# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:17:24 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2
#
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
 0U3  0U3  N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide  ligand  72  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0U3
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
 0U3  C1   C  CR16  0  -0.368  -3.1338  -0.4796   0.4774
 0U3  C2   C  CR6   0   0.329  -4.2619   0.1094  -0.0790
 0U3  C3   C  CR6   0   0.018  -4.2129   1.4378  -0.5162
 0U3  C4   C  CR16  0  -0.367  -3.0209   2.1348  -0.3709
 0U3  C5   C  CR6   0   0.148  -1.8684   1.5722   0.1803
 0U3  C6   C  CR16  0  -0.291  -1.9584   0.2505   0.6007
 0U3  C7   C  CT    0  -0.194  -0.6052   2.3938   0.4263
 0U3  C8   C  CR6   0   0.148   0.6590   1.5648   0.2118
 0U3  C9   C  CH2   0  -0.411  -0.5058   3.6301  -0.5022
 0U3  C10  C  CH2   0  -0.409  -0.7039   2.9647   1.8649
 0U3  C11  C  CH3   0  -0.671  -0.7482   1.9662   3.0120
 0U3  C12  C  CH3   0  -0.669  -0.4058   3.3675  -1.9973
 0U3  C13  C  CR16  0  -0.319   0.7331   0.6149  -0.8120
 0U3  C14  C  CR6   0   0.011   1.8806  -0.1068  -1.0985
 0U3  C15  C  CR6   0   0.334   3.0267   0.1273  -0.3247
 0U3  C16  C  CH3   0  -0.715   1.9052  -1.1209  -2.2040
 0U3  C17  C  CR16  0  -0.372   2.9912   1.0787   0.6860
 0U3  C18  C  CR16  0  -0.336   1.8188   1.7848   0.9407
 0U3  O19  O  O2    0  -0.458  -5.4489  -0.5209  -0.2395
 0U3  O22  O  OH1   0  -0.540  -8.5114  -3.9896   0.3243
 0U3  C20  C  CH2   0  -0.311  -5.5500  -1.8590   0.1598
 0U3  C21  C  C     0   0.495  -6.9497  -2.3277  -0.1982
 0U3  N23  N  NH1   0  -0.374  -7.4045  -3.2667   0.6512
 0U3  O24  O  O     0  -0.453  -7.5715  -1.8975  -1.1465
 0U3  C25  C  CT    0  -0.134   7.6001  -1.5032   0.4513
 0U3  C26  C  CH3   0  -0.652   7.2271  -2.0692   1.8253
 0U3  C27  C  CH3   0  -0.670   8.2698  -0.1386   0.6378
 0U3  C28  C  CH3   0  -0.634   8.5889  -2.4661  -0.2108
 0U3  C29  C  CH2   0  -0.196   5.2955  -0.4359   0.1130
 0U3  O30  O  O2    0  -0.466   4.1085  -0.6166  -0.6340
 0U3  C31  C  CH1   0   0.045   6.3362  -1.4023  -0.4351
 0U3  O32  O  OH1   0  -0.661   6.6298  -1.0967  -1.7805
 0U3  C33  C  CH3   0  -0.713  -5.4190   2.0828  -1.1334
 0U3  H1   H  HCR6  0   0.275  -3.1454  -1.5033   0.8271
 0U3  H2   H  HCR6  0   0.240  -3.0096   3.1629  -0.7115
 0U3  H3   H  HCR6  0   0.254  -1.0985  -0.2386   1.0391
 0U3  H4   H  HCH2  0   0.224  -1.3540   4.2927  -0.3049
 0U3  H5   H  HCH2  0   0.236   0.3761   4.1926  -0.1836
 0U3  H6   H  HCH2  0   0.224   0.1262   3.6600   2.0215
 0U3  H7   H  HCH2  0   0.236  -1.6043   3.5851   1.8994
 0U3  H8   H  HCH3  0   0.228  -1.6548   1.3624   2.9935
 0U3  H9   H  HCH3  0   0.222   0.1039   1.2865   2.9975
 0U3  H10  H  HCH3  0   0.232  -0.7292   2.4954   3.9656
 0U3  H11  H  HCH3  0   0.222  -1.2315   2.7596  -2.3695
 0U3  H12  H  HCH3  0   0.232  -0.4262   4.3119  -2.5429
 0U3  H13  H  HCH3  0   0.229   0.5230   2.8615  -2.2595
 0U3  H14  H  HCR6  0   0.243  -0.1422   0.4238  -1.4216
 0U3  H15  H  HCH3  0   0.240   2.6807  -0.9022  -2.9400
 0U3  H16  H  HCH3  0   0.240   2.1033  -2.1259  -1.8263
 0U3  H17  H  HCH3  0   0.239   0.9494  -1.1452  -2.7257
 0U3  H18  H  HCR6  0   0.270   3.8608   1.2879   1.2951
 0U3  H19  H  HCR6  0   0.247   1.8437   2.5196   1.7345
 0U3  H20  H  HOH1  0   0.481  -9.2362  -3.6131   0.8398
 0U3  H21  H  HCH2  0   0.268  -4.8330  -2.4970  -0.3737
 0U3  H22  H  HCH2  0   0.255  -5.3552  -1.9787   1.2320
 0U3  H23  H  HNH1  0   0.420  -6.8062  -3.7022   1.3397
 0U3  H24  H  HCH3  0   0.228   6.6713  -3.0057   1.7367
 0U3  H25  H  HCH3  0   0.233   8.1309  -2.2801   2.3997
 0U3  H26  H  HCH3  0   0.228   6.6257  -1.3776   2.4170
 0U3  H27  H  HCH3  0   0.233   7.6247   0.5699   1.1609
 0U3  H28  H  HCH3  0   0.240   9.1796  -0.2436   1.2320
 0U3  H29  H  HCH3  0   0.222   8.5688   0.3164  -0.3099
 0U3  H30  H  HCH3  0   0.227   8.9391  -2.0987  -1.1753
 0U3  H31  H  HCH3  0   0.224   9.4637  -2.6038   0.4271
 0U3  H32  H  HCH3  0   0.223   8.1381  -3.4484  -0.3705
 0U3  H33  H  HCH2  0   0.220   5.6475   0.5999   0.0223
 0U3  H34  H  HCH2  0   0.230   5.1068  -0.6278   1.1739
 0U3  H35  H  HCH1  0   0.230   5.8825  -2.4004  -0.4608
 0U3  H36  H  HOH1  0   0.440   7.0704  -0.2410  -1.8154
 0U3  H37  H  HCH3  0   0.241  -6.2626   2.1160  -0.4419
 0U3  H38  H  HCH3  0   0.240  -5.1964   3.1053  -1.4349
 0U3  H39  H  HCH3  0   0.243  -5.7560   1.5417  -2.0189

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
 0U3  C27  C25  single    1.532  0.020  1.532
 0U3  C26  C25  single    1.532  0.020  1.532
 0U3  C28  C25  single    1.531  0.020  1.531
 0U3  C25  C31  single    1.547  0.020  1.547
 0U3  C31  C29  single    1.522  0.020  1.522
 0U3  C31  O32  single    1.411  0.020  1.411
 0U3  C29  O30  single    1.414  0.020  1.414
 0U3  O30  C15  single    1.349  0.020  1.349
 0U3  C17  C15  aromatic  1.388  0.020  1.388
 0U3  C17  C18  aromatic  1.392  0.020  1.392
 0U3  C15  C14  aromatic  1.403  0.020  1.403
 0U3  C18  C8   aromatic  1.387  0.020  1.387
 0U3  O22  N23  single    1.362  0.020  1.362
 0U3  N23  C21  single    1.345  0.020  1.345
 0U3  C12  C9   single    1.521  0.020  1.521
 0U3  C1   C2   aromatic  1.389  0.020  1.389
 0U3  C1   C6   aromatic  1.389  0.020  1.389
 0U3  O19  C2   single    1.354  0.020  1.354
 0U3  O19  C20  single    1.400  0.020  1.400
 0U3  C14  C16  single    1.500  0.020  1.500
 0U3  C14  C13  aromatic  1.385  0.020  1.385
 0U3  C2   C3   aromatic  1.399  0.020  1.399
 0U3  C6   C5   aromatic  1.390  0.020  1.390
 0U3  C8   C13  aromatic  1.399  0.020  1.399
 0U3  C8   C7   single    1.527  0.020  1.527
 0U3  C21  C20  single    1.519  0.020  1.519
 0U3  C21  O24  double    1.213  0.020  1.213
 0U3  C5   C4   aromatic  1.396  0.020  1.396
 0U3  C5   C7   single    1.527  0.020  1.527
 0U3  C3   C4   aromatic  1.388  0.020  1.388
 0U3  C3   C33  single    1.501  0.020  1.501
 0U3  C9   C7   single    1.549  0.020  1.549
 0U3  C7   C10  single    1.551  0.020  1.551
 0U3  C10  C11  single    1.521  0.020  1.521
 0U3  C1   H1   single    0.930  0.020  1.080
 0U3  C4   H2   single    0.930  0.020  1.080
 0U3  C6   H3   single    0.930  0.020  1.080
 0U3  C9   H4   single    0.970  0.020  1.090
 0U3  C9   H5   single    0.970  0.020  1.090
 0U3  C10  H6   single    0.970  0.020  1.090
 0U3  C10  H7   single    0.970  0.020  1.090
 0U3  C11  H8   single    0.970  0.020  1.090
 0U3  C11  H9   single    0.970  0.020  1.090
 0U3  C11  H10  single    0.970  0.020  1.090
 0U3  C12  H11  single    0.970  0.020  1.090
 0U3  C12  H12  single    0.970  0.020  1.090
 0U3  C12  H13  single    0.970  0.020  1.090
 0U3  C13  H14  single    0.930  0.020  1.080
 0U3  C16  H15  single    0.970  0.020  1.090
 0U3  C16  H16  single    0.970  0.020  1.090
 0U3  C16  H17  single    0.970  0.020  1.090
 0U3  C17  H18  single    0.930  0.020  1.080
 0U3  C18  H19  single    0.930  0.020  1.080
 0U3  O22  H20  single    0.850  0.020  0.980
 0U3  C20  H21  single    0.970  0.020  1.090
 0U3  C20  H22  single    0.970  0.020  1.090
 0U3  N23  H23  single    0.890  0.020  1.040
 0U3  C26  H24  single    0.970  0.020  1.090
 0U3  C26  H25  single    0.970  0.020  1.090
 0U3  C26  H26  single    0.970  0.020  1.090
 0U3  C27  H27  single    0.970  0.020  1.090
 0U3  C27  H28  single    0.970  0.020  1.090
 0U3  C27  H29  single    0.970  0.020  1.090
 0U3  C28  H30  single    0.970  0.020  1.090
 0U3  C28  H31  single    0.970  0.020  1.090
 0U3  C28  H32  single    0.970  0.020  1.090
 0U3  C29  H33  single    0.970  0.020  1.090
 0U3  C29  H34  single    0.970  0.020  1.090
 0U3  C31  H35  single    0.970  0.020  1.090
 0U3  O32  H36  single    0.850  0.020  0.980
 0U3  C33  H37  single    0.970  0.020  1.090
 0U3  C33  H38  single    0.970  0.020  1.090
 0U3  C33  H39  single    0.970  0.020  1.090

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
 0U3  H1   C1   C6   118.54  3.000
 0U3  H1   C1   C2   121.47  3.000
 0U3  C6   C1   C2   119.99  3.000
 0U3  O19  C2   C3   115.83  3.000
 0U3  C3   C2   C1   119.96  3.000
 0U3  O19  C2   C1   124.22  3.000
 0U3  C33  C3   C4   121.16  3.000
 0U3  C33  C3   C2   120.56  3.000
 0U3  C4   C3   C2   118.28  3.000
 0U3  H2   C4   C5   119.87  3.000
 0U3  H2   C4   C3   116.91  3.000
 0U3  C5   C4   C3   123.22  3.000
 0U3  C7   C5   C6   121.11  3.000
 0U3  C7   C5   C4   121.99  3.000
 0U3  C6   C5   C4   116.69  3.000
 0U3  H3   C6   C5   120.06  3.000
 0U3  H3   C6   C1   118.08  3.000
 0U3  C5   C6   C1   121.86  3.000
 0U3  C10  C7   C9   105.44  3.000
 0U3  C10  C7   C8   112.51  3.000
 0U3  C9   C7   C8   107.21  3.000
 0U3  C10  C7   C5   107.15  3.000
 0U3  C9   C7   C5   112.70  3.000
 0U3  C8   C7   C5   111.73  3.000
 0U3  C18  C8   C13  116.61  3.000
 0U3  C13  C8   C7   121.03  3.000
 0U3  C18  C8   C7   122.16  3.000
 0U3  H5   C9   H4   105.14  3.000
 0U3  H5   C9   C12  108.79  3.000
 0U3  H4   C9   C12  109.43  3.000
 0U3  H5   C9   C7   106.72  3.000
 0U3  H4   C9   C7   108.99  3.000
 0U3  C12  C9   C7   117.09  3.000
 0U3  H7   C10  H6   105.04  3.000
 0U3  H7   C10  C11  108.93  3.000
 0U3  H6   C10  C11  109.35  3.000
 0U3  H7   C10  C7   106.88  3.000
 0U3  H6   C10  C7   108.56  3.000
 0U3  C11  C10  C7   117.36  3.000
 0U3  H10  C11  H9   107.49  3.000
 0U3  H10  C11  H8   107.36  3.000
 0U3  H9   C11  H8   107.74  3.000
 0U3  H10  C11  C10  109.89  3.000
 0U3  H9   C11  C10  112.11  3.000
 0U3  H8   C11  C10  112.04  3.000
 0U3  H13  C12  H12  107.31  3.000
 0U3  H13  C12  H11  107.72  3.000
 0U3  H12  C12  H11  107.32  3.000
 0U3  H13  C12  C9   111.88  3.000
 0U3  H12  C12  C9   109.93  3.000
 0U3  H11  C12  C9   112.45  3.000
 0U3  H14  C13  C14  117.44  3.000
 0U3  H14  C13  C8   119.26  3.000
 0U3  C14  C13  C8   123.30  3.000
 0U3  C16  C14  C15  120.39  3.000
 0U3  C16  C14  C13  121.20  3.000
 0U3  C15  C14  C13  118.41  3.000
 0U3  O30  C15  C17  124.43  3.000
 0U3  C17  C15  C14  119.67  3.000
 0U3  O30  C15  C14  115.90  3.000
 0U3  H17  C16  H16  107.72  3.000
 0U3  H17  C16  H15  107.76  3.000
 0U3  H16  C16  H15  106.79  3.000
 0U3  H17  C16  C14  110.70  3.000
 0U3  H16  C16  C14  111.73  3.000
 0U3  H15  C16  C14  111.91  3.000
 0U3  H18  C17  C18  118.41  3.000
 0U3  H18  C17  C15  121.44  3.000
 0U3  C18  C17  C15  120.15  3.000
 0U3  H19  C18  C17  117.34  3.000
 0U3  H19  C18  C8   120.82  3.000
 0U3  C17  C18  C8   121.84  3.000
 0U3  C20  O19  C2   118.33  3.000
 0U3  H20  O22  N23  105.95  3.000
 0U3  H22  C20  H21  107.21  3.000
 0U3  H22  C20  C21  111.13  3.000
 0U3  H21  C20  C21  107.93  3.000
 0U3  H22  C20  O19  111.74  3.000
 0U3  H21  C20  O19  111.69  3.000
 0U3  C21  C20  O19  107.11  3.000
 0U3  O24  C21  N23  124.60  3.000
 0U3  O24  C21  C20  123.18  3.000
 0U3  N23  C21  C20  112.22  3.000
 0U3  H23  N23  C21  122.05  3.000
 0U3  H23  N23  O22  114.58  3.000
 0U3  C21  N23  O22  119.58  3.000
 0U3  C31  C25  C28  108.71  3.000
 0U3  C31  C25  C27  111.65  3.000
 0U3  C28  C25  C27  109.31  3.000
 0U3  C31  C25  C26  109.82  3.000
 0U3  C28  C25  C26  108.23  3.000
 0U3  C27  C25  C26  109.05  3.000
 0U3  H26  C26  H25  107.07  3.000
 0U3  H26  C26  H24  107.87  3.000
 0U3  H25  C26  H24  107.36  3.000
 0U3  H26  C26  C25  112.73  3.000
 0U3  H25  C26  C25  109.98  3.000
 0U3  H24  C26  C25  111.58  3.000
 0U3  H29  C27  H28  106.51  3.000
 0U3  H29  C27  H27  107.88  3.000
 0U3  H28  C27  H27  107.11  3.000
 0U3  H29  C27  C25  112.64  3.000
 0U3  H28  C27  C25  110.18  3.000
 0U3  H27  C27  C25  112.22  3.000
 0U3  H32  C28  H31  107.62  3.000
 0U3  H32  C28  H30  107.84  3.000
 0U3  H31  C28  H30  107.59  3.000
 0U3  H32  C28  C25  111.24  3.000
 0U3  H31  C28  C25  110.14  3.000
 0U3  H30  C28  C25  112.23  3.000
 0U3  H34  C29  H33  107.50  3.000
 0U3  H34  C29  C31  110.83  3.000
 0U3  H33  C29  C31  110.49  3.000
 0U3  H34  C29  O30  110.18  3.000
 0U3  H33  C29  O30  110.25  3.000
 0U3  C31  C29  O30  107.61  3.000
 0U3  C29  O30  C15  118.79  3.000
 0U3  H35  C31  O32  105.13  3.000
 0U3  H35  C31  C29  107.66  3.000
 0U3  O32  C31  C29  110.37  3.000
 0U3  H35  C31  C25  106.98  3.000
 0U3  O32  C31  C25  112.99  3.000
 0U3  C29  C31  C25  113.18  3.000
 0U3  H36  O32  C31  108.80  3.000
 0U3  H39  C33  H38  107.70  3.000
 0U3  H39  C33  H37  106.89  3.000
 0U3  H38  C33  H37  107.75  3.000
 0U3  H39  C33  C3   111.65  3.000
 0U3  H38  C33  C3   110.68  3.000
 0U3  H37  C33  C3   111.95  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
 0U3  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 0U3  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 0U3  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 0U3  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 0U3  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 0U3  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 0U3  CONST_07  C15  C17  C18  C8      0.00   0.0  0
 0U3  CONST_08  C15  C14  C13  C8      0.00   0.0  0
 0U3  CONST_09  C17  C15  C14  C13     0.00   0.0  0
 0U3  CONST_10  C17  C18  C8   C13     0.00   0.0  0
 0U3  CONST_11  C18  C17  C15  C14     0.00   0.0  0
 0U3  CONST_12  C18  C8   C13  C14     0.00   0.0  0
 0U3  CONST_13  C33  C3   C2   C1    180.00   0.0  0
 0U3  CONST_14  C7   C5   C6   C1    180.00   0.0  0
 0U3  CONST_15  C7   C5   C4   C3    180.00   0.0  0
 0U3  CONST_16  O19  C2   C3   C4    180.00   0.0  0
 0U3  CONST_17  C33  C3   C4   C5    180.00   0.0  0
 0U3  CONST_18  O19  C2   C1   C6    180.00   0.0  0
 0U3  CONST_19  C17  C18  C8   C7    180.00   0.0  0
 0U3  CONST_20  C14  C13  C8   C7    180.00   0.0  0
 0U3  CONST_21  C16  C14  C13  C8    180.00   0.0  0
 0U3  CONST_22  O30  C15  C14  C13   180.00   0.0  0
 0U3  CONST_23  C17  C15  C14  C16   180.00   0.0  0
 0U3  CONST_24  O30  C15  C17  C18   180.00   0.0  0
 0U3  CONST_25  H3   C6   C1   C2    180.00   0.0  0
 0U3  CONST_26  H2   C4   C3   C2    180.00   0.0  0
 0U3  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 0U3  CONST_28  H18  C17  C18  C8    180.00   0.0  0
 0U3  CONST_29  H19  C18  C8   C13   180.00   0.0  0
 0U3  CONST_30  H14  C13  C14  C15   180.00   0.0  0
 0U3  CONST_31  C20  C21  N23  O22   180.00   0.0  0
 0U3  CONST_32  O24  C21  N23  O22     0.00   0.0  0
 0U3  CONST_33  H23  N23  C21  C20     0.00   0.0  0
 0U3  Var_01    C8   C7   C5   C4   -145.69  30.0  2
 0U3  Var_02    C18  C8   C7   C5   -147.68  30.0  2
 0U3  Var_03    H37  C33  C3   C2     61.08  30.0  2
 0U3  Var_04    H15  C16  C14  C13   122.84  30.0  2
 0U3  Var_05    C21  C20  O19  C2   -177.10  30.0  3
 0U3  Var_06    C12  C9   C7   C5    -63.02  30.0  2
 0U3  Var_07    C11  C10  C7   C5     62.54  30.0  3
 0U3  Var_08    C31  C29  O30  C15   179.42  30.0  1
 0U3  Var_09    N23  C21  C20  O19  -149.23  30.0  1
 0U3  Var_10    H11  C12  C9   C7     55.79  30.0  3
 0U3  Var_11    H8   C11  C10  C7    -65.66  30.0  3
 0U3  Var_12    H27  C27  C25  C26   -58.49  30.0  3
 0U3  Var_13    H30  C28  C25  C26  -177.02  30.0  3
 0U3  Var_14    H24  C26  C25  C27   175.28  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
 0U3  chir_01  C31  C25  C29  O32  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
 0U3  plan-1  C1   0.020
 0U3  plan-1  C2   0.020
 0U3  plan-1  C3   0.020
 0U3  plan-1  C4   0.020
 0U3  plan-1  C5   0.020
 0U3  plan-1  C6   0.020
 0U3  plan-1  C7   0.020
 0U3  plan-1  O19  0.020
 0U3  plan-1  C33  0.020
 0U3  plan-1  H1   0.020
 0U3  plan-1  H2   0.020
 0U3  plan-1  H3   0.020
 0U3  plan-2  C7   0.020
 0U3  plan-2  C8   0.020
 0U3  plan-2  C13  0.020
 0U3  plan-2  C14  0.020
 0U3  plan-2  C15  0.020
 0U3  plan-2  C16  0.020
 0U3  plan-2  C17  0.020
 0U3  plan-2  C18  0.020
 0U3  plan-2  O30  0.020
 0U3  plan-2  H14  0.020
 0U3  plan-2  H18  0.020
 0U3  plan-2  H19  0.020
 0U3  plan-3  O22  0.020
 0U3  plan-3  C20  0.020
 0U3  plan-3  C21  0.020
 0U3  plan-3  N23  0.020
 0U3  plan-3  O24  0.020
 0U3  plan-3  H23  0.020

