# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:41:11 2022
#   Inital geometry file: a 251 line input string
#   Ligand name: 18-[[(2~{S})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-[2-oxidanylidene-2-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxidanylidene-octadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O
#
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
 KUT  KUT  '18-[[(2~{S})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-[2-oxidanylidene-2-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxidanylidene-octadecanoic acid'  ligand  111  50  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KUT
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
 KUT  C28  C  CH2    0  -0.329  -43.8670  14.1630  67.0478
 KUT  C29  C  CH2    0  -0.173  -42.9770  15.0359  67.9280
 KUT  C30  C  CH2    0  -0.197  -42.9132  17.3089  67.1559
 KUT  C27  C  C      0   0.466  -46.0892  13.3087  67.8552
 KUT  C26  C  CH2    0  -0.273  -45.5656  11.8797  67.8649
 KUT  C23  C  CH2    0  -0.173  -44.9121   9.5761  62.8568
 KUT  C22  C  CH2    0  -0.327  -44.1975  10.6679  62.0717
 KUT  C21  C  C      0   0.557  -44.9966  12.9826  62.4483
 KUT  C19  C  CH2    0  -0.425  -46.3721  15.0822  62.8595
 KUT  C14  C  CH2    0  -0.420  -44.8884  20.5801  58.7785
 KUT  C15  C  CH2    0  -0.413  -45.2128  19.8067  60.0485
 KUT  C16  C  CH2    0  -0.556  -45.1319  18.2944  59.8435
 KUT  C13  C  CH2    0  -0.420  -45.0033  22.0891  58.9609
 KUT  C12  C  CH2    0  -0.420  -44.5642  22.8989  57.7444
 KUT  C11  C  CH2    0  -0.417  -45.3991  22.6606  56.4911
 KUT  O10  O  O      0  -0.590  -47.8194  18.4187  62.8388
 KUT  C6   C  CH2    0  -0.406  -46.9988  25.2479  46.7731
 KUT  C5   C  CH2    0  -0.407  -46.2031  25.5034  48.0468
 KUT  C4   C  CH2    0  -0.408  -46.5976  24.5917  49.2014
 KUT  C2   C  CH2    0  -0.409  -46.1955  23.9432  51.6303
 KUT  C1   C  CH2    0  -0.409  -45.3851  24.1928  52.8959
 KUT  C8   C  CH2    0  -0.573  -47.3903  25.8961  44.3503
 KUT  C7   C  CH2    0  -0.401  -46.6080  26.1702  45.6247
 KUT  N    N  NH1    0  -0.625  -46.5767  16.7919  61.0606
 KUT  C    C  CH2    0  -0.409  -45.7976  23.3028  54.0612
 KUT  O    O  O      0  -0.625  -47.5012  26.3918  42.0344
 KUT  C10  C  CH2    0  -0.407  -44.9831  23.5482  55.3249
 KUT  C17  C  C      0   0.548  -45.4769  17.5568  61.1196
 KUT  C18  C  CH1    0  -0.225  -47.2140  16.1841  62.2096
 KUT  C20  C  CH2    0  -0.579  -45.8770  14.0604  61.8485
 KUT  C24  C  CH2    0  -0.173  -44.2142   9.9352  65.0779
 KUT  C25  C  CH2    0  -0.170  -44.7285  10.1983  66.4699
 KUT  C3   C  CH2    0  -0.409  -45.7918  24.8430  50.4695
 KUT  C31  C  CH2    0  -0.229  -43.4295  17.1632  65.7318
 KUT  C32  C  CH2    0  -0.259  -45.5891  18.1502  65.8104
 KUT  C33  C  C1     0   0.171  -46.8459  17.8930  66.5835
 KUT  C34  C  C      0   0.456  -47.7340  17.2431  63.2281
 KUT  C9   C  C      0   0.406  -47.0471  26.7785  43.1322
 KUT  N1   N  NH1    0  -0.628  -45.0316  11.8108  61.7874
 KUT  N2   N  NH1    0  -0.612  -45.2587  14.2688  67.4214
 KUT  O1   O  OC    -1  -0.607  -46.3712  27.8078  43.3336
 KUT  O11  O  OC    -1  -0.594  -48.0677  16.7914  64.3434
 KUT  O2   O  O      0  -0.508  -44.7819  17.6724  62.1225
 KUT  O3   O  O      0  -0.495  -44.2738  13.1862  63.4149
 KUT  O4   O  O2     0  -0.478  -45.2800   9.9477  64.1603
 KUT  O5   O  O2     0  -0.483  -45.2384  11.5087  66.5514
 KUT  O6   O  O      0  -0.491  -47.2315  13.5479  68.2257
 KUT  O7   O  O2     0  -0.478  -43.4174  16.3651  68.0669
 KUT  O8   O  O2     0  -0.476  -44.8264  16.9905  65.6755
 KUT  O9   O  O      0  -0.386  -47.0352  16.9436  67.3019
 KUT  H51  H  HCH2   0   0.266  -43.5164  13.1395  67.1584
 KUT  H52  H  HCH2   0   0.244  -43.7546  14.4074  65.9904
 KUT  H53  H  HCH2   0   0.229  -42.9681  14.6081  68.9342
 KUT  H54  H  HCH2   0   0.214  -41.9486  14.9884  67.5461
 KUT  H55  H  HCH2   0   0.231  -43.1926  18.2851  67.5606
 KUT  H56  H  HCH2   0   0.215  -41.8149  17.2858  67.1177
 KUT  H48  H  HCH2   0   0.243  -46.3519  11.2389  68.2796
 KUT  H49  H  HCH2   0   0.227  -44.6945  11.7958  68.5324
 KUT  H42  H  HCH2   0   0.233  -45.8338   9.3062  62.3350
 KUT  H43  H  HCH2   0   0.205  -44.2733   8.6816  62.8672
 KUT  H41  H  HCH2   0   0.252  -43.2979  11.0022  62.5878
 KUT  H40  H  HCH2   0   0.253  -43.8712  10.2360  61.1230
 KUT  H36  H  HCH2   0   0.228  -46.9966  14.5864  63.6026
 KUT  H35  H  HCH2   0   0.230  -45.5313  15.5136  63.3982
 KUT  H29  H  HCH2   0   0.216  -45.5558  20.2478  57.9779
 KUT  H28  H  HCH2   0   0.209  -43.8732  20.3308  58.4496
 KUT  H31  H  HCH2   0   0.221  -44.5261  20.1029  60.8455
 KUT  H30  H  HCH2   0   0.219  -46.2181  20.0700  60.3931
 KUT  H33  H  HCH2   0   0.237  -45.7896  18.0013  59.0213
 KUT  H32  H  HCH2   0   0.247  -44.1153  18.0210  59.5480
 KUT  H27  H  HCH2   0   0.215  -44.3971  22.3888  59.8219
 KUT  H26  H  HCH2   0   0.207  -46.0375  22.3444  59.2163
 KUT  H25  H  HCH2   0   0.205  -43.5135  22.6784  57.5254
 KUT  H24  H  HCH2   0   0.215  -44.6014  23.9636  57.9962
 KUT  H23  H  HCH2   0   0.204  -46.4566  22.8342  56.7207
 KUT  H22  H  HCH2   0   0.212  -45.3252  21.6134  56.1815
 KUT  H14  H  HCH2   0   0.200  -48.0684  25.3619  46.9839
 KUT  H13  H  HCH2   0   0.200  -46.8643  24.2045  46.4655
 KUT  H12  H  HCH2   0   0.203  -45.1345  25.3803  47.8375
 KUT  H11  H  HCH2   0   0.203  -46.3313  26.5479  48.3521
 KUT  H10  H  HCH2   0   0.204  -47.6641  24.7213  49.4167
 KUT  H9   H  HCH2   0   0.204  -46.4769  23.5466  48.8952
 KUT  H6   H  HCH2   0   0.204  -47.2600  24.0872  51.8461
 KUT  H5   H  HCH2   0   0.205  -46.0878  22.8949  51.3306
 KUT  H4   H  HCH2   0   0.205  -44.3214  24.0400  52.6822
 KUT  H3   H  HCH2   0   0.205  -45.4854  25.2433  53.1902
 KUT  H18  H  HCH2   0   0.213  -48.4629  26.0119  44.5533
 KUT  H17  H  HCH2   0   0.204  -47.2722  24.8457  44.0624
 KUT  H16  H  HCH2   0   0.196  -45.5354  26.0643  45.4317
 KUT  H15  H  HCH2   0   0.198  -46.7549  27.2088  45.9344
 KUT  H34  H  HNH1   0   0.389  -47.1111  16.8247  60.2092
 KUT  H2   H  HCH2   0   0.205  -46.8603  23.4592  54.2774
 KUT  H1   H  HCH2   0   0.205  -45.7016  22.2521  53.7658
 KUT  H21  H  HCH2   0   0.205  -43.9210  23.3867  55.1090
 KUT  H20  H  HCH2   0   0.205  -45.0742  24.5998  55.6185
 KUT  H    H  HCH1   0   0.248  -48.1087  15.6982  61.8035
 KUT  H38  H  HCH2   0   0.267  -45.2764  14.5558  61.0785
 KUT  H37  H  HCH2   0   0.243  -46.7227  13.6108  61.3202
 KUT  H44  H  HCH2   0   0.208  -43.7152   8.9561  65.0839
 KUT  H45  H  HCH2   0   0.210  -43.4500  10.6821  64.8289
 KUT  H46  H  HCH2   0   0.212  -45.4980   9.4621  66.7406
 KUT  H47  H  HCH2   0   0.211  -43.8922  10.0622  67.1690
 KUT  H8   H  HCH2   0   0.204  -44.7261  24.7032  50.2563
 KUT  H7   H  HCH2   0   0.204  -45.9039  25.8909  50.7694
 KUT  H57  H  HCH2   0   0.234  -43.0991  18.0362  65.1539
 KUT  H58  H  HCH2   0   0.240  -42.9922  16.2876  65.2486
 KUT  H60  H  HCH2   0   0.249  -45.8532  18.5842  64.8391
 KUT  H59  H  HCH2   0   0.248  -45.0693  18.9493  66.3627
 KUT  H61  H  H      0   0.191  -47.5787  18.7131  66.5079
 KUT  H39  H  HNH1   0   0.397  -45.6708  11.7258  61.0138
 KUT  H50  H  HNH1   0   0.395  -45.6577  15.1996  67.3603

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
 KUT  O    C9   deloc   1.249  0.020  1.249
 KUT  O1   C9   deloc   1.248  0.020  1.248
 KUT  C9   C8   single  1.543  0.020  1.543
 KUT  C8   C7   single  1.520  0.020  1.520
 KUT  C7   C6   single  1.524  0.020  1.524
 KUT  C6   C5   single  1.523  0.020  1.523
 KUT  C5   C4   single  1.523  0.020  1.523
 KUT  C4   C3   single  1.523  0.020  1.523
 KUT  C3   C2   single  1.523  0.020  1.523
 KUT  C2   C1   single  1.523  0.020  1.523
 KUT  C1   C    single  1.523  0.020  1.523
 KUT  C    C10  single  1.523  0.020  1.523
 KUT  C10  C11  single  1.523  0.020  1.523
 KUT  C11  C12  single  1.525  0.020  1.525
 KUT  C12  C13  single  1.526  0.020  1.526
 KUT  C13  C14  single  1.524  0.020  1.524
 KUT  C14  C15  single  1.522  0.020  1.522
 KUT  C15  C16  single  1.528  0.020  1.528
 KUT  C16  C17  single  1.514  0.020  1.514
 KUT  C17  O2   double  1.226  0.020  1.226
 KUT  C17  N    single  1.341  0.020  1.341
 KUT  C22  C23  single  1.523  0.020  1.523
 KUT  C22  N1   single  1.443  0.020  1.443
 KUT  C23  O4   single  1.404  0.020  1.404
 KUT  N1   C21  single  1.346  0.020  1.346
 KUT  N    C18  single  1.448  0.020  1.448
 KUT  C21  C20  single  1.515  0.020  1.515
 KUT  C21  O3   double  1.224  0.020  1.224
 KUT  C20  C19  single  1.520  0.020  1.520
 KUT  O4   C24  single  1.406  0.020  1.406
 KUT  C18  C19  single  1.531  0.020  1.531
 KUT  C18  C34  single  1.559  0.020  1.559
 KUT  C24  C25  single  1.507  0.020  1.507
 KUT  C34  O11  deloc   1.249  0.020  1.249
 KUT  C34  O10  deloc   1.241  0.020  1.241
 KUT  C25  O5   single  1.408  0.020  1.408
 KUT  O5   C26  single  1.404  0.020  1.404
 KUT  C26  C27  single  1.522  0.020  1.522
 KUT  O6   C27  double  1.224  0.020  1.224
 KUT  C27  N2   single  1.342  0.020  1.342
 KUT  N2   C28  single  1.445  0.020  1.445
 KUT  C28  C29  single  1.526  0.020  1.526
 KUT  C29  O7   single  1.407  0.020  1.407
 KUT  O7   C30  single  1.405  0.020  1.405
 KUT  O9   C33  double  1.206  0.020  1.206
 KUT  C33  C32  single  1.498  0.020  1.498
 KUT  C30  C31  single  1.522  0.020  1.522
 KUT  O8   C31  single  1.409  0.020  1.409
 KUT  O8   C32  single  1.395  0.020  1.395
 KUT  C28  H51  single  0.970  0.020  1.090
 KUT  C28  H52  single  0.970  0.020  1.090
 KUT  C29  H53  single  0.970  0.020  1.090
 KUT  C29  H54  single  0.970  0.020  1.090
 KUT  C30  H55  single  0.970  0.020  1.090
 KUT  C30  H56  single  0.970  0.020  1.090
 KUT  C26  H48  single  0.970  0.020  1.090
 KUT  C26  H49  single  0.970  0.020  1.090
 KUT  C23  H42  single  0.970  0.020  1.090
 KUT  C23  H43  single  0.970  0.020  1.090
 KUT  C22  H41  single  0.970  0.020  1.090
 KUT  C22  H40  single  0.970  0.020  1.090
 KUT  C19  H36  single  0.970  0.020  1.090
 KUT  C19  H35  single  0.970  0.020  1.090
 KUT  C14  H29  single  0.970  0.020  1.090
 KUT  C14  H28  single  0.970  0.020  1.090
 KUT  C15  H31  single  0.970  0.020  1.090
 KUT  C15  H30  single  0.970  0.020  1.090
 KUT  C16  H33  single  0.970  0.020  1.090
 KUT  C16  H32  single  0.970  0.020  1.090
 KUT  C13  H27  single  0.970  0.020  1.090
 KUT  C13  H26  single  0.970  0.020  1.090
 KUT  C12  H25  single  0.970  0.020  1.090
 KUT  C12  H24  single  0.970  0.020  1.090
 KUT  C11  H23  single  0.970  0.020  1.090
 KUT  C11  H22  single  0.970  0.020  1.090
 KUT  C6   H14  single  0.970  0.020  1.090
 KUT  C6   H13  single  0.970  0.020  1.090
 KUT  C5   H12  single  0.970  0.020  1.090
 KUT  C5   H11  single  0.970  0.020  1.090
 KUT  C4   H10  single  0.970  0.020  1.090
 KUT  C4   H9   single  0.970  0.020  1.090
 KUT  C2   H6   single  0.970  0.020  1.090
 KUT  C2   H5   single  0.970  0.020  1.090
 KUT  C1   H4   single  0.970  0.020  1.090
 KUT  C1   H3   single  0.970  0.020  1.090
 KUT  C8   H18  single  0.970  0.020  1.090
 KUT  C8   H17  single  0.970  0.020  1.090
 KUT  C7   H16  single  0.970  0.020  1.090
 KUT  C7   H15  single  0.970  0.020  1.090
 KUT  N    H34  single  0.860  0.020  1.020
 KUT  C    H2   single  0.970  0.020  1.090
 KUT  C    H1   single  0.970  0.020  1.090
 KUT  C10  H21  single  0.970  0.020  1.090
 KUT  C10  H20  single  0.970  0.020  1.090
 KUT  C18  H    single  0.970  0.020  1.090
 KUT  C20  H38  single  0.970  0.020  1.090
 KUT  C20  H37  single  0.970  0.020  1.090
 KUT  C24  H44  single  0.970  0.020  1.090
 KUT  C24  H45  single  0.970  0.020  1.090
 KUT  C25  H46  single  0.970  0.020  1.090
 KUT  C25  H47  single  0.970  0.020  1.090
 KUT  C3   H8   single  0.970  0.020  1.090
 KUT  C3   H7   single  0.970  0.020  1.090
 KUT  C31  H57  single  0.970  0.020  1.090
 KUT  C31  H58  single  0.970  0.020  1.090
 KUT  C32  H60  single  0.970  0.020  1.090
 KUT  C32  H59  single  0.970  0.020  1.090
 KUT  C33  H61  single  0.930  0.020  1.080
 KUT  N1   H39  single  0.860  0.020  1.020
 KUT  N2   H50  single  0.860  0.020  1.020

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
 KUT  H52  C28  H51  106.03  3.000
 KUT  H52  C28  N2   109.48  3.000
 KUT  H51  C28  N2   110.68  3.000
 KUT  H52  C28  C29  111.76  3.000
 KUT  H51  C28  C29  106.96  3.000
 KUT  N2   C28  C29  111.76  3.000
 KUT  H54  C29  H53  107.19  3.000
 KUT  H54  C29  O7   111.61  3.000
 KUT  H53  C29  O7   106.34  3.000
 KUT  H54  C29  C28  108.71  3.000
 KUT  H53  C29  C28  108.16  3.000
 KUT  O7   C29  C28  114.51  3.000
 KUT  H56  C30  H55  106.68  3.000
 KUT  H56  C30  O7   111.52  3.000
 KUT  H55  C30  O7   105.54  3.000
 KUT  H56  C30  C31  107.73  3.000
 KUT  H55  C30  C31  110.20  3.000
 KUT  O7   C30  C31  114.87  3.000
 KUT  O6   C27  N2   122.38  3.000
 KUT  N2   C27  C26  117.45  3.000
 KUT  O6   C27  C26  120.16  3.000
 KUT  H49  C26  H48  107.08  3.000
 KUT  H49  C26  O5   111.28  3.000
 KUT  H48  C26  O5   111.52  3.000
 KUT  H49  C26  C27  110.35  3.000
 KUT  H48  C26  C27  107.73  3.000
 KUT  O5   C26  C27  108.81  3.000
 KUT  H43  C23  H42  107.07  3.000
 KUT  H43  C23  O4   111.02  3.000
 KUT  H42  C23  O4   106.71  3.000
 KUT  H43  C23  C22  108.39  3.000
 KUT  H42  C23  C22  109.06  3.000
 KUT  O4   C23  C22  114.31  3.000
 KUT  H40  C22  H41  106.63  3.000
 KUT  H40  C22  N1   108.34  3.000
 KUT  H41  C22  N1   109.12  3.000
 KUT  H40  C22  C23  107.72  3.000
 KUT  H41  C22  C23  111.30  3.000
 KUT  N1   C22  C23  113.46  3.000
 KUT  O3   C21  N1   123.22  3.000
 KUT  O3   C21  C20  122.50  3.000
 KUT  N1   C21  C20  114.19  3.000
 KUT  H35  C19  H36  106.60  3.000
 KUT  H35  C19  C20  110.13  3.000
 KUT  H36  C19  C20  109.53  3.000
 KUT  H35  C19  C18  110.47  3.000
 KUT  H36  C19  C18  107.56  3.000
 KUT  C20  C19  C18  112.36  3.000
 KUT  H28  C14  H29  106.04  3.000
 KUT  H28  C14  C13  109.33  3.000
 KUT  H29  C14  C13  110.02  3.000
 KUT  H28  C14  C15  109.40  3.000
 KUT  H29  C14  C15  109.05  3.000
 KUT  C13  C14  C15  112.78  3.000
 KUT  H30  C15  H31  106.39  3.000
 KUT  H30  C15  C16  109.20  3.000
 KUT  H31  C15  C16  109.44  3.000
 KUT  H30  C15  C14  109.64  3.000
 KUT  H31  C15  C14  109.69  3.000
 KUT  C16  C15  C14  112.31  3.000
 KUT  H32  C16  H33  106.81  3.000
 KUT  H32  C16  C17  108.54  3.000
 KUT  H33  C16  C17  111.49  3.000
 KUT  H32  C16  C15  109.44  3.000
 KUT  H33  C16  C15  109.53  3.000
 KUT  C17  C16  C15  110.92  3.000
 KUT  H26  C13  H27  106.00  3.000
 KUT  H26  C13  C12  109.50  3.000
 KUT  H27  C13  C12  108.81  3.000
 KUT  H26  C13  C14  109.25  3.000
 KUT  H27  C13  C14  108.87  3.000
 KUT  C12  C13  C14  114.10  3.000
 KUT  H24  C12  H25  105.92  3.000
 KUT  H24  C12  C11  108.81  3.000
 KUT  H25  C12  C11  109.22  3.000
 KUT  H24  C12  C13  108.85  3.000
 KUT  H25  C12  C13  109.18  3.000
 KUT  C11  C12  C13  114.51  3.000
 KUT  H22  C11  H23  106.02  3.000
 KUT  H22  C11  C10  108.82  3.000
 KUT  H23  C11  C10  109.36  3.000
 KUT  H22  C11  C12  110.19  3.000
 KUT  H23  C11  C12  109.35  3.000
 KUT  C10  C11  C12  112.87  3.000
 KUT  H13  C6   H14  105.83  3.000
 KUT  H13  C6   C7   109.47  3.000
 KUT  H14  C6   C7   109.40  3.000
 KUT  H13  C6   C5   109.28  3.000
 KUT  H14  C6   C5   109.35  3.000
 KUT  C7   C6   C5   113.24  3.000
 KUT  H11  C5   H12  105.92  3.000
 KUT  H11  C5   C4   109.21  3.000
 KUT  H12  C5   C4   109.28  3.000
 KUT  H11  C5   C6   109.38  3.000
 KUT  H12  C5   C6   109.32  3.000
 KUT  C4   C5   C6   113.46  3.000
 KUT  H9   C4   H10  105.96  3.000
 KUT  H9   C4   C3   109.38  3.000
 KUT  H10  C4   C3   109.38  3.000
 KUT  H9   C4   C5   109.30  3.000
 KUT  H10  C4   C5   109.28  3.000
 KUT  C3   C4   C5   113.28  3.000
 KUT  H5   C2   H6   105.97  3.000
 KUT  H5   C2   C3   109.32  3.000
 KUT  H6   C2   C3   109.27  3.000
 KUT  H5   C2   C1   109.37  3.000
 KUT  H6   C2   C1   109.37  3.000
 KUT  C3   C2   C1   113.29  3.000
 KUT  H3   C1   H4   105.96  3.000
 KUT  H3   C1   C    109.26  3.000
 KUT  H4   C1   C    109.31  3.000
 KUT  H3   C1   C2   109.37  3.000
 KUT  H4   C1   C2   109.36  3.000
 KUT  C    C1   C2   113.32  3.000
 KUT  H17  C8   H18  104.78  3.000
 KUT  H17  C8   C9   108.48  3.000
 KUT  H18  C8   C9   107.64  3.000
 KUT  H17  C8   C7   109.73  3.000
 KUT  H18  C8   C7   109.19  3.000
 KUT  C9   C8   C7   116.38  3.000
 KUT  H15  C7   H16  105.86  3.000
 KUT  H15  C7   C8   109.84  3.000
 KUT  H16  C7   C8   109.81  3.000
 KUT  H15  C7   C6   109.09  3.000
 KUT  H16  C7   C6   109.00  3.000
 KUT  C8   C7   C6   112.99  3.000
 KUT  H34  N    C18  116.86  3.000
 KUT  H34  N    C17  117.03  3.000
 KUT  C18  N    C17  124.44  3.000
 KUT  H1   C    H2   105.96  3.000
 KUT  H1   C    C10  109.34  3.000
 KUT  H2   C    C10  109.38  3.000
 KUT  H1   C    C1   109.29  3.000
 KUT  H2   C    C1   109.28  3.000
 KUT  C10  C    C1   113.32  3.000
 KUT  H20  C10  H21  105.95  3.000
 KUT  H20  C10  C    109.42  3.000
 KUT  H21  C10  C    109.33  3.000
 KUT  H20  C10  C11  109.35  3.000
 KUT  H21  C10  C11  109.24  3.000
 KUT  C    C10  C11  113.28  3.000
 KUT  O2   C17  N    123.71  3.000
 KUT  N    C17  C16  115.33  3.000
 KUT  O2   C17  C16  120.97  3.000
 KUT  H    C18  C34  105.72  3.000
 KUT  H    C18  N    104.56  3.000
 KUT  C34  C18  N    112.35  3.000
 KUT  H    C18  C19  106.67  3.000
 KUT  C34  C18  C19  113.26  3.000
 KUT  N    C18  C19  113.39  3.000
 KUT  H37  C20  H38  105.69  3.000
 KUT  H37  C20  C19  110.23  3.000
 KUT  H38  C20  C19  110.01  3.000
 KUT  H37  C20  C21  110.36  3.000
 KUT  H38  C20  C21  106.34  3.000
 KUT  C19  C20  C21  113.83  3.000
 KUT  H45  C24  H44  106.94  3.000
 KUT  H45  C24  O4   111.94  3.000
 KUT  H44  C24  O4   110.83  3.000
 KUT  H45  C24  C25  109.17  3.000
 KUT  H44  C24  C25  107.79  3.000
 KUT  O4   C24  C25  110.03  3.000
 KUT  H47  C25  H46  107.06  3.000
 KUT  H47  C25  O5   110.73  3.000
 KUT  H46  C25  O5   110.83  3.000
 KUT  H47  C25  C24  107.84  3.000
 KUT  H46  C25  C24  110.46  3.000
 KUT  O5   C25  C24  109.84  3.000
 KUT  H7   C3   H8   105.95  3.000
 KUT  H7   C3   C2   109.22  3.000
 KUT  H8   C3   C2   109.31  3.000
 KUT  H7   C3   C4   109.36  3.000
 KUT  H8   C3   C4   109.35  3.000
 KUT  C2   C3   C4   113.37  3.000
 KUT  H58  C31  H57  106.52  3.000
 KUT  H58  C31  O8   106.33  3.000
 KUT  H57  C31  O8   112.02  3.000
 KUT  H58  C31  C30  110.80  3.000
 KUT  H57  C31  C30  108.32  3.000
 KUT  O8   C31  C30  112.68  3.000
 KUT  H59  C32  H60  105.71  3.000
 KUT  H59  C32  O8   113.18  3.000
 KUT  H60  C32  O8   112.04  3.000
 KUT  H59  C32  C33  105.17  3.000
 KUT  H60  C32  C33  108.86  3.000
 KUT  O8   C32  C33  111.47  3.000
 KUT  H61  C33  O9   121.49  3.000
 KUT  H61  C33  C32  113.24  3.000
 KUT  O9   C33  C32  125.07  3.000
 KUT  O11  C34  C18  115.28  3.000
 KUT  O11  C34  O10  127.18  3.000
 KUT  C18  C34  O10  117.48  3.000
 KUT  O1   C9   O    126.44  3.000
 KUT  O1   C9   C8   117.71  3.000
 KUT  O    C9   C8   115.84  3.000
 KUT  H39  N1   C21  117.85  3.000
 KUT  H39  N1   C22  116.83  3.000
 KUT  C21  N1   C22  125.30  3.000
 KUT  H50  N2   C27  115.63  3.000
 KUT  H50  N2   C28  115.49  3.000
 KUT  C27  N2   C28  128.87  3.000
 KUT  C24  O4   C23  113.87  3.000
 KUT  C25  O5   C26  112.61  3.000
 KUT  C30  O7   C29  117.26  3.000
 KUT  C32  O8   C31  115.88  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
 KUT  CONST_01  C26  C27  N2   C28     0.00   0.0  0
 KUT  CONST_02  O6   C27  N2   C28   180.00   0.0  0
 KUT  CONST_03  C20  C21  N1   C22   180.00   0.0  0
 KUT  CONST_04  O3   C21  N1   C22     0.00   0.0  0
 KUT  CONST_05  C18  N    C17  C16   180.00   0.0  0
 KUT  CONST_06  O2   C17  N    C18     0.00   0.0  0
 KUT  CONST_07  H50  N2   C27  C26   180.00   0.0  0
 KUT  CONST_08  H34  N    C17  C16     0.00   0.0  0
 KUT  CONST_09  H39  N1   C21  C20     0.00   0.0  0
 KUT  Var_01    C27  N2   C28  C29  -119.06  30.0  2
 KUT  Var_02    C31  C30  O7   C29    70.49  30.0  3
 KUT  Var_03    C24  C25  O5   C26  -171.85  30.0  2
 KUT  Var_04    C21  N1   C22  C23   101.81  30.0  3
 KUT  Var_05    C25  C24  O4   C23  -173.84  30.0  3
 KUT  Var_06    C18  C19  C20  C21   177.84  30.0  3
 KUT  Var_07    N1   C21  C20  C19   152.15  30.0  2
 KUT  Var_08    C11  C12  C13  C14    62.68  30.0  1
 KUT  Var_09    C17  C16  C15  C14  -179.28  30.0  3
 KUT  Var_10    C12  C13  C14  C15   174.80  30.0  2
 KUT  Var_11    O2   C17  C16  C15   -63.55  30.0  3
 KUT  Var_12    C13  C14  C15  C16   178.42  30.0  1
 KUT  Var_13    C10  C11  C12  C13   176.51  30.0  2
 KUT  Var_14    C    C10  C11  C12   179.13  30.0  1
 KUT  Var_15    C1   C    C10  C11   179.83  30.0  1
 KUT  Var_16    C9   C8   C7   C6   -179.46  30.0  1
 KUT  Var_17    C3   C4   C5   C6    179.54  30.0  3
 KUT  Var_18    C8   C7   C6   C5    179.11  30.0  1
 KUT  Var_19    C2   C3   C4   C5    179.34  30.0  3
 KUT  Var_20    C7   C6   C5   C4    179.53  30.0  1
 KUT  Var_21    C1   C2   C3   C4    179.79  30.0  3
 KUT  Var_22    C10  C    C1   C2    179.75  30.0  3
 KUT  Var_23    O    C9   C8   C7    167.04  30.0  2
 KUT  Var_24    C3   C2   C1   C     179.43  30.0  1
 KUT  Var_25    C33  C32  O8   C31  -143.47  30.0  3
 KUT  Var_26    O4   C23  C22  N1    -65.85  30.0  3
 KUT  Var_27    O5   C26  C27  N2    -61.06  30.0  2
 KUT  Var_28    O7   C29  C28  N2    -49.40  30.0  3
 KUT  Var_29    O5   C25  C24  O4    -65.88  30.0  3
 KUT  Var_30    O8   C31  C30  O7     46.67  30.0  3
 KUT  Var_31    O9   C33  C32  O8     18.64  30.0  2
 KUT  Var_32    H53  C29  O7   C30   148.53  30.0  1
 KUT  Var_33    H42  C23  O4   C24   161.78  30.0  1
 KUT  Var_34    H48  C26  O5   C25   -61.98  30.0  3
 KUT  Var_35    H57  C31  O8   C32   -43.06  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
 KUT  chir_01  C18  N  C19  C34  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
 KUT  plan-1  C28  0.020
 KUT  plan-1  C27  0.020
 KUT  plan-1  C26  0.020
 KUT  plan-1  N2   0.020
 KUT  plan-1  O6   0.020
 KUT  plan-1  H50  0.020
 KUT  plan-2  C32  0.020
 KUT  plan-2  C33  0.020
 KUT  plan-2  O9   0.020
 KUT  plan-2  H61  0.020
 KUT  plan-3  C22  0.020
 KUT  plan-3  C21  0.020
 KUT  plan-3  C20  0.020
 KUT  plan-3  N1   0.020
 KUT  plan-3  O3   0.020
 KUT  plan-3  H39  0.020
 KUT  plan-4  C16  0.020
 KUT  plan-4  N    0.020
 KUT  plan-4  C17  0.020
 KUT  plan-4  C18  0.020
 KUT  plan-4  O2   0.020
 KUT  plan-4  H34  0.020
 KUT  plan-5  O10  0.020
 KUT  plan-5  C18  0.020
 KUT  plan-5  C34  0.020
 KUT  plan-5  O11  0.020
 KUT  plan-6  C8   0.020
 KUT  plan-6  O    0.020
 KUT  plan-6  C9   0.020
 KUT  plan-6  O1   0.020

