# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:09:53 2021
#   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  113  50  .  2022-03-29  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.351  -44.6175  14.0262  66.5333
 KUT  C29  C  CH2   0  -0.137  -44.7710  13.9922  68.0398
 KUT  C30  C  CH2   0  -0.196  -44.9556  15.4498  69.8889
 KUT  C27  C  C     0   0.495  -46.7508  14.5138  65.3083
 KUT  C26  C  CH2   0  -0.262  -47.0786  13.0270  65.2876
 KUT  C23  C  CH2   0  -0.181  -44.7986  10.3308  61.1406
 KUT  C22  C  CH2   0  -0.336  -43.5857  11.2518  61.0095
 KUT  C21  C  C     0   0.579  -43.8664  13.4835  62.0075
 KUT  C19  C  CH2   0  -0.429  -44.2378  15.8666  62.7805
 KUT  C14  C  CH2   0  -0.424  -45.2393  21.3499  58.5869
 KUT  C15  C  CH2   0  -0.419  -45.1525  20.5561  59.8841
 KUT  C16  C  CH2   0  -0.553  -44.4961  19.1870  59.6847
 KUT  C13  C  CH2   0  -0.421  -46.0093  22.6556  58.7524
 KUT  C12  C  CH2   0  -0.422  -45.9043  23.6001  57.5578
 KUT  C11  C  CH2   0  -0.420  -46.3576  22.9962  56.2345
 KUT  O10  O  O     0  -0.444  -44.3426  17.8302  64.8356
 KUT  C6   C  CH2   0  -0.414  -46.9469  24.1347  46.1582
 KUT  C5   C  CH2   0  -0.414  -46.8592  24.8502  47.5002
 KUT  C4   C  CH2   0  -0.412  -46.8582  23.8925  48.6853
 KUT  C2   C  CH2   0  -0.412  -46.7487  23.6302  51.2106
 KUT  C1   C  CH2   0  -0.412  -46.5835  24.3164  52.5611
 KUT  C8   C  CH2   0  -0.552  -47.0345  24.3409  43.6451
 KUT  C7   C  CH2   0  -0.429  -46.9664  25.0931  44.9740
 KUT  N    N  NH1   0  -0.628  -45.2466  17.6801  61.4228
 KUT  C    C  CH2   0  -0.412  -46.5953  23.3376  53.7289
 KUT  O    O  O     0  -0.451  -46.2992  25.0453  41.4647
 KUT  C10  C  CH2   0  -0.410  -46.3347  23.9921  55.0800
 KUT  C17  C  C     0   0.547  -44.2705  18.5097  61.0129
 KUT  C18  C  CH1   0  -0.226  -45.2051  17.0454  62.7177
 KUT  C20  C  CH2   0  -0.589  -44.7047  14.7370  61.8803
 KUT  C24  C  CH2   0  -0.174  -45.2620  10.4282  63.4645
 KUT  C25  C  CH2   0  -0.178  -46.2591  11.0021  64.4376
 KUT  C3   C  CH2   0  -0.413  -46.7416  24.5958  50.0319
 KUT  C31  C  CH2   0  -0.216  -43.9209  14.9004  70.8547
 KUT  C32  C  CH2   0  -0.284  -42.5895  16.8052  71.3134
 KUT  C33  C  C1    0   0.154  -42.5788  17.9027  70.2899
 KUT  C34  C  C     0   0.562  -44.9656  18.0599  63.8276
 KUT  C9   C  C     0   0.533  -47.0133  25.2163  42.4231
 KUT  N1   N  NH1   0  -0.627  -43.9753  12.6396  60.9592
 KUT  N2   N  NH1   0  -0.602  -45.5964  14.8738  65.8879
 KUT  O1   O  OH1   0  -0.592  -47.8951  26.2089  42.4928
 KUT  O11  O  OH1   0  -0.583  -45.6065  19.1968  63.6124
 KUT  O2   O  O     0  -0.502  -43.2904  18.7403  61.7105
 KUT  O3   O  O     0  -0.490  -43.1612  13.2600  62.9790
 KUT  O4   O  O2    0  -0.481  -45.6882  10.7137  62.1547
 KUT  O5   O  O2    0  -0.468  -46.2099  12.4087  64.3775
 KUT  O6   O  O     0  -0.498  -47.5127  15.3321  64.8074
 KUT  O7   O  O2    0  -0.473  -44.6275  15.2999  68.5321
 KUT  O8   O  O2    0  -0.473  -42.6531  15.5175  70.7853
 KUT  O9   O  O     0  -0.366  -42.5905  17.7452  69.0977
 KUT  H51  H  HCH2  0   0.272  -44.6702  13.0151  66.1381
 KUT  H52  H  HCH2  0   0.261  -43.6263  14.4001  66.2703
 KUT  H53  H  HCH2  0   0.200  -45.7563  13.5817  68.3059
 KUT  H54  H  HCH2  0   0.213  -44.0176  13.3078  68.4509
 KUT  H55  H  HCH2  0   0.234  -45.1104  16.5184  70.0610
 KUT  H56  H  HCH2  0   0.212  -45.9098  14.9554  70.1222
 KUT  H48  H  HCH2  0   0.245  -48.1282  12.9107  64.9942
 KUT  H49  H  HCH2  0   0.221  -46.9771  12.6019  66.2968
 KUT  H42  H  HCH2  0   0.233  -45.3709  10.3578  60.2097
 KUT  H43  H  HCH2  0   0.212  -44.4459   9.2981  61.2707
 KUT  H41  H  HCH2  0   0.251  -42.8893  11.1191  61.8352
 KUT  H40  H  HCH2  0   0.253  -43.0496  10.9773  60.0979
 KUT  H36  H  HCH2  0   0.260  -44.1838  15.4989  63.8027
 KUT  H35  H  HCH2  0   0.246  -43.2343  16.1946  62.5056
 KUT  H29  H  HCH2  0   0.219  -45.7133  20.7336  57.8170
 KUT  H28  H  HCH2  0   0.214  -44.2258  21.5611  58.2280
 KUT  H31  H  HCH2  0   0.230  -44.5845  21.1296  60.6219
 KUT  H30  H  HCH2  0   0.226  -46.1547  20.4195  60.3018
 KUT  H33  H  HCH2  0   0.251  -45.1179  18.5730  59.0290
 KUT  H32  H  HCH2  0   0.257  -43.5268  19.3083  59.1967
 KUT  H27  H  HCH2  0   0.217  -45.6430  23.1762  59.6430
 KUT  H26  H  HCH2  0   0.211  -47.0625  22.4279  58.9489
 KUT  H25  H  HCH2  0   0.207  -44.8670  23.9382  57.4574
 KUT  H24  H  HCH2  0   0.216  -46.4933  24.4988  57.7678
 KUT  H23  H  HCH2  0   0.206  -47.3682  22.5857  56.3409
 KUT  H22  H  HCH2  0   0.213  -45.7144  22.1485  55.9785
 KUT  H14  H  HCH2  0   0.214  -47.8482  23.5121  46.1343
 KUT  H13  H  HCH2  0   0.214  -46.1001  23.4473  46.0573
 KUT  H12  H  HCH2  0   0.209  -45.9509  25.4627  47.5266
 KUT  H11  H  HCH2  0   0.210  -47.6983  25.5478  47.5978
 KUT  H10  H  HCH2  0   0.207  -47.7746  23.2918  48.6661
 KUT  H9   H  HCH2  0   0.207  -46.0301  23.1834  48.5756
 KUT  H6   H  HCH2  0   0.206  -47.6829  23.0572  51.2040
 KUT  H5   H  HCH2  0   0.206  -45.9445  22.8974  51.0803
 KUT  H4   H  HCH2  0   0.205  -45.6424  24.8783  52.5677
 KUT  H3   H  HCH2  0   0.207  -47.3795  25.0569  52.6961
 KUT  H18  H  HCH2  0   0.271  -47.9549  23.7472  43.6109
 KUT  H17  H  HCH2  0   0.258  -46.2050  23.6373  43.5649
 KUT  H16  H  HCH2  0   0.228  -46.0693  25.7192  44.9979
 KUT  H15  H  HCH2  0   0.230  -47.8204  25.7670  45.0703
 KUT  H34  H  HNH1  0   0.408  -46.0583  17.5458  60.8435
 KUT  H2   H  HCH2  0   0.206  -47.5576  22.8138  53.7536
 KUT  H1   H  HCH2  0   0.205  -45.8361  22.5665  53.5578
 KUT  H21  H  HCH2  0   0.205  -45.3600  24.4928  55.0529
 KUT  H20  H  HCH2  0   0.208  -47.0749  24.7795  55.2588
 KUT  H    H  HCH1  0   0.307  -46.2156  16.6652  62.9078
 KUT  H38  H  HCH2  0   0.257  -44.7477  15.0552  60.8355
 KUT  H37  H  HCH2  0   0.268  -45.7262  14.4471  62.1540
 KUT  H44  H  HCH2  0   0.212  -45.2002   9.3436  63.6294
 KUT  H45  H  HCH2  0   0.218  -44.2720  10.8481  63.6765
 KUT  H46  H  HCH2  0   0.214  -47.2690  10.6323  64.2115
 KUT  H47  H  HCH2  0   0.211  -46.0041  10.6472  65.4457
 KUT  H8   H  HCH2  0   0.206  -45.8196  25.1880  50.0528
 KUT  H7   H  HCH2  0   0.207  -47.5636  25.3116  50.1429
 KUT  H57  H  HCH2  0   0.220  -44.3363  14.9814  71.8684
 KUT  H58  H  HCH2  0   0.242  -43.7487  13.8378  70.6677
 KUT  H60  H  HCH2  0   0.276  -41.6594  16.9182  71.8880
 KUT  H59  H  HCH2  0   0.247  -43.3953  17.0196  72.0308
 KUT  H61  H  H     0   0.191  -42.5329  18.9096  70.7443
 KUT  H39  H  HNH1  0   0.392  -44.6180  12.8984  60.2263
 KUT  H50  H  HNH1  0   0.390  -45.3971  15.8639  65.8864
 KUT  H19  H  HOH1  0   0.480  -47.8646  26.7357  41.6800
 KUT  H62  H  HOH1  0   0.482  -45.4674  19.7992  64.3584

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   double  1.207  0.020  1.207
 KUT  O1   C9   single  1.330  0.020  1.330
 KUT  C9   C8   single  1.503  0.020  1.503
 KUT  C8   C7   single  1.529  0.020  1.529
 KUT  C7   C6   single  1.524  0.020  1.524
 KUT  C6   C5   single  1.523  0.020  1.523
 KUT  C5   C4   single  1.524  0.020  1.524
 KUT  C4   C3   single  1.524  0.020  1.524
 KUT  C3   C2   single  1.524  0.020  1.524
 KUT  C2   C1   single  1.524  0.020  1.524
 KUT  C1   C    single  1.524  0.020  1.524
 KUT  C    C10  single  1.524  0.020  1.524
 KUT  C10  C11  single  1.525  0.020  1.525
 KUT  C11  C12  single  1.524  0.020  1.524
 KUT  C12  C13  single  1.526  0.020  1.526
 KUT  C13  C14  single  1.525  0.020  1.525
 KUT  C14  C15  single  1.523  0.020  1.523
 KUT  C15  C16  single  1.531  0.020  1.531
 KUT  C16  C17  single  1.508  0.020  1.508
 KUT  C17  O2   double  1.225  0.020  1.225
 KUT  C17  N    single  1.345  0.020  1.345
 KUT  C22  C23  single  1.529  0.020  1.529
 KUT  C22  N1   single  1.442  0.020  1.442
 KUT  C23  O4   single  1.402  0.020  1.402
 KUT  N1   C21  single  1.350  0.020  1.350
 KUT  N    C18  single  1.443  0.020  1.443
 KUT  C21  C20  single  1.513  0.020  1.513
 KUT  C21  O3   double  1.221  0.020  1.221
 KUT  C20  C19  single  1.518  0.020  1.518
 KUT  O4   C24  single  1.407  0.020  1.407
 KUT  C18  C19  single  1.526  0.020  1.526
 KUT  C18  C34  single  1.523  0.020  1.523
 KUT  C24  C25  single  1.507  0.020  1.507
 KUT  C34  O11  single  1.323  0.020  1.323
 KUT  C34  O10  double  1.207  0.020  1.207
 KUT  C25  O5   single  1.409  0.020  1.409
 KUT  O5   C26  single  1.402  0.020  1.402
 KUT  C26  C27  single  1.523  0.020  1.523
 KUT  O6   C27  double  1.225  0.020  1.225
 KUT  C27  N2   single  1.341  0.020  1.341
 KUT  N2   C28  single  1.447  0.020  1.447
 KUT  C28  C29  single  1.515  0.020  1.515
 KUT  C29  O7   single  1.405  0.020  1.405
 KUT  O7   C30  single  1.404  0.020  1.404
 KUT  O9   C33  double  1.203  0.020  1.203
 KUT  C33  C32  single  1.501  0.020  1.501
 KUT  C30  C31  single  1.518  0.020  1.518
 KUT  O8   C31  single  1.412  0.020  1.412
 KUT  O8   C32  single  1.393  0.020  1.393
 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  0.890  0.020  1.040
 KUT  N2   H50  single  0.860  0.020  1.020
 KUT  O1   H19  single  0.850  0.020  0.980
 KUT  O11  H62  single  0.850  0.020  0.980

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  105.97  3.000
 KUT  H52  C28  N2   107.83  3.000
 KUT  H51  C28  N2   110.49  3.000
 KUT  H52  C28  C29  109.84  3.000
 KUT  H51  C28  C29  109.62  3.000
 KUT  N2   C28  C29  112.84  3.000
 KUT  H54  C29  H53  106.94  3.000
 KUT  H54  C29  O7   112.27  3.000
 KUT  H53  C29  O7   110.74  3.000
 KUT  H54  C29  C28  108.47  3.000
 KUT  H53  C29  C28  109.86  3.000
 KUT  O7   C29  C28  108.50  3.000
 KUT  H56  C30  H55  106.45  3.000
 KUT  H56  C30  O7   111.09  3.000
 KUT  H55  C30  O7   106.84  3.000
 KUT  H56  C30  C31  107.08  3.000
 KUT  H55  C30  C31  110.48  3.000
 KUT  O7   C30  C31  114.64  3.000
 KUT  O6   C27  N2   122.20  3.000
 KUT  N2   C27  C26  116.96  3.000
 KUT  O6   C27  C26  120.84  3.000
 KUT  H49  C26  H48  107.04  3.000
 KUT  H49  C26  O5   111.59  3.000
 KUT  H48  C26  O5   111.89  3.000
 KUT  H49  C26  C27  110.19  3.000
 KUT  H48  C26  C27  108.27  3.000
 KUT  O5   C26  C27  107.82  3.000
 KUT  H43  C23  H42  106.98  3.000
 KUT  H43  C23  O4   112.00  3.000
 KUT  H42  C23  O4   106.08  3.000
 KUT  H43  C23  C22  108.76  3.000
 KUT  H42  C23  C22  109.11  3.000
 KUT  O4   C23  C22  113.64  3.000
 KUT  H40  C22  H41  106.76  3.000
 KUT  H40  C22  N1   110.20  3.000
 KUT  H41  C22  N1   108.46  3.000
 KUT  H40  C22  C23  108.03  3.000
 KUT  H41  C22  C23  111.67  3.000
 KUT  N1   C22  C23  111.62  3.000
 KUT  O3   C21  N1   123.36  3.000
 KUT  O3   C21  C20  122.57  3.000
 KUT  N1   C21  C20  114.06  3.000
 KUT  H35  C19  H36  107.03  3.000
 KUT  H35  C19  C20  110.93  3.000
 KUT  H36  C19  C20  108.73  3.000
 KUT  H35  C19  C18  109.90  3.000
 KUT  H36  C19  C18  109.34  3.000
 KUT  C20  C19  C18  110.82  3.000
 KUT  H28  C14  H29  106.19  3.000
 KUT  H28  C14  C13  109.73  3.000
 KUT  H29  C14  C13  109.87  3.000
 KUT  H28  C14  C15  109.07  3.000
 KUT  H29  C14  C15  109.29  3.000
 KUT  C13  C14  C15  112.49  3.000
 KUT  H30  C15  H31  106.47  3.000
 KUT  H30  C15  C16  109.31  3.000
 KUT  H31  C15  C16  109.51  3.000
 KUT  H30  C15  C14  109.75  3.000
 KUT  H31  C15  C14  109.32  3.000
 KUT  C16  C15  C14  112.30  3.000
 KUT  H32  C16  H33  107.42  3.000
 KUT  H32  C16  C17  108.10  3.000
 KUT  H33  C16  C17  111.19  3.000
 KUT  H32  C16  C15  109.84  3.000
 KUT  H33  C16  C15  109.67  3.000
 KUT  C17  C16  C15  110.55  3.000
 KUT  H26  C13  H27  105.94  3.000
 KUT  H26  C13  C12  109.58  3.000
 KUT  H27  C13  C12  108.63  3.000
 KUT  H26  C13  C14  109.09  3.000
 KUT  H27  C13  C14  109.06  3.000
 KUT  C12  C13  C14  114.22  3.000
 KUT  H24  C12  H25  105.88  3.000
 KUT  H24  C12  C11  109.38  3.000
 KUT  H25  C12  C11  108.93  3.000
 KUT  H24  C12  C13  108.71  3.000
 KUT  H25  C12  C13  109.13  3.000
 KUT  C11  C12  C13  114.46  3.000
 KUT  H22  C11  H23  105.93  3.000
 KUT  H22  C11  C10  108.66  3.000
 KUT  H23  C11  C10  109.39  3.000
 KUT  H22  C11  C12  109.59  3.000
 KUT  H23  C11  C12  109.78  3.000
 KUT  C10  C11  C12  113.22  3.000
 KUT  H13  C6   H14  106.10  3.000
 KUT  H13  C6   C7   109.46  3.000
 KUT  H14  C6   C7   109.26  3.000
 KUT  H13  C6   C5   109.36  3.000
 KUT  H14  C6   C5   109.48  3.000
 KUT  C7   C6   C5   112.95  3.000
 KUT  H11  C5   H12  106.07  3.000
 KUT  H11  C5   C4   109.36  3.000
 KUT  H12  C5   C4   109.39  3.000
 KUT  H11  C5   C6   109.48  3.000
 KUT  H12  C5   C6   109.36  3.000
 KUT  C4   C5   C6   112.95  3.000
 KUT  H9   C4   H10  105.99  3.000
 KUT  H9   C4   C3   109.23  3.000
 KUT  H10  C4   C3   109.41  3.000
 KUT  H9   C4   C5   109.23  3.000
 KUT  H10  C4   C5   109.29  3.000
 KUT  C3   C4   C5   113.41  3.000
 KUT  H5   C2   H6   105.98  3.000
 KUT  H5   C2   C3   109.17  3.000
 KUT  H6   C2   C3   109.31  3.000
 KUT  H5   C2   C1   109.09  3.000
 KUT  H6   C2   C1   109.46  3.000
 KUT  C3   C2   C1   113.56  3.000
 KUT  H3   C1   H4   106.06  3.000
 KUT  H3   C1   C    109.52  3.000
 KUT  H4   C1   C    109.35  3.000
 KUT  H3   C1   C2   109.56  3.000
 KUT  H4   C1   C2   109.23  3.000
 KUT  C    C1   C2   112.90  3.000
 KUT  H17  C8   H18  106.68  3.000
 KUT  H17  C8   C9   107.77  3.000
 KUT  H18  C8   C9   107.57  3.000
 KUT  H17  C8   C7   110.34  3.000
 KUT  H18  C8   C7   109.34  3.000
 KUT  C9   C8   C7   114.80  3.000
 KUT  H15  C7   H16  106.62  3.000
 KUT  H15  C7   C8   110.21  3.000
 KUT  H16  C7   C8   109.70  3.000
 KUT  H15  C7   C6   109.25  3.000
 KUT  H16  C7   C6   109.42  3.000
 KUT  C8   C7   C6   111.51  3.000
 KUT  H34  N    C18  118.76  3.000
 KUT  H34  N    C17  119.49  3.000
 KUT  C18  N    C17  121.60  3.000
 KUT  H1   C    H2   106.00  3.000
 KUT  H1   C    C10  108.80  3.000
 KUT  H2   C    C10  109.60  3.000
 KUT  H1   C    C1   109.09  3.000
 KUT  H2   C    C1   109.34  3.000
 KUT  C10  C    C1   113.72  3.000
 KUT  H20  C10  H21  106.06  3.000
 KUT  H20  C10  C    109.75  3.000
 KUT  H21  C10  C    109.05  3.000
 KUT  H20  C10  C11  109.62  3.000
 KUT  H21  C10  C11  109.30  3.000
 KUT  C    C10  C11  112.84  3.000
 KUT  O2   C17  N    121.55  3.000
 KUT  N    C17  C16  115.91  3.000
 KUT  O2   C17  C16  122.47  3.000
 KUT  H    C18  C34  104.46  3.000
 KUT  H    C18  N    106.36  3.000
 KUT  C34  C18  N    111.45  3.000
 KUT  H    C18  C19  108.01  3.000
 KUT  C34  C18  C19  112.64  3.000
 KUT  N    C18  C19  113.26  3.000
 KUT  H37  C20  H38  106.20  3.000
 KUT  H37  C20  C19  109.59  3.000
 KUT  H38  C20  C19  111.24  3.000
 KUT  H37  C20  C21  106.02  3.000
 KUT  H38  C20  C21  110.08  3.000
 KUT  C19  C20  C21  113.33  3.000
 KUT  H45  C24  H44  107.36  3.000
 KUT  H45  C24  O4   112.08  3.000
 KUT  H44  C24  O4   110.92  3.000
 KUT  H45  C24  C25  109.08  3.000
 KUT  H44  C24  C25  108.44  3.000
 KUT  O4   C24  C25  108.88  3.000
 KUT  H47  C25  H46  107.06  3.000
 KUT  H47  C25  O5   110.70  3.000
 KUT  H46  C25  O5   111.06  3.000
 KUT  H47  C25  C24  108.41  3.000
 KUT  H46  C25  C24  110.31  3.000
 KUT  O5   C25  C24  109.24  3.000
 KUT  H7   C3   H8   106.03  3.000
 KUT  H7   C3   C2   109.40  3.000
 KUT  H8   C3   C2   109.36  3.000
 KUT  H7   C3   C4   109.50  3.000
 KUT  H8   C3   C4   109.31  3.000
 KUT  C2   C3   C4   113.01  3.000
 KUT  H58  C31  H57  106.81  3.000
 KUT  H58  C31  O8   105.97  3.000
 KUT  H57  C31  O8   110.66  3.000
 KUT  H58  C31  C30  110.51  3.000
 KUT  H57  C31  C30  107.62  3.000
 KUT  O8   C31  C30  115.00  3.000
 KUT  H59  C32  H60  105.00  3.000
 KUT  H59  C32  O8   113.20  3.000
 KUT  H60  C32  O8   109.38  3.000
 KUT  H59  C32  C33  107.91  3.000
 KUT  H60  C32  C33  105.98  3.000
 KUT  O8   C32  C33  114.69  3.000
 KUT  H61  C33  O9   121.81  3.000
 KUT  H61  C33  C32  112.71  3.000
 KUT  O9   C33  C32  125.47  3.000
 KUT  O11  C34  C18  112.20  3.000
 KUT  O11  C34  O10  123.33  3.000
 KUT  C18  C34  O10  124.27  3.000
 KUT  O1   C9   O    122.66  3.000
 KUT  O1   C9   C8   112.51  3.000
 KUT  O    C9   C8   124.83  3.000
 KUT  H39  N1   C21  117.08  3.000
 KUT  H39  N1   C22  116.38  3.000
 KUT  C21  N1   C22  123.54  3.000
 KUT  H50  N2   C27  115.62  3.000
 KUT  H50  N2   C28  116.20  3.000
 KUT  C27  N2   C28  128.17  3.000
 KUT  H19  O1   C9   109.95  3.000
 KUT  H62  O11  C34  109.85  3.000
 KUT  C24  O4   C23  115.20  3.000
 KUT  C25  O5   C26  113.02  3.000
 KUT  C30  O7   C29  114.47  3.000
 KUT  C32  O8   C31  115.23  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_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  CONST_10  H62  O11  C34  O10     0.00   0.0  0
 KUT  CONST_11  H19  O1   C9   C8    180.00   0.0  0
 KUT  Var_01    C27  N2   C28  C29   -97.67  30.0  1
 KUT  Var_02    C31  C30  O7   C29    74.80  30.0  3
 KUT  Var_03    C24  C25  O5   C26  -177.99  30.0  1
 KUT  Var_04    C21  N1   C22  C23   102.71  30.0  3
 KUT  Var_05    C25  C24  O4   C23   175.12  30.0  3
 KUT  Var_06    C18  C19  C20  C21  -174.00  30.0  3
 KUT  Var_07    N1   C21  C20  C19  -160.20  30.0  2
 KUT  Var_08    C11  C12  C13  C14    56.91  30.0  2
 KUT  Var_09    C17  C16  C15  C14   172.79  30.0  3
 KUT  Var_10    C12  C13  C14  C15   169.32  30.0  1
 KUT  Var_11    O2   C17  C16  C15   -83.62  30.0  3
 KUT  Var_12    C13  C14  C15  C16   174.56  30.0  2
 KUT  Var_13    C10  C11  C12  C13   175.91  30.0  1
 KUT  Var_14    C    C10  C11  C12   171.78  30.0  2
 KUT  Var_15    C1   C    C10  C11   179.72  30.0  1
 KUT  Var_16    C9   C8   C7   C6   -178.15  30.0  1
 KUT  Var_17    C3   C4   C5   C6    178.80  30.0  3
 KUT  Var_18    C8   C7   C6   C5    179.18  30.0  1
 KUT  Var_19    C2   C3   C4   C5    179.71  30.0  3
 KUT  Var_20    C7   C6   C5   C4    179.24  30.0  1
 KUT  Var_21    C1   C2   C3   C4    177.97  30.0  3
 KUT  Var_22    C10  C    C1   C2    175.98  30.0  3
 KUT  Var_23    O    C9   C8   C7    131.51  30.0  2
 KUT  Var_24    C3   C2   C1   C     179.89  30.0  1
 KUT  Var_25    C33  C32  O8   C31  -102.76  30.0  3
 KUT  Var_26    O4   C23  C22  N1    -49.19  30.0  3
 KUT  Var_27    O5   C26  C27  N2    -71.21  30.0  2
 KUT  Var_28    O7   C29  C28  N2    -59.53  30.0  3
 KUT  Var_29    O5   C25  C24  O4    -67.74  30.0  3
 KUT  Var_30    O8   C31  C30  O7     61.99  30.0  3
 KUT  Var_31    O9   C33  C32  O8     -1.72  30.0  2
 KUT  Var_32    H53  C29  O7   C30    49.75  30.0  1
 KUT  Var_33    H42  C23  O4   C24   164.72  30.0  2
 KUT  Var_34    H48  C26  O5   C25   -71.30  30.0  3
 KUT  Var_35    H57  C31  O8   C32   -49.38  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-5  H62  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
 KUT  plan-6  H19  0.020

