# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:49:20 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
#
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
 K67  K67  N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)  ligand  70  40  .  2021-08-12  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K67
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
 K67  O2   O  OS    0  -0.636   1.6206  -1.2819  -2.7737
 K67  S1   S  S     0   1.366   2.4827  -1.7860  -1.7208
 K67  O1   O  OS    0  -0.656   3.6503  -2.5880  -2.0475
 K67  C9   C  CR6   0  -0.241   2.9914  -0.3975  -0.7657
 K67  C10  C  CR16  0  -0.193   2.2545   0.7824  -0.8245
 K67  C11  C  CR16  0  -0.332   2.6645   1.8794  -0.1016
 K67  C12  C  CR6   0   0.429   3.8086   1.8113   0.6995
 K67  O7   O  O2    0  -0.460   4.1159   2.9169   1.3817
 K67  C23  C  CH2   0  -0.200   5.2264   2.9030   2.2755
 K67  C24  C  CH3   0  -0.681   5.2984   4.2500   2.9519
 K67  C13  C  CR16  0  -0.384   4.5506   0.6290   0.7433
 K67  C14  C  CR16  0  -0.226   4.1385  -0.4714   0.0109
 K67  N1   N  NC1   0  -0.834   1.5582  -2.7780  -0.7508
 K67  C8   C  CR6   0   0.151   0.3933  -2.2942  -0.1017
 K67  C3   C  CR6   0   0.166   0.4218  -1.9179   1.2219
 K67  C2   C  CH2   0  -0.665   1.6471  -1.9702   2.0797
 K67  C16  C  C     0   0.405   2.0649  -0.6320   2.6643
 K67  O3   O  O     0  -0.364   1.4665   0.3910   2.4408
 K67  C41  C  CH3   0  -0.776   3.2516  -0.6974   3.5853
 K67  C4   C  CR16  0  -0.306  -0.7786  -1.5165   1.8430
 K67  C7   C  CR66  0   0.110  -0.8295  -2.2836  -0.8367
 K67  C37  C  CR16  0  -0.275  -0.9194  -2.7895  -2.1542
 K67  C38  C  CR16  0  -0.258  -2.0928  -2.7224  -2.8543
 K67  C39  C  CR16  0  -0.247  -3.2314  -2.1307  -2.2792
 K67  C40  C  CR16  0  -0.316  -3.1883  -1.6715  -0.9918
 K67  C6   C  CR66  0   0.116  -2.0039  -1.7688  -0.2274
 K67  C5   C  CR6   0   0.224  -1.9475  -1.4090   1.1479
 K67  N2   N  NC1   0  -0.818  -3.0991  -0.9402   1.8215
 K67  S2   S  S     0   1.360  -3.2017   0.6938   2.1632
 K67  O6   O  OS    0  -0.654  -4.5906   0.9141   2.5303
 K67  O5   O  OS    0  -0.637  -2.1443   1.0083   3.1051
 K67  C17  C  CR6   0  -0.242  -2.8467   1.5148   0.6509
 K67  C18  C  CR16  0  -0.202  -1.5244   1.7937   0.3102
 K67  C19  C  CR16  0  -0.349  -1.2536   2.3872  -0.9034
 K67  C20  C  CR6   0   0.423  -2.2890   2.7035  -1.7905
 K67  C21  C  CR16  0  -0.374  -3.6091   2.4141  -1.4406
 K67  C22  C  CR16  0  -0.215  -3.8812   1.8180  -0.2212
 K67  O8   O  O2    0  -0.460  -1.9238   3.2801  -2.9378
 K67  C25  C  CH2   0  -0.196  -2.9245   3.6459  -3.8858
 K67  C26  C  CH3   0  -0.681  -2.2392   4.2938  -5.0636
 K67  H1   H  HCR6  0   0.272   1.3703   0.8456  -1.4428
 K67  H2   H  HCR6  0   0.273   2.1000   2.8024  -0.1409
 K67  H3   H  HCH2  0   0.232   5.0976   2.1080   3.0171
 K67  H4   H  HCH2  0   0.233   6.1499   2.6994   1.7245
 K67  H5   H  HCH3  0   0.241   6.1447   4.2612   3.6377
 K67  H6   H  HCH3  0   0.238   5.4424   5.0526   2.2286
 K67  H7   H  HCH3  0   0.238   4.3962   4.4551   3.5280
 K67  H8   H  HCR6  0   0.295   5.4463   0.5430   1.3414
 K67  H9   H  HCR6  0   0.291   4.7295  -1.3771   0.0482
 K67  H10  H  HNC1  0   0.422   2.1342  -3.4176  -0.2153
 K67  H11  H  HCH2  0   0.308   1.4746  -2.6496   2.9231
 K67  H12  H  HCH2  0   0.277   2.5133  -2.3906   1.5677
 K67  H13  H  HCH3  0   0.258   4.0626  -1.2810   3.1492
 K67  H14  H  HCH3  0   0.263   3.6134   0.2970   3.8371
 K67  H15  H  HCH3  0   0.276   2.9558  -1.2065   4.5061
 K67  H16  H  HCR6  0   0.262  -0.7718  -1.2887   2.8997
 K67  H17  H  HCR6  0   0.249  -0.0539  -3.2468  -2.6077
 K67  H18  H  HCR6  0   0.260  -2.1453  -3.1232  -3.8580
 K67  H19  H  HCR6  0   0.262  -4.1465  -2.0526  -2.8512
 K67  H20  H  HCR6  0   0.234  -4.0802  -1.2306  -0.5681
 K67  H21  H  HNC1  0   0.417  -3.9861  -1.3039   1.4912
 K67  H22  H  HCR6  0   0.294  -0.7106   1.5481   0.9808
 K67  H23  H  HCR6  0   0.273  -0.2352   2.6267  -1.1808
 K67  H24  H  HCR6  0   0.293  -4.4349   2.6458  -2.0983
 K67  H25  H  HCR6  0   0.287  -4.9087   1.5995   0.0374
 K67  H26  H  HCH2  0   0.232  -3.4781   2.7567  -4.2034
 K67  H27  H  HCH2  0   0.233  -3.6376   4.3375  -3.4268
 K67  H28  H  HCH3  0   0.238  -1.5368   3.6114  -5.5419
 K67  H29  H  HCH3  0   0.240  -2.9891   4.5747  -5.8024
 K67  H30  H  HCH3  0   0.237  -1.7046   5.1965  -4.7681

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
 K67  C26  C25  single    1.509  0.020  1.509
 K67  C24  C23  single    1.509  0.020  1.509
 K67  C23  O7   single    1.426  0.020  1.426
 K67  C25  O8   single    1.426  0.020  1.426
 K67  O7   C12  single    1.335  0.020  1.335
 K67  C11  C12  aromatic  1.398  0.020  1.398
 K67  C11  C10  aromatic  1.376  0.020  1.376
 K67  C12  C13  aromatic  1.396  0.020  1.396
 K67  C10  C9   aromatic  1.392  0.020  1.392
 K67  O8   C20  single    1.335  0.020  1.335
 K67  C19  C20  aromatic  1.400  0.020  1.400
 K67  C19  C18  aromatic  1.378  0.020  1.378
 K67  C20  C21  aromatic  1.396  0.020  1.396
 K67  C13  C14  aromatic  1.385  0.020  1.385
 K67  C9   C14  aromatic  1.387  0.020  1.387
 K67  C9   S1   single    1.760  0.020  1.760
 K67  O2   S1   double    1.451  0.020  1.451
 K67  O3   C16  double    1.206  0.020  1.206
 K67  C18  C17  aromatic  1.394  0.020  1.394
 K67  S1   O1   double    1.454  0.020  1.454
 K67  S1   N1   single    1.667  0.020  1.667
 K67  C21  C22  aromatic  1.384  0.020  1.384
 K67  C16  C41  single    1.504  0.020  1.504
 K67  C16  C2   single    1.519  0.020  1.519
 K67  C17  C22  aromatic  1.387  0.020  1.387
 K67  C17  S2   single    1.757  0.020  1.757
 K67  C2   C3   single    1.497  0.020  1.497
 K67  O5   S2   double    1.451  0.020  1.451
 K67  N1   C8   single    1.419  0.020  1.419
 K67  C3   C8   aromatic  1.376  0.020  1.376
 K67  C3   C4   aromatic  1.410  0.020  1.410
 K67  C8   C7   aromatic  1.427  0.020  1.427
 K67  S2   N2   single    1.672  0.020  1.672
 K67  S2   O6   double    1.453  0.020  1.453
 K67  C4   C5   aromatic  1.364  0.020  1.364
 K67  C7   C37  aromatic  1.414  0.020  1.414
 K67  C7   C6   aromatic  1.420  0.020  1.420
 K67  C37  C38  aromatic  1.368  0.020  1.368
 K67  C5   C6   aromatic  1.423  0.020  1.423
 K67  C5   N2   single    1.414  0.020  1.414
 K67  C6   C40  aromatic  1.413  0.020  1.413
 K67  C38  C39  aromatic  1.406  0.020  1.406
 K67  C40  C39  aromatic  1.368  0.020  1.368
 K67  C10  H1   single    0.930  0.020  1.080
 K67  C11  H2   single    0.930  0.020  1.080
 K67  C23  H3   single    0.970  0.020  1.090
 K67  C23  H4   single    0.970  0.020  1.090
 K67  C24  H5   single    0.970  0.020  1.090
 K67  C24  H6   single    0.970  0.020  1.090
 K67  C24  H7   single    0.970  0.020  1.090
 K67  C13  H8   single    0.930  0.020  1.080
 K67  C14  H9   single    0.930  0.020  1.080
 K67  N1   H10  single    0.890  0.020  1.040
 K67  C2   H11  single    0.970  0.020  1.090
 K67  C2   H12  single    0.970  0.020  1.090
 K67  C41  H13  single    0.970  0.020  1.090
 K67  C41  H14  single    0.970  0.020  1.090
 K67  C41  H15  single    0.970  0.020  1.090
 K67  C4   H16  single    0.930  0.020  1.080
 K67  C37  H17  single    0.930  0.020  1.080
 K67  C38  H18  single    0.930  0.020  1.080
 K67  C39  H19  single    0.930  0.020  1.080
 K67  C40  H20  single    0.930  0.020  1.080
 K67  N2   H21  single    0.890  0.020  1.040
 K67  C18  H22  single    0.930  0.020  1.080
 K67  C19  H23  single    0.930  0.020  1.080
 K67  C21  H24  single    0.930  0.020  1.080
 K67  C22  H25  single    0.930  0.020  1.080
 K67  C25  H26  single    0.970  0.020  1.090
 K67  C25  H27  single    0.970  0.020  1.090
 K67  C26  H28  single    0.970  0.020  1.090
 K67  C26  H29  single    0.970  0.020  1.090
 K67  C26  H30  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
 K67  N1   S1   C9   108.29  3.000
 K67  N1   S1   O1   104.35  3.000
 K67  C9   S1   O1   108.97  3.000
 K67  N1   S1   O2   107.42  3.000
 K67  O1   S1   O2   120.38  3.000
 K67  C9   S1   O2   106.94  3.000
 K67  C14  C9   C10  120.42  3.000
 K67  C14  C9   S1   120.04  3.000
 K67  C10  C9   S1   119.51  3.000
 K67  H1   C10  C11  119.84  3.000
 K67  H1   C10  C9   120.44  3.000
 K67  C11  C10  C9   119.71  3.000
 K67  H2   C11  C12  119.27  3.000
 K67  H2   C11  C10  120.34  3.000
 K67  C12  C11  C10  120.39  3.000
 K67  C13  C12  O7   124.25  3.000
 K67  C13  C12  C11  119.60  3.000
 K67  O7   C12  C11  116.15  3.000
 K67  C23  O7   C12  119.45  3.000
 K67  H4   C23  H3   107.77  3.000
 K67  H4   C23  C24  110.58  3.000
 K67  H3   C23  C24  110.50  3.000
 K67  H4   C23  O7   110.08  3.000
 K67  H3   C23  O7   109.88  3.000
 K67  C24  C23  O7   108.03  3.000
 K67  H7   C24  H6   108.76  3.000
 K67  H7   C24  H5   107.96  3.000
 K67  H6   C24  H5   107.91  3.000
 K67  H7   C24  C23  111.43  3.000
 K67  H6   C24  C23  111.48  3.000
 K67  H5   C24  C23  109.18  3.000
 K67  H8   C13  C14  118.45  3.000
 K67  H8   C13  C12  121.68  3.000
 K67  C14  C13  C12  119.87  3.000
 K67  H9   C14  C13  118.98  3.000
 K67  H9   C14  C9   121.03  3.000
 K67  C13  C14  C9   119.99  3.000
 K67  H10  N1   C8   116.11  3.000
 K67  H10  N1   S1   111.57  3.000
 K67  C8   N1   S1   121.24  3.000
 K67  C7   C8   C3   120.74  3.000
 K67  C7   C8   N1   118.08  3.000
 K67  C3   C8   N1   121.08  3.000
 K67  C4   C3   C2   117.03  3.000
 K67  C4   C3   C8   118.94  3.000
 K67  C2   C3   C8   123.96  3.000
 K67  H12  C2   H11  104.31  3.000
 K67  H12  C2   C16  107.57  3.000
 K67  H11  C2   C16  107.04  3.000
 K67  H12  C2   C3   113.24  3.000
 K67  H11  C2   C3   109.49  3.000
 K67  C16  C2   C3   114.52  3.000
 K67  C41  C16  O3   122.82  3.000
 K67  C41  C16  C2   114.49  3.000
 K67  O3   C16  C2   122.65  3.000
 K67  H15  C41  H14  108.71  3.000
 K67  H15  C41  H13  106.80  3.000
 K67  H14  C41  H13  109.55  3.000
 K67  H15  C41  C16  108.82  3.000
 K67  H14  C41  C16  111.38  3.000
 K67  H13  C41  C16  111.43  3.000
 K67  H16  C4   C5   119.14  3.000
 K67  H16  C4   C3   119.03  3.000
 K67  C5   C4   C3   121.83  3.000
 K67  C6   C7   C37  118.49  3.000
 K67  C6   C7   C8   119.38  3.000
 K67  C37  C7   C8   122.12  3.000
 K67  H17  C37  C38  119.58  3.000
 K67  H17  C37  C7   119.49  3.000
 K67  C38  C37  C7   120.92  3.000
 K67  H18  C38  C39  119.73  3.000
 K67  H18  C38  C37  119.88  3.000
 K67  C39  C38  C37  120.39  3.000
 K67  H19  C39  C40  120.01  3.000
 K67  H19  C39  C38  119.93  3.000
 K67  C40  C39  C38  120.05  3.000
 K67  H20  C40  C6   120.50  3.000
 K67  H20  C40  C39  118.67  3.000
 K67  C6   C40  C39  120.84  3.000
 K67  C5   C6   C40  122.60  3.000
 K67  C40  C6   C7   119.09  3.000
 K67  C5   C6   C7   118.28  3.000
 K67  N2   C5   C6   120.80  3.000
 K67  N2   C5   C4   118.76  3.000
 K67  C6   C5   C4   120.44  3.000
 K67  H21  N2   S2   111.31  3.000
 K67  H21  N2   C5   115.99  3.000
 K67  S2   N2   C5   118.11  3.000
 K67  C17  S2   O5   108.08  3.000
 K67  O5   S2   O6   119.98  3.000
 K67  C17  S2   O6   109.85  3.000
 K67  O6   S2   N2   104.97  3.000
 K67  O5   S2   N2   107.45  3.000
 K67  C17  S2   N2   105.56  3.000
 K67  C22  C17  C18  120.69  3.000
 K67  C22  C17  S2   119.52  3.000
 K67  C18  C17  S2   119.71  3.000
 K67  H22  C18  C19  119.70  3.000
 K67  H22  C18  C17  121.09  3.000
 K67  C19  C18  C17  119.21  3.000
 K67  H23  C19  C20  118.92  3.000
 K67  H23  C19  C18  120.40  3.000
 K67  C20  C19  C18  120.68  3.000
 K67  O8   C20  C21  124.31  3.000
 K67  C21  C20  C19  119.59  3.000
 K67  O8   C20  C19  116.10  3.000
 K67  H24  C21  C22  118.57  3.000
 K67  H24  C21  C20  121.70  3.000
 K67  C22  C21  C20  119.73  3.000
 K67  H25  C22  C21  118.96  3.000
 K67  H25  C22  C17  120.94  3.000
 K67  C21  C22  C17  120.10  3.000
 K67  C25  O8   C20  119.35  3.000
 K67  H27  C25  H26  107.79  3.000
 K67  H27  C25  C26  110.61  3.000
 K67  H26  C25  C26  110.61  3.000
 K67  H27  C25  O8   109.91  3.000
 K67  H26  C25  O8   109.84  3.000
 K67  C26  C25  O8   108.08  3.000
 K67  H30  C26  H29  107.93  3.000
 K67  H30  C26  H28  108.75  3.000
 K67  H29  C26  H28  107.90  3.000
 K67  H30  C26  C25  111.52  3.000
 K67  H29  C26  C25  109.11  3.000
 K67  H28  C26  C25  111.50  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
 K67  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 K67  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 K67  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 K67  CONST_04  C13  C14  C9   C10     0.00   0.0  0
 K67  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 K67  CONST_06  C14  C9   C10  C11     0.00   0.0  0
 K67  CONST_07  C5   C4   C3   C8      0.00   0.0  0
 K67  CONST_08  C38  C37  C7   C8    180.00   0.0  0
 K67  CONST_09  C5   C6   C7   C8      0.00   0.0  0
 K67  CONST_10  C40  C6   C7   C8    180.00   0.0  0
 K67  CONST_11  C37  C7   C8   C3    180.00   0.0  0
 K67  CONST_12  C6   C7   C8   C3      0.00   0.0  0
 K67  CONST_13  C6   C5   C4   C3      0.00   0.0  0
 K67  CONST_14  C7   C8   C3   C4      0.00   0.0  0
 K67  CONST_15  C7   C6   C5   C4      0.00   0.0  0
 K67  CONST_16  C40  C6   C5   C4    180.00   0.0  0
 K67  CONST_17  C39  C38  C37  C7      0.00   0.0  0
 K67  CONST_18  C39  C40  C6   C7      0.00   0.0  0
 K67  CONST_19  C5   C6   C7   C37   180.00   0.0  0
 K67  CONST_20  C40  C6   C7   C37     0.00   0.0  0
 K67  CONST_21  C40  C39  C38  C37     0.00   0.0  0
 K67  CONST_22  C6   C7   C37  C38     0.00   0.0  0
 K67  CONST_23  C6   C40  C39  C38     0.00   0.0  0
 K67  CONST_24  C5   C6   C40  C39   180.00   0.0  0
 K67  CONST_25  C20  C19  C18  C17     0.00   0.0  0
 K67  CONST_26  C20  C21  C22  C17     0.00   0.0  0
 K67  CONST_27  C21  C20  C19  C18     0.00   0.0  0
 K67  CONST_28  C21  C22  C17  C18     0.00   0.0  0
 K67  CONST_29  C22  C21  C20  C19     0.00   0.0  0
 K67  CONST_30  C22  C17  C18  C19     0.00   0.0  0
 K67  CONST_31  C11  C10  C9   S1    180.00   0.0  0
 K67  CONST_32  C13  C14  C9   S1    180.00   0.0  0
 K67  CONST_33  O7   C12  C11  C10   180.00   0.0  0
 K67  CONST_34  C14  C13  C12  O7    180.00   0.0  0
 K67  CONST_35  C4   C3   C8   N1    180.00   0.0  0
 K67  CONST_36  C37  C7   C8   N1      0.00   0.0  0
 K67  CONST_37  C6   C7   C8   N1    180.00   0.0  0
 K67  CONST_38  N2   C5   C4   C3    180.00   0.0  0
 K67  CONST_39  C7   C8   C3   C2    180.00   0.0  0
 K67  CONST_40  C5   C4   C3   C2    180.00   0.0  0
 K67  CONST_41  N2   C5   C6   C7    180.00   0.0  0
 K67  CONST_42  N2   C5   C6   C40     0.00   0.0  0
 K67  CONST_43  C19  C18  C17  S2    180.00   0.0  0
 K67  CONST_44  C21  C22  C17  S2    180.00   0.0  0
 K67  CONST_45  O8   C20  C19  C18   180.00   0.0  0
 K67  CONST_46  O8   C20  C21  C22   180.00   0.0  0
 K67  CONST_47  H2   C11  C10  C9    180.00   0.0  0
 K67  CONST_48  H8   C13  C14  C9    180.00   0.0  0
 K67  CONST_49  H9   C14  C9   C10   180.00   0.0  0
 K67  CONST_50  H1   C10  C11  C12   180.00   0.0  0
 K67  CONST_51  H16  C4   C3   C8    180.00   0.0  0
 K67  CONST_52  H17  C37  C7   C8      0.00   0.0  0
 K67  CONST_53  H18  C38  C37  C7    180.00   0.0  0
 K67  CONST_54  H20  C40  C6   C7    180.00   0.0  0
 K67  CONST_55  H19  C39  C38  C37   180.00   0.0  0
 K67  CONST_56  H23  C19  C18  C17   180.00   0.0  0
 K67  CONST_57  H24  C21  C22  C17   180.00   0.0  0
 K67  CONST_58  H25  C22  C17  C18   180.00   0.0  0
 K67  CONST_59  H22  C18  C19  C20   180.00   0.0  0
 K67  Var_01    C10  C9   S1   O2     19.88  30.0  3
 K67  Var_02    C8   N1   S1   C9     56.95  30.0  3
 K67  Var_03    C13  C12  O7   C23    -3.46  30.0  2
 K67  Var_04    C16  C2   C3   C8    120.67  30.0  3
 K67  Var_05    C17  S2   N2   C5     50.01  30.0  2
 K67  Var_06    C18  C17  S2   N2    -86.87  30.0  2
 K67  Var_07    C24  C23  O7   C12  -177.32  30.0  1
 K67  Var_08    O3   C16  C2   C3     -0.88  30.0  1
 K67  Var_09    C26  C25  O8   C20   178.94  30.0  1
 K67  Var_10    H5   C24  C23  O7   -179.78  30.0  3
 K67  Var_11    H13  C41  C16  C2     47.48  30.0  3
 K67  Var_12    H28  C26  C25  O8     60.56  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
 K67  plan-1  S1   0.020
 K67  plan-1  C9   0.020
 K67  plan-1  C10  0.020
 K67  plan-1  C11  0.020
 K67  plan-1  C12  0.020
 K67  plan-1  O7   0.020
 K67  plan-1  C13  0.020
 K67  plan-1  C14  0.020
 K67  plan-1  H1   0.020
 K67  plan-1  H2   0.020
 K67  plan-1  H8   0.020
 K67  plan-1  H9   0.020
 K67  plan-2  S2   0.020
 K67  plan-2  C17  0.020
 K67  plan-2  C18  0.020
 K67  plan-2  C19  0.020
 K67  plan-2  C20  0.020
 K67  plan-2  C21  0.020
 K67  plan-2  C22  0.020
 K67  plan-2  O8   0.020
 K67  plan-2  H22  0.020
 K67  plan-2  H23  0.020
 K67  plan-2  H24  0.020
 K67  plan-2  H25  0.020
 K67  plan-3  N1   0.020
 K67  plan-3  C8   0.020
 K67  plan-3  C3   0.020
 K67  plan-3  C2   0.020
 K67  plan-3  C4   0.020
 K67  plan-3  C7   0.020
 K67  plan-3  C37  0.020
 K67  plan-3  C38  0.020
 K67  plan-3  C39  0.020
 K67  plan-3  C40  0.020
 K67  plan-3  C6   0.020
 K67  plan-3  C5   0.020
 K67  plan-3  N2   0.020
 K67  plan-3  H16  0.020
 K67  plan-3  H17  0.020
 K67  plan-3  H18  0.020
 K67  plan-3  H19  0.020
 K67  plan-3  H20  0.020
 K67  plan-4  S1   0.020
 K67  plan-4  N1   0.020
 K67  plan-4  C8   0.020
 K67  plan-4  H10  0.020
 K67  plan-5  C5   0.020
 K67  plan-5  N2   0.020
 K67  plan-5  S2   0.020
 K67  plan-5  H21  0.020
 K67  plan-6  C2   0.020
 K67  plan-6  C16  0.020
 K67  plan-6  O3   0.020
 K67  plan-6  C41  0.020

