  C9   C  CH3   0  -0.514  15.1107   -7.1223  22.2622
 U3Y  N10  N  NR15  0  -0.506   6.0839  -13.1670  12.7512
 U3Y  N2   N  N     0  -0.405  12.7353   -7.9813  18.9165
 U3Y  N7   N  N     0  -0.340   4.4536  -11.9589  13.3908
 U3Y  N9   N  N     0  -0.069   4.9977  -13.6389  12.1671
 U3Y  N8   N  N     0  -0.137   4.0314  -12.9061  12.5590
 U3Y  N6   N  NH1   0  -0.626  13.3283   -6.8982  10.1854
 U3Y  N5   N  NT    0  -0.544  11.3574   -7.8642   9.3649
 U3Y  N1   N  NR5   0  -0.502  10.2813   -8.3265  16.2419
 U3Y  N4   N  NH1   0  -0.654  12.1926   -6.7131  13.6231
 U3Y  O4   O  O     0  -0.442   9.3417   -7.0289   9.9788
 U3Y  O3   O  O     0  -0.490  13.3987   -8.5457   8.6451
 U3Y  O5   O  O     0  -0.452   8.9119   -8.7917  17.9690
 U3Y  S1   S  S2    0   0.257  12.3094  -10.0462  17.4897
 U3Y  H21  H  HCR6  0   0.264   8.4280  -12.4844  13.9481
 U3Y  H22  H  HCR6  0   0.274   5.0899   -9.9554  14.9177
 U3Y  H20  H  HCR6  0   0.277   9.8829  -11.0842  15.2934
 U3Y  H23  H  HCR6  0   0.276   6.5576   -8.5710  16.3115
 U3Y  H7   H  HCR5  0   0.316  13.9205  -11.1026  19.0094
 U3Y  H15  H  HCH2  0   0.319  11.4057   -5.0293  10.0370
 U3Y  H14  H  HCH2  0   0.296  10.6144   -5.4789  11.5387
 U3Y  H5   H  HCH2  0   0.293  12.9255   -6.4003  16.4197
 U3Y  H6   H  HCH2  0   0.278  11.3779   -5.7177  15.9102
 U3Y  H3   H  HCH2  0   0.259   9.7890   -7.4149  14.3956
 U3Y  H2   H  HCH2  0   0.280  10.4798   -9.0371  14.2464
 U3Y  H1   H  HCR5  0   0.312  10.5794   -6.8837  17.7632
 U3Y  H13  H  HCH1  0   0.321  13.1724   -5.4190  11.6084
 U3Y  H4   H  HCR5  0   0.275  12.6616   -8.2866  14.8822
 U3Y  H19  H  HCH3  0   0.263   9.6862   -8.9244   8.7335
 U3Y  H17  H  HCH3  0   0.253  10.9606   -8.8011   7.5181
 U3Y  H18  H  HCH3  0   0.254  11.1459   -9.9004   8.8943
 U3Y  H10  H  HCH3  0   0.253  14.9431   -6.0641  22.4397
 U3Y  H11  H  HCH3  0   0.240  14.8186   -7.6724  23.1578
 U3Y  H9   H  HCH3  0   0.241  16.1768   -7.2794  22.0977
 U3Y  H24  H  HNR5  0   0.453   6.9808  -13.6001  12.5796
 U3Y  H16  H  HNH1  0   0.412  14.3325   -6.9596  10.2558
 U3Y  H8   H  HNH1  0   0.410  13.7126   -6.8507  20.6874
 U3Y  H12  H  HNH1  0   0.414  12.1698   -5.7074  13.6978
 U3Y  C8   C  C     0   0.503  14.3846   -8.7545  20.6072
 U3Y  C10  C  C     0   0.571  12.4408   -7.2801  12.4340
 U3Y  C15  C  CH3   0  -0.528  10.7583   -8.9347   8.5790
 U3Y  N3   N  NH1   0  -0.632  14.3337   -7.5195  21.1134
 U3Y  O1   O  O     0  -0.491  15.0893   -9.6494  21.0573
 U3Y  O2   O  O     0  -0.466  12.4843   -8.4854  12.2578

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
 U3Y  O3   C14  double    1.215  0.020  1.215
 U3Y  C15  N5   single    1.457  0.020  1.457
 U3Y  C14  N5   single    1.401  0.020  1.401
 U3Y  C14  N6   single    1.351  0.020  1.351
 U3Y  N5   C13  single    1.376  0.020  1.376
 U3Y  N6   C11  single    1.432  0.020  1.432
 U3Y  C13  O4   double    1.212  0.020  1.212
 U3Y  C13  C12  single    1.505  0.020  1.505
 U3Y  C12  C11  single    1.520  0.020  1.520
 U3Y  C11  C10  single    1.534  0.020  1.534
 U3Y  O2   C10  double    1.219  0.020  1.219
 U3Y  C10  N4   single    1.341  0.020  1.341
 U3Y  N8   N9   aromatic  1.275  0.020  1.275
 U3Y  N8   N7   aromatic  1.329  0.020  1.329
 U3Y  N9   N10  aromatic  1.320  0.020  1.320
 U3Y  N7   C23  aromatic  1.315  0.020  1.315
 U3Y  N10  C23  aromatic  1.336  0.020  1.336
 U3Y  N4   C3   single    1.440  0.020  1.440
 U3Y  C23  C20  single    1.457  0.020  1.457
 U3Y  C20  C19  aromatic  1.393  0.020  1.393
 U3Y  C20  C21  aromatic  1.394  0.020  1.394
 U3Y  C19  C18  aromatic  1.384  0.020  1.384
 U3Y  C3   C2   single    1.530  0.020  1.530
 U3Y  C3   C4   single    1.522  0.020  1.522
 U3Y  C2   N1   single    1.460  0.020  1.460
 U3Y  C21  C22  aromatic  1.383  0.020  1.383
 U3Y  C18  C17  aromatic  1.390  0.020  1.390
 U3Y  C22  C17  aromatic  1.391  0.020  1.391
 U3Y  C17  C16  single    1.494  0.020  1.494
 U3Y  C4   C1   single    1.533  0.020  1.533
 U3Y  N1   C16  single    1.352  0.020  1.352
 U3Y  N1   C1   single    1.458  0.020  1.458
 U3Y  C16  O5   double    1.219  0.020  1.219
 U3Y  C1   C5   single    1.500  0.020  1.500
 U3Y  S1   C5   aromatic  1.730  0.020  1.730
 U3Y  S1   C7   aromatic  1.706  0.020  1.706
 U3Y  C5   N2   aromatic  1.288  0.020  1.288
 U3Y  N2   C6   aromatic  1.366  0.020  1.366
 U3Y  C7   C6   aromatic  1.360  0.020  1.360
 U3Y  C6   C8   single    1.486  0.020  1.486
 U3Y  O1   C8   double    1.225  0.020  1.225
 U3Y  C8   N3   single    1.336  0.020  1.336
 U3Y  N3   C9   single    1.443  0.020  1.443
 U3Y  C19  H21  single    0.930  0.020  1.080
 U3Y  C21  H22  single    0.930  0.020  1.080
 U3Y  C18  H20  single    0.930  0.020  1.080
 U3Y  C22  H23  single    0.930  0.020  1.080
 U3Y  C7   H7   single    0.930  0.020  1.080
 U3Y  C12  H15  single    0.970  0.020  1.090
 U3Y  C12  H14  single    0.970  0.020  1.090
 U3Y  C4   H5   single    0.970  0.020  1.090
 U3Y  C4   H6   single    0.970  0.020  1.090
 U3Y  C2   H3   single    0.970  0.020  1.090
 U3Y  C2   H2   single    0.970  0.020  1.090
 U3Y  C1   H1   single    0.970  0.020  1.090
 U3Y  C11  H13  single    0.970  0.020  1.090
 U3Y  C3   H4   single    0.970  0.020  1.090
 U3Y  C15  H19  single    0.970  0.020  1.090
 U3Y  C15  H17  single    0.970  0.020  1.090
 U3Y  C15  H18  single    0.970  0.020  1.090
 U3Y  C9   H10  single    0.970  0.020  1.090
 U3Y  C9   H11  single    0.970  0.020  1.090
 U3Y  C9   H9   single    0.970  0.020  1.090
 U3Y  N10  H24  single    0.860  0.020  1.020
 U3Y  N6   H16  single    0.890  0.020  1.040
 U3Y  N3   H8   single    0.860  0.020  1.020
 U3Y  N4   H12  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
 U3Y  H21  C19  C20  121.35  3.000
 U3Y  H21  C19  C18  118.50  3.000
 U3Y  C20  C19  C18  120.15  3.000
 U3Y  H22  C21  C20  120.06  3.000
 U3Y  H22  C21  C22  119.71  3.000
 U3Y  C20  C21  C22  120.22  3.000
 U3Y  H20  C18  C17  120.64  3.000
 U3Y  H20  C18  C19  119.07  3.000
 U3Y  C17  C18  C19  120.27  3.000
 U3Y  H23  C22  C17  120.26  3.000
 U3Y  H23  C22  C21  119.54  3.000
 U3Y  C17  C22  C21  120.20  3.000
 U3Y  H7   C7   S1   121.96  3.000
 U3Y  H7   C7   C6   128.33  3.000
 U3Y  S1   C7   C6   109.71  3.000
 U3Y  C23  C20  C21  119.04  3.000
 U3Y  C21  C20  C19  119.49  3.000
 U3Y  C23  C20  C19  121.47  3.000
 U3Y  C16  C17  C22  119.21  3.000
 U3Y  C16  C17  C18  120.97  3.000
 U3Y  C22  C17  C18  119.64  3.000
 U3Y  N2   C6   C8   121.15  3.000
 U3Y  C8   C6   C7   123.59  3.000
 U3Y  N2   C6   C7   115.26  3.000
 U3Y  N7   C23  N10  106.75  3.000
 U3Y  N10  C23  C20  126.89  3.000
 U3Y  N7   C23  C20  126.36  3.000
 U3Y  S1   C5   N2   114.20  3.000
 U3Y  N2   C5   C1   124.54  3.000
 U3Y  S1   C5   C1   121.21  3.000
 U3Y  O4   C13  N5   122.16  3.000
 U3Y  O4   C13  C12  121.83  3.000
 U3Y  N5   C13  C12  115.97  3.000
 U3Y  O3   C14  N5   120.16  3.000
 U3Y  N5   C14  N6   116.78  3.000
 U3Y  O3   C14  N6   123.03  3.000
 U3Y  O5   C16  N1   122.30  3.000
 U3Y  O5   C16  C17  120.63  3.000
 U3Y  N1   C16  C17  117.06  3.000
 U3Y  H14  C12  H15  107.13  3.000
 U3Y  H14  C12  C11  112.11  3.000
 U3Y  H15  C12  C11  108.97  3.000
 U3Y  H14  C12  C13  108.91  3.000
 U3Y  H15  C12  C13  107.71  3.000
 U3Y  C11  C12  C13  111.81  3.000
 U3Y  H6   C4   H5   108.16  3.000
 U3Y  H6   C4   C3   110.19  3.000
 U3Y  H5   C4   C3   113.50  3.000
 U3Y  H6   C4   C1   108.93  3.000
 U3Y  H5   C4   C1   112.42  3.000
 U3Y  C3   C4   C1   103.53  3.000
 U3Y  H2   C2   H3   108.49  3.000
 U3Y  H2   C2   N1   112.48  3.000
 U3Y  H3   C2   N1   111.17  3.000
 U3Y  H2   C2   C3   111.91  3.000
 U3Y  H3   C2   C3   110.24  3.000
 U3Y  N1   C2   C3   102.50  3.000
 U3Y  H1   C1   N1   111.51  3.000
 U3Y  H1   C1   C4   110.71  3.000
 U3Y  N1   C1   C4   103.78  3.000
 U3Y  H1   C1   C5   107.89  3.000
 U3Y  N1   C1   C5   110.34  3.000
 U3Y  C4   C1   C5   112.63  3.000
 U3Y  H13  C11  N6   108.60  3.000
 U3Y  H13  C11  C12  109.11  3.000
 U3Y  N6   C11  C12  107.70  3.000
 U3Y  H13  C11  C10  109.87  3.000
 U3Y  C12  C11  C10  110.38  3.000
 U3Y  N6   C11  C10  111.13  3.000
 U3Y  H4   C3   N4   108.73  3.000
 U3Y  H4   C3   C2   109.07  3.000
 U3Y  N4   C3   C2   113.76  3.000
 U3Y  H4   C3   C4   109.73  3.000
 U3Y  C2   C3   C4   102.86  3.000
 U3Y  N4   C3   C4   112.53  3.000
 U3Y  H9   C9   H11  108.25  3.000
 U3Y  H9   C9   H10  108.42  3.000
 U3Y  H11  C9   H10  108.41  3.000
 U3Y  H9   C9   N3   111.52  3.000
 U3Y  H11  C9   N3   111.76  3.000
 U3Y  H10  C9   N3   108.38  3.000
 U3Y  H24  N10  N9   120.12  3.000
 U3Y  H24  N10  C23  130.73  3.000
 U3Y  N9   N10  C23  109.15  3.000
 U3Y  C5   N2   C6   111.41  3.000
 U3Y  N8   N7   C23  106.53  3.000
 U3Y  N8   N9   N10  106.39  3.000
 U3Y  N9   N8   N7   111.18  3.000
 U3Y  H16  N6   C11  117.89  3.000
 U3Y  H16  N6   C14  114.96  3.000
 U3Y  C11  N6   C14  122.11  3.000
 U3Y  C15  N5   C14  116.14  3.000
 U3Y  C14  N5   C13  123.99  3.000
 U3Y  C15  N5   C13  119.85  3.000
 U3Y  C1   N1   C2   112.41  3.000
 U3Y  C1   N1   C16  119.46  3.000
 U3Y  C2   N1   C16  125.92  3.000
 U3Y  H12  N4   C3   118.26  3.000
 U3Y  H12  N4   C10  119.44  3.000
 U3Y  C3   N4   C10  122.27  3.000
 U3Y  C5   S1   C7    89.42  3.000
 U3Y  O1   C8   N3   123.93  3.000
 U3Y  N3   C8   C6   114.91  3.000
 U3Y  O1   C8   C6   121.16  3.000
 U3Y  O2   C10  N4   123.58  3.000
 U3Y  N4   C10  C11  114.93  3.000
 U3Y  O2   C10  C11  121.45  3.000
 U3Y  H18  C15  H17  109.00  3.000
 U3Y  H18  C15  H19  108.66  3.000
 U3Y  H17  C15  H19  108.78  3.000
 U3Y  H18  C15  N5   110.46  3.000
 U3Y  H17  C15  N5   111.05  3.000
 U3Y  H19  C15  N5   108.84  3.000
 U3Y  H8   N3   C9   119.08  3.000
 U3Y  H8   N3   C8   118.50  3.000
 U3Y  C9   N3   C8   122.40  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
 U3Y  CONST_01  N7   C23  C20  C19  180.00   0.0  0
 U3Y  CONST_02  N10  C23  C20  C19    0.00   0.0  0
 U3Y  CONST_03  C22  C21  C20  C19    0.00   0.0  0
 U3Y  CONST_04  C22  C17  C18  C19    0.00   0.0  0
 U3Y  CONST_05  N7   C23  C20  C21    0.00   0.0  0
 U3Y  CONST_06  N10  C23  C20  C21  180.00   0.0  0
 U3Y  CONST_07  C18  C19  C20  C21    0.00   0.0  0
 U3Y  CONST_08  C18  C17  C22  C21    0.00   0.0  0
 U3Y  CONST_09  C23  C20  C19  C18  180.00   0.0  0
 U3Y  CONST_10  C23  C20  C21  C22  180.00   0.0  0
 U3Y  CONST_11  N2   C5   S1   C7     0.00   0.0  0
 U3Y  CONST_12  C5   N2   C6   C7     0.00   0.0  0
 U3Y  CONST_13  N8   N7   C23  C20  180.00   0.0  0
 U3Y  CONST_14  N9   N10  C23  C20  180.00   0.0  0
 U3Y  CONST_15  C17  C18  C19  C20    0.00   0.0  0
 U3Y  CONST_16  C17  C22  C21  C20    0.00   0.0  0
 U3Y  CONST_17  S1   C5   N2   C6     0.00   0.0  0
 U3Y  CONST_18  C5   S1   C7   C6     0.00   0.0  0
 U3Y  CONST_19  N9   N8   N7   C23    0.00   0.0  0
 U3Y  CONST_20  N8   N9   N10  C23    0.00   0.0  0
 U3Y  CONST_21  N7   N8   N9   N10    0.00   0.0  0
 U3Y  CONST_22  N8   N7   C23  N10    0.00   0.0  0
 U3Y  CONST_23  S1   C7   C6   N2     0.00   0.0  0
 U3Y  CONST_24  N9   N10  C23  N7     0.00   0.0  0
 U3Y  CONST_25  C1   C5   S1   C7   180.00   0.0  0
 U3Y  CONST_26  C1   C5   N2   C6   180.00   0.0  0
 U3Y  CONST_27  N6   C14  N5   C13    0.00   0.0  0
 U3Y  CONST_28  C12  C13  N5   C14    0.00   0.0  0
 U3Y  CONST_30  C16  C17  C18  C19  180.00   0.0  0
 U3Y  CONST_31  C16  C17  C22  C21  180.00   0.0  0
 U3Y  CONST_32  C8   C6   N2   C5   180.00   0.0  0
 U3Y  CONST_33  S1   C7   C6   C8   180.00   0.0  0
 U3Y  CONST_35  C1   N1   C16  C17  180.00   0.0  0
 U3Y  CONST_36  O3   C14  N5   C13  180.00   0.0  0
 U3Y  CONST_37  O4   C13  N5   C14  180.00   0.0  0
 U3Y  CONST_38  C15  N5   C13  C12  180.00   0.0  0
 U3Y  CONST_40  N6   C14  N5   C15  180.00   0.0  0
 U3Y  CONST_41  H22  C21  C20  C19  180.00   0.0  0
 U3Y  CONST_42  H21  C19  C20  C21  180.00   0.0  0
 U3Y  CONST_43  H23  C22  C17  C18  180.00   0.0  0
 U3Y  CONST_44  H20  C18  C17  C22  180.00   0.0  0
 U3Y  CONST_45  H24  N10  C23  C20    0.00   0.0  0
 U3Y  CONST_46  H7   C7   S1   C5   180.00   0.0  0
 U3Y  CONST_47  H16  N6   C14  N5   180.00   0.0  0
 U3Y  CONST_49  O5   C16  N1   C1     0.00   0.0  0
 U3Y  CONST_50  C3   N4   C10  C11  180.00   0.0  0
 U3Y  CONST_51  O3   C14  N5   C15    0.00   0.0  0
 U3Y  CONST_52  O4   C13  N5   C15    0.00   0.0  0
 U3Y  CONST_53  C9   N3   C8   C6   180.00   0.0  0
 U3Y  CONST_54  O2   C10  N4   C3     0.00   0.0  0
 U3Y  CONST_55  H8   N3   C8   C6     0.00   0.0  0
 U3Y  CONST_56  H12  N4   C10  C11    0.00   0.0  0
 U3Y  CONST_57  O1   C8   N3   C9     0.00   0.0  0
 U3Y  Var_01    C3   C2   N1   C1    19.42  30.0  1
 U3Y  Var_02    N1   C16  C17  C18   59.58  30.0  2
 U3Y  Var_03    H15  C12  C13  N5    88.26  30.0  1
 U3Y  Var_04    O1   C8   C6   C7     0.92  30.0  2
 U3Y  Var_05    H19  C15  N5   C13   -6.99  30.0  3
 U3Y  Var_06    H10  C9   N3   C8   176.58  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
 U3Y  chir_01  C1   C4  N1   C5   negativ
 U3Y  chir_02  C11  N6  C12  C10  negativ
 U3Y  chir_03  C3   N4  C2   C4   positiv

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
 U3Y  plan-1  C13  0.020
 U3Y  plan-1  C14  0.020
 U3Y  plan-1  C12  0.020
 U3Y  plan-1  C11  0.020
 U3Y  plan-1  N6   0.020
 U3Y  plan-1  N5   0.020
 U3Y  plan-1  O4   0.020
 U3Y  plan-1  O3   0.020
 U3Y  plan-1  H16  0.020
 U3Y  plan-1  C15  0.020
 U3Y  plan-2  C20  0.020
 U3Y  plan-2  C23  0.020
 U3Y  plan-2  N10  0.020
 U3Y  plan-2  N7   0.020
 U3Y  plan-2  N9   0.020
 U3Y  plan-2  N8   0.020
 U3Y  plan-2  H24  0.020
 U3Y  plan-3  C7   0.020
 U3Y  plan-3  C6   0.020
 U3Y  plan-3  C5   0.020
 U3Y  plan-3  C1   0.020
 U3Y  plan-3  N2   0.020
 U3Y  plan-3  S1   0.020
 U3Y  plan-3  H7   0.020
 U3Y  plan-3  C8   0.020
 U3Y  plan-4  C19  0.020
 U3Y  plan-4  C21  0.020
 U3Y  plan-4  C18  0.020
 U3Y  plan-4  C22  0.020
 U3Y  plan-4  C20  0.020
 U3Y  plan-4  C17  0.020
 U3Y  plan-4  C23  0.020
 U3Y  plan-4  C16  0.020
 U3Y  plan-4  H21  0.020
 U3Y  plan-4  H22  0.020
 U3Y  plan-4  H20  0.020
 U3Y  plan-4  H23  0.020
 U3Y  plan-5  C6   0.020
 U3Y  plan-5  C9   0.020
 U3Y  plan-5  H8   0.020
 U3Y  plan-5  C8   0.020
 U3Y  plan-5  N3   0.020
 U3Y  plan-5  O1   0.020
 U3Y  plan-6  C11  0.020
 U3Y  plan-6  C3   0.020
 U3Y  plan-6  N4   0.020
 U3Y  plan-6  H12  0.020
 U3Y  plan-6  C10  0.020
 U3Y  plan-6  O2   0.020
 U3Y  plan-7  C17  0.020
 U3Y  plan-7  C16  0.020
 U3Y  plan-7  C2   0.020
 U3Y  plan-7  C1   0.020
 U3Y  plan-7  N1   0.020
 U3Y  plan-7  O5   0.020

