# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:44:47 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5OCOc5c4
#
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
 K2E  K2E  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  82  42  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K2E
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
 K2E  C1    C  CH2   0   0.063   1.4923  -4.2209   0.1391
 K2E  O1    O  O     0  -0.471   0.5811  -4.3672  -0.9449
 K2E  C2    C  CR56  0   0.322  -0.4802  -3.5875  -0.6709
 K2E  O2    O  O     0  -0.482   0.8237  -3.4616   1.1401
 K2E  C3    C  CR56  0   0.323  -0.3359  -3.0335   0.5941
 K2E  C4    C  CR16  0  -0.342  -1.2785  -2.2009   1.1389
 K2E  C5    C  CR6   0  -0.226  -2.3974  -1.9328   0.3365
 K2E  C6    C  CR16  0  -0.232  -2.5563  -2.4910  -0.9220
 K2E  C7    C  CR16  0  -0.331  -1.5830  -3.3393  -1.4523
 K2E  S8    S  S     0   1.382  -3.6216  -0.7827   0.9095
 K2E  O9    O  OS    0  -0.642  -4.9223  -1.3620   0.6170
 K2E  O10   O  OS    0  -0.653  -3.2796  -0.4513   2.2850
 K2E  N11   N  N     0  -0.577  -3.4775   0.5946   0.0178
 K2E  C12   C  CH2   0  -0.323  -4.2785   0.7943  -1.1988
 K2E  C13   C  CH1   0  -0.196  -5.3968   1.8397  -1.0798
 K2E  C14   C  CH2   0  -0.413  -6.5182   1.4185  -0.1255
 K2E  C15   C  CH2   0  -0.451  -4.9054   3.2517  -0.7459
 K2E  C16   C  CH2   0  -0.353  -2.2900   1.4175   0.2412
 K2E  C17   C  CH1   0   0.018  -1.0133   0.9580  -0.4669
 K2E  C18   C  CH3   0  -0.670  -3.9938   3.8743  -1.7953
 K2E  O18   O  OH1   0  -0.652  -1.1050   0.9834  -1.8727
 K2E  C19   C  CH1   0  -0.087   0.2140   1.7218   0.0545
 K2E  C20   C  CH3   0  -0.671  -7.4209   0.3218  -0.6747
 K2E  N20   N  NH1   0  -0.660   1.4069   1.0549  -0.4053
 K2E  C21   C  C     0   0.761   2.3864   0.6448   0.4180
 K2E  O22   O  O     0  -0.509   2.4136   0.7918   1.6221
 K2E  O23   O  O2    0  -0.490   3.3480   0.0182  -0.2735
 K2E  C24   C  CH1   0   0.019   4.4543  -0.4804   0.4685
 K2E  C25   C  CH2   0  -0.209   4.1107  -1.6452   1.4229
 K2E  O26   O  O2    0  -0.501   4.7437  -2.7992   0.9064
 K2E  C27   C  CH1   0   0.311   5.9077  -2.3703   0.2281
 K2E  O28   O  O2    0  -0.499   6.2753  -3.3005  -0.7204
 K2E  C29   C  CH2   0  -0.165   5.8218  -2.8925  -2.0147
 K2E  C30   C  CH2   0  -0.489   4.9097  -1.6934  -1.7904
 K2E  C31   C  CH1   0  -0.394   5.4636  -1.0999  -0.4915
 K2E  C32   C  CH2   0  -0.565   0.2286   3.2086  -0.3338
 K2E  C33   C  CR16  0  -0.303   2.6056   4.0317  -0.4580
 K2E  C34   C  CR16  0  -0.240   3.7121   4.6559   0.1027
 K2E  C35   C  CR16  0  -0.272   3.6385   5.1876   1.3831
 K2E  C36   C  CR16  0  -0.242   2.4512   5.0899   2.0974
 K2E  C37   C  CR16  0  -0.302   1.3498   4.4608   1.5343
 K2E  C38   C  CR6   0   0.160   1.4122   3.9241   0.2510
 K2E  H1    H  HCH2  0   0.257   1.7593  -5.2010   0.5341
 K2E  H1A   H  HCH2  0   0.233   2.3876  -3.6904  -0.1989
 K2E  H4    H  HCR6  0   0.303  -1.1553  -1.7702   2.1227
 K2E  H6    H  HCR6  0   0.284  -3.4336  -2.2800  -1.5182
 K2E  H7    H  HCR6  0   0.291  -1.7007  -3.7784  -2.4329
 K2E  H12   H  HCH2  0   0.261  -3.6017   1.0551  -2.0108
 K2E  H12A  H  HCH2  0   0.269  -4.7217  -0.1544  -1.4980
 K2E  H13   H  HCH1  0   0.218  -5.8274   1.8862  -2.0897
 K2E  H14   H  HCH2  0   0.212  -6.0974   1.1175   0.8378
 K2E  H14A  H  HCH2  0   0.219  -7.1359   2.2967   0.0843
 K2E  H15   H  HCH2  0   0.238  -5.7843   3.8938  -0.6449
 K2E  H15A  H  HCH2  0   0.223  -4.4297   3.2603   0.2399
 K2E  H16   H  HCH2  0   0.267  -2.5435   2.4323  -0.0603
 K2E  H16A  H  HCH2  0   0.284  -2.0966   1.4788   1.3128
 K2E  H17   H  HCH1  0   0.259  -0.8346  -0.0877  -0.2205
 K2E  H18   H  HCH3  0   0.239  -3.6755   4.8734  -1.4971
 K2E  H18A  H  HCH3  0   0.194  -3.0891   3.2921  -1.9782
 K2E  H18B  H  HCH3  0   0.232  -4.5089   3.9598  -2.7534
 K2E  HO18  H  HOH1  0   0.452  -1.2520   1.8860  -2.1753
 K2E  H19   H  HCH1  0   0.274   0.2035   1.6490   1.1436
 K2E  H20   H  HCH3  0   0.227  -6.8766  -0.5984  -0.8794
 K2E  H20A  H  HCH3  0   0.224  -8.2145   0.0783   0.0331
 K2E  H20B  H  HCH3  0   0.213  -7.8977   0.6416  -1.6036
 K2E  HN20  H  HNH1  0   0.396   1.5043   0.8867  -1.3952
 K2E  H24   H  HCH1  0   0.272   4.9079   0.3405   1.0264
 K2E  H25   H  HCH2  0   0.232   4.4819  -1.4121   2.4270
 K2E  H25A  H  HCH2  0   0.240   3.0421  -1.8427   1.5031
 K2E  H27   H  HCH1  0   0.231   6.7326  -2.2325   0.9395
 K2E  H29   H  HCH2  0   0.220   6.6902  -2.6279  -2.6245
 K2E  H29A  H  HCH2  0   0.235   5.3087  -3.7246  -2.4992
 K2E  H30   H  HCH2  0   0.264   4.9461  -0.9929  -2.6227
 K2E  H30A  H  HCH2  0   0.247   3.8742  -2.0163  -1.6779
 K2E  H31   H  HCH1  0   0.281   6.2994  -0.4287  -0.6945
 K2E  H32   H  HCH2  0   0.255   0.2460   3.3091  -1.4227
 K2E  H32A  H  HCH2  0   0.264  -0.6922   3.6821   0.0171
 K2E  H34   H  HCR6  0   0.252   4.6312   4.7302  -0.4647
 K2E  H35   H  HCR6  0   0.252   4.4980   5.6802   1.8191
 K2E  H36   H  HCR6  0   0.252   2.3804   5.5073   3.0938
 K2E  H37   H  HCR6  0   0.244   0.4274   4.3916   2.1001
 K2E  H33   H  HCR6  0   0.244   2.6713   3.6307  -1.4623

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
 K2E  C1   O1    single    1.424  0.020  1.424
 K2E  C1   O2    single    1.423  0.020  1.423
 K2E  O1   C2    single    1.345  0.020  1.345
 K2E  C2   C3    aromatic  1.388  0.020  1.388
 K2E  C2   C7    aromatic  1.374  0.020  1.374
 K2E  O2   C3    single    1.351  0.020  1.351
 K2E  C3   C4    aromatic  1.371  0.020  1.371
 K2E  C4   C5    aromatic  1.403  0.020  1.403
 K2E  C5   C6    aromatic  1.386  0.020  1.386
 K2E  C5   S8    single    1.775  0.020  1.775
 K2E  C6   C7    aromatic  1.396  0.020  1.396
 K2E  S8   O9    double    1.454  0.020  1.454
 K2E  S8   O10   double    1.456  0.020  1.456
 K2E  S8   N11   single    1.647  0.020  1.647
 K2E  N11  C12   single    1.470  0.020  1.470
 K2E  N11  C16   single    1.462  0.020  1.462
 K2E  C12  C13   single    1.535  0.020  1.535
 K2E  C13  C14   single    1.532  0.020  1.532
 K2E  C13  C15   single    1.532  0.020  1.532
 K2E  C14  C20   single    1.523  0.020  1.523
 K2E  C15  C18   single    1.523  0.020  1.523
 K2E  C16  C17   single    1.530  0.020  1.530
 K2E  C17  O18   single    1.409  0.020  1.409
 K2E  C17  C19   single    1.537  0.020  1.537
 K2E  C19  N20   single    1.442  0.020  1.442
 K2E  C19  C32   single    1.537  0.020  1.537
 K2E  N20  C21   single    1.344  0.020  1.344
 K2E  C21  O22   double    1.213  0.020  1.213
 K2E  C21  O23   single    1.340  0.020  1.340
 K2E  O23  C24   single    1.422  0.020  1.422
 K2E  C24  C25   single    1.545  0.020  1.545
 K2E  C24  C31   single    1.524  0.020  1.524
 K2E  C25  O26   single    1.414  0.020  1.414
 K2E  O26  C27   single    1.414  0.020  1.414
 K2E  C27  O28   single    1.378  0.020  1.378
 K2E  C27  C31   single    1.526  0.020  1.526
 K2E  O28  C29   single    1.431  0.020  1.431
 K2E  C29  C30   single    1.523  0.020  1.523
 K2E  C30  C31   single    1.532  0.020  1.532
 K2E  C32  C38   single    1.502  0.020  1.502
 K2E  C33  C34   aromatic  1.389  0.020  1.389
 K2E  C33  C38   aromatic  1.392  0.020  1.392
 K2E  C34  C35   aromatic  1.388  0.020  1.388
 K2E  C35  C36   aromatic  1.389  0.020  1.389
 K2E  C36  C37   aromatic  1.388  0.020  1.388
 K2E  C37  C38   aromatic  1.392  0.020  1.392
 K2E  C1   H1    single    0.970  0.020  1.090
 K2E  C1   H1A   single    0.970  0.020  1.090
 K2E  C4   H4    single    0.930  0.020  1.080
 K2E  C6   H6    single    0.930  0.020  1.080
 K2E  C7   H7    single    0.930  0.020  1.080
 K2E  C12  H12   single    0.970  0.020  1.090
 K2E  C12  H12A  single    0.970  0.020  1.090
 K2E  C13  H13   single    0.970  0.020  1.090
 K2E  C14  H14   single    0.970  0.020  1.090
 K2E  C14  H14A  single    0.970  0.020  1.090
 K2E  C15  H15   single    0.970  0.020  1.090
 K2E  C15  H15A  single    0.970  0.020  1.090
 K2E  C16  H16   single    0.970  0.020  1.090
 K2E  C16  H16A  single    0.970  0.020  1.090
 K2E  C17  H17   single    0.970  0.020  1.090
 K2E  C18  H18   single    0.970  0.020  1.090
 K2E  C18  H18A  single    0.970  0.020  1.090
 K2E  C18  H18B  single    0.970  0.020  1.090
 K2E  O18  HO18  single    0.850  0.020  0.980
 K2E  C19  H19   single    0.970  0.020  1.090
 K2E  C20  H20   single    0.970  0.020  1.090
 K2E  C20  H20A  single    0.970  0.020  1.090
 K2E  C20  H20B  single    0.970  0.020  1.090
 K2E  N20  HN20  single    0.860  0.020  1.020
 K2E  C24  H24   single    0.970  0.020  1.090
 K2E  C25  H25   single    0.970  0.020  1.090
 K2E  C25  H25A  single    0.970  0.020  1.090
 K2E  C27  H27   single    0.970  0.020  1.090
 K2E  C29  H29   single    0.970  0.020  1.090
 K2E  C29  H29A  single    0.970  0.020  1.090
 K2E  C30  H30   single    0.970  0.020  1.090
 K2E  C30  H30A  single    0.970  0.020  1.090
 K2E  C31  H31   single    0.970  0.020  1.090
 K2E  C32  H32   single    0.970  0.020  1.090
 K2E  C32  H32A  single    0.970  0.020  1.090
 K2E  C33  H33   single    0.930  0.020  1.080
 K2E  C34  H34   single    0.930  0.020  1.080
 K2E  C35  H35   single    0.930  0.020  1.080
 K2E  C36  H36   single    0.930  0.020  1.080
 K2E  C37  H37   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
 K2E  H1A   C1   H1    110.33  3.000
 K2E  H1A   C1   O2    110.06  3.000
 K2E  H1    C1   O2    109.87  3.000
 K2E  H1A   C1   O1    109.77  3.000
 K2E  H1    C1   O1    109.90  3.000
 K2E  O2    C1   O1    106.84  3.000
 K2E  C2    O1   C1    106.88  3.000
 K2E  C7    C2   C3    121.96  3.000
 K2E  C7    C2   O1    128.47  3.000
 K2E  C3    C2   O1    109.56  3.000
 K2E  C3    O2   C1    106.74  3.000
 K2E  C4    C3   O2    128.46  3.000
 K2E  C4    C3   C2    122.21  3.000
 K2E  O2    C3   C2    109.32  3.000
 K2E  H4    C4   C5    122.36  3.000
 K2E  H4    C4   C3    121.70  3.000
 K2E  C5    C4   C3    115.94  3.000
 K2E  S8    C5   C6    118.37  3.000
 K2E  S8    C5   C4    119.31  3.000
 K2E  C6    C5   C4    122.26  3.000
 K2E  H6    C6   C7    118.35  3.000
 K2E  H6    C6   C5    121.00  3.000
 K2E  C7    C6   C5    120.66  3.000
 K2E  H7    C7   C6    121.04  3.000
 K2E  H7    C7   C2    122.00  3.000
 K2E  C6    C7   C2    116.96  3.000
 K2E  N11   S8   O10   107.49  3.000
 K2E  N11   S8   O9    107.61  3.000
 K2E  O10   S8   O9    119.42  3.000
 K2E  N11   S8   C5    107.86  3.000
 K2E  O10   S8   C5    106.89  3.000
 K2E  O9    S8   C5    107.10  3.000
 K2E  C16   N11  C12   119.50  3.000
 K2E  C16   N11  S8    117.33  3.000
 K2E  C12   N11  S8    120.92  3.000
 K2E  H12A  C12  H12   104.88  3.000
 K2E  H12A  C12  C13   108.54  3.000
 K2E  H12   C12  C13   110.33  3.000
 K2E  H12A  C12  N11   109.31  3.000
 K2E  H12   C12  N11   108.12  3.000
 K2E  C13   C12  N11   115.16  3.000
 K2E  H13   C13  C15   106.68  3.000
 K2E  H13   C13  C14   107.30  3.000
 K2E  C15   C13  C14   110.64  3.000
 K2E  H13   C13  C12   104.06  3.000
 K2E  C15   C13  C12   114.26  3.000
 K2E  C14   C13  C12   113.22  3.000
 K2E  H14A  C14  H14   105.63  3.000
 K2E  H14A  C14  C20   108.21  3.000
 K2E  H14   C14  C20   110.34  3.000
 K2E  H14A  C14  C13   108.19  3.000
 K2E  H14   C14  C13   110.05  3.000
 K2E  C20   C14  C13   114.04  3.000
 K2E  H15A  C15  H15   105.16  3.000
 K2E  H15A  C15  C18   110.92  3.000
 K2E  H15   C15  C18   107.75  3.000
 K2E  H15A  C15  C13   110.06  3.000
 K2E  H15   C15  C13   107.68  3.000
 K2E  C18   C15  C13   114.74  3.000
 K2E  H16A  C16  H16   105.13  3.000
 K2E  H16A  C16  C17   108.88  3.000
 K2E  H16   C16  C17   110.25  3.000
 K2E  H16A  C16  N11   109.01  3.000
 K2E  H16   C16  N11   107.05  3.000
 K2E  C17   C16  N11   115.97  3.000
 K2E  H17   C17  C19   105.63  3.000
 K2E  H17   C17  O18   104.70  3.000
 K2E  C19   C17  O18   112.43  3.000
 K2E  H17   C17  C16   108.70  3.000
 K2E  C19   C17  C16   111.10  3.000
 K2E  O18   C17  C16   113.70  3.000
 K2E  H18B  C18  H18A  106.62  3.000
 K2E  H18B  C18  H18   107.83  3.000
 K2E  H18A  C18  H18   107.02  3.000
 K2E  H18B  C18  C15   110.76  3.000
 K2E  H18A  C18  C15   113.18  3.000
 K2E  H18   C18  C15   111.15  3.000
 K2E  HO18  O18  C17   109.89  3.000
 K2E  H19   C19  C32   108.47  3.000
 K2E  H19   C19  N20   107.18  3.000
 K2E  C32   C19  N20   111.04  3.000
 K2E  H19   C19  C17   107.31  3.000
 K2E  C32   C19  C17   113.75  3.000
 K2E  N20   C19  C17   108.82  3.000
 K2E  H20B  C20  H20A  107.44  3.000
 K2E  H20B  C20  H20   107.81  3.000
 K2E  H20A  C20  H20   107.28  3.000
 K2E  H20B  C20  C14   110.78  3.000
 K2E  H20A  C20  C14   110.97  3.000
 K2E  H20   C20  C14   112.34  3.000
 K2E  HN20  N20  C21   118.68  3.000
 K2E  HN20  N20  C19   118.03  3.000
 K2E  C21   N20  C19   123.29  3.000
 K2E  O23   C21  O22   123.55  3.000
 K2E  O23   C21  N20   110.47  3.000
 K2E  O22   C21  N20   125.97  3.000
 K2E  C24   O23  C21   116.93  3.000
 K2E  H24   C24  C31   110.63  3.000
 K2E  H24   C24  C25   110.11  3.000
 K2E  C31   C24  C25   103.30  3.000
 K2E  H24   C24  O23   109.04  3.000
 K2E  C31   C24  O23   109.21  3.000
 K2E  C25   C24  O23   114.43  3.000
 K2E  H25A  C25  H25   107.66  3.000
 K2E  H25A  C25  O26   108.54  3.000
 K2E  H25   C25  O26   110.90  3.000
 K2E  H25A  C25  C24   113.60  3.000
 K2E  H25   C25  C24   109.30  3.000
 K2E  O26   C25  C24   106.87  3.000
 K2E  C27   O26  C25   107.23  3.000
 K2E  H27   C27  C31   114.81  3.000
 K2E  H27   C27  O28   109.27  3.000
 K2E  C31   C27  O28   108.36  3.000
 K2E  H27   C27  O26   110.23  3.000
 K2E  C31   C27  O26   103.84  3.000
 K2E  O28   C27  O26   110.18  3.000
 K2E  C29   O28  C27   110.21  3.000
 K2E  H29A  C29  H29   108.08  3.000
 K2E  H29A  C29  C30   112.59  3.000
 K2E  H29   C29  C30   111.54  3.000
 K2E  H29A  C29  O28   109.47  3.000
 K2E  H29   C29  O28   108.76  3.000
 K2E  C30   C29  O28   106.32  3.000
 K2E  H30A  C30  H30   107.53  3.000
 K2E  H30A  C30  C31   111.76  3.000
 K2E  H30   C30  C31   112.76  3.000
 K2E  H30A  C30  C29   110.53  3.000
 K2E  H30   C30  C29   111.97  3.000
 K2E  C31   C30  C29   102.32  3.000
 K2E  H31   C31  C30   110.95  3.000
 K2E  H31   C31  C27   112.15  3.000
 K2E  C30   C31  C27   100.51  3.000
 K2E  H31   C31  C24   111.99  3.000
 K2E  C30   C31  C24   116.87  3.000
 K2E  C27   C31  C24   103.53  3.000
 K2E  H32A  C32  H32   107.05  3.000
 K2E  H32A  C32  C38   109.43  3.000
 K2E  H32   C32  C38   109.35  3.000
 K2E  H32A  C32  C19   109.27  3.000
 K2E  H32   C32  C19   109.91  3.000
 K2E  C38   C32  C19   111.72  3.000
 K2E  H33   C33  C38   119.69  3.000
 K2E  H33   C33  C34   119.49  3.000
 K2E  C38   C33  C34   120.81  3.000
 K2E  H34   C34  C35   120.14  3.000
 K2E  H34   C34  C33   119.71  3.000
 K2E  C35   C34  C33   120.15  3.000
 K2E  H35   C35  C36   120.24  3.000
 K2E  H35   C35  C34   120.24  3.000
 K2E  C36   C35  C34   119.51  3.000
 K2E  H36   C36  C37   119.76  3.000
 K2E  H36   C36  C35   120.13  3.000
 K2E  C37   C36  C35   120.11  3.000
 K2E  H37   C37  C38   119.63  3.000
 K2E  H37   C37  C36   119.49  3.000
 K2E  C38   C37  C36   120.87  3.000
 K2E  C37   C38  C33   118.55  3.000
 K2E  C37   C38  C32   120.48  3.000
 K2E  C33   C38  C32   120.95  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
 K2E  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 K2E  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 K2E  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 K2E  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 K2E  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 K2E  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 K2E  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 K2E  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 K2E  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 K2E  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 K2E  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 K2E  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 K2E  CONST_13  S8   C5   C4   C3    180.00   0.0  0
 K2E  CONST_14  S8   C5   C6   C7    180.00   0.0  0
 K2E  CONST_15  C34  C33  C38  C32   180.00   0.0  0
 K2E  CONST_16  C36  C37  C38  C32   180.00   0.0  0
 K2E  CONST_17  H7   C7   C2   O1      0.00   0.0  0
 K2E  CONST_18  H4   C4   C3   C2    180.00   0.0  0
 K2E  CONST_19  H6   C6   C7   C2    180.00   0.0  0
 K2E  CONST_20  H35  C35  C34  C33   180.00   0.0  0
 K2E  CONST_21  H37  C37  C38  C33   180.00   0.0  0
 K2E  CONST_22  H36  C36  C35  C34   180.00   0.0  0
 K2E  CONST_23  H33  C33  C34  C35   180.00   0.0  0
 K2E  CONST_24  H34  C34  C35  C36   180.00   0.0  0
 K2E  Var_01    C3   C2   O1   C1     -4.87  30.0  1
 K2E  Var_02    C2   C3   O2   C1      5.11  30.0  1
 K2E  Var_03    O2   C1   O1   C2      7.87  30.0  1
 K2E  Var_04    C30  C29  O28  C27    -9.05  30.0  1
 K2E  Var_05    C31  C30  C29  O28    27.57  30.0  1
 K2E  Var_06    H25  C25  O26  C27   -89.39  30.0  1
 K2E  Var_07    O9   S8   C5   C4   -136.92  30.0  2
 K2E  Var_08    C33  C38  C32  C19    91.53  30.0  2
 K2E  Var_09    C12  N11  S8   C5     92.74  30.0  3
 K2E  Var_10    C13  C12  N11  S8    108.40  30.0  3
 K2E  Var_11    C17  C16  N11  S8     80.73  30.0  3
 K2E  Var_12    C14  C13  C12  N11   -67.25  30.0  3
 K2E  Var_13    C20  C14  C13  C12   -72.88  30.0  3
 K2E  Var_14    C18  C15  C13  C12    62.45  30.0  3
 K2E  Var_15    O22  C21  N20  C19    -1.19  30.0  2
 K2E  Var_16    H20  C20  C14  C13    61.30  30.0  3
 K2E  Var_17    H18  C18  C15  C13  -179.71  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
 K2E  chir_01  C17  C16  O18  C19  negativ
 K2E  chir_02  C19  N20  C32  C17  negativ
 K2E  chir_03  C24  O23  C31  C25  positiv
 K2E  chir_04  C27  O26  O28  C31  negativ
 K2E  chir_05  C31  C30  C27  C24  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
 K2E  plan-1  C32  0.020
 K2E  plan-1  C33  0.020
 K2E  plan-1  C34  0.020
 K2E  plan-1  C35  0.020
 K2E  plan-1  C36  0.020
 K2E  plan-1  C37  0.020
 K2E  plan-1  C38  0.020
 K2E  plan-1  H34  0.020
 K2E  plan-1  H35  0.020
 K2E  plan-1  H36  0.020
 K2E  plan-1  H37  0.020
 K2E  plan-1  H33  0.020
 K2E  plan-2  O1   0.020
 K2E  plan-2  C2   0.020
 K2E  plan-2  O2   0.020
 K2E  plan-2  C3   0.020
 K2E  plan-2  C4   0.020
 K2E  plan-2  C5   0.020
 K2E  plan-2  C6   0.020
 K2E  plan-2  C7   0.020
 K2E  plan-2  S8   0.020
 K2E  plan-2  H4   0.020
 K2E  plan-2  H6   0.020
 K2E  plan-2  H7   0.020
 K2E  plan-3  N20  0.020
 K2E  plan-3  C21  0.020
 K2E  plan-3  O22  0.020
 K2E  plan-3  O23  0.020

