# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 11:30:52 2020
#   Inital geometry file: a 257 line input string
#   Ligand name: "6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4)c6ccccc6C3(C)C
#
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
 HKW  HKW  "6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide"
  ligand  108  53  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HKW
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
 HKW  C1   C  CR56  0   0.401   -4.1485   6.0322   0.4398
 HKW  C2   C  CR56  0   0.125   -5.3843   6.0031  -0.1866
 HKW  C3   C  CR5   0  -0.309   -5.8602   4.5768  -0.2756
 HKW  C4   C  CR5   0   0.546   -4.6968   3.8340   0.3707
 HKW  C5   C  CH3   0  -0.629   -6.0492   4.1746  -1.7435
 HKW  C7   C  CH3   0  -0.628   -7.1564   4.4035   0.5295
 HKW  C9   C  CR16  0  -0.322   -3.4548   7.2086   0.6599
 HKW  C10  C  CR16  0  -0.263   -4.0563   8.3874   0.2278
 HKW  C11  C  CR16  0  -0.256   -5.2970   8.3764  -0.3989
 HKW  C12  C  CR16  0  -0.335   -5.9725   7.1754  -0.6121
 HKW  C13  C  C1    0  -0.429   -4.5340   2.4664   0.5387
 HKW  C14  C  C1    0  -0.192   -5.4707   1.4925   0.2136
 HKW  C15  C  C1    0  -0.271   -5.2642   0.1342   0.4119
 HKW  C16  C  C1    0  -0.186   -6.2417  -0.8041   0.1145
 HKW  C17  C  C1    0  -0.444   -6.0768  -2.1713   0.3108
 HKW  C18  C  CR5   0   0.551   -7.0281  -3.1476   0.0584
 HKW  C19  C  CR5   0  -0.309   -8.4433  -2.9902  -0.4802
 HKW  C20  C  CR56  0   0.124   -8.9034  -4.4243  -0.5174
 HKW  N1   N  NR5   1  -0.576   -3.7810   4.7258   0.7762
 HKW  C21  C  CR56  0   0.397   -7.8865  -5.2429  -0.0481
 HKW  N22  N  NR5   0  -0.571   -6.7881  -4.4459   0.2900
 HKW  C23  C  CR16  0  -0.331  -10.1024  -4.9727  -0.9219
 HKW  C24  C  CR16  0  -0.259  -10.2654  -6.3552  -0.8464
 HKW  C25  C  CR16  0  -0.260   -9.2375  -7.1612  -0.3724
 HKW  C26  C  CR16  0  -0.326   -8.0231  -6.6173   0.0360
 HKW  C27  C  CH3   0  -0.560   -5.5424  -4.9619   0.8132
 HKW  C28  C  CH3   0  -0.624   -9.3198  -2.1796   0.4853
 HKW  C29  C  CH3   0  -0.626   -8.4559  -2.3890  -1.8915
 HKW  C31  C  CH1   0   0.042   10.1513  -1.4436   0.0727
 HKW  C32  C  CH2   0  -0.518   11.3151  -1.6780  -0.8857
 HKW  C33  C  CH1   0   0.046   12.0584  -2.9684  -0.5699
 HKW  C34  C  CH1   0   0.021   11.0940  -4.1446  -0.6121
 HKW  C35  C  CH1   0   0.068    9.9351  -3.9424   0.3603
 HKW  C36  C  CH1   0  -0.336    9.1970  -2.6384   0.0580
 HKW  O39  O  OH1   0  -0.681   13.0817  -3.2369  -1.5082
 HKW  O50  O  OH1   0  -0.681   11.7214  -5.3557  -0.2556
 HKW  O51  O  OH1   0  -0.676    9.0079  -5.0001   0.2602
 HKW  N53  N  NR5   0  -0.257    7.2455  -1.2742   0.7189
 HKW  N54  N  N     0  -0.092    7.3659  -0.1691   1.4330
 HKW  N55  N  N     0  -0.310    6.5936   0.7248   0.9196
 HKW  C56  C  CR5   0   0.144    5.9571   0.2011  -0.1509
 HKW  C57  C  CR15  0  -0.083    6.3744  -1.0967  -0.2891
 HKW  C63  C  CH2   0  -0.370    4.9635   0.9640  -0.9599
 HKW  N24  N  NH1   0  -0.622    3.7870   1.2970  -0.1898
 HKW  C65  C  C     0   0.547    3.3903   2.5512   0.0884
 HKW  C66  C  CH2   0  -0.567    2.1571   2.6563   0.9574
 HKW  O67  O  O     0  -0.503    3.9642   3.5474  -0.3320
 HKW  H2   H  HCH3  0   0.252   -6.8080   4.8119  -2.1984
 HKW  H3   H  HCH3  0   0.248   -5.1257   4.2928  -2.3102
 HKW  H4   H  HCH3  0   0.247   -6.3802   3.1427  -1.8469
 HKW  H5   H  HCH3  0   0.254   -7.9296   5.0514   0.1160
 HKW  H6   H  HCH3  0   0.246   -7.5291   3.3816   0.4880
 HKW  H7   H  HCH3  0   0.250   -7.0122   4.6729   1.5755
 HKW  H8   H  HCR6  0   0.275   -2.4869   7.2288   1.1430
 HKW  H9   H  HCR6  0   0.266   -3.5438   9.3273   0.3836
 HKW  H10  H  HCR6  0   0.262   -5.7410   9.3075  -0.7240
 HKW  H11  H  HCR6  0   0.258   -6.9373   7.1694  -1.1052
 HKW  H12  H  H     0   0.267   -3.6055   2.1131   0.9709
 HKW  H13  H  H     0   0.268   -6.4267   1.7813  -0.2064
 HKW  H14  H  H     0   0.258   -4.3178  -0.2022   0.8236
 HKW  H15  H  H     0   0.264   -7.1748  -0.4228  -0.2838
 HKW  H16  H  H     0   0.279   -5.1187  -2.4920   0.7026
 HKW  H17  H  HCR6  0   0.256  -10.9068  -4.3505  -1.2950
 HKW  H18  H  HCR6  0   0.262  -11.1981  -6.8032  -1.1614
 HKW  H19  H  HCR6  0   0.266   -9.3778  -8.2326  -0.3194
 HKW  H20  H  HCR6  0   0.278   -7.2315  -7.2594   0.3985
 HKW  H21  H  HCH3  0   0.285   -5.6369  -6.0254   1.0007
 HKW  H22  H  HCH3  0   0.274   -4.7326  -4.8041   0.1017
 HKW  H23  H  HCH3  0   0.273   -5.2936  -4.4716   1.7527
 HKW  H24  H  HCH3  0   0.246   -9.0013  -1.1402   0.5482
 HKW  H25  H  HCH3  0   0.251  -10.3521  -2.1899   0.1357
 HKW  H26  H  HCH3  0   0.249   -9.2989  -2.6026   1.4894
 HKW  H27  H  HCH3  0   0.251   -7.8244  -2.9595  -2.5718
 HKW  H28  H  HCH3  0   0.250   -9.4739  -2.4032  -2.2814
 HKW  H29  H  HCH3  0   0.244   -8.1166  -1.3547  -1.8968
 HKW  H33  H  HCH1  0   0.233    9.6038  -0.5582  -0.2753
 HKW  H34  H  HCH2  0   0.235   10.9287  -1.7187  -1.9090
 HKW  H35  H  HCH2  0   0.250   12.0006  -0.8258  -0.8443
 HKW  H36  H  HCH1  0   0.207   12.4787  -2.9047   0.4428
 HKW  H37  H  HCH1  0   0.203   10.6738  -4.2078  -1.6303
 HKW  H38  H  HCH1  0   0.211   10.3471  -3.8926   1.3797
 HKW  H39  H  HCH1  0   0.258    8.7949  -2.7111  -0.9604
 HKW  H41  H  HOH1  0   0.454   13.8174  -2.6425  -1.3333
 HKW  H42  H  HOH1  0   0.453   12.4232  -5.5304  -0.8906
 HKW  H43  H  HOH1  0   0.451    9.4758  -5.8234   0.4338
 HKW  H46  H  HCR5  0   0.310    6.1211  -1.8722  -0.9924
 HKW  H47  H  HCH2  0   0.272    5.4009   1.8922  -1.3244
 HKW  H48  H  HCH2  0   0.268    4.6814   0.3764  -1.8354
 HKW  H49  H  HNH1  0   0.400    3.2550   0.5305   0.1891
 HKW  H50  H  HCH2  0   0.246    1.8053   1.6705   1.2700
 HKW  H51  H  HCH2  0   0.261    2.4428   3.1908   1.8681
 HKW  C6   C  CH2   0  -0.420    1.0236   3.4066   0.2616
 HKW  C8   C  CH2   0  -0.428   -0.1789   3.5777   1.1799
 HKW  C22  C  CH2   0  -0.437   -1.3788   4.1941   0.4745
 HKW  C37  C  CH2   0  -0.351   -2.5327   4.4122   1.4460
 HKW  H1   H  HCH2  0   0.234    1.3766   4.3856  -0.0702
 HKW  H52  H  HCH2  0   0.230    0.7241   2.8588  -0.6372
 HKW  H53  H  HCH2  0   0.224   -0.4702   2.6031   1.5849
 HKW  H54  H  HCH2  0   0.229    0.1076   4.1922   2.0397
 HKW  H55  H  HCH2  0   0.242   -1.1006   5.1458   0.0136
 HKW  H56  H  HCH2  0   0.240   -1.7016   3.5361  -0.3376
 HKW  C52  C  CH2   0  -0.278    8.0226  -2.4593   1.0223
 HKW  O37  O  OH1   0  -0.667   10.5935  -1.2603   1.4016
 HKW  H30  H  HCH2  0   0.286   -2.3119   5.2300   2.1324
 HKW  H31  H  HCH2  0   0.279   -2.6870   3.5326   2.0710
 HKW  H40  H  HOH1  0   0.454   11.1027  -0.4448   1.4422
 HKW  H44  H  HCH2  0   0.287    7.3526  -3.3146   0.9694
 HKW  H45  H  HCH2  0   0.278    8.3659  -2.3643   2.0507

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
 HKW  C25  C26  aromatic  1.392  0.020  1.392
 HKW  C25  C24  aromatic  1.390  0.020  1.390
 HKW  C26  C21  aromatic  1.384  0.020  1.384
 HKW  C24  C23  aromatic  1.394  0.020  1.394
 HKW  C27  N22  single    1.446  0.020  1.446
 HKW  C21  N22  single    1.398  0.020  1.398
 HKW  C21  C20  aromatic  1.387  0.020  1.387
 HKW  N22  C18  single    1.340  0.020  1.340
 HKW  C23  C20  aromatic  1.379  0.020  1.379
 HKW  C20  C19  single    1.507  0.020  1.507
 HKW  C18  C19  single    1.522  0.020  1.522
 HKW  C18  C17  double    1.386  0.020  1.386
 HKW  C29  C19  single    1.534  0.020  1.534
 HKW  C19  C28  single    1.535  0.020  1.535
 HKW  C17  C16  single    1.391  0.020  1.391
 HKW  O39  C33  single    1.414  0.020  1.414
 HKW  C32  C33  single    1.522  0.020  1.522
 HKW  C32  C31  single    1.526  0.020  1.526
 HKW  C33  C34  single    1.522  0.020  1.522
 HKW  C31  O37  single    1.412  0.020  1.412
 HKW  C31  C36  single    1.529  0.020  1.529
 HKW  C16  C15  double    1.387  0.020  1.387
 HKW  C15  C14  single    1.388  0.020  1.388
 HKW  C34  O50  single    1.410  0.020  1.410
 HKW  C34  C35  single    1.526  0.020  1.526
 HKW  C36  C35  single    1.529  0.020  1.529
 HKW  C36  C52  single    1.530  0.020  1.530
 HKW  C14  C13  double    1.390  0.020  1.390
 HKW  C35  O51  single    1.410  0.020  1.410
 HKW  C52  N53  single    1.449  0.020  1.449
 HKW  C13  C4   single    1.387  0.020  1.387
 HKW  C57  N53  aromatic  1.344  0.020  1.344
 HKW  C57  C56  aromatic  1.370  0.020  1.370
 HKW  N53  N54  aromatic  1.321  0.020  1.321
 HKW  C66  C65  single    1.512  0.020  1.512
 HKW  N24  C65  single    1.345  0.020  1.345
 HKW  N24  C63  single    1.445  0.020  1.445
 HKW  C5   C3   single    1.534  0.020  1.534
 HKW  C56  C63  single    1.491  0.020  1.491
 HKW  C56  N55  aromatic  1.351  0.020  1.351
 HKW  C4   C3   single    1.524  0.020  1.524
 HKW  C4   N1   double    1.341  0.020  1.341
 HKW  C65  O67  double    1.224  0.020  1.224
 HKW  N54  N55  aromatic  1.288  0.020  1.288
 HKW  C37  N1   single    1.451  0.020  1.451
 HKW  C3   C7   single    1.536  0.020  1.536
 HKW  C3   C2   single    1.506  0.020  1.506
 HKW  N1   C1   single    1.398  0.020  1.398
 HKW  C1   C2   aromatic  1.386  0.020  1.386
 HKW  C1   C9   aromatic  1.383  0.020  1.383
 HKW  C2   C12  aromatic  1.379  0.020  1.379
 HKW  C12  C11  aromatic  1.394  0.020  1.394
 HKW  C9   C10  aromatic  1.392  0.020  1.392
 HKW  C10  C11  aromatic  1.390  0.020  1.390
 HKW  C5   H2   single    0.970  0.020  1.090
 HKW  C5   H3   single    0.970  0.020  1.090
 HKW  C5   H4   single    0.970  0.020  1.090
 HKW  C7   H5   single    0.970  0.020  1.090
 HKW  C7   H6   single    0.970  0.020  1.090
 HKW  C7   H7   single    0.970  0.020  1.090
 HKW  C9   H8   single    0.930  0.020  1.080
 HKW  C10  H9   single    0.930  0.020  1.080
 HKW  C11  H10  single    0.930  0.020  1.080
 HKW  C12  H11  single    0.930  0.020  1.080
 HKW  C13  H12  single    0.930  0.020  1.080
 HKW  C14  H13  single    0.930  0.020  1.080
 HKW  C15  H14  single    0.930  0.020  1.080
 HKW  C16  H15  single    0.930  0.020  1.080
 HKW  C17  H16  single    0.930  0.020  1.080
 HKW  C23  H17  single    0.930  0.020  1.080
 HKW  C24  H18  single    0.930  0.020  1.080
 HKW  C25  H19  single    0.930  0.020  1.080
 HKW  C26  H20  single    0.930  0.020  1.080
 HKW  C27  H21  single    0.970  0.020  1.090
 HKW  C27  H22  single    0.970  0.020  1.090
 HKW  C27  H23  single    0.970  0.020  1.090
 HKW  C28  H24  single    0.970  0.020  1.090
 HKW  C28  H25  single    0.970  0.020  1.090
 HKW  C28  H26  single    0.970  0.020  1.090
 HKW  C29  H27  single    0.970  0.020  1.090
 HKW  C29  H28  single    0.970  0.020  1.090
 HKW  C29  H29  single    0.970  0.020  1.090
 HKW  C37  H30  single    0.970  0.020  1.090
 HKW  C37  H31  single    0.970  0.020  1.090
 HKW  C31  H33  single    0.970  0.020  1.090
 HKW  C32  H34  single    0.970  0.020  1.090
 HKW  C32  H35  single    0.970  0.020  1.090
 HKW  C33  H36  single    0.970  0.020  1.090
 HKW  C34  H37  single    0.970  0.020  1.090
 HKW  C35  H38  single    0.970  0.020  1.090
 HKW  C36  H39  single    0.970  0.020  1.090
 HKW  O37  H40  single    0.850  0.020  0.980
 HKW  O39  H41  single    0.850  0.020  0.980
 HKW  O50  H42  single    0.850  0.020  0.980
 HKW  O51  H43  single    0.850  0.020  0.980
 HKW  C52  H44  single    0.970  0.020  1.090
 HKW  C52  H45  single    0.970  0.020  1.090
 HKW  C57  H46  single    0.930  0.020  1.080
 HKW  C63  H47  single    0.970  0.020  1.090
 HKW  C63  H48  single    0.970  0.020  1.090
 HKW  N24  H49  single    0.860  0.020  1.020
 HKW  C66  H50  single    0.970  0.020  1.090
 HKW  C66  H51  single    0.970  0.020  1.090
 HKW  C66  C6   single    1.527  0.020  1.527
 HKW  C6   C8   single    1.523  0.020  1.523
 HKW  C8   C22  single    1.522  0.020  1.522
 HKW  C22  C37  single    1.524  0.020  1.524
 HKW  C6   H1   single    0.970  0.020  1.090
 HKW  C6   H52  single    0.970  0.020  1.090
 HKW  C8   H53  single    0.970  0.020  1.090
 HKW  C8   H54  single    0.970  0.020  1.090
 HKW  C22  H55  single    0.970  0.020  1.090
 HKW  C22  H56  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
 HKW  N1   C1   C9   128.64  3.000
 HKW  C9   C1   C2   122.48  3.000
 HKW  N1   C1   C2   108.87  3.000
 HKW  C12  C2   C3   130.70  3.000
 HKW  C12  C2   C1   120.14  3.000
 HKW  C3   C2   C1   109.17  3.000
 HKW  C7   C3   C5   111.61  3.000
 HKW  C7   C3   C4   111.53  3.000
 HKW  C5   C3   C4   111.84  3.000
 HKW  C7   C3   C2   110.03  3.000
 HKW  C4   C3   C2   101.26  3.000
 HKW  C5   C3   C2   110.11  3.000
 HKW  N1   C4   C13  122.60  3.000
 HKW  N1   C4   C3   108.99  3.000
 HKW  C13  C4   C3   128.41  3.000
 HKW  H4   C5   H3   108.12  3.000
 HKW  H4   C5   H2   107.63  3.000
 HKW  H3   C5   H2   108.02  3.000
 HKW  H4   C5   C3   112.14  3.000
 HKW  H3   C5   C3   111.40  3.000
 HKW  H2   C5   C3   109.37  3.000
 HKW  H7   C7   H6   108.30  3.000
 HKW  H7   C7   H5   108.12  3.000
 HKW  H6   C7   H5   107.49  3.000
 HKW  H7   C7   C3   111.32  3.000
 HKW  H6   C7   C3   112.02  3.000
 HKW  H5   C7   C3   109.43  3.000
 HKW  H8   C9   C10  120.62  3.000
 HKW  H8   C9   C1   122.38  3.000
 HKW  C10  C9   C1   117.00  3.000
 HKW  H9   C10  C11  119.64  3.000
 HKW  H9   C10  C9   119.10  3.000
 HKW  C11  C10  C9   121.26  3.000
 HKW  H10  C11  C12  119.78  3.000
 HKW  H10  C11  C10  119.68  3.000
 HKW  C12  C11  C10  120.54  3.000
 HKW  H11  C12  C11  120.39  3.000
 HKW  H11  C12  C2   121.03  3.000
 HKW  C11  C12  C2   118.58  3.000
 HKW  H12  C13  C14  116.26  3.000
 HKW  H12  C13  C4   118.05  3.000
 HKW  C14  C13  C4   125.68  3.000
 HKW  H13  C14  C15  116.58  3.000
 HKW  H13  C14  C13  119.91  3.000
 HKW  C15  C14  C13  123.50  3.000
 HKW  H14  C15  C16  119.08  3.000
 HKW  H14  C15  C14  119.15  3.000
 HKW  C16  C15  C14  121.76  3.000
 HKW  H15  C16  C17  119.98  3.000
 HKW  H15  C16  C15  116.58  3.000
 HKW  C17  C16  C15  123.43  3.000
 HKW  H16  C17  C18  117.65  3.000
 HKW  H16  C17  C16  116.54  3.000
 HKW  C18  C17  C16  125.81  3.000
 HKW  N22  C18  C19  109.13  3.000
 HKW  C19  C18  C17  129.01  3.000
 HKW  N22  C18  C17  121.86  3.000
 HKW  C29  C19  C28  111.53  3.000
 HKW  C28  C19  C20  110.10  3.000
 HKW  C29  C19  C20  110.35  3.000
 HKW  C28  C19  C18  111.27  3.000
 HKW  C29  C19  C18  111.94  3.000
 HKW  C20  C19  C18  101.20  3.000
 HKW  C23  C20  C21  120.12  3.000
 HKW  C23  C20  C19  130.64  3.000
 HKW  C21  C20  C19  109.24  3.000
 HKW  C37  N1   C4   125.69  3.000
 HKW  C37  N1   C1   122.62  3.000
 HKW  C4   N1   C1   111.66  3.000
 HKW  C26  C21  N22  128.97  3.000
 HKW  N22  C21  C20  108.74  3.000
 HKW  C26  C21  C20  122.29  3.000
 HKW  C27  N22  C21  124.10  3.000
 HKW  C21  N22  C18  111.69  3.000
 HKW  C27  N22  C18  124.21  3.000
 HKW  H17  C23  C24  120.09  3.000
 HKW  H17  C23  C20  121.22  3.000
 HKW  C24  C23  C20  118.70  3.000
 HKW  H18  C24  C25  119.80  3.000
 HKW  H18  C24  C23  119.73  3.000
 HKW  C25  C24  C23  120.47  3.000
 HKW  H19  C25  C26  119.06  3.000
 HKW  H19  C25  C24  119.68  3.000
 HKW  C26  C25  C24  121.25  3.000
 HKW  H20  C26  C25  120.32  3.000
 HKW  H20  C26  C21  122.52  3.000
 HKW  C25  C26  C21  117.16  3.000
 HKW  H23  C27  H22  109.17  3.000
 HKW  H23  C27  H21  108.21  3.000
 HKW  H22  C27  H21  108.65  3.000
 HKW  H23  C27  N22  110.39  3.000
 HKW  H22  C27  N22  110.63  3.000
 HKW  H21  C27  N22  109.72  3.000
 HKW  H26  C28  H25  108.06  3.000
 HKW  H26  C28  H24  108.16  3.000
 HKW  H25  C28  H24  107.73  3.000
 HKW  H26  C28  C19  111.32  3.000
 HKW  H25  C28  C19  109.51  3.000
 HKW  H24  C28  C19  111.91  3.000
 HKW  H29  C29  H28  107.56  3.000
 HKW  H29  C29  H27  108.29  3.000
 HKW  H28  C29  H27  108.12  3.000
 HKW  H29  C29  C19  111.98  3.000
 HKW  H28  C29  C19  109.37  3.000
 HKW  H27  C29  C19  111.38  3.000
 HKW  H33  C31  O37  110.48  3.000
 HKW  H33  C31  C36  108.42  3.000
 HKW  O37  C31  C36  107.81  3.000
 HKW  H33  C31  C32  107.77  3.000
 HKW  C36  C31  C32  110.48  3.000
 HKW  O37  C31  C32  111.84  3.000
 HKW  H35  C32  H34  106.58  3.000
 HKW  H35  C32  C33  110.26  3.000
 HKW  H34  C32  C33  109.56  3.000
 HKW  H35  C32  C31  109.53  3.000
 HKW  H34  C32  C31  108.89  3.000
 HKW  C33  C32  C31  111.87  3.000
 HKW  H36  C33  O39  110.24  3.000
 HKW  H36  C33  C34  108.23  3.000
 HKW  O39  C33  C34  107.07  3.000
 HKW  H36  C33  C32  109.20  3.000
 HKW  C34  C33  C32  109.88  3.000
 HKW  O39  C33  C32  112.13  3.000
 HKW  H37  C34  O50  110.71  3.000
 HKW  H37  C34  C35  107.84  3.000
 HKW  O50  C34  C35  106.89  3.000
 HKW  H37  C34  C33  108.14  3.000
 HKW  C35  C34  C33  111.17  3.000
 HKW  O50  C34  C33  112.02  3.000
 HKW  H38  C35  O51  110.23  3.000
 HKW  H38  C35  C36  108.98  3.000
 HKW  O51  C35  C36  107.95  3.000
 HKW  H38  C35  C34  108.18  3.000
 HKW  O51  C35  C34  110.78  3.000
 HKW  C36  C35  C34  110.71  3.000
 HKW  H39  C36  C52  108.14  3.000
 HKW  H39  C36  C35  107.69  3.000
 HKW  C52  C36  C35  110.24  3.000
 HKW  H39  C36  C31  106.82  3.000
 HKW  C52  C36  C31  112.42  3.000
 HKW  C35  C36  C31  111.30  3.000
 HKW  H41  O39  C33  108.39  3.000
 HKW  H42  O50  C34  108.28  3.000
 HKW  H43  O51  C35  108.00  3.000
 HKW  C57  N53  N54  110.74  3.000
 HKW  N54  N53  C52  121.46  3.000
 HKW  C57  N53  C52  127.77  3.000
 HKW  N55  N54  N53  108.08  3.000
 HKW  C56  N55  N54  109.23  3.000
 HKW  C63  C56  C57  129.26  3.000
 HKW  C63  C56  N55  123.06  3.000
 HKW  C57  C56  N55  107.66  3.000
 HKW  H46  C57  C56  132.54  3.000
 HKW  H46  C57  N53  123.17  3.000
 HKW  C56  C57  N53  104.29  3.000
 HKW  H48  C63  H47  107.11  3.000
 HKW  H48  C63  N24  109.94  3.000
 HKW  H47  C63  N24  108.00  3.000
 HKW  H48  C63  C56  109.39  3.000
 HKW  H47  C63  C56  110.49  3.000
 HKW  N24  C63  C56  111.79  3.000
 HKW  H49  N24  C65  118.45  3.000
 HKW  H49  N24  C63  117.08  3.000
 HKW  C65  N24  C63  124.43  3.000
 HKW  O67  C65  C66  121.54  3.000
 HKW  O67  C65  N24  123.35  3.000
 HKW  C66  C65  N24  115.11  3.000
 HKW  C6   C66  H51  109.45  3.000
 HKW  C6   C66  H50  109.55  3.000
 HKW  H51  C66  H50  106.67  3.000
 HKW  C6   C66  C65  112.18  3.000
 HKW  H51  C66  C65  107.42  3.000
 HKW  H50  C66  C65  111.37  3.000
 HKW  H52  C6   H1   106.71  3.000
 HKW  H52  C6   C8   109.60  3.000
 HKW  H1   C6   C8   109.73  3.000
 HKW  H52  C6   C66  109.35  3.000
 HKW  H1   C6   C66  109.81  3.000
 HKW  C8   C6   C66  111.51  3.000
 HKW  H54  C8   H53  106.18  3.000
 HKW  H54  C8   C22  110.05  3.000
 HKW  H53  C8   C22  108.79  3.000
 HKW  H54  C8   C6   109.27  3.000
 HKW  H53  C8   C6   109.46  3.000
 HKW  C22  C8   C6   112.87  3.000
 HKW  H56  C22  H55  106.60  3.000
 HKW  H56  C22  C37  109.63  3.000
 HKW  H55  C22  C37  109.68  3.000
 HKW  H56  C22  C8   109.45  3.000
 HKW  H55  C22  C8   110.31  3.000
 HKW  C37  C22  C8   111.06  3.000
 HKW  C22  C37  H31  110.93  3.000
 HKW  C22  C37  H30  110.82  3.000
 HKW  H31  C37  H30  105.84  3.000
 HKW  C22  C37  N1   112.83  3.000
 HKW  H31  C37  N1   108.50  3.000
 HKW  H30  C37  N1   107.62  3.000
 HKW  H45  C52  H44  107.99  3.000
 HKW  H45  C52  N53  107.19  3.000
 HKW  H44  C52  N53  107.60  3.000
 HKW  H45  C52  C36  111.33  3.000
 HKW  H44  C52  C36  110.49  3.000
 HKW  N53  C52  C36  112.05  3.000
 HKW  H40  O37  C31  108.38  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
 HKW  CONST_01  C11  C12  C2   C1      0.00   0.0  0
 HKW  CONST_02  C11  C10  C9   C1      0.00   0.0  0
 HKW  CONST_03  C10  C9   C1   C2      0.00   0.0  0
 HKW  CONST_04  C10  C11  C12  C2      0.00   0.0  0
 HKW  CONST_05  C12  C2   C1   C9      0.00   0.0  0
 HKW  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 HKW  CONST_07  C25  C26  C21  C20     0.00   0.0  0
 HKW  CONST_08  C25  C24  C23  C20     0.00   0.0  0
 HKW  CONST_09  C24  C25  C26  C21     0.00   0.0  0
 HKW  CONST_10  C24  C23  C20  C21     0.00   0.0  0
 HKW  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 HKW  CONST_12  C26  C21  C20  C23     0.00   0.0  0
 HKW  CONST_13  N55  C56  C57  N53     0.00   0.0  0
 HKW  CONST_14  C56  N55  N54  N53     0.00   0.0  0
 HKW  CONST_15  C56  C57  N53  N54     0.00   0.0  0
 HKW  CONST_16  C57  C56  N55  N54     0.00   0.0  0
 HKW  CONST_17  C57  N53  N54  N55     0.00   0.0  0
 HKW  CONST_18  C56  C57  N53  C52   180.00   0.0  0
 HKW  CONST_19  N55  N54  N53  C52   180.00   0.0  0
 HKW  CONST_20  C63  C56  C57  N53   180.00   0.0  0
 HKW  CONST_21  C63  C56  N55  N54   180.00   0.0  0
 HKW  CONST_22  H11  C12  C2   C1    180.00   0.0  0
 HKW  CONST_23  H9   C10  C9   C1    180.00   0.0  0
 HKW  CONST_24  H8   C9   C1   C2    180.00   0.0  0
 HKW  CONST_25  H10  C11  C12  C2    180.00   0.0  0
 HKW  CONST_26  H17  C23  C20  C19     0.00   0.0  0
 HKW  CONST_27  H20  C26  C21  C20   180.00   0.0  0
 HKW  CONST_28  H18  C24  C23  C20   180.00   0.0  0
 HKW  CONST_29  H19  C25  C26  C21   180.00   0.0  0
 HKW  CONST_30  H46  C57  N53  N54   180.00   0.0  0
 HKW  CONST_31  C66  C65  N24  C63   180.00   0.0  0
 HKW  CONST_32  O67  C65  N24  C63     0.00   0.0  0
 HKW  CONST_33  H49  N24  C65  C66     0.00   0.0  0
 HKW  Var_01    C26  C21  N22  C18   179.49  30.0  1
 HKW  Var_02    C21  C20  C19  C18     0.68  30.0  1
 HKW  Var_03    C21  N22  C18  C19     0.88  30.0  1
 HKW  Var_04    N22  C18  C19  C20    -0.93  30.0  1
 HKW  Var_05    C57  N53  C52  C36    75.00  30.0  2
 HKW  Var_06    C22  C37  N1   C1    -87.80  30.0  2
 HKW  Var_07    C14  C13  C4   C3     -4.45  30.0  1
 HKW  Var_08    N24  C63  C56  N55   -64.87  30.0  2
 HKW  Var_09    H2   C5   C3   C2    -61.48  30.0  3
 HKW  Var_10    H5   C7   C3   C2     60.95  30.0  3
 HKW  Var_11    H21  C27  N22  C18   174.40  30.0  3
 HKW  Var_12    H27  C29  C19  C18    53.96  30.0  3
 HKW  Var_13    H24  C28  C19  C18    67.63  30.0  3
 HKW  Var_14    C15  C14  C13  C4   -179.43   0.0  2
 HKW  Var_15    C18  C17  C16  C15   178.54  30.0  1
 HKW  Var_16    C8   C22  C37  N1   -167.64  30.0  1
 HKW  Var_17    C65  N24  C63  C56   117.34  30.0  1
 HKW  Var_18    C17  C16  C15  C14  -179.39   0.0  2
 HKW  Var_19    C16  C15  C14  C13   177.86  30.0  1
 HKW  Var_20    C6   C66  C65  N24  -120.29  30.0  2
 HKW  Var_21    C8   C6   C66  C65  -176.52  30.0  3
 HKW  Var_22    C22  C8   C6   C66  -174.10  30.0  3
 HKW  Var_23    C37  C22  C8   C6   -177.10  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
 HKW  chir_01  C31  C32  O37  C36  positiv
 HKW  chir_02  C33  O39  C34  C32  positiv
 HKW  chir_03  C34  O50  C35  C33  negativ
 HKW  chir_04  C35  O51  C34  C36  negativ
 HKW  chir_05  C36  C31  C35  C52  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
 HKW  plan-1  N53  0.020
 HKW  plan-1  N54  0.020
 HKW  plan-1  N55  0.020
 HKW  plan-1  C56  0.020
 HKW  plan-1  C57  0.020
 HKW  plan-1  C63  0.020
 HKW  plan-1  H46  0.020
 HKW  plan-1  C52  0.020
 HKW  plan-2  C19  0.020
 HKW  plan-2  C20  0.020
 HKW  plan-2  C21  0.020
 HKW  plan-2  N22  0.020
 HKW  plan-2  C23  0.020
 HKW  plan-2  C24  0.020
 HKW  plan-2  C25  0.020
 HKW  plan-2  C26  0.020
 HKW  plan-2  H17  0.020
 HKW  plan-2  H18  0.020
 HKW  plan-2  H19  0.020
 HKW  plan-2  H20  0.020
 HKW  plan-3  C63  0.020
 HKW  plan-3  N24  0.020
 HKW  plan-3  C65  0.020
 HKW  plan-3  C66  0.020
 HKW  plan-3  O67  0.020
 HKW  plan-3  H49  0.020
 HKW  plan-4  C1   0.020
 HKW  plan-4  C2   0.020
 HKW  plan-4  C3   0.020
 HKW  plan-4  C4   0.020
 HKW  plan-4  C5   0.020
 HKW  plan-4  C7   0.020
 HKW  plan-4  C9   0.020
 HKW  plan-4  C10  0.020
 HKW  plan-4  C11  0.020
 HKW  plan-4  C12  0.020
 HKW  plan-4  C13  0.020
 HKW  plan-4  N1   0.020
 HKW  plan-4  H8   0.020
 HKW  plan-4  H9   0.020
 HKW  plan-4  H10  0.020
 HKW  plan-4  H11  0.020
 HKW  plan-4  C37  0.020
 HKW  plan-5  C18  0.020
 HKW  plan-5  C21  0.020
 HKW  plan-5  N22  0.020
 HKW  plan-5  C27  0.020
 HKW  plan-6  C14  0.020
 HKW  plan-6  C15  0.020
 HKW  plan-6  C16  0.020
 HKW  plan-6  C17  0.020
 HKW  plan-6  H14  0.020
 HKW  plan-6  H15  0.020
 HKW  plan-7  C4   0.020
 HKW  plan-7  C13  0.020
 HKW  plan-7  C14  0.020
 HKW  plan-7  C15  0.020
 HKW  plan-7  H12  0.020
 HKW  plan-7  H13  0.020

