# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:55:43 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1[C@@H](CCCN1[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
#
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
 0B0  0B0  "(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one"
  ligand  55  29  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0B0
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
 0B0  N1   N  NT    0  -0.476  21.8848   6.8986   0.7582
 0B0  N3   N  N     0  -0.451  18.4363   4.6720   0.1025
 0B0  C4   C  CR15  0  -0.014  18.2041   6.1323   3.2812
 0B0  C5   C  CR15  0  -0.449  19.4369   6.6004   2.9416
 0B0  C6   C  CR56  0  -0.086  19.7105   6.1256   1.6146
 0B0  C7   C  CH2   0  -0.326  23.0788   6.5842  -0.0124
 0B0  C8   C  CH2   0  -0.440  24.1121   5.9200   0.8927
 0B0  C10  C  CH1   0  -0.098  23.1310   7.1717   2.8412
 0B0  C13  C  CH2   0  -0.438  22.7973  10.1560   5.8288
 0B0  C15  C  CR6   0   0.386  23.0538   7.3935   8.3408
 0B0  C17  C  CR16  0  -0.241  22.6340   5.9851  10.2703
 0B0  C20  C  CR16  0  -0.345  24.2634   6.7141   8.1489
 0B0  C21  C  C     0   0.562  22.8762   7.7310   5.2014
 0B0  C22  C  CH2   0  -0.329  22.1573   7.8102   1.8455
 0B0  C1   C  CR6   0   0.502  20.7512   6.1668   0.6490
 0B0  C11  C  CH2   0  -0.342  24.0787   9.3025   3.8177
 0B0  C12  C  CH2   0  -0.444  23.2607  10.4516   4.3939
 0B0  C14  C  CH1   0  -0.238  23.2294   8.7563   6.2835
 0B0  C16  C  CR16  0  -0.355  22.2442   7.0031   9.4188
 0B0  C18  C  CR16  0  -0.296  23.8400   5.3189  10.0804
 0B0  C19  C  CR16  0  -0.244  24.6436   5.6975   9.0144
 0B0  C2   C  CR16  0   0.037  19.4912   4.7601  -0.6793
 0B0  C3   C  CR56  0   0.467  18.5920   5.3572   1.2373
 0B0  C9   C  CH2   0  -0.440  24.4188   6.7752   2.1203
 0B0  N2   N  N     0  -0.491  20.6060   5.4476  -0.4701
 0B0  N4   N  NR15  0  -0.657  17.6956   5.3915   2.2484
 0B0  N5   N  NT    0  -0.468  23.3701   8.0399   3.9822
 0B0  N6   N  NH1   0  -0.686  22.6526   8.4521   7.5570
 0B0  O1   O  O     0  -0.482  22.2027   6.7405   5.4396
 0B0  H1   H  HCR5  0   0.285  17.6453   6.2659   4.1926
 0B0  H2   H  HCR5  0   0.261  20.0555   7.1921   3.5934
 0B0  H3   H  HCH2  0   0.237  23.4785   7.5156  -0.4262
 0B0  H4   H  HCH2  0   0.274  22.8150   5.9410  -0.8455
 0B0  H5   H  HCH2  0   0.230  23.7346   4.9414   1.2031
 0B0  H6   H  HCH2  0   0.244  25.0285   5.7421   0.3265
 0B0  H7   H  HCH1  0   0.266  22.6607   6.2673   3.2298
 0B0  H8   H  HCH2  0   0.258  23.2003  10.8832   6.5337
 0B0  H9   H  HCH2  0   0.244  21.7089  10.2240   5.8955
 0B0  H10  H  HCR6  0   0.247  21.9842   5.7080  11.0914
 0B0  H11  H  HCR6  0   0.256  24.9194   6.9670   7.3265
 0B0  H12  H  HCH2  0   0.260  22.6033   8.7129   1.4124
 0B0  H13  H  HCH2  0   0.274  21.2403   8.1299   2.3293
 0B0  H14  H  HCH2  0   0.258  25.0654   9.2518   4.2882
 0B0  H15  H  HCH2  0   0.275  24.2566   9.4762   2.7586
 0B0  H16  H  HCH2  0   0.247  23.8628  11.3601   4.3604
 0B0  H17  H  HCH2  0   0.245  22.3995  10.6207   3.7459
 0B0  H18  H  HCH1  0   0.278  24.3201   8.7719   6.3861
 0B0  H19  H  HCR6  0   0.250  21.3008   7.5114   9.5855
 0B0  H20  H  HCR6  0   0.241  24.1436   4.5225  10.7464
 0B0  H21  H  HCR6  0   0.247  25.5850   5.1907   8.8408
 0B0  H22  H  HCR6  0   0.240  19.4491   4.2092  -1.6138
 0B0  H23  H  HCH2  0   0.249  25.0752   6.2363   2.8065
 0B0  H24  H  HCH2  0   0.228  24.9605   7.6700   1.7979
 0B0  H25  H  HNR5  0   0.410  16.8083   4.9142   2.2485
 0B0  H26  H  HNH1  0   0.376  21.6733   8.6810   7.6363

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
 0B0  C2   N2   aromatic  1.326  0.020  1.326
 0B0  C2   N3   aromatic  1.316  0.020  1.316
 0B0  N2   C1   aromatic  1.338  0.020  1.338
 0B0  N3   C3   aromatic  1.335  0.020  1.335
 0B0  C7   C8   single    1.526  0.020  1.526
 0B0  C7   N1   single    1.456  0.020  1.456
 0B0  C1   N1   single    1.354  0.020  1.354
 0B0  C1   C6   aromatic  1.420  0.020  1.420
 0B0  C8   C9   single    1.527  0.020  1.527
 0B0  N1   C22  single    1.445  0.020  1.445
 0B0  C3   C6   aromatic  1.408  0.020  1.408
 0B0  C3   N4   aromatic  1.352  0.020  1.352
 0B0  C6   C5   aromatic  1.436  0.020  1.436
 0B0  C9   C10  single    1.528  0.020  1.528
 0B0  C22  C10  single    1.532  0.020  1.532
 0B0  N4   C4   aromatic  1.369  0.020  1.369
 0B0  C10  N5   single    1.454  0.020  1.454
 0B0  C5   C4   aromatic  1.362  0.020  1.362
 0B0  C11  N5   single    1.457  0.020  1.457
 0B0  C11  C12  single    1.524  0.020  1.524
 0B0  N5   C21  single    1.351  0.020  1.351
 0B0  C12  C13  single    1.537  0.020  1.537
 0B0  C21  O1   double    1.221  0.020  1.221
 0B0  C21  C14  single    1.532  0.020  1.532
 0B0  C13  C14  single    1.534  0.020  1.534
 0B0  C14  N6   single    1.431  0.020  1.431
 0B0  N6   C15  single    1.377  0.020  1.377
 0B0  C20  C15  aromatic  1.401  0.020  1.401
 0B0  C20  C19  aromatic  1.388  0.020  1.388
 0B0  C15  C16  aromatic  1.404  0.020  1.404
 0B0  C19  C18  aromatic  1.388  0.020  1.388
 0B0  C16  C17  aromatic  1.383  0.020  1.383
 0B0  C18  C17  aromatic  1.391  0.020  1.391
 0B0  C4   H1   single    0.930  0.020  1.080
 0B0  C5   H2   single    0.930  0.020  1.080
 0B0  C7   H3   single    0.970  0.020  1.090
 0B0  C7   H4   single    0.970  0.020  1.090
 0B0  C8   H5   single    0.970  0.020  1.090
 0B0  C8   H6   single    0.970  0.020  1.090
 0B0  C10  H7   single    0.970  0.020  1.090
 0B0  C13  H8   single    0.970  0.020  1.090
 0B0  C13  H9   single    0.970  0.020  1.090
 0B0  C17  H10  single    0.930  0.020  1.080
 0B0  C20  H11  single    0.930  0.020  1.080
 0B0  C22  H12  single    0.970  0.020  1.090
 0B0  C22  H13  single    0.970  0.020  1.090
 0B0  C11  H14  single    0.970  0.020  1.090
 0B0  C11  H15  single    0.970  0.020  1.090
 0B0  C12  H16  single    0.970  0.020  1.090
 0B0  C12  H17  single    0.970  0.020  1.090
 0B0  C14  H18  single    0.970  0.020  1.090
 0B0  C16  H19  single    0.930  0.020  1.080
 0B0  C18  H20  single    0.930  0.020  1.080
 0B0  C19  H21  single    0.930  0.020  1.080
 0B0  C2   H22  single    0.930  0.020  1.080
 0B0  C9   H23  single    0.970  0.020  1.090
 0B0  C9   H24  single    0.970  0.020  1.090
 0B0  N4   H25  single    0.860  0.020  1.020
 0B0  N6   H26  single    0.890  0.020  1.040

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
 0B0  C1   N1   C22  124.04  3.000
 0B0  C22  N1   C7   112.34  3.000
 0B0  C1   N1   C7   121.83  3.000
 0B0  C3   N3   C2   112.16  3.000
 0B0  H1   C4   N4   120.84  3.000
 0B0  H1   C4   C5   129.64  3.000
 0B0  N4   C4   C5   109.53  3.000
 0B0  H2   C5   C6   129.21  3.000
 0B0  H2   C5   C4   123.96  3.000
 0B0  C6   C5   C4   106.82  3.000
 0B0  C3   C6   C1   114.56  3.000
 0B0  C3   C6   C5   106.06  3.000
 0B0  C1   C6   C5   139.32  3.000
 0B0  H4   C7   H3   107.63  3.000
 0B0  H4   C7   C8   111.23  3.000
 0B0  H3   C7   C8   110.33  3.000
 0B0  H4   C7   N1   109.58  3.000
 0B0  H3   C7   N1   108.41  3.000
 0B0  C8   C7   N1   109.60  3.000
 0B0  H6   C8   H5   106.92  3.000
 0B0  H6   C8   C9   109.85  3.000
 0B0  H5   C8   C9   110.01  3.000
 0B0  H6   C8   C7   109.37  3.000
 0B0  H5   C8   C7   108.91  3.000
 0B0  C9   C8   C7   111.66  3.000
 0B0  H7   C10  N5   106.65  3.000
 0B0  H7   C10  C9   108.44  3.000
 0B0  N5   C10  C9   112.75  3.000
 0B0  H7   C10  C22  107.64  3.000
 0B0  N5   C10  C22  111.46  3.000
 0B0  C9   C10  C22  109.70  3.000
 0B0  H9   C13  H8   106.70  3.000
 0B0  H9   C13  C14  108.62  3.000
 0B0  H8   C13  C14  108.24  3.000
 0B0  H9   C13  C12  110.21  3.000
 0B0  H8   C13  C12  111.35  3.000
 0B0  C14  C13  C12  111.55  3.000
 0B0  N6   C15  C16  118.88  3.000
 0B0  C16  C15  C20  117.94  3.000
 0B0  N6   C15  C20  123.13  3.000
 0B0  H10  C17  C18  120.08  3.000
 0B0  H10  C17  C16  119.07  3.000
 0B0  C18  C17  C16  120.85  3.000
 0B0  H11  C20  C19  118.62  3.000
 0B0  H11  C20  C15  120.96  3.000
 0B0  C19  C20  C15  120.42  3.000
 0B0  O1   C21  N5   124.26  3.000
 0B0  O1   C21  C14  122.15  3.000
 0B0  N5   C21  C14  113.58  3.000
 0B0  H13  C22  H12  106.11  3.000
 0B0  H13  C22  C10  111.73  3.000
 0B0  H12  C22  C10  109.96  3.000
 0B0  H13  C22  N1   111.23  3.000
 0B0  H12  C22  N1   107.40  3.000
 0B0  C10  C22  N1   110.24  3.000
 0B0  N2   C1   C6   118.25  3.000
 0B0  C6   C1   N1   125.06  3.000
 0B0  N2   C1   N1   116.67  3.000
 0B0  H15  C11  H14  106.18  3.000
 0B0  H15  C11  N5   109.14  3.000
 0B0  H14  C11  N5   110.48  3.000
 0B0  H15  C11  C12  109.60  3.000
 0B0  H14  C11  C12  110.88  3.000
 0B0  N5   C11  C12  110.47  3.000
 0B0  H17  C12  H16  106.77  3.000
 0B0  H17  C12  C11  108.42  3.000
 0B0  H16  C12  C11  108.68  3.000
 0B0  H17  C12  C13  110.27  3.000
 0B0  H16  C12  C13  110.82  3.000
 0B0  C11  C12  C13  111.72  3.000
 0B0  H18  C14  N6   108.72  3.000
 0B0  H18  C14  C21  107.77  3.000
 0B0  N6   C14  C21  113.17  3.000
 0B0  H18  C14  C13  107.17  3.000
 0B0  N6   C14  C13  110.14  3.000
 0B0  C21  C14  C13  109.66  3.000
 0B0  H19  C16  C17  119.70  3.000
 0B0  H19  C16  C15  119.31  3.000
 0B0  C17  C16  C15  120.99  3.000
 0B0  H20  C18  C19  120.76  3.000
 0B0  H20  C18  C17  120.79  3.000
 0B0  C19  C18  C17  118.45  3.000
 0B0  H21  C19  C18  119.92  3.000
 0B0  H21  C19  C20  118.73  3.000
 0B0  C18  C19  C20  121.34  3.000
 0B0  H22  C2   N2   115.56  3.000
 0B0  H22  C2   N3   116.51  3.000
 0B0  N2   C2   N3   127.94  3.000
 0B0  N4   C3   C6   108.21  3.000
 0B0  N4   C3   N3   124.87  3.000
 0B0  C6   C3   N3   126.90  3.000
 0B0  H24  C9   H23  106.92  3.000
 0B0  H24  C9   C10  110.11  3.000
 0B0  H23  C9   C10  109.77  3.000
 0B0  H24  C9   C8   108.69  3.000
 0B0  H23  C9   C8   110.46  3.000
 0B0  C10  C9   C8   110.81  3.000
 0B0  C2   N2   C1   120.11  3.000
 0B0  H25  N4   C3   124.90  3.000
 0B0  H25  N4   C4   125.69  3.000
 0B0  C3   N4   C4   109.37  3.000
 0B0  C11  N5   C21  118.54  3.000
 0B0  C21  N5   C10  120.77  3.000
 0B0  C11  N5   C10  120.59  3.000
 0B0  H26  N6   C14  114.40  3.000
 0B0  H26  N6   C15  114.36  3.000
 0B0  C14  N6   C15  123.55  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
 0B0  CONST_01  C1   N2   C2   N3      0.00   0.0  0
 0B0  CONST_02  C1   C6   C3   N3      0.00   0.0  0
 0B0  CONST_03  C5   C6   C3   N3    180.00   0.0  0
 0B0  CONST_04  C4   N4   C3   N3    180.00   0.0  0
 0B0  CONST_05  C6   C3   N4   C4      0.00   0.0  0
 0B0  CONST_06  C1   C6   C5   C4    180.00   0.0  0
 0B0  CONST_07  C3   C6   C5   C4      0.00   0.0  0
 0B0  CONST_08  N2   C1   C6   C5    180.00   0.0  0
 0B0  CONST_09  N4   C3   C6   C5      0.00   0.0  0
 0B0  CONST_10  C3   N4   C4   C5      0.00   0.0  0
 0B0  CONST_11  C2   N2   C1   C6      0.00   0.0  0
 0B0  CONST_12  C2   N3   C3   C6      0.00   0.0  0
 0B0  CONST_13  N4   C4   C5   C6      0.00   0.0  0
 0B0  CONST_14  C18  C19  C20  C15     0.00   0.0  0
 0B0  CONST_15  C18  C17  C16  C15     0.00   0.0  0
 0B0  CONST_16  C20  C15  C16  C17     0.00   0.0  0
 0B0  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 0B0  CONST_18  N4   C3   C6   C1    180.00   0.0  0
 0B0  CONST_19  C19  C20  C15  C16     0.00   0.0  0
 0B0  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 0B0  CONST_21  N4   C3   N3   C2    180.00   0.0  0
 0B0  CONST_22  N2   C2   N3   C3      0.00   0.0  0
 0B0  CONST_23  N2   C1   C6   C3      0.00   0.0  0
 0B0  CONST_24  C2   N2   C1   N1    180.00   0.0  0
 0B0  CONST_25  C3   C6   C1   N1    180.00   0.0  0
 0B0  CONST_26  C5   C6   C1   N1      0.00   0.0  0
 0B0  CONST_27  C14  C21  N5   C10   180.00   0.0  0
 0B0  CONST_28  C14  C21  N5   C11     0.00   0.0  0
 0B0  CONST_29  N6   C15  C16  C17   180.00   0.0  0
 0B0  CONST_30  N6   C15  C20  C19   180.00   0.0  0
 0B0  CONST_32  C16  C15  N6   C14   180.00   0.0  0
 0B0  CONST_33  O1   C21  N5   C10     0.00   0.0  0
 0B0  CONST_34  O1   C21  N5   C11   180.00   0.0  0
 0B0  CONST_35  H25  N4   C3   N3      0.00   0.0  0
 0B0  CONST_36  H25  N4   C4   C5    180.00   0.0  0
 0B0  CONST_37  H25  N4   C3   C6    180.00   0.0  0
 0B0  CONST_38  H1   C4   C5   C6    180.00   0.0  0
 0B0  CONST_39  H21  C19  C20  C15   180.00   0.0  0
 0B0  CONST_40  H10  C17  C16  C15   180.00   0.0  0
 0B0  CONST_41  H21  C19  C18  C17   180.00   0.0  0
 0B0  CONST_42  H19  C16  C15  C20   180.00   0.0  0
 0B0  CONST_43  H20  C18  C19  C20   180.00   0.0  0
 0B0  CONST_44  H22  C2   N2   C1    180.00   0.0  0
 0B0  CONST_45  H2   C5   C6   C1      0.00   0.0  0
 0B0  CONST_46  H11  C20  C15  C16   180.00   0.0  0
 0B0  CONST_47  H20  C18  C17  C16   180.00   0.0  0
 0B0  CONST_48  H11  C20  C19  C18   180.00   0.0  0
 0B0  CONST_49  H19  C16  C17  C18   180.00   0.0  0
 0B0  CONST_50  H10  C17  C18  C19   180.00   0.0  0
 0B0  CONST_51  H22  C2   N3   C3    180.00   0.0  0
 0B0  CONST_52  H2   C5   C6   C3    180.00   0.0  0
 0B0  CONST_53  H1   C4   N4   C3    180.00   0.0  0
 0B0  CONST_54  H2   C5   C4   N4    180.00   0.0  0
 0B0  Var_01    C9   C8   C7   N1    -54.72  30.0  1
 0B0  Var_02    C7   N1   C1   C6    159.61  30.0  2
 0B0  Var_03    C22  N1   C1   C6     -3.97  30.0  2
 0B0  Var_04    C10  C9   C8   C7     52.00  30.0  1
 0B0  Var_05    N2   C1   N1   C7    -21.44  30.0  1
 0B0  Var_06    C10  C22  N1   C7    -62.64  30.0  1
 0B0  Var_07    C1   N1   C7   C8   -104.67  30.0  1
 0B0  Var_08    C22  N1   C7   C8     60.66  30.0  1
 0B0  Var_09    C1   N1   C22  C10   102.31  30.0  1
 0B0  Var_10    C12  C11  N5   C10   126.62  30.0  1
 0B0  Var_11    N5   C11  C12  C13    50.97  30.0  1
 0B0  Var_12    C12  C11  N5   C21   -49.72  30.0  1
 0B0  Var_13    N2   C1   N1   C22   174.99  30.0  1
 0B0  Var_14    C14  C13  C12  C11    -2.42  30.0  1
 0B0  Var_15    H5   C8   C7   N1     66.96  30.0  1
 0B0  Var_16    H6   C8   C7   N1   -176.52  30.0  1
 0B0  Var_17    H23  C9   C8   C7    173.87  30.0  1
 0B0  Var_18    H24  C9   C8   C7    -69.12  30.0  1
 0B0  Var_19    H12  C22  N1   C7     57.15  30.0  1
 0B0  Var_20    H13  C22  N1   C7    172.85  30.0  1
 0B0  Var_21    H5   C8   C9   C10   -69.05  30.0  1
 0B0  Var_22    H6   C8   C9   C10   173.51  30.0  1
 0B0  Var_23    H14  C11  N5   C10  -110.33  30.0  1
 0B0  Var_24    H15  C11  N5   C10     6.05  30.0  1
 0B0  Var_25    H14  C11  C12  C13   -71.85  30.0  1
 0B0  Var_26    H15  C11  C12  C13   171.25  30.0  1
 0B0  Var_27    H14  C11  N5   C21    73.33  30.0  1
 0B0  Var_28    H15  C11  N5   C21  -170.29  30.0  1
 0B0  Var_29    H3   C7   N1   C22   -59.82  30.0  1
 0B0  Var_30    H4   C7   N1   C22  -177.02  30.0  1
 0B0  Var_31    H3   C7   N1   C1    134.86  30.0  1
 0B0  Var_32    H4   C7   N1   C1     17.65  30.0  1
 0B0  Var_33    H12  C22  N1   C1   -137.90  30.0  1
 0B0  Var_34    H13  C22  N1   C1    -22.21  30.0  1
 0B0  Var_35    H8   C13  C12  C11   118.62  30.0  1
 0B0  Var_36    H9   C13  C12  C11  -123.17  30.0  1
 0B0  Var_37    H16  C12  C13  C14  -123.78  30.0  1
 0B0  Var_38    H17  C12  C13  C14   118.23  30.0  1
 0B0  Var_39    H3   C7   C8   C9     64.58  30.0  1
 0B0  Var_40    H4   C7   C8   C9   -176.06  30.0  1
 0B0  Var_41    H16  C12  C11  N5    173.55  30.0  1
 0B0  Var_42    H17  C12  C11  N5    -70.75  30.0  1

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
 0B0  chir_01  C10  C9  C22  N5   positiv
 0B0  chir_02  C14  N6  C13  C21  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
 0B0  plan-1  C15  0.020
 0B0  plan-1  C17  0.020
 0B0  plan-1  C20  0.020
 0B0  plan-1  C16  0.020
 0B0  plan-1  C18  0.020
 0B0  plan-1  C19  0.020
 0B0  plan-1  N6   0.020
 0B0  plan-1  H10  0.020
 0B0  plan-1  H11  0.020
 0B0  plan-1  H19  0.020
 0B0  plan-1  H20  0.020
 0B0  plan-1  H21  0.020
 0B0  plan-2  C15  0.020
 0B0  plan-2  C14  0.020
 0B0  plan-2  N6   0.020
 0B0  plan-2  H26  0.020
 0B0  plan-3  N1   0.020
 0B0  plan-3  N3   0.020
 0B0  plan-3  C4   0.020
 0B0  plan-3  C5   0.020
 0B0  plan-3  C6   0.020
 0B0  plan-3  C1   0.020
 0B0  plan-3  C2   0.020
 0B0  plan-3  C3   0.020
 0B0  plan-3  N2   0.020
 0B0  plan-3  N4   0.020
 0B0  plan-3  H1   0.020
 0B0  plan-3  H2   0.020
 0B0  plan-3  H22  0.020
 0B0  plan-3  H25  0.020
 0B0  plan-4  C10  0.020
 0B0  plan-4  C21  0.020
 0B0  plan-4  C11  0.020
 0B0  plan-4  C14  0.020
 0B0  plan-4  N5   0.020
 0B0  plan-4  O1   0.020

