# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 02:38:19 2022
#   Inital geometry file: a 182 line input string
#   Ligand name: ~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
#
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
 UUK  UUK  "tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate"  ligand  77  36  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UUK
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
 UUK  N1   N  NH1   0  -0.636  12.1032  18.7149  17.4725
 UUK  N3   N  NT    0  -0.448   9.5795  19.1844  14.9227
 UUK  C4   C  CH2   0  -0.320  10.9911  19.0189  18.3458
 UUK  C5   C  C     0   0.549  13.0919  17.8632  17.7794
 UUK  C6   C  CH1   0  -0.197  14.0725  17.5959  16.6348
 UUK  C7   C  CH2   0  -0.454  13.7075  16.2609  15.9834
 UUK  C8   C  CH1   0  -0.235  14.5307  15.8846  14.7487
 UUK  C10  C  CH3   0  -0.667  14.4292  16.9301  13.6438
 UUK  C13  C  CH3   0  -0.670  17.3958  19.8773  20.0506
 UUK  C15  C  CH3   0  -0.657  19.3006  18.5542  19.1359
 UUK  C17  C  CR6   0   0.148   9.6851  21.6529  14.9984
 UUK  C20  C  CR16  0  -0.271  10.6490  23.9344  16.3001
 UUK  C21  C  CR16  0  -0.240   9.2993  23.8197  15.9975
 UUK  C22  C  CR16  0  -0.309   8.8232  22.6833  15.3556
 UUK  C24  C  CR6   0   0.132   9.8068  17.6767  12.9795
 UUK  C26  C  CR16  0  -0.236   9.8159  17.0543  10.6448
 UUK  C28  C  CR16  0  -0.236   7.9884  16.3882  12.0510
 UUK  O1   O  O     0  -0.487   8.1641  19.6348  16.5982
 UUK  C1   C  C     0   0.546   9.0009  18.8851  16.1125
 UUK  C2   C  CH2   0  -0.574   9.4056  17.6409  16.8781
 UUK  C3   C  CH2   0  -0.432   9.8662  17.9879  18.2954
 UUK  C9   C  CH3   0  -0.650  14.0769  14.5206  14.2384
 UUK  N2   N  NH1   0  -0.661  15.4289  17.5576  17.1118
 UUK  C11  C  C     0   0.763  15.9988  18.6550  17.6567
 UUK  O2   O  O2    0  -0.500  17.2116  18.3701  18.1224
 UUK  C12  C  CT    0   0.191  18.0542  19.3551  18.7795
 UUK  C14  C  CH3   0  -0.669  18.4216  20.4855  17.8262
 UUK  O3   O  O     0  -0.514  15.4558  19.7417  17.6856
 UUK  O4   O  O     0  -0.485  13.1953  17.3008  18.8578
 UUK  C16  C  CH2   0  -0.385   9.1683  20.4287  14.2836
 UUK  C18  C  CR16  0  -0.304  11.0402  21.7823  15.2955
 UUK  C19  C  CR16  0  -0.237  11.5193  22.9107  15.9458
 UUK  C23  C  CH2   0  -0.430  10.4782  18.3420  14.1566
 UUK  C25  C  CR16  0  -0.309  10.4121  17.6893  11.7277
 UUK  C27  C  CR16  0  -0.266   8.6017  16.4018  10.8039
 UUK  C29  C  CR16  0  -0.293   8.5870  17.0216  13.1299
 UUK  H7   H  HNH1  0   0.413  12.1357  19.1764  16.5785
 UUK  H6   H  HCH2  0   0.259  11.3516  19.1163  19.3705
 UUK  H5   H  HCH2  0   0.253  10.6150  19.9997  18.0531
 UUK  H8   H  HCH1  0   0.266  13.9744  18.3916  15.8905
 UUK  H10  H  HCH2  0   0.255  12.6507  16.3010  15.7017
 UUK  H9   H  HCH2  0   0.245  13.7962  15.4693  16.7345
 UUK  H11  H  HCH1  0   0.224  15.5829  15.7978  15.0401
 UUK  H17  H  HCH3  0   0.232  14.9793  16.6104  12.7576
 UUK  H15  H  HCH3  0   0.221  13.3882  17.0862  13.3480
 UUK  H16  H  HCH3  0   0.230  14.8385  17.8947  13.9470
 UUK  H21  H  HCH3  0   0.235  17.0842  19.0537  20.6951
 UUK  H19  H  HCH3  0   0.235  18.1192  20.4750  20.6064
 UUK  H20  H  HCH3  0   0.244  16.5336  20.5073  19.8445
 UUK  H25  H  HCH3  0   0.236  19.0632  17.7300  19.8102
 UUK  H26  H  HCH3  0   0.236  19.7783  18.1456  18.2443
 UUK  H27  H  HCH3  0   0.230  20.0226  19.1982  19.6370
 UUK  H32  H  HCR6  0   0.252  11.0216  24.8153  16.8069
 UUK  H33  H  HCR6  0   0.252   8.6126  24.6107  16.2703
 UUK  H34  H  HCR6  0   0.247   7.7658  22.5940  15.1363
 UUK  H38  H  HCR6  0   0.255  10.2981  17.0772   9.6760
 UUK  H40  H  HCR6  0   0.255   7.0404  15.8829  12.1836
 UUK  H1   H  HCH2  0   0.280   8.5211  17.0017  16.9404
 UUK  H2   H  HCH2  0   0.256  10.1696  17.0426  16.3880
 UUK  H4   H  HCH2  0   0.240   9.0290  18.3738  18.8795
 UUK  H3   H  HCH2  0   0.243  10.1873  17.0664  18.7840
 UUK  H12  H  HCH3  0   0.226  14.1677  13.7534  15.0093
 UUK  H13  H  HCH3  0   0.215  13.0317  14.5521  13.9212
 UUK  H14  H  HCH3  0   0.228  14.6730  14.2033  13.3816
 UUK  H18  H  HNH1  0   0.400  15.8741  16.6625  17.2422
 UUK  H22  H  HCH3  0   0.234  18.8377  20.0942  16.8964
 UUK  H23  H  HCH3  0   0.244  17.5731  21.1228  17.5879
 UUK  H24  H  HCH3  0   0.234  19.1857  21.1089  18.2919
 UUK  H28  H  HCH2  0   0.273   9.5546  20.4112  13.2629
 UUK  H29  H  HCH2  0   0.267   8.0814  20.4752  14.1993
 UUK  H30  H  HCR6  0   0.251  11.7365  21.0014  15.0119
 UUK  H31  H  HCR6  0   0.253  12.5747  22.9919  16.1730
 UUK  H36  H  HCH2  0   0.285  10.9195  17.5839  14.7985
 UUK  H35  H  HCH2  0   0.279  11.3150  18.9486  13.8028
 UUK  H37  H  HCR6  0   0.252  11.3570  18.2040  11.5952
 UUK  H39  H  HCR6  0   0.255   8.1324  15.9102   9.9615
 UUK  H41  H  HCR6  0   0.253   8.0936  17.0024  14.0946

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
 UUK  C27  C26  aromatic  1.388  0.020  1.388
 UUK  C27  C28  aromatic  1.390  0.020  1.390
 UUK  C26  C25  aromatic  1.390  0.020  1.390
 UUK  C28  C29  aromatic  1.387  0.020  1.387
 UUK  C25  C24  aromatic  1.391  0.020  1.391
 UUK  C29  C24  aromatic  1.393  0.020  1.393
 UUK  C24  C23  single    1.510  0.020  1.510
 UUK  C23  N3   single    1.451  0.020  1.451
 UUK  C16  N3   single    1.458  0.020  1.458
 UUK  C16  C17  single    1.509  0.020  1.509
 UUK  N3   C1   single    1.357  0.020  1.357
 UUK  C17  C18  aromatic  1.393  0.020  1.393
 UUK  C17  C22  aromatic  1.390  0.020  1.390
 UUK  C18  C19  aromatic  1.388  0.020  1.388
 UUK  C10  C8   single    1.525  0.020  1.525
 UUK  C1   C2   single    1.516  0.020  1.516
 UUK  C1   O1   double    1.224  0.020  1.224
 UUK  C22  C21  aromatic  1.389  0.020  1.389
 UUK  C2   C3   single    1.530  0.020  1.530
 UUK  O3   C11  double    1.215  0.020  1.215
 UUK  C19  C20  aromatic  1.390  0.020  1.390
 UUK  C21  C20  aromatic  1.388  0.020  1.388
 UUK  C14  C12  single    1.524  0.020  1.524
 UUK  N1   C4   single    1.446  0.020  1.446
 UUK  N1   C5   single    1.341  0.020  1.341
 UUK  C8   C7   single    1.531  0.020  1.531
 UUK  C8   C9   single    1.525  0.020  1.525
 UUK  C6   C7   single    1.530  0.020  1.530
 UUK  C6   N2   single    1.438  0.020  1.438
 UUK  C6   C5   single    1.531  0.020  1.531
 UUK  C11  N2   single    1.351  0.020  1.351
 UUK  C11  O2   single    1.330  0.020  1.330
 UUK  C4   C3   single    1.527  0.020  1.527
 UUK  C5   O4   double    1.221  0.020  1.221
 UUK  C12  C13  single    1.524  0.020  1.524
 UUK  C12  O2   single    1.453  0.020  1.453
 UUK  C12  C15  single    1.524  0.020  1.524
 UUK  N1   H7   single    0.860  0.020  1.020
 UUK  C4   H6   single    0.970  0.020  1.090
 UUK  C4   H5   single    0.970  0.020  1.090
 UUK  C6   H8   single    0.970  0.020  1.090
 UUK  C7   H10  single    0.970  0.020  1.090
 UUK  C7   H9   single    0.970  0.020  1.090
 UUK  C8   H11  single    0.970  0.020  1.090
 UUK  C10  H17  single    0.970  0.020  1.090
 UUK  C10  H15  single    0.970  0.020  1.090
 UUK  C10  H16  single    0.970  0.020  1.090
 UUK  C13  H21  single    0.970  0.020  1.090
 UUK  C13  H19  single    0.970  0.020  1.090
 UUK  C13  H20  single    0.970  0.020  1.090
 UUK  C15  H25  single    0.970  0.020  1.090
 UUK  C15  H26  single    0.970  0.020  1.090
 UUK  C15  H27  single    0.970  0.020  1.090
 UUK  C20  H32  single    0.930  0.020  1.080
 UUK  C21  H33  single    0.930  0.020  1.080
 UUK  C22  H34  single    0.930  0.020  1.080
 UUK  C26  H38  single    0.930  0.020  1.080
 UUK  C28  H40  single    0.930  0.020  1.080
 UUK  C2   H1   single    0.970  0.020  1.090
 UUK  C2   H2   single    0.970  0.020  1.090
 UUK  C3   H4   single    0.970  0.020  1.090
 UUK  C3   H3   single    0.970  0.020  1.090
 UUK  C9   H12  single    0.970  0.020  1.090
 UUK  C9   H13  single    0.970  0.020  1.090
 UUK  C9   H14  single    0.970  0.020  1.090
 UUK  N2   H18  single    0.860  0.020  1.020
 UUK  C14  H22  single    0.970  0.020  1.090
 UUK  C14  H23  single    0.970  0.020  1.090
 UUK  C14  H24  single    0.970  0.020  1.090
 UUK  C16  H28  single    0.970  0.020  1.090
 UUK  C16  H29  single    0.970  0.020  1.090
 UUK  C18  H30  single    0.930  0.020  1.080
 UUK  C19  H31  single    0.930  0.020  1.080
 UUK  C23  H36  single    0.970  0.020  1.090
 UUK  C23  H35  single    0.970  0.020  1.090
 UUK  C25  H37  single    0.930  0.020  1.080
 UUK  C27  H39  single    0.930  0.020  1.080
 UUK  C29  H41  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
 UUK  H7   N1   C5   118.08  3.000
 UUK  H7   N1   C4   117.69  3.000
 UUK  C5   N1   C4   124.23  3.000
 UUK  C23  N3   C16  116.03  3.000
 UUK  C16  N3   C1   116.90  3.000
 UUK  C23  N3   C1   126.83  3.000
 UUK  H5   C4   H6   106.61  3.000
 UUK  H5   C4   C3   110.14  3.000
 UUK  H6   C4   C3   109.56  3.000
 UUK  H5   C4   N1   106.99  3.000
 UUK  H6   C4   N1   109.39  3.000
 UUK  C3   C4   N1   113.87  3.000
 UUK  O4   C5   C6   121.73  3.000
 UUK  O4   C5   N1   123.88  3.000
 UUK  C6   C5   N1   114.35  3.000
 UUK  H8   C6   N2   109.24  3.000
 UUK  H8   C6   C7   108.89  3.000
 UUK  N2   C6   C7   110.06  3.000
 UUK  H8   C6   C5   108.92  3.000
 UUK  N2   C6   C5   111.15  3.000
 UUK  C7   C6   C5   108.54  3.000
 UUK  H9   C7   H10  106.34  3.000
 UUK  H9   C7   C8   109.39  3.000
 UUK  H10  C7   C8   108.70  3.000
 UUK  H9   C7   C6   108.64  3.000
 UUK  H10  C7   C6   107.94  3.000
 UUK  C8   C7   C6   115.45  3.000
 UUK  H11  C8   C9   107.70  3.000
 UUK  H11  C8   C10  108.13  3.000
 UUK  C9   C8   C10  110.55  3.000
 UUK  H11  C8   C7   108.75  3.000
 UUK  C9   C8   C7   109.25  3.000
 UUK  C10  C8   C7   112.34  3.000
 UUK  H16  C10  H15  107.83  3.000
 UUK  H16  C10  H17  107.20  3.000
 UUK  H15  C10  H17  107.59  3.000
 UUK  H16  C10  C8   112.34  3.000
 UUK  H15  C10  C8   110.94  3.000
 UUK  H17  C10  C8   110.74  3.000
 UUK  H20  C13  H19  107.75  3.000
 UUK  H20  C13  H21  108.83  3.000
 UUK  H19  C13  H21  107.58  3.000
 UUK  H20  C13  C12  112.52  3.000
 UUK  H19  C13  C12  109.05  3.000
 UUK  H21  C13  C12  110.94  3.000
 UUK  H27  C15  H26  107.88  3.000
 UUK  H27  C15  H25  107.84  3.000
 UUK  H26  C15  H25  108.51  3.000
 UUK  H27  C15  C12  109.81  3.000
 UUK  H26  C15  C12  111.34  3.000
 UUK  H25  C15  C12  111.33  3.000
 UUK  C18  C17  C16  120.63  3.000
 UUK  C18  C17  C22  118.65  3.000
 UUK  C16  C17  C22  120.72  3.000
 UUK  H32  C20  C19  120.22  3.000
 UUK  H32  C20  C21  120.27  3.000
 UUK  C19  C20  C21  119.51  3.000
 UUK  H33  C21  C22  119.79  3.000
 UUK  H33  C21  C20  120.10  3.000
 UUK  C22  C21  C20  120.10  3.000
 UUK  H34  C22  C21  119.69  3.000
 UUK  H34  C22  C17  119.47  3.000
 UUK  C21  C22  C17  120.84  3.000
 UUK  C29  C24  C25  118.86  3.000
 UUK  C29  C24  C23  120.85  3.000
 UUK  C25  C24  C23  120.29  3.000
 UUK  H38  C26  C27  120.16  3.000
 UUK  H38  C26  C25  119.78  3.000
 UUK  C27  C26  C25  120.06  3.000
 UUK  H40  C28  C29  119.73  3.000
 UUK  H40  C28  C27  120.06  3.000
 UUK  C29  C28  C27  120.21  3.000
 UUK  C2   C1   O1   119.00  3.000
 UUK  O1   C1   N3   120.30  3.000
 UUK  C2   C1   N3   120.68  3.000
 UUK  H2   C2   H1   105.82  3.000
 UUK  H2   C2   C3   109.32  3.000
 UUK  H1   C2   C3   108.87  3.000
 UUK  H2   C2   C1   114.31  3.000
 UUK  H1   C2   C1   107.02  3.000
 UUK  C3   C2   C1   111.22  3.000
 UUK  H3   C3   H4   106.54  3.000
 UUK  H3   C3   C2   108.17  3.000
 UUK  H4   C3   C2   110.19  3.000
 UUK  H3   C3   C4   109.79  3.000
 UUK  H4   C3   C4   107.99  3.000
 UUK  C2   C3   C4   113.93  3.000
 UUK  H14  C9   H13  107.64  3.000
 UUK  H14  C9   H12  107.75  3.000
 UUK  H13  C9   H12  107.75  3.000
 UUK  H14  C9   C8   111.11  3.000
 UUK  H13  C9   C8   110.85  3.000
 UUK  H12  C9   C8   111.57  3.000
 UUK  H18  N2   C11  118.86  3.000
 UUK  H18  N2   C6   118.88  3.000
 UUK  C11  N2   C6   120.65  3.000
 UUK  O3   C11  O2   126.21  3.000
 UUK  O2   C11  N2   110.60  3.000
 UUK  O3   C11  N2   123.19  3.000
 UUK  C12  O2   C11  122.81  3.000
 UUK  C14  C12  O2   111.09  3.000
 UUK  O2   C12  C15  102.93  3.000
 UUK  C14  C12  C15  109.82  3.000
 UUK  C15  C12  C13  109.78  3.000
 UUK  O2   C12  C13  111.03  3.000
 UUK  C14  C12  C13  111.83  3.000
 UUK  H24  C14  H23  107.78  3.000
 UUK  H24  C14  H22  107.55  3.000
 UUK  H23  C14  H22  108.72  3.000
 UUK  H24  C14  C12  109.02  3.000
 UUK  H23  C14  C12  112.56  3.000
 UUK  H22  C14  C12  111.04  3.000
 UUK  H29  C16  H28  106.32  3.000
 UUK  H29  C16  C17  110.07  3.000
 UUK  H28  C16  C17  109.56  3.000
 UUK  H29  C16  N3   110.56  3.000
 UUK  H28  C16  N3   107.24  3.000
 UUK  C17  C16  N3   112.84  3.000
 UUK  H30  C18  C19  119.12  3.000
 UUK  H30  C18  C17  120.14  3.000
 UUK  C19  C18  C17  120.74  3.000
 UUK  H31  C19  C18  119.73  3.000
 UUK  H31  C19  C20  120.12  3.000
 UUK  C18  C19  C20  120.15  3.000
 UUK  H35  C23  H36  105.51  3.000
 UUK  H35  C23  C24  109.45  3.000
 UUK  H36  C23  C24  109.49  3.000
 UUK  H35  C23  N3   108.86  3.000
 UUK  H36  C23  N3   110.16  3.000
 UUK  C24  C23  N3   113.09  3.000
 UUK  H37  C25  C26  119.72  3.000
 UUK  H37  C25  C24  119.58  3.000
 UUK  C26  C25  C24  120.70  3.000
 UUK  H39  C27  C28  120.17  3.000
 UUK  H39  C27  C26  120.25  3.000
 UUK  C28  C27  C26  119.58  3.000
 UUK  H41  C29  C28  119.20  3.000
 UUK  H41  C29  C24  120.21  3.000
 UUK  C28  C29  C24  120.59  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
 UUK  CONST_01  C20  C19  C18  C17     0.00   0.0  0
 UUK  CONST_02  C20  C21  C22  C17     0.00   0.0  0
 UUK  CONST_03  C18  C17  C22  C21     0.00   0.0  0
 UUK  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 UUK  CONST_05  C19  C18  C17  C22     0.00   0.0  0
 UUK  CONST_06  C19  C20  C21  C22     0.00   0.0  0
 UUK  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 UUK  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 UUK  CONST_09  C29  C28  C27  C26     0.00   0.0  0
 UUK  CONST_10  C29  C24  C25  C26     0.00   0.0  0
 UUK  CONST_11  C25  C26  C27  C28     0.00   0.0  0
 UUK  CONST_12  C25  C24  C29  C28     0.00   0.0  0
 UUK  CONST_13  C16  C17  C22  C21   180.00   0.0  0
 UUK  CONST_14  C23  C24  C25  C26   180.00   0.0  0
 UUK  CONST_15  C23  C24  C29  C28   180.00   0.0  0
 UUK  CONST_16  C19  C18  C17  C16   180.00   0.0  0
 UUK  CONST_17  H31  C19  C18  C17   180.00   0.0  0
 UUK  CONST_18  H33  C21  C22  C17   180.00   0.0  0
 UUK  CONST_19  H30  C18  C19  C20   180.00   0.0  0
 UUK  CONST_20  H34  C22  C21  C20   180.00   0.0  0
 UUK  CONST_21  H31  C19  C20  C21   180.00   0.0  0
 UUK  CONST_22  H30  C18  C17  C22   180.00   0.0  0
 UUK  CONST_23  H32  C20  C21  C22   180.00   0.0  0
 UUK  CONST_24  H38  C26  C25  C24   180.00   0.0  0
 UUK  CONST_25  H40  C28  C29  C24   180.00   0.0  0
 UUK  CONST_26  H40  C28  C27  C26   180.00   0.0  0
 UUK  CONST_27  H38  C26  C27  C28   180.00   0.0  0
 UUK  CONST_28  H34  C22  C17  C18   180.00   0.0  0
 UUK  CONST_29  H32  C20  C19  C18   180.00   0.0  0
 UUK  CONST_30  H33  C21  C20  C19   180.00   0.0  0
 UUK  CONST_31  H39  C27  C26  C25   180.00   0.0  0
 UUK  CONST_32  H41  C29  C24  C25   180.00   0.0  0
 UUK  CONST_33  H37  C25  C26  C27   180.00   0.0  0
 UUK  CONST_34  H41  C29  C28  C27   180.00   0.0  0
 UUK  CONST_35  H39  C27  C28  C29   180.00   0.0  0
 UUK  CONST_36  H37  C25  C24  C29   180.00   0.0  0
 UUK  CONST_37  C6   C5   N1   C4    180.00   0.0  0
 UUK  CONST_38  O4   C5   N1   C4      0.00   0.0  0
 UUK  CONST_39  C23  N3   C1   O1    180.00   0.0  0
 UUK  CONST_40  C16  N3   C1   O1      0.00   0.0  0
 UUK  CONST_41  C23  N3   C1   C2      0.00   0.0  0
 UUK  CONST_42  C16  N3   C1   C2    180.00   0.0  0
 UUK  CONST_43  H7   N1   C5   C6      0.00   0.0  0
 UUK  CONST_44  H7   N1   C5   O4    180.00   0.0  0
 UUK  Var_01    C25  C24  C23  N3    133.04  30.0  2
 UUK  Var_02    C29  C24  C23  N3    -48.10  30.0  2
 UUK  Var_03    C18  C17  C16  N3     52.18  30.0  2
 UUK  Var_04    C22  C17  C16  N3   -128.81  30.0  2
 UUK  Var_05    H28  C16  C17  C22   111.79  30.0  2
 UUK  Var_06    H29  C16  C17  C22    -4.78  30.0  2
 UUK  Var_07    H28  C16  C17  C18   -67.22  30.0  2
 UUK  Var_08    H29  C16  C17  C18   176.21  30.0  2
 UUK  Var_09    H36  C23  C24  C25  -103.71  30.0  2
 UUK  Var_10    H35  C23  C24  C25    11.50  30.0  2
 UUK  Var_11    H36  C23  C24  C29    75.16  30.0  2
 UUK  Var_12    H35  C23  C24  C29  -169.64  30.0  2
 UUK  Var_13    C23  N3   C16  C17  -114.15  30.0  3
 UUK  Var_14    C1   N3   C16  C17    71.11  30.0  3
 UUK  Var_15    C16  N3   C23  C24   -71.43  30.0  3
 UUK  Var_16    C1   N3   C23  C24   102.70  30.0  3
 UUK  Var_17    C2   C3   C4   N1    -49.79  30.0  3
 UUK  Var_18    C3   C2   C1   N3    124.09  30.0  3
 UUK  Var_19    C1   C2   C3   C4    -55.09  30.0  1
 UUK  Var_20    C3   C4   N1   C5    -81.97  30.0  3
 UUK  Var_21    C10  C8   C7   C6    -58.42  30.0  1
 UUK  Var_22    C9   C8   C7   C6    178.52  30.0  1
 UUK  Var_23    O3   C11  N2   C6     -5.69  30.0  1
 UUK  Var_24    O2   C11  N2   C6    175.14  30.0  1
 UUK  Var_25    C11  O2   C12  C13    61.88  30.0  3
 UUK  Var_26    C11  O2   C12  C15   179.29  30.0  3
 UUK  Var_27    C3   C2   C1   O1    -54.26  30.0  3
 UUK  Var_28    C12  O2   C11  N2   -179.16  30.0  3
 UUK  Var_29    C14  C12  O2   C11   -63.24  30.0  3
 UUK  Var_30    O3   C11  O2   C12     1.70  30.0  2
 UUK  Var_31    H4   C3   C4   N1   -172.54  30.0  3
 UUK  Var_32    H3   C3   C4   N1     71.68  30.0  3
 UUK  Var_33    H1   C2   C1   N3   -117.12  30.0  3
 UUK  Var_34    H2   C2   C1   N3     -0.31  30.0  3
 UUK  Var_35    H1   C2   C3   C4   -172.77  30.0  1
 UUK  Var_36    H2   C2   C3   C4     72.08  30.0  1
 UUK  Var_37    H6   C4   N1   C5     40.98  30.0  3
 UUK  Var_38    H5   C4   N1   C5    156.09  30.0  3
 UUK  Var_39    H11  C8   C7   C6     61.23  30.0  1
 UUK  Var_40    H17  C10  C8   C7   -176.85  30.0  3
 UUK  Var_41    H15  C10  C8   C7    -57.46  30.0  3
 UUK  Var_42    H16  C10  C8   C7     63.31  30.0  3
 UUK  Var_43    H12  C9   C8   C7    -57.38  30.0  3
 UUK  Var_44    H13  C9   C8   C7     62.71  30.0  3
 UUK  Var_45    H14  C9   C8   C7   -177.65  30.0  3
 UUK  Var_46    H10  C7   C8   C10    63.00  30.0  3
 UUK  Var_47    H9   C7   C8   C10   178.72  30.0  3
 UUK  Var_48    H12  C9   C8   C10   178.50  30.0  3
 UUK  Var_49    H13  C9   C8   C10   -61.41  30.0  3
 UUK  Var_50    H14  C9   C8   C10    58.23  30.0  3
 UUK  Var_51    H22  C14  C12  C13  -176.65  30.0  3
 UUK  Var_52    H23  C14  C12  C13   -54.50  30.0  3
 UUK  Var_53    H24  C14  C12  C13    65.03  30.0  3
 UUK  Var_54    H25  C15  C12  C13    57.28  30.0  3
 UUK  Var_55    H26  C15  C12  C13   178.51  30.0  3
 UUK  Var_56    H27  C15  C12  C13   -62.07  30.0  3
 UUK  Var_57    H22  C14  C12  C15    61.21  30.0  3
 UUK  Var_58    H23  C14  C12  C15  -176.64  30.0  3
 UUK  Var_59    H24  C14  C12  C15   -57.10  30.0  3
 UUK  Var_60    H21  C13  C12  C15   -61.28  30.0  3
 UUK  Var_61    H19  C13  C12  C15    57.03  30.0  3
 UUK  Var_62    H20  C13  C12  C15   176.52  30.0  3
 UUK  Var_63    H1   C2   C1   O1     64.54  30.0  3
 UUK  Var_64    H2   C2   C1   O1   -178.66  30.0  3
 UUK  Var_65    H36  C23  N3   C1    -20.18  30.0  1
 UUK  Var_66    H35  C23  N3   C1   -135.43  30.0  1
 UUK  Var_67    H28  C16  N3   C1   -168.15  30.0  1
 UUK  Var_68    H29  C16  N3   C1    -52.65  30.0  1
 UUK  Var_69    H4   C3   C2   C1     66.45  30.0  3
 UUK  Var_70    H3   C3   C2   C1   -177.46  30.0  3
 UUK  Var_71    H6   C4   C3   C2   -172.65  30.0  2
 UUK  Var_72    H5   C4   C3   C2     70.39  30.0  2
 UUK  Var_73    H7   N1   C4   C3     98.24  30.0  2
 UUK  Var_74    H17  C10  C8   C9    -54.53  30.0  3
 UUK  Var_75    H15  C10  C8   C9     64.87  30.0  3
 UUK  Var_76    H16  C10  C8   C9   -174.37  30.0  3
 UUK  Var_77    H10  C7   C8   C9    -60.06  30.0  3
 UUK  Var_78    H9   C7   C8   C9     55.66  30.0  3
 UUK  Var_79    H18  N2   C11  O2      9.77  30.0  2
 UUK  Var_80    H22  C14  C12  O2    -51.98  30.0  3
 UUK  Var_81    H23  C14  C12  O2     70.17  30.0  3
 UUK  Var_82    H24  C14  C12  O2   -170.30  30.0  3
 UUK  Var_83    H21  C13  C12  O2     51.86  30.0  3
 UUK  Var_84    H19  C13  C12  O2    170.17  30.0  3
 UUK  Var_85    H20  C13  C12  O2    -70.33  30.0  3
 UUK  Var_86    H25  C15  C12  O2    -61.01  30.0  3
 UUK  Var_87    H26  C15  C12  O2     60.22  30.0  3
 UUK  Var_88    H27  C15  C12  O2    179.64  30.0  3
 UUK  Var_89    H21  C13  C12  C14   176.56  30.0  3
 UUK  Var_90    H19  C13  C12  C14   -65.13  30.0  3
 UUK  Var_91    H20  C13  C12  C14    54.37  30.0  3
 UUK  Var_92    H25  C15  C12  C14  -179.38  30.0  3
 UUK  Var_93    H26  C15  C12  C14   -58.15  30.0  3
 UUK  Var_94    H27  C15  C12  C14    61.27  30.0  3
 UUK  Var_95    H18  N2   C11  O3   -171.05  30.0  2
 UUK  Var_96    H36  C23  N3   C16   165.68  30.0  1
 UUK  Var_97    H35  C23  N3   C16    50.44  30.0  1
 UUK  Var_98    H28  C16  N3   C23     6.58  30.0  1
 UUK  Var_99    H29  C16  N3   C23   122.09  30.0  1

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
 UUK  chir_01  C6  C7  N2  C5  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
 UUK  plan-1  C17  0.020
 UUK  plan-1  C20  0.020
 UUK  plan-1  C21  0.020
 UUK  plan-1  C22  0.020
 UUK  plan-1  C16  0.020
 UUK  plan-1  C18  0.020
 UUK  plan-1  C19  0.020
 UUK  plan-1  H32  0.020
 UUK  plan-1  H33  0.020
 UUK  plan-1  H34  0.020
 UUK  plan-1  H30  0.020
 UUK  plan-1  H31  0.020
 UUK  plan-2  C24  0.020
 UUK  plan-2  C26  0.020
 UUK  plan-2  C28  0.020
 UUK  plan-2  C23  0.020
 UUK  plan-2  C25  0.020
 UUK  plan-2  C27  0.020
 UUK  plan-2  C29  0.020
 UUK  plan-2  H38  0.020
 UUK  plan-2  H40  0.020
 UUK  plan-2  H37  0.020
 UUK  plan-2  H39  0.020
 UUK  plan-2  H41  0.020
 UUK  plan-3  N1   0.020
 UUK  plan-3  C4   0.020
 UUK  plan-3  C5   0.020
 UUK  plan-3  C6   0.020
 UUK  plan-3  O4   0.020
 UUK  plan-3  H7   0.020
 UUK  plan-4  N3   0.020
 UUK  plan-4  O1   0.020
 UUK  plan-4  C1   0.020
 UUK  plan-4  C2   0.020
 UUK  plan-4  C16  0.020
 UUK  plan-4  C23  0.020
 UUK  plan-5  N2   0.020
 UUK  plan-5  C11  0.020
 UUK  plan-5  O2   0.020
 UUK  plan-5  O3   0.020

