# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 22:58:59 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)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
 SJV  SJV  'methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate'  ligand  64  36  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SJV
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
 SJV  C4   C  CR16  0  -0.299  17.8358  -39.9139  20.6961
 SJV  C5   C  CR66  0   0.034  17.1886  -41.1462  20.9409
 SJV  C6   C  CR66  0   0.072  16.1847  -41.5792  20.0342
 SJV  C11  C  CR16  0  -0.158  14.3101  -42.9142  15.0548
 SJV  C7   C  CR6   0   0.293  15.8588  -40.7367  18.9453
 SJV  C9   C  CR6   0   0.478  15.0761  -41.8388  17.0178
 SJV  C10  C  CR6   0  -0.095  13.9872  -42.2130  16.2121
 SJV  C12  C  CR16  0  -0.338  15.6272  -43.2299  14.7598
 SJV  C13  C  CR16  0  -0.052  16.6026  -42.8129  15.6446
 SJV  C3   C  CR16  0  -0.310  17.4855  -39.1425  19.6235
 SJV  C2   C  CR6   0   0.030  16.4772  -39.5362  18.7169
 SJV  O8   O  O2    0  -0.518  14.8197  -41.1225  18.1297
 SJV  N14  N  N     0  -0.431  16.3272  -42.1254  16.7478
 SJV  C15  C  CR6   0   0.307  12.5682  -41.9017  16.4946
 SJV  C16  C  CR16  0  -0.407  12.0430  -41.7103  17.7698
 SJV  C17  C  CR16  0  -0.024  10.6803  -41.4562  17.8356
 SJV  N18  N  N     0  -0.461   9.8902  -41.4052  16.7815
 SJV  C19  C  CR6   0   0.591  10.4846  -41.6309  15.5983
 SJV  N20  N  N     0  -0.492  11.7848  -41.8584  15.4214
 SJV  N21  N  NH1   0  -0.671   9.6851  -41.6331  14.5173
 SJV  C22  C  CH1   0  -0.061  10.1203  -41.8691  13.1596
 SJV  C24  C  CH2   0  -0.457   8.9624  -42.4200  12.3342
 SJV  C25  C  CH2   0  -0.447   9.3888  -42.6149  10.8829
 SJV  C26  C  CH2   0  -0.312   9.9743  -41.3243  10.3174
 SJV  N27  N  NH1   0  -0.579  11.0590  -40.7744  11.1163
 SJV  C28  C  CH2   0  -0.308  10.6797  -40.5978  12.5060
 SJV  C29  C  CR16  0  -0.322  15.5548  -42.8292  20.2333
 SJV  C30  C  CR16  0  -0.259  15.9097  -43.6100  21.2976
 SJV  C31  C  CR16  0  -0.294  16.8773  -43.1804  22.2225
 SJV  C32  C  CR6   0   0.310  17.5075  -41.9743  22.0555
 SJV  N33  N  NH1   0  -0.769  18.4527  -41.5116  22.9836
 SJV  C34  C  C     0   0.732  19.4880  -42.2503  23.4606
 SJV  O35  O  O     0  -0.496  19.7366  -43.3938  23.1553
 SJV  O36  O  O2    0  -0.476  20.2032  -41.5264  24.3196
 SJV  C37  C  CH3   0  -0.416  21.3363  -42.1590  24.9090
 SJV  H1   H  HCR6  0   0.247  18.6242  -39.5673  21.3505
 SJV  H3   H  HCR6  0   0.273  15.8870  -43.7838  13.8693
 SJV  H4   H  HCR6  0   0.275  17.6482  -43.0334  15.4650
 SJV  H5   H  HCR6  0   0.261  17.9940  -38.2014  19.4551
 SJV  H9   H  HCR6  0   0.265  12.6291  -41.7638  18.6710
 SJV  H10  H  HCR6  0   0.270  10.2102  -41.2886  18.7991
 SJV  H11  H  HNH1  0   0.388   8.7151  -41.4171  14.6826
 SJV  H23  H  HCH1  0   0.238  10.9181  -42.6186  13.1850
 SJV  H12  H  HCH2  0   0.221   8.1222  -41.7154  12.3713
 SJV  H13  H  HCH2  0   0.244   8.6106  -43.3600  12.7658
 SJV  H14  H  HCH2  0   0.232   8.5366  -42.9385  10.2801
 SJV  H15  H  HCH2  0   0.218  10.1382  -43.4114  10.8212
 SJV  H16  H  HCH2  0   0.236  10.3363  -41.4817   9.2994
 SJV  H17  H  HCH2  0   0.214   9.1833  -40.5681  10.2554
 SJV  H18  H  HNH1  0   0.339  11.8586  -41.3957  11.0643
 SJV  H20  H  HCH2  0   0.240  11.5460  -40.2464  13.0702
 SJV  H21  H  HCH2  0   0.212   9.9179  -39.8112  12.5639
 SJV  H22  H  HCR6  0   0.249  14.7905  -43.1772  19.5520
 SJV  H24  H  HCR6  0   0.265  15.4290  -44.5673  21.4492
 SJV  H25  H  HCR6  0   0.270  17.1044  -43.8033  23.0759
 SJV  H26  H  HNH1  0   0.413  18.3958  -40.5474  23.2748
 SJV  H27  H  HCH3  0   0.251  21.7643  -41.4263  25.5870
 SJV  H28  H  HCH3  0   0.238  21.0523  -43.0471  25.4729
 SJV  H29  H  HCH3  0   0.238  22.0792  -42.4306  24.1592
 SJV  C1   C  CH3   0  -0.729  16.1222  -38.6769  17.5423
 SJV  H2   H  HCR6  0   0.280  13.5128  -43.2151  14.3894
 SJV  H6   H  HCH3  0   0.252  15.0443  -38.5616  17.4301
 SJV  H7   H  HCH3  0   0.254  16.5568  -37.6839  17.6442
 SJV  H8   H  HCH3  0   0.253  16.5008  -39.1072  16.6129

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
 SJV  C26  C25  single    1.526  0.020  1.526
 SJV  C26  N27  single    1.455  0.020  1.455
 SJV  C25  C24  single    1.525  0.020  1.525
 SJV  N27  C28  single    1.451  0.020  1.451
 SJV  C24  C22  single    1.525  0.020  1.525
 SJV  C28  C22  single    1.535  0.020  1.535
 SJV  C22  N21  single    1.445  0.020  1.445
 SJV  C12  C11  aromatic  1.386  0.020  1.386
 SJV  C12  C13  aromatic  1.381  0.020  1.381
 SJV  N21  C19  single    1.344  0.020  1.344
 SJV  C11  C10  aromatic  1.391  0.020  1.391
 SJV  C13  N14  aromatic  1.329  0.020  1.329
 SJV  N20  C19  aromatic  1.332  0.020  1.332
 SJV  N20  C15  aromatic  1.329  0.020  1.329
 SJV  C19  N18  aromatic  1.343  0.020  1.343
 SJV  C10  C15  single    1.480  0.020  1.480
 SJV  C10  C9   aromatic  1.405  0.020  1.405
 SJV  N14  C9   aromatic  1.312  0.020  1.312
 SJV  C15  C16  aromatic  1.392  0.020  1.392
 SJV  C9   O8   single    1.347  0.020  1.347
 SJV  N18  C17  aromatic  1.318  0.020  1.318
 SJV  C1   C2   single    1.498  0.020  1.498
 SJV  C16  C17  aromatic  1.388  0.020  1.388
 SJV  O8   C7   single    1.376  0.020  1.376
 SJV  C2   C7   aromatic  1.370  0.020  1.370
 SJV  C2   C3   aromatic  1.412  0.020  1.412
 SJV  C7   C6   aromatic  1.415  0.020  1.415
 SJV  C3   C4   aromatic  1.367  0.020  1.367
 SJV  C6   C29  aromatic  1.414  0.020  1.414
 SJV  C6   C5   aromatic  1.420  0.020  1.420
 SJV  C29  C30  aromatic  1.367  0.020  1.367
 SJV  C4   C5   aromatic  1.413  0.020  1.413
 SJV  C5   C32  aromatic  1.425  0.020  1.425
 SJV  C30  C31  aromatic  1.406  0.020  1.406
 SJV  C32  C31  aromatic  1.371  0.020  1.371
 SJV  C32  N33  single    1.403  0.020  1.403
 SJV  N33  C34  single    1.358  0.020  1.358
 SJV  O35  C34  double    1.209  0.020  1.209
 SJV  C34  O36  single    1.332  0.020  1.332
 SJV  O36  C37  single    1.425  0.020  1.425
 SJV  C4   H1   single    0.930  0.020  1.080
 SJV  C11  H2   single    0.930  0.020  1.080
 SJV  C12  H3   single    0.930  0.020  1.080
 SJV  C13  H4   single    0.930  0.020  1.080
 SJV  C3   H5   single    0.930  0.020  1.080
 SJV  C1   H6   single    0.970  0.020  1.090
 SJV  C1   H7   single    0.970  0.020  1.090
 SJV  C1   H8   single    0.970  0.020  1.090
 SJV  C16  H9   single    0.930  0.020  1.080
 SJV  C17  H10  single    0.930  0.020  1.080
 SJV  N21  H11  single    0.860  0.020  1.020
 SJV  C22  H23  single    0.970  0.020  1.090
 SJV  C24  H12  single    0.970  0.020  1.090
 SJV  C24  H13  single    0.970  0.020  1.090
 SJV  C25  H14  single    0.970  0.020  1.090
 SJV  C25  H15  single    0.970  0.020  1.090
 SJV  C26  H16  single    0.970  0.020  1.090
 SJV  C26  H17  single    0.970  0.020  1.090
 SJV  N27  H18  single    0.890  0.020  1.040
 SJV  C28  H20  single    0.970  0.020  1.090
 SJV  C28  H21  single    0.970  0.020  1.090
 SJV  C29  H22  single    0.930  0.020  1.080
 SJV  C30  H24  single    0.930  0.020  1.080
 SJV  C31  H25  single    0.930  0.020  1.080
 SJV  N33  H26  single    0.860  0.020  1.020
 SJV  C37  H27  single    0.970  0.020  1.090
 SJV  C37  H28  single    0.970  0.020  1.090
 SJV  C37  H29  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
 SJV  H1   C4   C3   118.73  3.000
 SJV  H1   C4   C5   120.56  3.000
 SJV  C3   C4   C5   120.71  3.000
 SJV  C32  C5   C6   118.71  3.000
 SJV  C32  C5   C4   122.67  3.000
 SJV  C6   C5   C4   118.61  3.000
 SJV  C29  C6   C7   122.16  3.000
 SJV  C29  C6   C5   119.64  3.000
 SJV  C7   C6   C5   118.20  3.000
 SJV  H2   C11  C12  120.42  3.000
 SJV  H2   C11  C10  118.75  3.000
 SJV  C12  C11  C10  120.82  3.000
 SJV  O8   C7   C2   119.20  3.000
 SJV  C2   C7   C6   123.12  3.000
 SJV  O8   C7   C6   117.59  3.000
 SJV  N14  C9   O8   117.88  3.000
 SJV  O8   C9   C10  117.86  3.000
 SJV  N14  C9   C10  124.25  3.000
 SJV  C15  C10  C9   125.27  3.000
 SJV  C9   C10  C11  115.55  3.000
 SJV  C15  C10  C11  119.17  3.000
 SJV  H3   C12  C13  120.86  3.000
 SJV  H3   C12  C11  121.37  3.000
 SJV  C13  C12  C11  117.77  3.000
 SJV  H4   C13  N14  116.29  3.000
 SJV  H4   C13  C12  120.91  3.000
 SJV  N14  C13  C12  122.79  3.000
 SJV  H5   C3   C2   118.54  3.000
 SJV  H5   C3   C4   119.49  3.000
 SJV  C2   C3   C4   121.97  3.000
 SJV  C1   C2   C3   120.85  3.000
 SJV  C3   C2   C7   117.37  3.000
 SJV  C1   C2   C7   121.78  3.000
 SJV  C9   O8   C7   119.64  3.000
 SJV  C13  N14  C9   118.80  3.000
 SJV  N20  C15  C16  120.84  3.000
 SJV  C16  C15  C10  124.43  3.000
 SJV  N20  C15  C10  114.69  3.000
 SJV  H9   C16  C17  120.27  3.000
 SJV  H9   C16  C15  123.68  3.000
 SJV  C17  C16  C15  116.04  3.000
 SJV  H10  C17  N18  116.38  3.000
 SJV  H10  C17  C16  119.72  3.000
 SJV  N18  C17  C16  123.90  3.000
 SJV  C19  N18  C17  115.63  3.000
 SJV  N21  C19  N20  118.26  3.000
 SJV  N20  C19  N18  125.29  3.000
 SJV  N21  C19  N18  116.44  3.000
 SJV  C19  N20  C15  118.27  3.000
 SJV  H11  N21  C22  118.63  3.000
 SJV  H11  N21  C19  116.12  3.000
 SJV  C22  N21  C19  125.21  3.000
 SJV  H23  C22  C28  108.13  3.000
 SJV  H23  C22  C24  108.57  3.000
 SJV  C28  C22  C24  110.21  3.000
 SJV  H23  C22  N21  108.02  3.000
 SJV  C28  C22  N21  112.00  3.000
 SJV  C24  C22  N21  109.81  3.000
 SJV  H13  C24  H12  107.01  3.000
 SJV  H13  C24  C25  110.85  3.000
 SJV  H12  C24  C25  109.17  3.000
 SJV  H13  C24  C22  109.97  3.000
 SJV  H12  C24  C22  109.34  3.000
 SJV  C25  C24  C22  110.42  3.000
 SJV  H15  C25  H14  106.68  3.000
 SJV  H15  C25  C26  109.37  3.000
 SJV  H14  C25  C26  110.20  3.000
 SJV  H15  C25  C24  109.75  3.000
 SJV  H14  C25  C24  110.17  3.000
 SJV  C26  C25  C24  110.60  3.000
 SJV  H17  C26  H16  106.62  3.000
 SJV  H17  C26  N27  107.96  3.000
 SJV  H16  C26  N27  108.61  3.000
 SJV  H17  C26  C25  109.12  3.000
 SJV  H16  C26  C25  110.54  3.000
 SJV  N27  C26  C25  113.72  3.000
 SJV  H18  N27  C28  109.25  3.000
 SJV  H18  N27  C26  109.16  3.000
 SJV  C28  N27  C26  112.14  3.000
 SJV  H21  C28  H20  107.04  3.000
 SJV  H21  C28  N27  108.63  3.000
 SJV  H20  C28  N27  109.06  3.000
 SJV  H21  C28  C22  108.57  3.000
 SJV  H20  C28  C22  109.61  3.000
 SJV  N27  C28  C22  113.72  3.000
 SJV  H22  C29  C30  119.36  3.000
 SJV  H22  C29  C6   120.71  3.000
 SJV  C30  C29  C6   119.94  3.000
 SJV  H24  C30  C31  118.95  3.000
 SJV  H24  C30  C29  119.95  3.000
 SJV  C31  C30  C29  121.09  3.000
 SJV  H25  C31  C32  120.44  3.000
 SJV  H25  C31  C30  119.21  3.000
 SJV  C32  C31  C30  120.34  3.000
 SJV  N33  C32  C31  121.27  3.000
 SJV  N33  C32  C5   118.46  3.000
 SJV  C31  C32  C5   120.25  3.000
 SJV  H26  N33  C34  117.48  3.000
 SJV  H26  N33  C32  117.91  3.000
 SJV  C34  N33  C32  124.50  3.000
 SJV  O36  C34  O35  124.50  3.000
 SJV  O36  C34  N33  109.89  3.000
 SJV  O35  C34  N33  125.61  3.000
 SJV  C37  O36  C34  116.91  3.000
 SJV  H29  C37  H28  109.30  3.000
 SJV  H29  C37  H27  109.21  3.000
 SJV  H28  C37  H27  109.24  3.000
 SJV  H29  C37  O36  111.59  3.000
 SJV  H28  C37  O36  111.63  3.000
 SJV  H27  C37  O36  105.79  3.000
 SJV  H8   C1   H7   107.50  3.000
 SJV  H8   C1   H6   107.28  3.000
 SJV  H7   C1   H6   107.94  3.000
 SJV  H8   C1   C2   111.05  3.000
 SJV  H7   C1   C2   110.80  3.000
 SJV  H6   C1   C2   112.07  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
 SJV  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 SJV  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 SJV  CONST_03  C29  C6   C5   C4    180.00   0.0  0
 SJV  CONST_04  C31  C32  C5   C4    180.00   0.0  0
 SJV  CONST_05  C2   C7   C6   C5      0.00   0.0  0
 SJV  CONST_06  C30  C29  C6   C5      0.00   0.0  0
 SJV  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 SJV  CONST_08  C30  C31  C32  C5      0.00   0.0  0
 SJV  CONST_09  C3   C2   C7   C6      0.00   0.0  0
 SJV  CONST_10  C31  C30  C29  C6      0.00   0.0  0
 SJV  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 SJV  CONST_12  C31  C32  C5   C6      0.00   0.0  0
 SJV  CONST_13  N14  C13  C12  C11     0.00   0.0  0
 SJV  CONST_16  N14  C9   C10  C11     0.00   0.0  0
 SJV  CONST_17  C30  C29  C6   C7    180.00   0.0  0
 SJV  CONST_18  C32  C5   C6   C7    180.00   0.0  0
 SJV  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 SJV  CONST_22  C12  C13  N14  C9      0.00   0.0  0
 SJV  CONST_23  C13  C12  C11  C10     0.00   0.0  0
 SJV  CONST_24  C19  N20  C15  C10   180.00   0.0  0
 SJV  CONST_25  C17  C16  C15  C10   180.00   0.0  0
 SJV  CONST_26  C13  N14  C9   C10     0.00   0.0  0
 SJV  CONST_27  C15  C10  C11  C12   180.00   0.0  0
 SJV  CONST_28  C32  C5   C4   C3    180.00   0.0  0
 SJV  CONST_29  C29  C6   C7   C2    180.00   0.0  0
 SJV  CONST_30  C15  C10  C9   N14   180.00   0.0  0
 SJV  CONST_31  N18  C19  N20  C15     0.00   0.0  0
 SJV  CONST_32  N18  C17  C16  C15     0.00   0.0  0
 SJV  CONST_33  C19  N20  C15  C16     0.00   0.0  0
 SJV  CONST_34  C19  N18  C17  C16     0.00   0.0  0
 SJV  CONST_35  N20  C19  N18  C17     0.00   0.0  0
 SJV  CONST_36  N20  C15  C16  C17     0.00   0.0  0
 SJV  CONST_37  C32  C5   C6   C29     0.00   0.0  0
 SJV  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 SJV  CONST_39  C1   C2   C3   C4    180.00   0.0  0
 SJV  CONST_40  N33  C32  C5   C4      0.00   0.0  0
 SJV  CONST_41  O8   C7   C6   C5    180.00   0.0  0
 SJV  CONST_42  C1   C2   C7   C6    180.00   0.0  0
 SJV  CONST_43  N33  C32  C5   C6    180.00   0.0  0
 SJV  CONST_44  O8   C9   C10  C11   180.00   0.0  0
 SJV  CONST_45  O8   C9   N14  C13   180.00   0.0  0
 SJV  CONST_46  O8   C7   C2   C3    180.00   0.0  0
 SJV  CONST_47  C15  C10  C9   O8      0.00   0.0  0
 SJV  CONST_48  C29  C6   C7   O8      0.00   0.0  0
 SJV  CONST_49  N21  C19  N20  C15   180.00   0.0  0
 SJV  CONST_50  N21  C19  N18  C17   180.00   0.0  0
 SJV  CONST_51  N33  C32  C31  C30   180.00   0.0  0
 SJV  CONST_52  C22  N21  C19  N18   180.00   0.0  0
 SJV  CONST_53  C22  N21  C19  N20     0.00   0.0  0
 SJV  CONST_54  H22  C29  C6   C5    180.00   0.0  0
 SJV  CONST_55  H5   C3   C4   C5    180.00   0.0  0
 SJV  CONST_56  H25  C31  C32  C5    180.00   0.0  0
 SJV  CONST_57  H24  C30  C29  C6    180.00   0.0  0
 SJV  CONST_58  H1   C4   C5   C6    180.00   0.0  0
 SJV  CONST_59  H4   C13  C12  C11   180.00   0.0  0
 SJV  CONST_60  H2   C11  C10  C9    180.00   0.0  0
 SJV  CONST_61  H3   C12  C11  C10   180.00   0.0  0
 SJV  CONST_62  H9   C16  C15  C10     0.00   0.0  0
 SJV  CONST_63  H10  C17  C16  C15   180.00   0.0  0
 SJV  CONST_67  H11  N21  C19  N18     0.00   0.0  0
 SJV  CONST_68  O35  C34  N33  C32     0.00   0.0  0
 SJV  CONST_69  O36  C34  N33  C32   180.00   0.0  0
 SJV  Var_01    C26  C25  C24  C22   -53.72  30.0  1
 SJV  Var_02    C26  N27  C28  C22    53.66  30.0  1
 SJV  Var_03    N27  C26  C25  C24    53.99  30.0  1
 SJV  Var_04    C28  N27  C26  C25   -53.55  30.0  1
 SJV  Var_05    C10  C9   O8   C7    179.99  30.0  2
 SJV  Var_06    C2   C7   O8   C9     90.09  30.0  2
 SJV  Var_07    H6   C1   C2   C7     47.27  30.0  2
 SJV  Var_08    H27  C37  O36  C34  -178.60  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
 SJV  chir_01  C22  C24  C28  N21  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
 SJV  plan-1  C11  0.020
 SJV  plan-1  C9   0.020
 SJV  plan-1  C10  0.020
 SJV  plan-1  C12  0.020
 SJV  plan-1  C13  0.020
 SJV  plan-1  O8   0.020
 SJV  plan-1  N14  0.020
 SJV  plan-1  C15  0.020
 SJV  plan-1  H3   0.020
 SJV  plan-1  H4   0.020
 SJV  plan-1  H2   0.020
 SJV  plan-2  C10  0.020
 SJV  plan-2  C15  0.020
 SJV  plan-2  C16  0.020
 SJV  plan-2  C17  0.020
 SJV  plan-2  N18  0.020
 SJV  plan-2  C19  0.020
 SJV  plan-2  N20  0.020
 SJV  plan-2  N21  0.020
 SJV  plan-2  H9   0.020
 SJV  plan-2  H10  0.020
 SJV  plan-3  C4   0.020
 SJV  plan-3  C5   0.020
 SJV  plan-3  C6   0.020
 SJV  plan-3  C7   0.020
 SJV  plan-3  C3   0.020
 SJV  plan-3  C2   0.020
 SJV  plan-3  O8   0.020
 SJV  plan-3  C29  0.020
 SJV  plan-3  C30  0.020
 SJV  plan-3  C31  0.020
 SJV  plan-3  C32  0.020
 SJV  plan-3  N33  0.020
 SJV  plan-3  H1   0.020
 SJV  plan-3  H5   0.020
 SJV  plan-3  H22  0.020
 SJV  plan-3  H24  0.020
 SJV  plan-3  H25  0.020
 SJV  plan-3  C1   0.020
 SJV  plan-4  C19  0.020
 SJV  plan-4  N21  0.020
 SJV  plan-4  C22  0.020
 SJV  plan-4  H11  0.020
 SJV  plan-5  C32  0.020
 SJV  plan-5  N33  0.020
 SJV  plan-5  C34  0.020
 SJV  plan-5  H26  0.020
 SJV  plan-6  N33  0.020
 SJV  plan-6  C34  0.020
 SJV  plan-6  O35  0.020
 SJV  plan-6  O36  0.020

