# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:49:00 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)N4CC(C)(C)OC(C)(C)C4)ccc12
#
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
 NR5  NR5  5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one  ligand  70  35  .  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_NR5
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
 NR5  C1   C   CR5   0   0.669  21.3779  -11.2894  20.6511
 NR5  N2   N   NH1   0  -0.773  24.6968  -11.1575  15.7830
 NR5  N3   N   N     0  -0.521  23.7230   -9.8961  14.1106
 NR5  C4   C   CT    0   0.194  21.5845  -15.8930  19.4436
 NR5  C5   C   CH3   0  -0.655  20.5178  -16.6188  18.6331
 NR5  C6   C   CH3   0  -0.689  22.9713  -16.3558  18.9984
 NR5  C7   C   CR56  0   0.353  22.6654  -11.3890  18.8028
 NR5  C10  C   CR6   0   0.619  24.6613  -10.7401  14.4976
 NR5  C11  C   CR6   0   0.646  23.7100   -9.4771  12.8437
 NR5  C13  C   CR6   0  -0.260  25.6166  -11.1970  13.5639
 NR5  C14  C   CH2   0  -0.308  21.7302   -8.1190  13.4055
 NR5  C15  C   CT    0   0.209  21.8783   -6.6071  13.5999
 NR5  C16  C   CH3   0  -0.667  20.5939   -6.0596  14.2099
 NR5  C17  C   CH3   0  -0.678  23.0501   -6.2872  14.5290
 NR5  C19  C   CH3   0  -0.675  24.3147   -6.1564  11.5492
 NR5  C20  C   CH3   0  -0.670  22.3710   -5.8135  10.0293
 NR5  C22  C   CR16  0  -0.305  23.4086   -9.4584  16.9893
 NR5  C23  C   CR16  0  -0.324  22.5786   -9.0977  18.0467
 NR5  C24  C   CR56  0   0.325  22.2121  -10.0760  18.9476
 NR5  CL   CL  CL    0  -0.127  26.8625  -12.3110  14.0082
 NR5  C12  C   CR16  0   0.011  25.5168  -10.7088  12.2837
 NR5  N4   N   N     0  -0.496  24.5832   -9.8503  11.9007
 NR5  N5   N   NT    0  -0.506  22.7287   -8.6178  12.4903
 NR5  C21  C   CH2   0  -0.306  22.6338   -7.9964  11.1916
 NR5  C18  C   CT    0   0.209  22.8395   -6.4833  11.3145
 NR5  O2   O   O2    0  -0.514  21.9985   -5.9548  12.3380
 NR5  C9   C   CR6   0   0.347  23.8384  -10.7761  16.8269
 NR5  C8   C   CR16  0  -0.408  23.4678  -11.7641  17.7453
 NR5  N    N   NR5   0  -0.586  21.4290  -10.0407  20.0809
 NR5  C    C   CH3   0  -0.535  20.7753   -8.8683  20.6020
 NR5  N1   N   NR5   0  -0.594  22.1551  -12.1079  19.8605
 NR5  O    O   O     0  -0.505  20.7728  -11.6141  21.6573
 NR5  C2   C   CH2   0  -0.333  22.3461  -13.5204  20.0961
 NR5  C3   C   CH2   0  -0.435  21.4103  -14.3781  19.2498
 NR5  O1   O   OH1   0  -0.679  21.3550  -16.2480  20.8023
 NR5  H1   H   HNH1  0   0.406  25.3402  -11.9048  15.9937
 NR5  H2   H   HCH3  0   0.233  19.5145  -16.3230  18.9448
 NR5  H3   H   HCH3  0   0.227  20.6197  -16.3891  17.5723
 NR5  H4   H   HCH3  0   0.234  20.6088  -17.7000  18.7506
 NR5  H5   H   HCH3  0   0.233  23.7699  -15.9053  19.5925
 NR5  H6   H   HCH3  0   0.241  23.0615  -17.4390  19.0945
 NR5  H7   H   HCH3  0   0.231  23.1538  -16.0951  17.9554
 NR5  H8   H   HCH2  0   0.246  20.7415   -8.3367  12.9839
 NR5  H9   H   HCH2  0   0.275  21.8020   -8.6357  14.3589
 NR5  H10  H   HCH3  0   0.225  20.3849   -6.5465  15.1632
 NR5  H11  H   HCH3  0   0.238  20.6752   -4.9877  14.3965
 NR5  H12  H   HCH3  0   0.234  19.7416   -6.2301  13.5504
 NR5  H13  H   HCH3  0   0.226  22.8160   -6.6093  15.5452
 NR5  H14  H   HCH3  0   0.235  23.9780   -6.7770  14.2381
 NR5  H15  H   HCH3  0   0.240  23.2327   -5.2123  14.5582
 NR5  H16  H   HCH3  0   0.232  24.7616   -6.7502  12.3445
 NR5  H17  H   HCH3  0   0.232  24.8869   -6.3514  10.6411
 NR5  H18  H   HCH3  0   0.235  24.4383   -5.1033  11.8052
 NR5  H19  H   HCH3  0   0.237  22.5394   -4.7361  10.0644
 NR5  H20  H   HCH3  0   0.227  22.9200   -6.2077   9.1731
 NR5  H21  H   HCH3  0   0.234  21.3077   -5.9890   9.8597
 NR5  H22  H   HCR6  0   0.271  23.7243   -8.7019  16.2883
 NR5  H23  H   HCR6  0   0.273  22.2488   -8.0728  18.1555
 NR5  H24  H   HCR6  0   0.282  26.2303  -11.0253  11.5298
 NR5  H25  H   HCH2  0   0.245  21.6365   -8.2002  10.7837
 NR5  H26  H   HCH2  0   0.272  23.3654   -8.4251  10.5121
 NR5  H27  H   HCR6  0   0.277  23.8020  -12.7867  17.6202
 NR5  H28  H   HCH3  0   0.268  20.2971   -9.1160  21.5448
 NR5  H29  H   HCH3  0   0.255  21.5008   -8.0739  20.7754
 NR5  H30  H   HCH3  0   0.255  20.0158   -8.5056  19.9094
 NR5  H31  H   HCH2  0   0.265  22.1801  -13.6944  21.1589
 NR5  H32  H   HCH2  0   0.263  23.3945  -13.7516  19.8963
 NR5  H33  H   HCH2  0   0.232  21.5567  -14.1412  18.1918
 NR5  H34  H   HCH2  0   0.243  20.3784  -14.1062  19.4910
 NR5  H35  H   HOH1  0   0.445  22.1257  -16.0048  21.3245

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
 NR5  C20  C18  single    1.523  0.020  1.523
 NR5  C21  C18  single    1.532  0.020  1.532
 NR5  C21  N5   single    1.443  0.020  1.443
 NR5  C18  C19  single    1.529  0.020  1.529
 NR5  C18  O2   single    1.426  0.020  1.426
 NR5  N4   C12  aromatic  1.325  0.020  1.325
 NR5  N4   C11  aromatic  1.338  0.020  1.338
 NR5  O2   C15  single    1.426  0.020  1.426
 NR5  C12  C13  aromatic  1.374  0.020  1.374
 NR5  N5   C11  single    1.351  0.020  1.351
 NR5  N5   C14  single    1.443  0.020  1.443
 NR5  C11  N3   aromatic  1.334  0.020  1.334
 NR5  C14  C15  single    1.532  0.020  1.532
 NR5  C15  C17  single    1.529  0.020  1.529
 NR5  C15  C16  single    1.524  0.020  1.524
 NR5  C13  CL   single    1.729  0.020  1.729
 NR5  C13  C10  aromatic  1.412  0.020  1.412
 NR5  N3   C10  aromatic  1.320  0.020  1.320
 NR5  C10  N2   single    1.352  0.020  1.352
 NR5  N2   C9   single    1.404  0.020  1.404
 NR5  C9   C22  aromatic  1.396  0.020  1.396
 NR5  C9   C8   aromatic  1.399  0.020  1.399
 NR5  C22  C23  aromatic  1.392  0.020  1.392
 NR5  C8   C7   aromatic  1.379  0.020  1.379
 NR5  C5   C4   single    1.524  0.020  1.524
 NR5  C23  C24  aromatic  1.379  0.020  1.379
 NR5  C6   C4   single    1.528  0.020  1.528
 NR5  C4   C3   single    1.537  0.020  1.537
 NR5  C4   O1   single    1.423  0.020  1.423
 NR5  C7   C24  aromatic  1.397  0.020  1.397
 NR5  C7   N1   single    1.377  0.020  1.377
 NR5  C3   C2   single    1.526  0.020  1.526
 NR5  C24  N    single    1.378  0.020  1.378
 NR5  N1   C2   single    1.445  0.020  1.445
 NR5  N1   C1   single    1.378  0.020  1.378
 NR5  N    C    single    1.440  0.020  1.440
 NR5  N    C1   single    1.374  0.020  1.374
 NR5  C1   O    double    1.218  0.020  1.218
 NR5  N2   H1   single    0.860  0.020  1.020
 NR5  C5   H2   single    0.970  0.020  1.090
 NR5  C5   H3   single    0.970  0.020  1.090
 NR5  C5   H4   single    0.970  0.020  1.090
 NR5  C6   H5   single    0.970  0.020  1.090
 NR5  C6   H6   single    0.970  0.020  1.090
 NR5  C6   H7   single    0.970  0.020  1.090
 NR5  C14  H8   single    0.970  0.020  1.090
 NR5  C14  H9   single    0.970  0.020  1.090
 NR5  C16  H10  single    0.970  0.020  1.090
 NR5  C16  H11  single    0.970  0.020  1.090
 NR5  C16  H12  single    0.970  0.020  1.090
 NR5  C17  H13  single    0.970  0.020  1.090
 NR5  C17  H14  single    0.970  0.020  1.090
 NR5  C17  H15  single    0.970  0.020  1.090
 NR5  C19  H16  single    0.970  0.020  1.090
 NR5  C19  H17  single    0.970  0.020  1.090
 NR5  C19  H18  single    0.970  0.020  1.090
 NR5  C20  H19  single    0.970  0.020  1.090
 NR5  C20  H20  single    0.970  0.020  1.090
 NR5  C20  H21  single    0.970  0.020  1.090
 NR5  C22  H22  single    0.930  0.020  1.080
 NR5  C23  H23  single    0.930  0.020  1.080
 NR5  C12  H24  single    0.930  0.020  1.080
 NR5  C21  H25  single    0.970  0.020  1.090
 NR5  C21  H26  single    0.970  0.020  1.090
 NR5  C8   H27  single    0.930  0.020  1.080
 NR5  C    H28  single    0.970  0.020  1.090
 NR5  C    H29  single    0.970  0.020  1.090
 NR5  C    H30  single    0.970  0.020  1.090
 NR5  C2   H31  single    0.970  0.020  1.090
 NR5  C2   H32  single    0.970  0.020  1.090
 NR5  C3   H33  single    0.970  0.020  1.090
 NR5  C3   H34  single    0.970  0.020  1.090
 NR5  O1   H35  single    0.850  0.020  0.980

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
 NR5  O    C1   N1   126.56  3.000
 NR5  O    C1   N    127.13  3.000
 NR5  N1   C1   N    106.31  3.000
 NR5  H1   N2   C9   115.85  3.000
 NR5  H1   N2   C10  116.38  3.000
 NR5  C9   N2   C10  127.36  3.000
 NR5  C11  N3   C10  119.08  3.000
 NR5  O1   C4   C3   110.36  3.000
 NR5  O1   C4   C6   110.43  3.000
 NR5  C3   C4   C6   111.38  3.000
 NR5  O1   C4   C5   106.03  3.000
 NR5  C3   C4   C5   108.85  3.000
 NR5  C6   C4   C5   109.64  3.000
 NR5  H4   C5   H3   107.80  3.000
 NR5  H4   C5   H2   108.32  3.000
 NR5  H3   C5   H2   107.86  3.000
 NR5  H4   C5   C4   110.87  3.000
 NR5  H3   C5   C4   110.60  3.000
 NR5  H2   C5   C4   111.26  3.000
 NR5  H7   C6   H6   107.92  3.000
 NR5  H7   C6   H5   107.40  3.000
 NR5  H6   C6   H5   107.52  3.000
 NR5  H7   C6   C4   110.98  3.000
 NR5  H6   C6   C4   110.49  3.000
 NR5  H5   C6   C4   112.33  3.000
 NR5  N1   C7   C8   131.50  3.000
 NR5  N1   C7   C24  106.91  3.000
 NR5  C8   C7   C24  121.60  3.000
 NR5  C13  C10  N3   119.60  3.000
 NR5  N3   C10  N2   119.66  3.000
 NR5  C13  C10  N2   120.74  3.000
 NR5  N5   C11  N4   117.83  3.000
 NR5  N5   C11  N3   117.06  3.000
 NR5  N4   C11  N3   125.11  3.000
 NR5  C12  C13  CL   121.38  3.000
 NR5  CL   C13  C10  121.74  3.000
 NR5  C12  C13  C10  116.88  3.000
 NR5  H9   C14  H8   107.60  3.000
 NR5  H9   C14  N5   110.26  3.000
 NR5  H8   C14  N5   108.14  3.000
 NR5  H9   C14  C15  110.58  3.000
 NR5  H8   C14  C15  109.39  3.000
 NR5  N5   C14  C15  110.77  3.000
 NR5  O2   C15  C17  112.18  3.000
 NR5  C17  C15  C16  109.12  3.000
 NR5  O2   C15  C16  105.13  3.000
 NR5  C16  C15  C14  108.91  3.000
 NR5  C17  C15  C14  110.96  3.000
 NR5  O2   C15  C14  110.33  3.000
 NR5  H12  C16  H11  108.36  3.000
 NR5  H12  C16  H10  107.99  3.000
 NR5  H11  C16  H10  107.66  3.000
 NR5  H12  C16  C15  111.12  3.000
 NR5  H11  C16  C15  111.02  3.000
 NR5  H10  C16  C15  110.55  3.000
 NR5  H15  C17  H14  107.93  3.000
 NR5  H15  C17  H13  107.57  3.000
 NR5  H14  C17  H13  107.39  3.000
 NR5  H15  C17  C15  110.53  3.000
 NR5  H14  C17  C15  113.37  3.000
 NR5  H13  C17  C15  109.85  3.000
 NR5  H18  C19  H17  107.97  3.000
 NR5  H18  C19  H16  107.98  3.000
 NR5  H17  C19  H16  107.18  3.000
 NR5  H18  C19  C18  110.59  3.000
 NR5  H17  C19  C18  109.88  3.000
 NR5  H16  C19  C18  113.05  3.000
 NR5  H21  C20  H20  108.08  3.000
 NR5  H21  C20  H19  108.32  3.000
 NR5  H20  C20  H19  107.73  3.000
 NR5  H21  C20  C18  111.11  3.000
 NR5  H20  C20  C18  110.40  3.000
 NR5  H19  C20  C18  111.08  3.000
 NR5  H22  C22  C9   119.77  3.000
 NR5  H22  C22  C23  119.12  3.000
 NR5  C9   C22  C23  121.12  3.000
 NR5  H23  C23  C24  121.66  3.000
 NR5  H23  C23  C22  120.24  3.000
 NR5  C24  C23  C22  118.09  3.000
 NR5  N    C24  C23  132.07  3.000
 NR5  N    C24  C7   107.09  3.000
 NR5  C23  C24  C7   120.84  3.000
 NR5  H24  C12  N4   116.84  3.000
 NR5  H24  C12  C13  119.73  3.000
 NR5  N4   C12  C13  123.42  3.000
 NR5  C12  N4   C11  115.90  3.000
 NR5  C21  N5   C14  112.11  3.000
 NR5  C14  N5   C11  123.80  3.000
 NR5  C21  N5   C11  123.85  3.000
 NR5  H26  C21  H25  107.84  3.000
 NR5  H26  C21  C18  110.45  3.000
 NR5  H25  C21  C18  109.60  3.000
 NR5  H26  C21  N5   110.41  3.000
 NR5  H25  C21  N5   108.34  3.000
 NR5  C18  C21  N5   110.14  3.000
 NR5  O2   C18  C21  110.14  3.000
 NR5  O2   C18  C20  105.14  3.000
 NR5  C21  C18  C20  108.99  3.000
 NR5  O2   C18  C19  112.31  3.000
 NR5  C21  C18  C19  110.67  3.000
 NR5  C20  C18  C19  109.40  3.000
 NR5  C18  O2   C15  121.02  3.000
 NR5  C8   C9   C22  120.59  3.000
 NR5  C8   C9   N2   117.27  3.000
 NR5  C22  C9   N2   122.09  3.000
 NR5  H27  C8   C9   120.61  3.000
 NR5  H27  C8   C7   121.65  3.000
 NR5  C9   C8   C7   117.74  3.000
 NR5  C    N    C24  125.20  3.000
 NR5  C    N    C1   124.96  3.000
 NR5  C24  N    C1   109.83  3.000
 NR5  H30  C    H29  108.81  3.000
 NR5  H30  C    H28  108.70  3.000
 NR5  H29  C    H28  108.74  3.000
 NR5  H30  C    N    110.94  3.000
 NR5  H29  C    N    110.42  3.000
 NR5  H28  C    N    109.18  3.000
 NR5  C2   N1   C7   125.92  3.000
 NR5  C2   N1   C1   124.18  3.000
 NR5  C7   N1   C1   109.85  3.000
 NR5  H32  C2   H31  106.91  3.000
 NR5  H32  C2   C3   111.61  3.000
 NR5  H31  C2   C3   110.97  3.000
 NR5  H32  C2   N1   107.70  3.000
 NR5  H31  C2   N1   107.16  3.000
 NR5  C3   C2   N1   112.22  3.000
 NR5  H34  C3   H33  106.59  3.000
 NR5  H34  C3   C2   108.45  3.000
 NR5  H33  C3   C2   109.43  3.000
 NR5  H34  C3   C4   108.91  3.000
 NR5  H33  C3   C4   108.68  3.000
 NR5  C2   C3   C4   114.50  3.000
 NR5  H35  O1   C4   109.02  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
 NR5  CONST_01  C12  N4   C11  N3      0.00   0.0  0
 NR5  CONST_02  C12  C13  C10  N3      0.00   0.0  0
 NR5  CONST_03  C22  C9   C8   C7      0.00   0.0  0
 NR5  CONST_04  C22  C23  C24  C7      0.00   0.0  0
 NR5  CONST_05  N4   C12  C13  C10     0.00   0.0  0
 NR5  CONST_06  N4   C11  N3   C10     0.00   0.0  0
 NR5  CONST_07  C13  C12  N4   C11     0.00   0.0  0
 NR5  CONST_08  C13  C10  N3   C11     0.00   0.0  0
 NR5  CONST_09  C8   C9   C22  C23     0.00   0.0  0
 NR5  CONST_10  C8   C7   C24  C23     0.00   0.0  0
 NR5  CONST_11  C9   C22  C23  C24     0.00   0.0  0
 NR5  CONST_12  C9   C8   C7   C24     0.00   0.0  0
 NR5  CONST_13  N5   C11  N3   C10   180.00   0.0  0
 NR5  CONST_14  N5   C11  N4   C12   180.00   0.0  0
 NR5  CONST_15  C24  C7   N1   C1      0.00   0.0  0
 NR5  CONST_16  C7   C24  N    C1      0.00   0.0  0
 NR5  CONST_17  N    C1   N1   C7      0.00   0.0  0
 NR5  CONST_18  N1   C1   N    C24     0.00   0.0  0
 NR5  CONST_19  N1   C7   C24  N       0.00   0.0  0
 NR5  CONST_20  C12  C13  C10  N2    180.00   0.0  0
 NR5  CONST_21  C11  N3   C10  N2    180.00   0.0  0
 NR5  CONST_22  C23  C22  C9   N2    180.00   0.0  0
 NR5  CONST_23  C7   C8   C9   N2    180.00   0.0  0
 NR5  CONST_24  CL   C13  C10  N3    180.00   0.0  0
 NR5  CONST_25  N4   C12  C13  CL    180.00   0.0  0
 NR5  CONST_26  C    N    C24  C7    180.00   0.0  0
 NR5  CONST_27  O    C1   N1   C7    180.00   0.0  0
 NR5  CONST_28  C2   N1   C7   C24   180.00   0.0  0
 NR5  CONST_29  O    C1   N    C24   180.00   0.0  0
 NR5  CONST_30  C2   N1   C1   N     180.00   0.0  0
 NR5  CONST_31  N1   C1   N    C     180.00   0.0  0
 NR5  CONST_32  H23  C23  C24  C7    180.00   0.0  0
 NR5  CONST_33  H24  C12  C13  C10   180.00   0.0  0
 NR5  CONST_34  H27  C8   C9   C22   180.00   0.0  0
 NR5  CONST_35  H22  C22  C23  C24   180.00   0.0  0
 NR5  CONST_36  O    C1   N    C       0.00   0.0  0
 NR5  CONST_37  C2   N1   C1   O       0.00   0.0  0
 NR5  Var_01    C21  N5   C11  N3    175.21  30.0  2
 NR5  Var_02    C18  C21  N5   C11  -114.05  30.0  1
 NR5  Var_03    C15  C14  N5   C11   114.89  30.0  1
 NR5  Var_04    C21  C18  O2   C15    44.92  30.0  1
 NR5  Var_05    O2   C18  C21  N5    -50.03  30.0  1
 NR5  Var_06    O2   C15  C14  N5     48.17  30.0  1
 NR5  Var_07    C9   N2   C10  N3     -1.32  30.0  2
 NR5  Var_08    C22  C9   N2   C10   -40.60  30.0  2
 NR5  Var_09    C3   C2   N1   C1     97.04  30.0  3
 NR5  Var_10    H28  C    N    C1      3.77  30.0  3
 NR5  Var_11    H13  C17  C15  C14   -68.96  30.0  3
 NR5  Var_12    H10  C16  C15  C14    58.56  30.0  3
 NR5  Var_13    H19  C20  C18  C21  -177.74  30.0  3
 NR5  Var_14    H16  C19  C18  C21   -49.14  30.0  3
 NR5  Var_15    N1   C2   C3   C4    179.11  30.0  3
 NR5  Var_16    C2   C3   C4   C5    175.34  30.0  3
 NR5  Var_17    H5   C6   C4   C5   -176.66  30.0  3
 NR5  Var_18    H2   C5   C4   C6    178.79  30.0  3

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
 NR5  plan-1  N2   0.020
 NR5  plan-1  N3   0.020
 NR5  plan-1  C10  0.020
 NR5  plan-1  C11  0.020
 NR5  plan-1  C13  0.020
 NR5  plan-1  CL   0.020
 NR5  plan-1  C12  0.020
 NR5  plan-1  N4   0.020
 NR5  plan-1  N5   0.020
 NR5  plan-1  H24  0.020
 NR5  plan-2  C1   0.020
 NR5  plan-2  N2   0.020
 NR5  plan-2  C7   0.020
 NR5  plan-2  C22  0.020
 NR5  plan-2  C23  0.020
 NR5  plan-2  C24  0.020
 NR5  plan-2  C9   0.020
 NR5  plan-2  C8   0.020
 NR5  plan-2  N    0.020
 NR5  plan-2  C    0.020
 NR5  plan-2  N1   0.020
 NR5  plan-2  O    0.020
 NR5  plan-2  C2   0.020
 NR5  plan-2  H22  0.020
 NR5  plan-2  H23  0.020
 NR5  plan-2  H27  0.020

