# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:08:27 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5ncccn5
#
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
 K87  K87  3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide  ligand  87  49  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K87
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
 K87  S1   S  S     0   1.391  -4.6011  -1.0572   2.1560
 K87  C1   C  CR6   0  -0.261  -4.6678  -0.1856   0.6279
 K87  N1   N  NC1   0  -0.840  -2.9985  -1.5620   2.2521
 K87  O1   O  OS    0  -0.621  -4.8882  -0.1553   3.2483
 K87  O2   O  OS    0  -0.646  -5.3349  -2.3046   2.0403
 K87  C2   C  CR16  0  -0.199  -4.8140  -0.9096  -0.5457
 K87  C3   C  CR16  0  -0.189  -4.5114   1.1944   0.6044
 K87  C4   C  CR6   0   0.515  -1.9322  -0.7138   2.0516
 K87  C5   C  CR16  0  -0.332  -4.8047  -0.2386  -1.7585
 K87  C6   C  CR16  0  -0.311  -4.4975   1.8398  -0.6183
 K87  C7   C  CR6   0   0.077  -0.7423  -1.1963   1.5283
 K87  N2   N  N     0  -0.437  -2.0902   0.5680   2.3540
 K87  C8   C  CR6   0   0.221  -4.6397   1.1441  -1.8221
 K87  C9   C  CR6   0   0.527   0.2833  -0.2636   1.3607
 K87  O3   O  O2    0  -0.489  -0.5856  -2.5031   1.1978
 K87  C10  C  CR6   0   0.329  -1.0675   1.3688   2.1330
 K87  C11  C  CT    0  -0.180  -4.6021   1.9066  -3.1394
 K87  N3   N  N     0  -0.455   0.1200   1.0078   1.6706
 K87  O4   O  O2    0  -0.455   1.4195  -0.6976   0.8564
 K87  C12  C  CR6   0   0.290  -0.8591  -2.8762  -0.0970
 K87  C13  C  CR6   0   0.334  -1.2706   2.8196   2.4144
 K87  C14  C  CH3   0  -0.669  -4.7796   0.9899  -4.3489
 K87  C15  C  CH3   0  -0.631  -5.7309   2.9468  -3.1515
 K87  C16  C  CH3   0  -0.629  -3.2478   2.6198  -3.2618
 K87  C17  C  CH2   0  -0.155   2.4881   0.2396   0.6774
 K87  C18  C  CR6   0   0.324  -0.5447  -4.2083  -0.4093
 K87  C19  C  CR16  0  -0.315  -1.4291  -2.0449  -1.0401
 K87  N4   N  N     0  -0.394  -0.1893   3.5852   2.4359
 K87  N5   N  N     0  -0.389  -2.5170   3.2287   2.6063
 K87  C20  C  CH2   0  -0.629   3.6064  -0.5192  -0.0026
 K87  C21  C  CR16  0  -0.386  -0.8139  -4.6756  -1.6880
 K87  O5   O  O2    0  -0.462   0.0006  -4.9297   0.5841
 K87  C22  C  CR16  0  -0.269  -1.6942  -2.5266  -2.3201
 K87  C23  C  CR16  0  -0.022  -0.3753   4.8766   2.6703
 K87  C24  C  CR16  0  -0.017  -2.6940   4.5227   2.8313
 K87  C25  C  C     0   0.553   4.8172   0.3599  -0.2271
 K87  C26  C  CR16  0  -0.254  -1.3871  -3.8346  -2.6394
 K87  C27  C  CH3   0  -0.438   0.3265  -6.2817   0.3275
 K87  C28  C  CR16  0  -0.338  -1.6349   5.4136   2.8754
 K87  N6   N  NH1   0  -0.741   5.8069  -0.2261  -0.9343
 K87  O6   O  O     0  -0.478   4.8922   1.5001   0.1987
 K87  C29  C  CR6   0   0.214   7.0456   0.4076  -1.2059
 K87  C30  C  CR6   0   0.111   7.1163   1.3878  -2.1993
 K87  C31  C  CR6   0   0.099   8.1723   0.0139  -0.4791
 K87  C32  C  CR16  0  -0.343   8.3503   1.9829  -2.4486
 K87  C33  C  CH3   0  -0.732   5.9053   1.7897  -2.9871
 K87  C34  C  CR16  0  -0.342   9.3902   0.6248  -0.7625
 K87  C35  C  CH3   0  -0.723   8.0714  -1.0399   0.5843
 K87  C36  C  CR16  0  -0.223   9.4790   1.6065  -1.7373
 K87  H1   H  HNC1  0   0.438  -2.8695  -2.5450   2.0424
 K87  H2   H  HCR6  0   0.286  -4.9326  -1.9846  -0.5327
 K87  H3   H  HCR6  0   0.303  -4.3684   1.7589   1.5151
 K87  H4   H  HCR6  0   0.265  -4.9247  -0.8226  -2.6598
 K87  H5   H  HCR6  0   0.257  -4.3623   2.9138  -0.6244
 K87  H6   H  HCH3  0   0.234  -5.7372   0.4665  -4.3308
 K87  H7   H  HCH3  0   0.243  -4.7544   1.5852  -5.2626
 K87  H8   H  HCH3  0   0.231  -3.9857   0.2441  -4.4246
 K87  H9   H  HCH3  0   0.231  -5.6367   3.6614  -2.3341
 K87  H10  H  HCH3  0   0.232  -5.7094   3.5102  -4.0863
 K87  H11  H  HCH3  0   0.233  -6.7087   2.4691  -3.0711
 K87  H12  H  HCH3  0   0.231  -2.4208   1.9081  -3.2352
 K87  H13  H  HCH3  0   0.233  -3.1947   3.1620  -4.2082
 K87  H14  H  HCH3  0   0.231  -3.0924   3.3443  -2.4609
 K87  H15  H  HCH2  0   0.247   2.1502   1.0795   0.0692
 K87  H16  H  HCH2  0   0.247   2.8000   0.6298   1.6469
 K87  H17  H  HCR6  0   0.269  -1.6788  -1.0193  -0.8007
 K87  H18  H  HCH2  0   0.289   3.9063  -1.3812   0.6009
 K87  H19  H  HCH2  0   0.284   3.2666  -0.9174  -0.9624
 K87  H20  H  HCR6  0   0.287  -0.5813  -5.6958  -1.9609
 K87  H21  H  HCR6  0   0.254  -2.1420  -1.8703  -3.0541
 K87  H22  H  HCR6  0   0.282   0.5091   5.5026   2.6949
 K87  H23  H  HCR6  0   0.282  -3.7135   4.8580   2.9811
 K87  H24  H  HCR6  0   0.260  -1.5893  -4.2180  -3.6305
 K87  H25  H  HCH3  0   0.262   0.7425  -6.6779   1.2502
 K87  H26  H  HCH3  0   0.231  -0.5546  -6.8693   0.0578
 K87  H27  H  HCH3  0   0.231   1.0722  -6.3791  -0.4657
 K87  H28  H  HCR6  0   0.292  -1.7830   6.4674   3.0588
 K87  H29  H  HNH1  0   0.408   5.6999  -1.1946  -1.1979
 K87  H30  H  HCR6  0   0.249   8.4255   2.7454  -3.2141
 K87  H31  H  HCH3  0   0.250   5.2103   2.3702  -2.3790
 K87  H32  H  HCH3  0   0.249   6.1863   2.4033  -3.8418
 K87  H33  H  HCH3  0   0.244   5.3592   0.9223  -3.3589
 K87  H34  H  HCR6  0   0.249  10.2733   0.3327  -0.2072
 K87  H35  H  HCH3  0   0.246   7.7623  -2.0038   0.1753
 K87  H36  H  HCH3  0   0.250   9.0322  -1.1847   1.0755
 K87  H37  H  HCH3  0   0.249   7.3424  -0.7709   1.3507
 K87  H38  H  HCR6  0   0.254  10.4311   2.0779  -1.9448

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
 K87  C22  C26  aromatic  1.381  0.020  1.381
 K87  C22  C19  aromatic  1.393  0.020  1.393
 K87  C26  C21  aromatic  1.393  0.020  1.393
 K87  C19  C12  aromatic  1.380  0.020  1.380
 K87  C21  C18  aromatic  1.388  0.020  1.388
 K87  C17  O4   single    1.433  0.020  1.433
 K87  C17  C20  single    1.513  0.020  1.513
 K87  O4   C9   single    1.317  0.020  1.317
 K87  C20  C25  single    1.513  0.020  1.513
 K87  C12  C18  aromatic  1.404  0.020  1.404
 K87  C12  O3   single    1.375  0.020  1.375
 K87  C24  N5   aromatic  1.325  0.020  1.325
 K87  C24  C28  aromatic  1.385  0.020  1.385
 K87  C18  O5   single    1.343  0.020  1.343
 K87  N3   C9   aromatic  1.319  0.020  1.319
 K87  N3   C10  aromatic  1.324  0.020  1.324
 K87  N5   C13  aromatic  1.326  0.020  1.326
 K87  C28  C23  aromatic  1.385  0.020  1.385
 K87  C9   C7   aromatic  1.396  0.020  1.396
 K87  C13  C10  single    1.492  0.020  1.492
 K87  C13  N4   aromatic  1.325  0.020  1.325
 K87  C23  N4   aromatic  1.326  0.020  1.326
 K87  C10  N2   aromatic  1.318  0.020  1.318
 K87  C7   O3   single    1.357  0.020  1.357
 K87  C7   C4   aromatic  1.387  0.020  1.387
 K87  O1   S1   double    1.445  0.020  1.445
 K87  N2   C4   aromatic  1.326  0.020  1.326
 K87  C25  N6   single    1.350  0.020  1.350
 K87  C25  O6   double    1.219  0.020  1.219
 K87  C4   N1   single    1.377  0.020  1.377
 K87  O5   C27  single    1.414  0.020  1.414
 K87  N6   C29  single    1.418  0.020  1.418
 K87  C35  C31  single    1.501  0.020  1.501
 K87  N1   S1   single    1.683  0.020  1.683
 K87  S1   O2   double    1.452  0.020  1.452
 K87  S1   C1   single    1.761  0.020  1.761
 K87  C29  C31  aromatic  1.397  0.020  1.397
 K87  C29  C30  aromatic  1.397  0.020  1.397
 K87  C31  C34  aromatic  1.392  0.020  1.392
 K87  C3   C1   aromatic  1.389  0.020  1.389
 K87  C3   C6   aromatic  1.383  0.020  1.383
 K87  C1   C2   aromatic  1.387  0.020  1.387
 K87  C33  C30  single    1.500  0.020  1.500
 K87  C6   C8   aromatic  1.398  0.020  1.398
 K87  C30  C32  aromatic  1.392  0.020  1.392
 K87  C34  C36  aromatic  1.386  0.020  1.386
 K87  C2   C5   aromatic  1.386  0.020  1.386
 K87  C8   C5   aromatic  1.394  0.020  1.394
 K87  C8   C11  single    1.522  0.020  1.522
 K87  C15  C11  single    1.535  0.020  1.535
 K87  C32  C36  aromatic  1.386  0.020  1.386
 K87  C14  C11  single    1.528  0.020  1.528
 K87  C11  C16  single    1.536  0.020  1.536
 K87  N1   H1   single    0.890  0.020  1.040
 K87  C2   H2   single    0.930  0.020  1.080
 K87  C3   H3   single    0.930  0.020  1.080
 K87  C5   H4   single    0.930  0.020  1.080
 K87  C6   H5   single    0.930  0.020  1.080
 K87  C14  H6   single    0.970  0.020  1.090
 K87  C14  H7   single    0.970  0.020  1.090
 K87  C14  H8   single    0.970  0.020  1.090
 K87  C15  H9   single    0.970  0.020  1.090
 K87  C15  H10  single    0.970  0.020  1.090
 K87  C15  H11  single    0.970  0.020  1.090
 K87  C16  H12  single    0.970  0.020  1.090
 K87  C16  H13  single    0.970  0.020  1.090
 K87  C16  H14  single    0.970  0.020  1.090
 K87  C17  H15  single    0.970  0.020  1.090
 K87  C17  H16  single    0.970  0.020  1.090
 K87  C19  H17  single    0.930  0.020  1.080
 K87  C20  H18  single    0.970  0.020  1.090
 K87  C20  H19  single    0.970  0.020  1.090
 K87  C21  H20  single    0.930  0.020  1.080
 K87  C22  H21  single    0.930  0.020  1.080
 K87  C23  H22  single    0.930  0.020  1.080
 K87  C24  H23  single    0.930  0.020  1.080
 K87  C26  H24  single    0.930  0.020  1.080
 K87  C27  H25  single    0.970  0.020  1.090
 K87  C27  H26  single    0.970  0.020  1.090
 K87  C27  H27  single    0.970  0.020  1.090
 K87  C28  H28  single    0.930  0.020  1.080
 K87  N6   H29  single    0.860  0.020  1.020
 K87  C32  H30  single    0.930  0.020  1.080
 K87  C33  H31  single    0.970  0.020  1.090
 K87  C33  H32  single    0.970  0.020  1.090
 K87  C33  H33  single    0.970  0.020  1.090
 K87  C34  H34  single    0.930  0.020  1.080
 K87  C35  H35  single    0.970  0.020  1.090
 K87  C35  H36  single    0.970  0.020  1.090
 K87  C35  H37  single    0.970  0.020  1.090
 K87  C36  H38  single    0.930  0.020  1.080

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
 K87  O2   S1   O1   119.74  3.000
 K87  O2   S1   N1   103.19  3.000
 K87  O1   S1   N1   109.46  3.000
 K87  O2   S1   C1   109.70  3.000
 K87  N1   S1   C1   103.54  3.000
 K87  O1   S1   C1   109.85  3.000
 K87  C3   C1   C2   121.09  3.000
 K87  C2   C1   S1   118.69  3.000
 K87  C3   C1   S1   120.15  3.000
 K87  H1   N1   C4   117.96  3.000
 K87  H1   N1   S1   113.60  3.000
 K87  C4   N1   S1   122.97  3.000
 K87  H2   C2   C5   119.50  3.000
 K87  H2   C2   C1   121.36  3.000
 K87  C5   C2   C1   119.15  3.000
 K87  H3   C3   C6   120.00  3.000
 K87  H3   C3   C1   121.30  3.000
 K87  C6   C3   C1   118.67  3.000
 K87  N2   C4   C7   121.64  3.000
 K87  N2   C4   N1   118.02  3.000
 K87  C7   C4   N1   120.33  3.000
 K87  H4   C5   C8   120.74  3.000
 K87  H4   C5   C2   117.87  3.000
 K87  C8   C5   C2   121.39  3.000
 K87  H5   C6   C8   120.11  3.000
 K87  H5   C6   C3   117.99  3.000
 K87  C8   C6   C3   121.90  3.000
 K87  O3   C7   C9   121.95  3.000
 K87  O3   C7   C4   121.74  3.000
 K87  C9   C7   C4   116.30  3.000
 K87  C10  N2   C4   117.17  3.000
 K87  C11  C8   C6   119.57  3.000
 K87  C11  C8   C5   122.63  3.000
 K87  C6   C8   C5   117.80  3.000
 K87  O4   C9   N3   120.98  3.000
 K87  N3   C9   C7   121.65  3.000
 K87  O4   C9   C7   117.36  3.000
 K87  C12  O3   C7   117.89  3.000
 K87  C13  C10  N3   116.94  3.000
 K87  C13  C10  N2   116.98  3.000
 K87  N3   C10  N2   126.07  3.000
 K87  C16  C11  C15  109.46  3.000
 K87  C16  C11  C14  108.54  3.000
 K87  C15  C11  C14  108.35  3.000
 K87  C16  C11  C8   108.87  3.000
 K87  C14  C11  C8   112.43  3.000
 K87  C15  C11  C8   109.15  3.000
 K87  C10  N3   C9   117.12  3.000
 K87  C17  O4   C9   118.42  3.000
 K87  C19  C12  C18  120.79  3.000
 K87  C18  C12  O3   114.99  3.000
 K87  C19  C12  O3   124.20  3.000
 K87  N5   C13  N4   125.91  3.000
 K87  N4   C13  C10  116.99  3.000
 K87  N5   C13  C10  117.09  3.000
 K87  H8   C14  H7   107.33  3.000
 K87  H8   C14  H6   108.15  3.000
 K87  H7   C14  H6   107.21  3.000
 K87  H8   C14  C11  112.35  3.000
 K87  H7   C14  C11  109.45  3.000
 K87  H6   C14  C11  112.12  3.000
 K87  H11  C15  H10  107.86  3.000
 K87  H11  C15  H9   108.01  3.000
 K87  H10  C15  H9   107.59  3.000
 K87  H11  C15  C11  111.21  3.000
 K87  H10  C15  C11  110.00  3.000
 K87  H9   C15  C11  112.02  3.000
 K87  H14  C16  H13  107.43  3.000
 K87  H14  C16  H12  107.89  3.000
 K87  H13  C16  H12  107.94  3.000
 K87  H14  C16  C11  112.06  3.000
 K87  H13  C16  C11  110.04  3.000
 K87  H12  C16  C11  111.31  3.000
 K87  H16  C17  H15  107.99  3.000
 K87  H16  C17  C20  111.57  3.000
 K87  H15  C17  C20  111.38  3.000
 K87  H16  C17  O4   109.66  3.000
 K87  H15  C17  O4   110.02  3.000
 K87  C20  C17  O4   106.23  3.000
 K87  O5   C18  C21  125.40  3.000
 K87  O5   C18  C12  115.85  3.000
 K87  C21  C18  C12  118.75  3.000
 K87  H17  C19  C22  119.15  3.000
 K87  H17  C19  C12  120.98  3.000
 K87  C22  C19  C12  119.87  3.000
 K87  C23  N4   C13  116.82  3.000
 K87  C24  N5   C13  116.83  3.000
 K87  H19  C20  H18  106.41  3.000
 K87  H19  C20  C25  109.28  3.000
 K87  H18  C20  C25  108.67  3.000
 K87  H19  C20  C17  110.34  3.000
 K87  H18  C20  C17  110.47  3.000
 K87  C25  C20  C17  111.52  3.000
 K87  H20  C21  C26  119.05  3.000
 K87  H20  C21  C18  120.56  3.000
 K87  C26  C21  C18  120.38  3.000
 K87  C27  O5   C18  118.21  3.000
 K87  H21  C22  C26  120.65  3.000
 K87  H21  C22  C19  119.50  3.000
 K87  C26  C22  C19  119.85  3.000
 K87  H22  C23  C28  120.99  3.000
 K87  H22  C23  N4   116.89  3.000
 K87  C28  C23  N4   122.12  3.000
 K87  H23  C24  C28  121.07  3.000
 K87  H23  C24  N5   116.82  3.000
 K87  C28  C24  N5   122.10  3.000
 K87  O6   C25  N6   122.93  3.000
 K87  O6   C25  C20  122.73  3.000
 K87  N6   C25  C20  114.34  3.000
 K87  H24  C26  C22  120.40  3.000
 K87  H24  C26  C21  119.25  3.000
 K87  C22  C26  C21  120.35  3.000
 K87  H27  C27  H26  108.85  3.000
 K87  H27  C27  H25  108.81  3.000
 K87  H26  C27  H25  108.79  3.000
 K87  H27  C27  O5   111.97  3.000
 K87  H26  C27  O5   111.90  3.000
 K87  H25  C27  O5   106.42  3.000
 K87  H28  C28  C24  121.89  3.000
 K87  H28  C28  C23  121.90  3.000
 K87  C24  C28  C23  116.21  3.000
 K87  H29  N6   C29  118.13  3.000
 K87  H29  N6   C25  118.39  3.000
 K87  C29  N6   C25  123.15  3.000
 K87  C31  C29  C30  121.78  3.000
 K87  C30  C29  N6   119.60  3.000
 K87  C31  C29  N6   118.61  3.000
 K87  C33  C30  C32  120.47  3.000
 K87  C32  C30  C29  118.16  3.000
 K87  C33  C30  C29  121.38  3.000
 K87  C35  C31  C34  120.76  3.000
 K87  C34  C31  C29  118.43  3.000
 K87  C35  C31  C29  120.82  3.000
 K87  H30  C32  C36  119.82  3.000
 K87  H30  C32  C30  119.27  3.000
 K87  C36  C32  C30  120.91  3.000
 K87  H33  C33  H32  108.04  3.000
 K87  H33  C33  H31  107.12  3.000
 K87  H32  C33  H31  107.58  3.000
 K87  H33  C33  C30  111.74  3.000
 K87  H32  C33  C30  110.79  3.000
 K87  H31  C33  C30  111.37  3.000
 K87  H34  C34  C36  119.95  3.000
 K87  H34  C34  C31  119.39  3.000
 K87  C36  C34  C31  120.66  3.000
 K87  H37  C35  H36  107.78  3.000
 K87  H37  C35  H35  106.95  3.000
 K87  H36  C35  H35  107.54  3.000
 K87  H37  C35  C31  111.69  3.000
 K87  H36  C35  C31  110.72  3.000
 K87  H35  C35  C31  111.93  3.000
 K87  H38  C36  C34  119.96  3.000
 K87  H38  C36  C32  119.98  3.000
 K87  C34  C36  C32  120.06  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
 K87  CONST_01  C8   C6   C3   C1      0.00   0.0  0
 K87  CONST_02  C8   C5   C2   C1      0.00   0.0  0
 K87  CONST_03  C6   C3   C1   C2      0.00   0.0  0
 K87  CONST_04  C6   C8   C5   C2      0.00   0.0  0
 K87  CONST_05  C5   C2   C1   C3      0.00   0.0  0
 K87  CONST_06  C5   C8   C6   C3      0.00   0.0  0
 K87  CONST_07  N3   C9   C7   C4      0.00   0.0  0
 K87  CONST_08  N3   C10  N2   C4      0.00   0.0  0
 K87  CONST_09  C13  C10  N2   C4    180.00   0.0  0
 K87  CONST_10  C10  N3   C9   C7      0.00   0.0  0
 K87  CONST_11  C10  N2   C4   C7      0.00   0.0  0
 K87  CONST_12  C9   N3   C10  N2      0.00   0.0  0
 K87  CONST_13  N5   C13  C10  N2      0.00   0.0  0
 K87  CONST_14  N4   C13  C10  N2    180.00   0.0  0
 K87  CONST_15  C9   C7   C4   N2      0.00   0.0  0
 K87  CONST_16  C13  C10  N3   C9    180.00   0.0  0
 K87  CONST_17  C24  N5   C13  C10   180.00   0.0  0
 K87  CONST_18  C23  N4   C13  C10   180.00   0.0  0
 K87  CONST_19  N5   C13  C10  N3    180.00   0.0  0
 K87  CONST_20  N4   C13  C10  N3      0.00   0.0  0
 K87  CONST_21  C26  C22  C19  C12     0.00   0.0  0
 K87  CONST_22  C26  C21  C18  C12     0.00   0.0  0
 K87  CONST_23  C28  C24  N5   C13     0.00   0.0  0
 K87  CONST_24  C28  C23  N4   C13     0.00   0.0  0
 K87  CONST_25  C22  C26  C21  C18     0.00   0.0  0
 K87  CONST_26  C22  C19  C12  C18     0.00   0.0  0
 K87  CONST_27  C21  C26  C22  C19     0.00   0.0  0
 K87  CONST_28  C21  C18  C12  C19     0.00   0.0  0
 K87  CONST_29  C24  N5   C13  N4      0.00   0.0  0
 K87  CONST_30  C24  C28  C23  N4      0.00   0.0  0
 K87  CONST_31  C23  C28  C24  N5      0.00   0.0  0
 K87  CONST_32  C23  N4   C13  N5      0.00   0.0  0
 K87  CONST_33  C36  C34  C31  C29     0.00   0.0  0
 K87  CONST_34  C36  C32  C30  C29     0.00   0.0  0
 K87  CONST_35  C34  C31  C29  C30     0.00   0.0  0
 K87  CONST_36  C34  C36  C32  C30     0.00   0.0  0
 K87  CONST_37  C32  C30  C29  C31     0.00   0.0  0
 K87  CONST_38  C32  C36  C34  C31     0.00   0.0  0
 K87  CONST_39  C6   C3   C1   S1    180.00   0.0  0
 K87  CONST_40  C5   C2   C1   S1    180.00   0.0  0
 K87  CONST_41  C9   C7   C4   N1    180.00   0.0  0
 K87  CONST_42  C10  N2   C4   N1    180.00   0.0  0
 K87  CONST_43  C11  C8   C5   C2    180.00   0.0  0
 K87  CONST_44  C11  C8   C6   C3    180.00   0.0  0
 K87  CONST_45  O4   C9   C7   C4    180.00   0.0  0
 K87  CONST_46  O3   C7   C4   N2    180.00   0.0  0
 K87  CONST_47  C22  C19  C12  O3    180.00   0.0  0
 K87  CONST_48  C21  C18  C12  O3    180.00   0.0  0
 K87  CONST_49  N3   C9   C7   O3    180.00   0.0  0
 K87  CONST_50  O4   C9   N3   C10   180.00   0.0  0
 K87  CONST_51  O5   C18  C12  C19   180.00   0.0  0
 K87  CONST_52  C26  C21  C18  O5    180.00   0.0  0
 K87  CONST_53  C34  C31  C29  N6    180.00   0.0  0
 K87  CONST_54  C32  C30  C29  N6    180.00   0.0  0
 K87  CONST_55  C35  C31  C29  C30   180.00   0.0  0
 K87  CONST_56  C33  C30  C29  C31   180.00   0.0  0
 K87  CONST_57  C36  C32  C30  C33   180.00   0.0  0
 K87  CONST_58  C36  C34  C31  C35   180.00   0.0  0
 K87  CONST_59  H5   C6   C3   C1    180.00   0.0  0
 K87  CONST_60  H4   C5   C2   C1    180.00   0.0  0
 K87  CONST_61  H3   C3   C1   C2    180.00   0.0  0
 K87  CONST_62  H2   C2   C1   C3    180.00   0.0  0
 K87  CONST_63  H21  C22  C19  C12   180.00   0.0  0
 K87  CONST_64  H20  C21  C18  C12   180.00   0.0  0
 K87  CONST_65  H23  C24  N5   C13   180.00   0.0  0
 K87  CONST_66  H22  C23  N4   C13   180.00   0.0  0
 K87  CONST_67  H24  C26  C21  C18   180.00   0.0  0
 K87  CONST_68  H17  C19  C12  C18   180.00   0.0  0
 K87  CONST_69  H28  C28  C23  N4    180.00   0.0  0
 K87  CONST_70  H34  C34  C31  C29   180.00   0.0  0
 K87  CONST_71  H30  C32  C30  C29   180.00   0.0  0
 K87  CONST_72  H38  C36  C32  C30   180.00   0.0  0
 K87  CONST_77  H1   N1   C4   C7      0.00   0.0  0
 K87  CONST_79  C29  N6   C25  C20   180.00   0.0  0
 K87  CONST_80  C29  N6   C25  O6      0.00   0.0  0
 K87  Var_01    C19  C12  O3   C7     -7.88  30.0  2
 K87  Var_02    C4   N1   S1   C1     49.53  30.0  1
 K87  Var_03    C3   C1   S1   N1    -95.06  30.0  2
 K87  Var_04    C15  C11  C8   C5    120.90  30.0  2
 K87  Var_05    H35  C35  C31  C29    62.67  30.0  2
 K87  Var_06    H31  C33  C30  C29    72.06  30.0  2
 K87  Var_07    C20  C17  O4   C9   -175.97  30.0  1
 K87  Var_08    H9   C15  C11  C8     59.74  30.0  3
 K87  Var_09    H6   C14  C11  C8     60.64  30.0  3
 K87  Var_10    H12  C16  C11  C8     59.57  30.0  3
 K87  Var_11    H25  C27  O5   C18  -179.63  30.0  3
 K87  Var_12    C25  C20  C17  O4   -178.91  30.0  3
 K87  Var_13    N6   C25  C20  C17  -174.54  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
 K87  plan-1  S1   0.020
 K87  plan-1  C1   0.020
 K87  plan-1  C2   0.020
 K87  plan-1  C3   0.020
 K87  plan-1  C5   0.020
 K87  plan-1  C6   0.020
 K87  plan-1  C8   0.020
 K87  plan-1  C11  0.020
 K87  plan-1  H2   0.020
 K87  plan-1  H3   0.020
 K87  plan-1  H4   0.020
 K87  plan-1  H5   0.020
 K87  plan-2  N1   0.020
 K87  plan-2  C4   0.020
 K87  plan-2  C7   0.020
 K87  plan-2  N2   0.020
 K87  plan-2  C9   0.020
 K87  plan-2  O3   0.020
 K87  plan-2  C10  0.020
 K87  plan-2  N3   0.020
 K87  plan-2  O4   0.020
 K87  plan-2  C13  0.020
 K87  plan-3  O3   0.020
 K87  plan-3  C12  0.020
 K87  plan-3  C18  0.020
 K87  plan-3  C19  0.020
 K87  plan-3  C21  0.020
 K87  plan-3  O5   0.020
 K87  plan-3  C22  0.020
 K87  plan-3  C26  0.020
 K87  plan-3  H17  0.020
 K87  plan-3  H20  0.020
 K87  plan-3  H21  0.020
 K87  plan-3  H24  0.020
 K87  plan-4  C10  0.020
 K87  plan-4  C13  0.020
 K87  plan-4  N4   0.020
 K87  plan-4  N5   0.020
 K87  plan-4  C23  0.020
 K87  plan-4  C24  0.020
 K87  plan-4  C28  0.020
 K87  plan-4  H22  0.020
 K87  plan-4  H23  0.020
 K87  plan-4  H28  0.020
 K87  plan-5  N6   0.020
 K87  plan-5  C29  0.020
 K87  plan-5  C30  0.020
 K87  plan-5  C31  0.020
 K87  plan-5  C32  0.020
 K87  plan-5  C33  0.020
 K87  plan-5  C34  0.020
 K87  plan-5  C35  0.020
 K87  plan-5  C36  0.020
 K87  plan-5  H30  0.020
 K87  plan-5  H34  0.020
 K87  plan-5  H38  0.020
 K87  plan-6  C20  0.020
 K87  plan-6  C25  0.020
 K87  plan-6  N6   0.020
 K87  plan-6  O6   0.020
 K87  plan-6  C29  0.020
 K87  plan-6  H29  0.020
 K87  plan-7  S1   0.020
 K87  plan-7  N1   0.020
 K87  plan-7  C4   0.020
 K87  plan-7  H1   0.020

