# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:30:29 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)Oc1ccccc1Cn2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=CNC(=O)C=C6
#
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
 D84  D84  5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one  ligand  67  41  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D84
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
 D84  C10  C  CR6   0   0.424  -10.0524  -0.6163  16.2285
 D84  C11  C  CR16  0  -0.370  -10.8981  -0.8941  15.1638
 D84  C12  C  CR16  0  -0.240  -10.6402  -2.0255  14.3979
 D84  C13  C  CR16  0  -0.310   -9.5863  -2.8763  14.6717
 D84  C14  C  CR6   0   0.402   -8.7447  -2.5910  15.7524
 D84  F    F  F     0  -0.330   -7.8364  -1.9276  22.0638
 D84  C15  C  CR16  0  -0.426   -8.9749  -1.4498  16.5092
 D84  C16  C  CH2   0  -0.289   -6.5647  -2.9233  16.9120
 D84  C17  C  CH2   0  -0.476   -5.5186  -4.0252  16.7994
 D84  O1   O  O2    0  -0.483  -10.1899   0.4379  17.0695
 D84  C1   C  CR6   0   0.329   -9.9655  -2.1589  19.8786
 D84  N1   N  NR5   0  -0.579   -7.6637  -3.4158  16.0902
 D84  C28  C  CR6   0   0.531  -18.6143  -3.8806  21.7773
 D84  N3   N  NR16  0  -0.657  -19.0510  -2.7667  21.0862
 D84  C27  C  CR16  0   0.020  -18.3030  -2.0189  20.2472
 D84  C29  C  CR16  0  -0.456  -17.2348  -4.2018  21.5225
 D84  C30  C  CR16  0  -0.146  -16.4763  -3.4570  20.6782
 D84  C26  C  CR6   0  -0.064  -16.9970  -2.3200  19.9983
 D84  C23  C  CR6   0   0.081  -16.1731  -1.5100  19.0853
 D84  C22  C  CR16  0  -0.328  -16.7439  -0.9449  17.9246
 D84  C21  C  CR16  0  -0.313  -16.0116  -0.1739  17.0443
 D84  C24  C  CR16  0  -0.384  -14.8267  -1.3051  19.3657
 D84  C25  C  CR56  0   0.365  -14.0994  -0.5317  18.4727
 D84  N    N  NR5   0  -0.546  -12.7835  -0.1408  18.4618
 D84  C7   C  CH2   0  -0.358  -11.7989  -0.5030  19.4529
 D84  C6   C  CR6   0  -0.006  -11.1148  -1.8199  19.1668
 D84  C5   C  CR16  0  -0.264  -11.5755  -2.7161  18.2122
 D84  C4   C  CR16  0  -0.227  -10.9063  -3.9058  17.9603
 D84  C3   C  CR16  0  -0.256   -9.7632  -4.2177  18.6745
 D84  C2   C  CR16  0  -0.346   -9.2880  -3.3465  19.6455
 D84  C    C  CH1   0   0.642   -8.2458  -1.0842  21.0856
 D84  F1   F  F     0  -0.308   -8.1051   0.1582  21.5720
 D84  C20  C  CR56  0   0.131  -14.6617   0.0348  17.3214
 D84  N2   N  N     0  -0.463  -13.7021   0.7296  16.6284
 D84  C8   C  CR5   0   0.405  -12.6099   0.6014  17.3286
 D84  C9   C  CH2   0  -0.312  -11.3219   1.2694  16.9616
 D84  C19  C  CR5   0   0.524   -7.6195  -4.7743  15.9326
 D84  O2   O  O     0  -0.466   -8.4555  -5.4615  15.3817
 D84  C18  C  CH2   0  -0.586   -6.3594  -5.2765  16.6002
 D84  H1   H  HCR6  0   0.275  -11.7422  -0.2662  14.9145
 D84  H2   H  HCR6  0   0.259  -11.2871  -2.2446  13.5583
 D84  H3   H  HCR6  0   0.263   -9.4252  -3.7379  14.0452
 D84  H4   H  HCR6  0   0.265   -8.3518  -1.2070  17.3592
 D84  H5   H  HCH2  0   0.267   -6.2111  -1.9602  16.5448
 D84  H6   H  HCH2  0   0.238   -6.8892  -2.7930  17.9495
 D84  H7   H  HCH2  0   0.262   -4.8790  -4.0659  17.6783
 D84  H8   H  HCH2  0   0.255   -4.8842  -3.8537  15.9291
 D84  H9   H  HCR6  0   0.308  -18.8097  -1.1702  19.8102
 D84  H10  H  HCR6  0   0.276  -16.8218  -5.0693  22.0184
 D84  H11  H  HCR6  0   0.270  -15.4483  -3.7511  20.5044
 D84  H13  H  HCR6  0   0.253  -17.7856  -1.1405  17.7041
 D84  H14  H  HCR6  0   0.260  -16.4699   0.2439  16.1575
 D84  H15  H  HCR6  0   0.271  -14.3698  -1.7130  20.2586
 D84  H16  H  HCH2  0   0.295  -11.0695   0.3015  19.5341
 D84  H17  H  HCH2  0   0.296  -12.3040  -0.5395  20.4211
 D84  H18  H  HCR6  0   0.260  -12.4588  -2.4840  17.6324
 D84  H19  H  HCR6  0   0.257  -11.2774  -4.5789  17.2003
 D84  H20  H  HCR6  0   0.263   -9.2416  -5.1484  18.4952
 D84  H21  H  HCR6  0   0.287   -8.4129  -3.6207  20.2203
 D84  H22  H  HCH1  0   0.196   -7.6073  -1.2227  20.2095
 D84  H23  H  HCH2  0   0.297  -11.1323   2.1016  17.6428
 D84  H24  H  HCH2  0   0.274  -11.4372   1.6917  15.9595
 D84  H25  H  HCH2  0   0.276   -6.6405  -5.7334  17.5544
 D84  H26  H  HCH2  0   0.281   -5.8830  -6.0499  15.9991
 D84  H27  H  HNR6  0   0.425  -20.0124  -2.4904  21.2349
 D84  O    O  O2    0  -0.485   -9.5692  -1.2563  20.8383
 D84  O3   O  O     0  -0.510  -19.3739  -4.4970  22.5193

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
 D84  O2   C19  double    1.214  0.020  1.214
 D84  C13  C12  aromatic  1.382  0.020  1.382
 D84  C13  C14  aromatic  1.399  0.020  1.399
 D84  C12  C11  aromatic  1.390  0.020  1.390
 D84  C19  C18  single    1.512  0.020  1.512
 D84  C19  N1   single    1.368  0.020  1.368
 D84  C18  C17  single    1.521  0.020  1.521
 D84  C11  C10  aromatic  1.388  0.020  1.388
 D84  C14  N1   single    1.401  0.020  1.401
 D84  C14  C15  aromatic  1.389  0.020  1.389
 D84  N1   C16  single    1.458  0.020  1.458
 D84  C17  C16  single    1.524  0.020  1.524
 D84  C10  C15  aromatic  1.391  0.020  1.391
 D84  C10  O1   single    1.356  0.020  1.356
 D84  N2   C8   aromatic  1.304  0.020  1.304
 D84  N2   C20  aromatic  1.373  0.020  1.373
 D84  O1   C9   single    1.409  0.020  1.409
 D84  C9   C8   single    1.497  0.020  1.497
 D84  C21  C20  aromatic  1.394  0.020  1.394
 D84  C21  C22  aromatic  1.380  0.020  1.380
 D84  C8   N    aromatic  1.366  0.020  1.366
 D84  C20  C25  aromatic  1.401  0.020  1.401
 D84  C22  C23  aromatic  1.412  0.020  1.412
 D84  N    C25  aromatic  1.373  0.020  1.373
 D84  N    C7   single    1.443  0.020  1.443
 D84  C25  C24  aromatic  1.387  0.020  1.387
 D84  C5   C4   aromatic  1.388  0.020  1.388
 D84  C5   C6   aromatic  1.388  0.020  1.388
 D84  C4   C3   aromatic  1.383  0.020  1.383
 D84  C23  C24  aromatic  1.390  0.020  1.390
 D84  C23  C26  single    1.473  0.020  1.473
 D84  C7   C6   single    1.511  0.020  1.511
 D84  C6   C1   aromatic  1.394  0.020  1.394
 D84  C26  C27  double    1.363  0.020  1.363
 D84  C26  C30  single    1.423  0.020  1.423
 D84  C27  N3   single    1.350  0.020  1.350
 D84  C3   C2   aromatic  1.388  0.020  1.388
 D84  C1   C2   aromatic  1.387  0.020  1.387
 D84  C1   O    single    1.376  0.020  1.376
 D84  C30  C29  double    1.358  0.020  1.358
 D84  N3   C28  single    1.382  0.020  1.382
 D84  O    C    single    1.357  0.020  1.357
 D84  C28  C29  single    1.439  0.020  1.439
 D84  C28  O3   double    1.228  0.020  1.228
 D84  C    F1   single    1.342  0.020  1.342
 D84  C    F    single    1.355  0.020  1.355
 D84  C11  H1   single    0.930  0.020  1.080
 D84  C12  H2   single    0.930  0.020  1.080
 D84  C13  H3   single    0.930  0.020  1.080
 D84  C15  H4   single    0.930  0.020  1.080
 D84  C16  H5   single    0.970  0.020  1.090
 D84  C16  H6   single    0.970  0.020  1.090
 D84  C17  H7   single    0.970  0.020  1.090
 D84  C17  H8   single    0.970  0.020  1.090
 D84  C27  H9   single    0.930  0.020  1.080
 D84  C29  H10  single    0.930  0.020  1.080
 D84  C30  H11  single    0.930  0.020  1.080
 D84  C22  H13  single    0.930  0.020  1.080
 D84  C21  H14  single    0.930  0.020  1.080
 D84  C24  H15  single    0.930  0.020  1.080
 D84  C7   H16  single    0.970  0.020  1.090
 D84  C7   H17  single    0.970  0.020  1.090
 D84  C5   H18  single    0.930  0.020  1.080
 D84  C4   H19  single    0.930  0.020  1.080
 D84  C3   H20  single    0.930  0.020  1.080
 D84  C2   H21  single    0.930  0.020  1.080
 D84  C    H22  single    0.970  0.020  1.090
 D84  C9   H23  single    0.970  0.020  1.090
 D84  C9   H24  single    0.970  0.020  1.090
 D84  C18  H25  single    0.970  0.020  1.090
 D84  C18  H26  single    0.970  0.020  1.090
 D84  N3   H27  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
 D84  O1   C10  C15  114.79  3.000
 D84  O1   C10  C11  124.74  3.000
 D84  C15  C10  C11  120.46  3.000
 D84  H1   C11  C12  119.37  3.000
 D84  H1   C11  C10  122.44  3.000
 D84  C12  C11  C10  118.20  3.000
 D84  H2   C12  C13  119.01  3.000
 D84  H2   C12  C11  118.76  3.000
 D84  C13  C12  C11  122.23  3.000
 D84  H3   C13  C14  121.49  3.000
 D84  H3   C13  C12  119.42  3.000
 D84  C14  C13  C12  119.10  3.000
 D84  N1   C14  C15  118.70  3.000
 D84  C15  C14  C13  119.27  3.000
 D84  N1   C14  C13  122.03  3.000
 D84  H4   C15  C14  121.16  3.000
 D84  H4   C15  C10  118.06  3.000
 D84  C14  C15  C10  120.72  3.000
 D84  H6   C16  H5   108.08  3.000
 D84  H6   C16  N1   110.54  3.000
 D84  H5   C16  N1   110.69  3.000
 D84  H6   C16  C17  111.07  3.000
 D84  H5   C16  C17  113.06  3.000
 D84  N1   C16  C17  103.39  3.000
 D84  H8   C17  H7   107.97  3.000
 D84  H8   C17  C18  110.27  3.000
 D84  H7   C17  C18  113.59  3.000
 D84  H8   C17  C16  110.16  3.000
 D84  H7   C17  C16  111.78  3.000
 D84  C18  C17  C16  103.02  3.000
 D84  C9   O1   C10  119.54  3.000
 D84  O    C1   C2   122.57  3.000
 D84  O    C1   C6   115.74  3.000
 D84  C2   C1   C6   121.68  3.000
 D84  C19  N1   C16  112.08  3.000
 D84  C16  N1   C14  121.24  3.000
 D84  C19  N1   C14  125.56  3.000
 D84  C29  C28  N3   113.23  3.000
 D84  C29  C28  O3   126.01  3.000
 D84  N3   C28  O3   120.76  3.000
 D84  H27  N3   C27  117.83  3.000
 D84  H27  N3   C28  116.56  3.000
 D84  C27  N3   C28  125.61  3.000
 D84  H9   C27  C26  123.28  3.000
 D84  H9   C27  N3   115.25  3.000
 D84  C26  C27  N3   121.46  3.000
 D84  H10  C29  C30  120.80  3.000
 D84  H10  C29  C28  117.65  3.000
 D84  C30  C29  C28  121.55  3.000
 D84  H11  C30  C26  119.17  3.000
 D84  H11  C30  C29  118.75  3.000
 D84  C26  C30  C29  122.07  3.000
 D84  C23  C26  C30  122.06  3.000
 D84  C30  C26  C27  116.08  3.000
 D84  C23  C26  C27  121.86  3.000
 D84  C24  C23  C22  119.89  3.000
 D84  C24  C23  C26  119.86  3.000
 D84  C22  C23  C26  120.25  3.000
 D84  H13  C22  C21  118.78  3.000
 D84  H13  C22  C23  118.96  3.000
 D84  C21  C22  C23  122.24  3.000
 D84  H14  C21  C20  121.02  3.000
 D84  H14  C21  C22  120.90  3.000
 D84  C20  C21  C22  118.07  3.000
 D84  H15  C24  C25  121.30  3.000
 D84  H15  C24  C23  121.29  3.000
 D84  C25  C24  C23  117.39  3.000
 D84  C20  C25  N    105.25  3.000
 D84  N    C25  C24  131.79  3.000
 D84  C20  C25  C24  122.96  3.000
 D84  C8   N    C7   128.28  3.000
 D84  C7   N    C25  125.24  3.000
 D84  C8   N    C25  106.45  3.000
 D84  H17  C7   H16  105.56  3.000
 D84  H17  C7   C6   110.36  3.000
 D84  H16  C7   C6   110.77  3.000
 D84  H17  C7   N    107.55  3.000
 D84  H16  C7   N    108.84  3.000
 D84  C6   C7   N    113.42  3.000
 D84  C5   C6   C7   122.86  3.000
 D84  C7   C6   C1   119.24  3.000
 D84  C5   C6   C1   117.90  3.000
 D84  H18  C5   C4   118.71  3.000
 D84  H18  C5   C6   120.07  3.000
 D84  C4   C5   C6   121.21  3.000
 D84  H19  C4   C3   120.41  3.000
 D84  H19  C4   C5   119.72  3.000
 D84  C3   C4   C5   119.86  3.000
 D84  H20  C3   C2   119.38  3.000
 D84  H20  C3   C4   120.45  3.000
 D84  C2   C3   C4   120.16  3.000
 D84  H21  C2   C3   119.29  3.000
 D84  H21  C2   C1   121.51  3.000
 D84  C3   C2   C1   119.18  3.000
 D84  H22  C    F1   110.29  3.000
 D84  H22  C    O    114.05  3.000
 D84  F1   C    O    106.61  3.000
 D84  H22  C    F    108.86  3.000
 D84  F1   C    F    106.44  3.000
 D84  O    C    F    110.32  3.000
 D84  N2   C20  C25  109.82  3.000
 D84  C25  C20  C21  119.44  3.000
 D84  N2   C20  C21  130.74  3.000
 D84  C8   N2   C20  105.36  3.000
 D84  C9   C8   N2   123.05  3.000
 D84  C9   C8   N    123.74  3.000
 D84  N2   C8   N    113.11  3.000
 D84  H24  C9   H23  107.20  3.000
 D84  H24  C9   C8   107.84  3.000
 D84  H23  C9   C8   109.67  3.000
 D84  H24  C9   O1   112.51  3.000
 D84  H23  C9   O1   105.22  3.000
 D84  C8   C9   O1   114.16  3.000
 D84  C18  C19  O2   125.88  3.000
 D84  C18  C19  N1   107.81  3.000
 D84  O2   C19  N1   126.29  3.000
 D84  H26  C18  H25  107.28  3.000
 D84  H26  C18  C19  110.89  3.000
 D84  H25  C18  C19  108.03  3.000
 D84  H26  C18  C17  114.51  3.000
 D84  H25  C18  C17  111.80  3.000
 D84  C19  C18  C17  104.20  3.000
 D84  C    O    C1   119.42  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
 D84  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 D84  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 D84  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 D84  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 D84  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 D84  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 D84  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 D84  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 D84  CONST_09  C20  C21  C22  C23     0.00   0.0  0
 D84  CONST_10  C20  C25  C24  C23     0.00   0.0  0
 D84  CONST_11  N    C25  C24  C23   180.00   0.0  0
 D84  CONST_12  N2   C20  C21  C22   180.00   0.0  0
 D84  CONST_13  C25  C20  C21  C22     0.00   0.0  0
 D84  CONST_14  C25  C24  C23  C22     0.00   0.0  0
 D84  CONST_15  C8   N2   C20  C21   180.00   0.0  0
 D84  CONST_16  N    C25  C20  C21   180.00   0.0  0
 D84  CONST_17  C24  C25  C20  C21     0.00   0.0  0
 D84  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 D84  CONST_19  N2   C20  C25  C24   180.00   0.0  0
 D84  CONST_20  C8   N    C25  C24   180.00   0.0  0
 D84  CONST_21  C8   N2   C20  C25     0.00   0.0  0
 D84  CONST_22  N2   C8   N    C25     0.00   0.0  0
 D84  CONST_23  C20  N2   C8   N       0.00   0.0  0
 D84  CONST_24  N2   C20  C25  N       0.00   0.0  0
 D84  CONST_25  C3   C4   C5   C6      0.00   0.0  0
 D84  CONST_26  C3   C2   C1   C6      0.00   0.0  0
 D84  CONST_27  C2   C3   C4   C5      0.00   0.0  0
 D84  CONST_28  C2   C1   C6   C5      0.00   0.0  0
 D84  CONST_29  C8   N    C25  C20     0.00   0.0  0
 D84  CONST_30  N1   C14  C15  C10   180.00   0.0  0
 D84  CONST_31  N1   C14  C13  C12   180.00   0.0  0
 D84  CONST_32  C21  C22  C23  C26   180.00   0.0  0
 D84  CONST_33  C25  C24  C23  C26   180.00   0.0  0
 D84  CONST_34  C18  C19  N1   C14   180.00   0.0  0
 D84  CONST_35  C18  C19  N1   C16     0.00   0.0  0
 D84  CONST_36  C29  C28  N3   C27     0.00   0.0  0
 D84  CONST_37  O1   C10  C11  C12   180.00   0.0  0
 D84  CONST_38  O1   C10  C15  C14   180.00   0.0  0
 D84  CONST_39  C7   N    C25  C24     0.00   0.0  0
 D84  CONST_40  C9   C8   N    C25   180.00   0.0  0
 D84  CONST_41  N2   C8   N    C7    180.00   0.0  0
 D84  CONST_42  C20  C25  N    C7    180.00   0.0  0
 D84  CONST_43  C4   C5   C6   C7    180.00   0.0  0
 D84  CONST_44  C2   C1   C6   C7    180.00   0.0  0
 D84  CONST_45  O    C1   C6   C5    180.00   0.0  0
 D84  CONST_46  O    C1   C2   C3    180.00   0.0  0
 D84  CONST_47  C9   C8   N2   C20   180.00   0.0  0
 D84  CONST_48  O2   C19  N1   C14     0.00   0.0  0
 D84  CONST_49  O2   C19  N1   C16   180.00   0.0  0
 D84  CONST_50  C27  N3   C28  O3    180.00   0.0  0
 D84  CONST_51  H2   C12  C11  C10   180.00   0.0  0
 D84  CONST_52  H3   C13  C12  C11   180.00   0.0  0
 D84  CONST_53  H4   C15  C10  C11   180.00   0.0  0
 D84  CONST_54  H1   C11  C12  C13   180.00   0.0  0
 D84  CONST_55  H18  C5   C6   C1    180.00   0.0  0
 D84  CONST_56  H20  C3   C2   C1    180.00   0.0  0
 D84  CONST_57  H13  C22  C23  C26     0.00   0.0  0
 D84  CONST_58  H15  C24  C23  C26     0.00   0.0  0
 D84  CONST_59  H14  C21  C22  C23   180.00   0.0  0
 D84  CONST_60  H19  C4   C5   C6    180.00   0.0  0
 D84  CONST_61  H21  C2   C1   C6    180.00   0.0  0
 D84  CONST_62  H27  N3   C28  C29   180.00   0.0  0
 D84  Var_01    C19  N1   C14  C13   -32.69  30.0  2
 D84  Var_02    C17  C16  N1   C14  -169.42  30.0  1
 D84  Var_03    C19  C18  C17  C16    27.85  30.0  1
 D84  Var_04    N1   C19  C18  C17   -15.54  30.0  1
 D84  Var_05    C18  C17  C16  N1    -30.01  30.0  1
 D84  Var_06    C22  C23  C26  C27   -36.27  30.0  3
 D84  Var_07    N    C7   C6   C1    167.01  30.0  3
 D84  Var_08    C6   C7   N    C25    86.78  30.0  2
 D84  Var_09    C8   C9   O1   C10    67.05  30.0  3
 D84  Var_10    N2   C8   C9   O1   -135.90  30.0  2
 D84  Var_11    F1   C    O    C1    154.01  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
 D84  plan-1  C10  0.020
 D84  plan-1  C11  0.020
 D84  plan-1  C12  0.020
 D84  plan-1  C13  0.020
 D84  plan-1  C14  0.020
 D84  plan-1  C15  0.020
 D84  plan-1  O1   0.020
 D84  plan-1  N1   0.020
 D84  plan-1  H1   0.020
 D84  plan-1  H2   0.020
 D84  plan-1  H3   0.020
 D84  plan-1  H4   0.020
 D84  plan-2  C28  0.020
 D84  plan-2  N3   0.020
 D84  plan-2  C27  0.020
 D84  plan-2  C29  0.020
 D84  plan-2  C30  0.020
 D84  plan-2  C26  0.020
 D84  plan-2  C23  0.020
 D84  plan-2  H9   0.020
 D84  plan-2  H10  0.020
 D84  plan-2  H11  0.020
 D84  plan-2  H27  0.020
 D84  plan-2  O3   0.020
 D84  plan-3  C1   0.020
 D84  plan-3  C7   0.020
 D84  plan-3  C6   0.020
 D84  plan-3  C5   0.020
 D84  plan-3  C4   0.020
 D84  plan-3  C3   0.020
 D84  plan-3  C2   0.020
 D84  plan-3  H18  0.020
 D84  plan-3  H19  0.020
 D84  plan-3  H20  0.020
 D84  plan-3  H21  0.020
 D84  plan-3  O    0.020
 D84  plan-4  C26  0.020
 D84  plan-4  C23  0.020
 D84  plan-4  C22  0.020
 D84  plan-4  C21  0.020
 D84  plan-4  C24  0.020
 D84  plan-4  C25  0.020
 D84  plan-4  N    0.020
 D84  plan-4  C7   0.020
 D84  plan-4  C20  0.020
 D84  plan-4  N2   0.020
 D84  plan-4  C8   0.020
 D84  plan-4  C9   0.020
 D84  plan-4  H13  0.020
 D84  plan-4  H14  0.020
 D84  plan-4  H15  0.020
 D84  plan-5  C14  0.020
 D84  plan-5  C16  0.020
 D84  plan-5  N1   0.020
 D84  plan-5  C19  0.020
 D84  plan-5  O2   0.020
 D84  plan-5  C18  0.020

