# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 00:43:24 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: 6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7
#
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
 UKA  UKA  '6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide (non-preferred name)'  ligand  104  57  .  2021-08-24  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UKA
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
 UKA  C1    C  CR15  0  -0.043   -5.1055   3.4902  -0.0233
 UKA  N1    N  NR5   0  -0.546   -4.9507   1.0897   0.5446
 UKA  O1    O  O     0  -0.484   -6.5249   2.4834   1.5517
 UKA  C2    C  CR15  0  -0.042   -6.5407   3.5117  -0.5588
 UKA  O2    O  OH1   0  -0.651   -6.9076   4.7202  -1.1546
 UKA  C3    C  CR15  0  -0.066   -7.3392   3.2949   0.7333
 UKA  N3    N  N     0  -0.452   -5.2451  -1.0179  -0.1206
 UKA  O3    O  OH1   0  -0.661   -4.7873   4.6979   0.6085
 UKA  C4    C  CR15  0   0.169   -5.2165   2.4265   1.0655
 UKA  N4    N  N     0  -0.532   -1.5985  -0.7898  -0.4684
 UKA  C5    C  C     0   0.528   -8.6770   2.6180   0.4721
 UKA  N5    N  N     0  -0.445   -2.5445   1.2432   0.3255
 UKA  O5    O  O     0  -0.475   -0.0153   2.2590   0.3550
 UKA  C6    C  CH2   0  -0.260  -10.9283   2.9949  -0.4207
 UKA  O6    O  O     0  -0.549    4.8199  -0.6679  -1.9197
 UKA  C7    C  CH3   0  -0.704  -11.6718   4.1121  -1.1266
 UKA  N7    N  NH1   0  -0.642    0.8252   0.2606  -0.3121
 UKA  C8    C  CR15  0   0.090   -5.8273   0.0670   0.3104
 UKA  N8    N  NH1   0  -0.682    4.0236   1.4538  -1.8443
 UKA  C9    C  CR56  0  -0.013   -3.9186  -0.6977  -0.1719
 UKA  N9    N  NH1   0  -0.687    6.2853   1.0636  -1.8238
 UKA  C10   C  CR56  0   0.495   -3.7112   0.6086   0.2408
 UKA  N10   N  NT    0  -0.498    9.1932   1.6318   0.2279
 UKA  C11   C  CR6   0   0.550   -2.7685  -1.4268  -0.5355
 UKA  N11   N  N     0  -0.475   11.0567   2.9509   0.5594
 UKA  C12   C  CR6   0   0.268   -1.5441   0.4720  -0.0482
 UKA  C13   C  CH2   0  -0.267   -1.7032  -3.5354  -1.2573
 UKA  C14   C  CH1   0  -0.464   -1.5655  -4.7234  -0.2940
 UKA  C15   C  CR6   0   0.193   -0.3949  -5.5897  -0.7127
 UKA  C16   C  CR6   0   0.193   -1.4831  -4.3335   1.1665
 UKA  C17   C  CR16  0  -0.300    0.9180  -5.1278  -0.6311
 UKA  C18   C  CR16  0  -0.236    1.9781  -5.9273  -1.0332
 UKA  C19   C  CR16  0  -0.271    1.7442  -7.2057  -1.5251
 UKA  C20   C  CR16  0  -0.238    0.4415  -7.6745  -1.6142
 UKA  C21   C  CR16  0  -0.331   -0.6173  -6.8696  -1.2116
 UKA  C22   C  CR16  0  -0.306   -2.1318  -5.1305   2.1077
 UKA  C23   C  CR16  0  -0.240   -2.0592  -4.8464   3.4642
 UKA  C24   C  CR16  0  -0.272   -1.3333  -3.7483   3.9058
 UKA  C25   C  CR16  0  -0.246   -0.6844  -2.9444   2.9789
 UKA  C26   C  CR16  0  -0.306   -0.7577  -3.2350   1.6229
 UKA  C27   C  C     0   0.487   -0.1671   1.0973   0.0154
 UKA  C28   C  CH2   0  -0.297    2.2147   0.6395  -0.3665
 UKA  C29   C  CH2   0  -0.292    2.6402   1.0583  -1.7759
 UKA  C30   C  C     0   0.747    5.0318   0.5396  -1.8528
 UKA  C31   C  CH1   0  -0.103    7.4629   0.2316  -1.6626
 UKA  C32   C  CH2   0  -0.429    7.6610  -0.2285  -0.2198
 UKA  C33   C  CH2   0  -0.305    8.0231   0.9203   0.7090
 UKA  C34   C  CH2   0  -0.312    9.0831   2.1128  -1.1406
 UKA  C35   C  CH2   0  -0.456    8.7083   0.9942  -2.1016
 UKA  C36   C  CR16  0  -0.419    9.8932   2.1965   2.4986
 UKA  C37   C  CR16  0  -0.148   10.8299   2.8122   3.3019
 UKA  C38   C  CR16  0  -0.369   11.8945   3.5029   2.7318
 UKA  C39   C  CR16  0  -0.062   11.9417   3.5408   1.3510
 UKA  C40   C  CR6   0   0.538   10.0447   2.2662   1.0975
 UKA  H1    H  HCR5  0   0.269   -4.3741   3.2228  -0.7954
 UKA  H2    H  HCR5  0   0.264   -6.6849   2.6650  -1.2412
 UKA  HN2   H  HNH1  0   0.403   -9.3824   4.4184  -0.1323
 UKA  HO2   H  HOH1  0   0.474   -6.7023   4.6821  -2.0942
 UKA  H3    H  HCR5  0   0.277   -7.5090   4.2637   1.2201
 UKA  HO3   H  HOH1  0   0.455   -5.1160   5.4181   0.0568
 UKA  H4    H  HCR5  0   0.292   -4.5032   2.6049   1.8740
 UKA  H6    H  HCH2  0   0.240  -10.8383   2.1304  -1.0809
 UKA  H6A   H  HCH2  0   0.238  -11.4868   2.6675   0.4598
 UKA  HN6   H  HNH1  0   0.406   -3.7495  -3.1151  -0.9833
 UKA  H7    H  HCH3  0   0.236  -11.7859   4.9852  -0.4830
 UKA  H7A   H  HCH3  0   0.236  -11.1519   4.4210  -2.0339
 UKA  H7B   H  HCH3  0   0.249  -12.6675   3.7745  -1.4095
 UKA  HN7   H  HNH1  0   0.409    0.5528  -0.6533  -0.6402
 UKA  H8    H  HCR5  0   0.310   -6.8874   0.1767   0.4802
 UKA  HN8   H  HNH1  0   0.393    4.2340   2.4223  -1.6681
 UKA  HN9   H  HNH1  0   0.388    6.3873   2.0567  -1.6894
 UKA  H13   H  HCH2  0   0.272   -1.8179  -3.9267  -2.2705
 UKA  H13A  H  HCH2  0   0.255   -0.8067  -2.9199  -1.2597
 UKA  H14   H  HCH1  0   0.274   -2.4684  -5.3318  -0.4095
 UKA  H17   H  HCR6  0   0.242    1.1298  -4.1378  -0.2453
 UKA  H18   H  HCR6  0   0.256    2.9903  -5.5511  -0.9595
 UKA  H19   H  HCR6  0   0.256    2.5724  -7.8299  -1.8352
 UKA  H20   H  HCR6  0   0.256    0.2441  -8.6675  -1.9974
 UKA  H21   H  HCR6  0   0.252   -1.6320  -7.2424  -1.2885
 UKA  H22   H  HCR6  0   0.249   -2.7022  -5.9894   1.7725
 UKA  H23   H  HCR6  0   0.254   -2.5740  -5.4808   4.1744
 UKA  H24   H  HCR6  0   0.255   -1.2771  -3.5181   4.9619
 UKA  H25   H  HCR6  0   0.253   -0.1198  -2.0824   3.3107
 UKA  H26   H  HCR6  0   0.231   -0.2455  -2.5807   0.9292
 UKA  H28   H  HCH2  0   0.246    2.3885   1.4582   0.3310
 UKA  H28A  H  HCH2  0   0.255    2.8143  -0.2082  -0.0349
 UKA  H29   H  HCH2  0   0.253    2.0337   1.9042  -2.1008
 UKA  H29A  H  HCH2  0   0.242    2.4544   0.2441  -2.4773
 UKA  H31   H  HCH1  0   0.257    7.3449  -0.6435  -2.3032
 UKA  H32   H  HCH2  0   0.246    6.7588  -0.7167   0.1526
 UKA  H32A  H  HCH2  0   0.232    8.4609  -0.9737  -0.1939
 UKA  H33   H  HCH2  0   0.259    8.2217   0.5006   1.6920
 UKA  H33A  H  HCH2  0   0.222    7.1702   1.6051   0.8233
 UKA  H34   H  HCH2  0   0.217    8.3482   2.9311  -1.1901
 UKA  H34A  H  HCH2  0   0.273   10.0337   2.5419  -1.4413
 UKA  H35   H  HCH2  0   0.244    9.5375   0.2852  -2.1622
 UKA  H35A  H  HCH2  0   0.250    8.5725   1.4122  -3.1016
 UKA  H37   H  HCR6  0   0.266   10.7192   2.7620   4.3778
 UKA  H38   H  HCR6  0   0.257   12.6448   3.9991   3.3305
 UKA  H39   H  HCR6  0   0.253   12.7393   4.0778   0.8476
 UKA  N2    N  NH1   0  -0.624   -9.6037   3.4403  -0.0271
 UKA  O4    O  O     0  -0.482   -8.8625   1.4260   0.6650
 UKA  N6    N  NH1   0  -0.659   -2.8324  -2.6986  -0.9361
 UKA  H36   H  HCR6  0   0.267    9.0586   1.6910   2.9593

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
 UKA  C2   C1    single    1.532  0.020  1.532
 UKA  O3   C1    single    1.400  0.020  1.400
 UKA  C1   C4    single    1.526  0.020  1.526
 UKA  C1   H1    single    0.970  0.020  1.090
 UKA  C4   N1    single    1.459  0.020  1.459
 UKA  C8   N1    aromatic  1.367  0.020  1.367
 UKA  N1   C10   aromatic  1.364  0.020  1.364
 UKA  C3   O1    single    1.411  0.020  1.411
 UKA  O1   C4    single    1.397  0.020  1.397
 UKA  O2   C2    single    1.396  0.020  1.396
 UKA  C3   C2    single    1.534  0.020  1.534
 UKA  C2   H2    single    0.970  0.020  1.090
 UKA  C6   N2    single    1.452  0.020  1.452
 UKA  N2   C5    single    1.336  0.020  1.336
 UKA  N2   HN2   single    0.860  0.020  1.020
 UKA  O2   HO2   single    0.850  0.020  0.980
 UKA  C5   C3    single    1.522  0.020  1.522
 UKA  C3   H3    single    0.970  0.020  1.090
 UKA  C8   N3    aromatic  1.304  0.020  1.304
 UKA  N3   C9    aromatic  1.366  0.020  1.366
 UKA  O3   HO3   single    0.850  0.020  0.980
 UKA  C4   H4    single    0.970  0.020  1.090
 UKA  C12  N4    aromatic  1.331  0.020  1.331
 UKA  C11  N4    aromatic  1.334  0.020  1.334
 UKA  C5   O4    double    1.222  0.020  1.222
 UKA  C10  N5    aromatic  1.331  0.020  1.331
 UKA  N5   C12   aromatic  1.317  0.020  1.317
 UKA  O5   C27   double    1.220  0.020  1.220
 UKA  C7   C6    single    1.516  0.020  1.516
 UKA  C6   H6    single    0.970  0.020  1.090
 UKA  C6   H6A   single    0.970  0.020  1.090
 UKA  C11  N6    single    1.335  0.020  1.335
 UKA  N6   C13   single    1.442  0.020  1.442
 UKA  N6   HN6   single    0.860  0.020  1.020
 UKA  O6   C30   double    1.228  0.020  1.228
 UKA  C7   H7    single    0.970  0.020  1.090
 UKA  C7   H7A   single    0.970  0.020  1.090
 UKA  C7   H7B   single    0.970  0.020  1.090
 UKA  C27  N7    single    1.339  0.020  1.339
 UKA  N7   C28   single    1.441  0.020  1.441
 UKA  N7   HN7   single    0.860  0.020  1.020
 UKA  C8   H8    single    0.930  0.020  1.080
 UKA  C29  N8    single    1.440  0.020  1.440
 UKA  N8   C30   single    1.361  0.020  1.361
 UKA  N8   HN8   single    0.860  0.020  1.020
 UKA  C10  C9    aromatic  1.386  0.020  1.386
 UKA  C9   C11   aromatic  1.409  0.020  1.409
 UKA  C30  N9    single    1.359  0.020  1.359
 UKA  N9   C31   single    1.451  0.020  1.451
 UKA  N9   HN9   single    0.860  0.020  1.020
 UKA  C33  N10   single    1.451  0.020  1.451
 UKA  N10  C40   single    1.372  0.020  1.372
 UKA  N10  C34   single    1.455  0.020  1.455
 UKA  C40  N11   aromatic  1.335  0.020  1.335
 UKA  N11  C39   aromatic  1.326  0.020  1.326
 UKA  C12  C27   single    1.514  0.020  1.514
 UKA  C13  C14   single    1.536  0.020  1.536
 UKA  C13  H13   single    0.970  0.020  1.090
 UKA  C13  H13A  single    0.970  0.020  1.090
 UKA  C16  C14   single    1.514  0.020  1.514
 UKA  C14  C15   single    1.515  0.020  1.515
 UKA  C14  H14   single    0.970  0.020  1.090
 UKA  C15  C17   aromatic  1.394  0.020  1.394
 UKA  C15  C21   aromatic  1.392  0.020  1.392
 UKA  C26  C16   aromatic  1.393  0.020  1.393
 UKA  C16  C22   aromatic  1.394  0.020  1.394
 UKA  C17  C18   aromatic  1.387  0.020  1.387
 UKA  C17  H17   single    0.930  0.020  1.080
 UKA  C18  C19   aromatic  1.390  0.020  1.390
 UKA  C18  H18   single    0.930  0.020  1.080
 UKA  C20  C19   aromatic  1.387  0.020  1.387
 UKA  C19  H19   single    0.930  0.020  1.080
 UKA  C21  C20   aromatic  1.390  0.020  1.390
 UKA  C20  H20   single    0.930  0.020  1.080
 UKA  C21  H21   single    0.930  0.020  1.080
 UKA  C23  C22   aromatic  1.388  0.020  1.388
 UKA  C22  H22   single    0.930  0.020  1.080
 UKA  C24  C23   aromatic  1.388  0.020  1.388
 UKA  C23  H23   single    0.930  0.020  1.080
 UKA  C25  C24   aromatic  1.388  0.020  1.388
 UKA  C24  H24   single    0.930  0.020  1.080
 UKA  C25  C26   aromatic  1.389  0.020  1.389
 UKA  C25  H25   single    0.930  0.020  1.080
 UKA  C26  H26   single    0.930  0.020  1.080
 UKA  C28  C29   single    1.531  0.020  1.531
 UKA  C28  H28   single    0.970  0.020  1.090
 UKA  C28  H28A  single    0.970  0.020  1.090
 UKA  C29  H29   single    0.970  0.020  1.090
 UKA  C29  H29A  single    0.970  0.020  1.090
 UKA  C32  C31   single    1.527  0.020  1.527
 UKA  C31  C35   single    1.525  0.020  1.525
 UKA  C31  H31   single    0.970  0.020  1.090
 UKA  C32  C33   single    1.521  0.020  1.521
 UKA  C32  H32   single    0.970  0.020  1.090
 UKA  C32  H32A  single    0.970  0.020  1.090
 UKA  C33  H33   single    0.970  0.020  1.090
 UKA  C33  H33A  single    0.970  0.020  1.090
 UKA  C35  C34   single    1.522  0.020  1.522
 UKA  C34  H34   single    0.970  0.020  1.090
 UKA  C34  H34A  single    0.970  0.020  1.090
 UKA  C35  H35   single    0.970  0.020  1.090
 UKA  C35  H35A  single    0.970  0.020  1.090
 UKA  C36  C37   aromatic  1.379  0.020  1.379
 UKA  C36  C40   aromatic  1.411  0.020  1.411
 UKA  C36  H36   single    0.930  0.020  1.080
 UKA  C37  C38   aromatic  1.391  0.020  1.391
 UKA  C37  H37   single    0.930  0.020  1.080
 UKA  C38  C39   aromatic  1.382  0.020  1.382
 UKA  C38  H38   single    0.930  0.020  1.080
 UKA  C39  H39   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
 UKA  H1    C1   C4   112.38  3.000
 UKA  H1    C1   O3   112.13  3.000
 UKA  C4    C1   O3   107.21  3.000
 UKA  H1    C1   C2   112.46  3.000
 UKA  C4    C1   C2   101.01  3.000
 UKA  O3    C1   C2   111.02  3.000
 UKA  C10   N1   C8   106.30  3.000
 UKA  C10   N1   C4   124.63  3.000
 UKA  C8    N1   C4   129.03  3.000
 UKA  C4    O1   C3   111.23  3.000
 UKA  H2    C2   C3   110.26  3.000
 UKA  H2    C2   O2   111.59  3.000
 UKA  C3    C2   O2   110.17  3.000
 UKA  H2    C2   C1   109.26  3.000
 UKA  C3    C2   C1   101.02  3.000
 UKA  O2    C2   C1   114.04  3.000
 UKA  HO2   O2   C2   109.03  3.000
 UKA  H3    C3   C5   109.44  3.000
 UKA  H3    C3   C2   109.23  3.000
 UKA  C5    C3   C2   112.07  3.000
 UKA  H3    C3   O1   109.86  3.000
 UKA  C5    C3   O1   110.55  3.000
 UKA  C2    C3   O1   105.62  3.000
 UKA  C9    N3   C8   104.54  3.000
 UKA  HO3   O3   C1   107.97  3.000
 UKA  H4    C4   O1   110.32  3.000
 UKA  H4    C4   N1   107.15  3.000
 UKA  O1    C4   N1   109.40  3.000
 UKA  H4    C4   C1   111.50  3.000
 UKA  O1    C4   C1   106.74  3.000
 UKA  N1    C4   C1   111.75  3.000
 UKA  C12   N4   C11  120.30  3.000
 UKA  O4    C5   C3   122.70  3.000
 UKA  O4    C5   N2   123.67  3.000
 UKA  C3    C5   N2   113.59  3.000
 UKA  C12   N5   C10  111.62  3.000
 UKA  H6A   C6   H6   106.99  3.000
 UKA  H6A   C6   C7   110.19  3.000
 UKA  H6    C6   C7   110.02  3.000
 UKA  H6A   C6   N2   109.86  3.000
 UKA  H6    C6   N2   109.38  3.000
 UKA  C7    C6   N2   110.34  3.000
 UKA  H7B   C7   H7A  107.93  3.000
 UKA  H7B   C7   H7   107.81  3.000
 UKA  H7A   C7   H7   108.31  3.000
 UKA  H7B   C7   C6   109.93  3.000
 UKA  H7A   C7   C6   111.24  3.000
 UKA  H7    C7   C6   111.49  3.000
 UKA  HN7   N7   C28  119.10  3.000
 UKA  HN7   N7   C27  116.48  3.000
 UKA  C28   N7   C27  124.02  3.000
 UKA  H8    C8   N3   125.10  3.000
 UKA  H8    C8   N1   121.79  3.000
 UKA  N3    C8   N1   113.11  3.000
 UKA  HN8   N8   C30  119.51  3.000
 UKA  HN8   N8   C29  117.17  3.000
 UKA  C30   N8   C29  121.82  3.000
 UKA  C11   C9   C10  116.25  3.000
 UKA  C11   C9   N3   132.93  3.000
 UKA  C10   C9   N3   110.81  3.000
 UKA  HN9   N9   C31  117.92  3.000
 UKA  HN9   N9   C30  118.45  3.000
 UKA  C31   N9   C30  122.00  3.000
 UKA  C9    C10  N5   126.86  3.000
 UKA  C9    C10  N1   105.24  3.000
 UKA  N5    C10  N1   127.90  3.000
 UKA  C40   N10  C34  119.35  3.000
 UKA  C34   N10  C33  114.39  3.000
 UKA  C40   N10  C33  121.11  3.000
 UKA  C9    C11  N6   122.08  3.000
 UKA  C9    C11  N4   117.11  3.000
 UKA  N6    C11  N4   120.80  3.000
 UKA  C40   N11  C39  119.57  3.000
 UKA  C27   C12  N5   115.92  3.000
 UKA  C27   C12  N4   116.24  3.000
 UKA  N5    C12  N4   127.84  3.000
 UKA  H13A  C13  H13  106.69  3.000
 UKA  H13A  C13  C14  111.43  3.000
 UKA  H13   C13  C14  108.31  3.000
 UKA  H13A  C13  N6   108.52  3.000
 UKA  H13   C13  N6   109.42  3.000
 UKA  C14   C13  N6   112.30  3.000
 UKA  H14   C14  C16  106.84  3.000
 UKA  H14   C14  C15  106.88  3.000
 UKA  C16   C14  C15  111.82  3.000
 UKA  H14   C14  C13  106.85  3.000
 UKA  C15   C14  C13  109.77  3.000
 UKA  C16   C14  C13  114.25  3.000
 UKA  C21   C15  C17  118.44  3.000
 UKA  C21   C15  C14  120.09  3.000
 UKA  C17   C15  C14  121.46  3.000
 UKA  C26   C16  C22  118.17  3.000
 UKA  C22   C16  C14  118.61  3.000
 UKA  C26   C16  C14  123.19  3.000
 UKA  H17   C17  C18  118.72  3.000
 UKA  H17   C17  C15  120.51  3.000
 UKA  C18   C17  C15  120.78  3.000
 UKA  H18   C18  C19  120.08  3.000
 UKA  H18   C18  C17  119.64  3.000
 UKA  C19   C18  C17  120.28  3.000
 UKA  H19   C19  C20  120.34  3.000
 UKA  H19   C19  C18  120.21  3.000
 UKA  C20   C19  C18  119.45  3.000
 UKA  H20   C20  C21  119.67  3.000
 UKA  H20   C20  C19  120.26  3.000
 UKA  C21   C20  C19  120.07  3.000
 UKA  H21   C21  C20  119.58  3.000
 UKA  H21   C21  C15  119.44  3.000
 UKA  C20   C21  C15  120.99  3.000
 UKA  H22   C22  C23  119.46  3.000
 UKA  H22   C22  C16  119.29  3.000
 UKA  C23   C22  C16  121.24  3.000
 UKA  H23   C23  C24  120.23  3.000
 UKA  H23   C23  C22  119.76  3.000
 UKA  C24   C23  C22  120.01  3.000
 UKA  H24   C24  C25  120.28  3.000
 UKA  H24   C24  C23  120.38  3.000
 UKA  C25   C24  C23  119.34  3.000
 UKA  H25   C25  C26  119.57  3.000
 UKA  H25   C25  C24  120.02  3.000
 UKA  C26   C25  C24  120.41  3.000
 UKA  H26   C26  C25  118.31  3.000
 UKA  H26   C26  C16  120.87  3.000
 UKA  C25   C26  C16  120.81  3.000
 UKA  C12   C27  N7   113.94  3.000
 UKA  C12   C27  O5   121.22  3.000
 UKA  N7    C27  O5   124.83  3.000
 UKA  H28A  C28  H28  107.57  3.000
 UKA  H28A  C28  C29  109.88  3.000
 UKA  H28   C28  C29  109.85  3.000
 UKA  H28A  C28  N7   108.32  3.000
 UKA  H28   C28  N7   109.09  3.000
 UKA  C29   C28  N7   112.01  3.000
 UKA  H29A  C29  H29  107.03  3.000
 UKA  H29A  C29  C28  109.91  3.000
 UKA  H29   C29  C28  109.39  3.000
 UKA  H29A  C29  N8   109.77  3.000
 UKA  H29   C29  N8   107.88  3.000
 UKA  C28   C29  N8   112.70  3.000
 UKA  N9    C30  N8   115.10  3.000
 UKA  N9    C30  O6   122.65  3.000
 UKA  N8    C30  O6   122.22  3.000
 UKA  H31   C31  C35  108.69  3.000
 UKA  H31   C31  C32  109.10  3.000
 UKA  C35   C31  C32  108.46  3.000
 UKA  H31   C31  N9   107.88  3.000
 UKA  C35   C31  N9   110.13  3.000
 UKA  C32   C31  N9   112.52  3.000
 UKA  H32A  C32  H32  106.97  3.000
 UKA  H32A  C32  C33  109.03  3.000
 UKA  H32   C32  C33  109.05  3.000
 UKA  H32A  C32  C31  108.81  3.000
 UKA  H32   C32  C31  110.48  3.000
 UKA  C33   C32  C31  112.35  3.000
 UKA  H33A  C33  H33  106.74  3.000
 UKA  H33A  C33  C32  110.43  3.000
 UKA  H33   C33  C32  107.70  3.000
 UKA  H33A  C33  N10  110.76  3.000
 UKA  H33   C33  N10  109.98  3.000
 UKA  C32   C33  N10  111.09  3.000
 UKA  H34A  C34  H34  106.16  3.000
 UKA  H34A  C34  C35  109.36  3.000
 UKA  H34   C34  C35  110.71  3.000
 UKA  H34A  C34  N10  108.97  3.000
 UKA  H34   C34  N10  109.79  3.000
 UKA  C35   C34  N10  111.70  3.000
 UKA  H35A  C35  H35  106.97  3.000
 UKA  H35A  C35  C34  109.12  3.000
 UKA  H35   C35  C34  108.97  3.000
 UKA  H35A  C35  C31  110.69  3.000
 UKA  H35   C35  C31  108.13  3.000
 UKA  C34   C35  C31  112.77  3.000
 UKA  H36   C36  C40  122.01  3.000
 UKA  H36   C36  C37  119.07  3.000
 UKA  C40   C36  C37  118.91  3.000
 UKA  H37   C37  C38  120.56  3.000
 UKA  H37   C37  C36  119.25  3.000
 UKA  C38   C37  C36  120.18  3.000
 UKA  H38   C38  C39  121.15  3.000
 UKA  H38   C38  C37  122.16  3.000
 UKA  C39   C38  C37  116.69  3.000
 UKA  H39   C39  C38  120.13  3.000
 UKA  H39   C39  N11  115.70  3.000
 UKA  C38   C39  N11  124.16  3.000
 UKA  C36   C40  N11  120.46  3.000
 UKA  C36   C40  N10  122.66  3.000
 UKA  N11   C40  N10  116.87  3.000
 UKA  HN2   N2   C6   118.01  3.000
 UKA  HN2   N2   C5   118.94  3.000
 UKA  C6    N2   C5   123.05  3.000
 UKA  HN6   N6   C13  117.53  3.000
 UKA  HN6   N6   C11  116.81  3.000
 UKA  C13   N6   C11  125.62  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
 UKA  CONST_01  C9   N3   C8   N1      0.00   0.0  0
 UKA  CONST_02  C12  N5   C10  N1    180.00   0.0  0
 UKA  CONST_03  N3   C9   C10  N1      0.00   0.0  0
 UKA  CONST_04  C11  C9   C10  N1    180.00   0.0  0
 UKA  CONST_05  C10  N1   C8   N3      0.00   0.0  0
 UKA  CONST_06  N5   C10  C9   N3    180.00   0.0  0
 UKA  CONST_07  N4   C11  C9   N3    180.00   0.0  0
 UKA  CONST_08  C10  N5   C12  N4      0.00   0.0  0
 UKA  CONST_09  C10  C9   C11  N4      0.00   0.0  0
 UKA  CONST_10  C8   N1   C10  N5    180.00   0.0  0
 UKA  CONST_11  C11  C9   C10  N5      0.00   0.0  0
 UKA  CONST_12  C11  N4   C12  N5      0.00   0.0  0
 UKA  CONST_13  C9   C10  N1   C8      0.00   0.0  0
 UKA  CONST_14  C10  C9   N3   C8      0.00   0.0  0
 UKA  CONST_15  C11  C9   N3   C8    180.00   0.0  0
 UKA  CONST_16  C12  N5   C10  C9      0.00   0.0  0
 UKA  CONST_17  C12  N4   C11  C9      0.00   0.0  0
 UKA  CONST_18  C37  C36  C40  N11     0.00   0.0  0
 UKA  CONST_19  C37  C38  C39  N11     0.00   0.0  0
 UKA  CONST_20  C19  C18  C17  C15     0.00   0.0  0
 UKA  CONST_21  C19  C20  C21  C15     0.00   0.0  0
 UKA  CONST_22  C24  C25  C26  C16     0.00   0.0  0
 UKA  CONST_23  C24  C23  C22  C16     0.00   0.0  0
 UKA  CONST_24  C20  C21  C15  C17     0.00   0.0  0
 UKA  CONST_25  C20  C19  C18  C17     0.00   0.0  0
 UKA  CONST_26  C21  C15  C17  C18     0.00   0.0  0
 UKA  CONST_27  C21  C20  C19  C18     0.00   0.0  0
 UKA  CONST_28  C25  C26  C16  C22     0.00   0.0  0
 UKA  CONST_29  C25  C24  C23  C22     0.00   0.0  0
 UKA  CONST_30  C26  C16  C22  C23     0.00   0.0  0
 UKA  CONST_31  C26  C25  C24  C23     0.00   0.0  0
 UKA  CONST_32  C39  C38  C37  C36     0.00   0.0  0
 UKA  CONST_33  C39  N11  C40  C36     0.00   0.0  0
 UKA  CONST_34  C40  C36  C37  C38     0.00   0.0  0
 UKA  CONST_35  C40  N11  C39  C38     0.00   0.0  0
 UKA  CONST_36  C4   N1   C8   N3    180.00   0.0  0
 UKA  CONST_37  N5   C10  N1   C4      0.00   0.0  0
 UKA  CONST_38  C9   C10  N1   C4    180.00   0.0  0
 UKA  CONST_39  C39  N11  C40  N10   180.00   0.0  0
 UKA  CONST_40  C37  C36  C40  N10   180.00   0.0  0
 UKA  CONST_41  N6   C11  C9   N3      0.00   0.0  0
 UKA  CONST_42  C12  N4   C11  N6    180.00   0.0  0
 UKA  CONST_43  C10  C9   C11  N6    180.00   0.0  0
 UKA  CONST_44  C27  C12  N5   C10   180.00   0.0  0
 UKA  CONST_45  C27  C12  N4   C11   180.00   0.0  0
 UKA  CONST_46  C25  C26  C16  C14   180.00   0.0  0
 UKA  CONST_47  C23  C22  C16  C14   180.00   0.0  0
 UKA  CONST_48  C18  C17  C15  C14   180.00   0.0  0
 UKA  CONST_49  C20  C21  C15  C14   180.00   0.0  0
 UKA  CONST_50  H8   C8   N1   C4      0.00   0.0  0
 UKA  CONST_51  H36  C36  C40  N10     0.00   0.0  0
 UKA  CONST_52  H38  C38  C39  N11   180.00   0.0  0
 UKA  CONST_53  H18  C18  C17  C15   180.00   0.0  0
 UKA  CONST_54  H20  C20  C21  C15   180.00   0.0  0
 UKA  CONST_55  H25  C25  C26  C16   180.00   0.0  0
 UKA  CONST_56  H23  C23  C22  C16   180.00   0.0  0
 UKA  CONST_57  H21  C21  C15  C17   180.00   0.0  0
 UKA  CONST_58  H19  C19  C18  C17   180.00   0.0  0
 UKA  CONST_59  H17  C17  C18  C19   180.00   0.0  0
 UKA  CONST_60  H26  C26  C16  C22   180.00   0.0  0
 UKA  CONST_61  H24  C24  C23  C22   180.00   0.0  0
 UKA  CONST_62  H22  C22  C23  C24   180.00   0.0  0
 UKA  CONST_63  H39  C39  C38  C37   180.00   0.0  0
 UKA  CONST_64  H37  C37  C38  C39   180.00   0.0  0
 UKA  CONST_65  C13  N6   C11  N4      0.00   0.0  0
 UKA  CONST_66  C13  N6   C11  C9    180.00   0.0  0
 UKA  CONST_67  HN6  N6   C11  N4    180.00   0.0  0
 UKA  CONST_68  C6   N2   C5   C3    180.00   0.0  0
 UKA  CONST_69  C31  N9   C30  O6      0.00   0.0  0
 UKA  CONST_70  C28  N7   C27  C12   180.00   0.0  0
 UKA  CONST_71  C31  N9   C30  N8    180.00   0.0  0
 UKA  CONST_72  HN2  N2   C5   C3      0.00   0.0  0
 UKA  CONST_73  HN7  N7   C27  C12     0.00   0.0  0
 UKA  CONST_74  C6   N2   C5   O4      0.00   0.0  0
 UKA  CONST_75  C28  N7   C27  O5      0.00   0.0  0
 UKA  CONST_76  C29  N8   C30  O6      0.00   0.0  0
 UKA  CONST_77  C29  N8   C30  N9    180.00   0.0  0
 UKA  CONST_78  HN8  N8   C30  O6    180.00   0.0  0
 UKA  CONST_79  HN9  N9   C30  O6    180.00   0.0  0
 UKA  Var_01    C31  C32  C33  N10   -55.16  30.0  1
 UKA  Var_02    C31  C35  C34  N10    52.84  30.0  1
 UKA  Var_03    C33  N10  C40  N11  -176.74  30.0  1
 UKA  Var_04    C40  N10  C33  C32  -150.87  30.0  1
 UKA  Var_05    C35  C34  N10  C33   -53.59  30.0  1
 UKA  Var_06    C26  C16  C14  C15    85.23  30.0  2
 UKA  Var_07    C17  C15  C14  C16   -60.73  30.0  2
 UKA  Var_08    O5   C27  C12  N4    178.11  30.0  2
 UKA  Var_09    C16  C14  C13  N6    -55.51  30.0  3
 UKA  Var_10    C14  C13  N6   C11   115.48  30.0  3
 UKA  Var_11    C7   C6   N2   C5   -171.97  30.0  1
 UKA  Var_12    N8   C29  C28  N7    179.38  30.0  3
 UKA  Var_13    C29  C28  N7   C27   -93.78  30.0  3
 UKA  Var_14    C30  N8   C29  C28    77.06  30.0  3
 UKA  Var_15    H7   C7   C6   N2    -59.91  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
 UKA  chir_01  C1   C2  O3   C4   negativ
 UKA  chir_02  C2   O2  C3   C1   positiv
 UKA  chir_03  C3   O1  C2   C5   negativ
 UKA  chir_04  C4   O1  N1   C1   negativ
 UKA  chir_05  C31  N9  C32  C35  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
 UKA  plan-1  C3   0.020
 UKA  plan-1  C5   0.020
 UKA  plan-1  C6   0.020
 UKA  plan-1  HN2  0.020
 UKA  plan-1  N2   0.020
 UKA  plan-1  O4   0.020
 UKA  plan-2  O5   0.020
 UKA  plan-2  N7   0.020
 UKA  plan-2  C12  0.020
 UKA  plan-2  C27  0.020
 UKA  plan-2  C28  0.020
 UKA  plan-2  HN7  0.020
 UKA  plan-3  C14  0.020
 UKA  plan-3  C15  0.020
 UKA  plan-3  C17  0.020
 UKA  plan-3  C18  0.020
 UKA  plan-3  C19  0.020
 UKA  plan-3  C20  0.020
 UKA  plan-3  C21  0.020
 UKA  plan-3  H17  0.020
 UKA  plan-3  H18  0.020
 UKA  plan-3  H19  0.020
 UKA  plan-3  H20  0.020
 UKA  plan-3  H21  0.020
 UKA  plan-4  C14  0.020
 UKA  plan-4  C16  0.020
 UKA  plan-4  C22  0.020
 UKA  plan-4  C23  0.020
 UKA  plan-4  C24  0.020
 UKA  plan-4  C25  0.020
 UKA  plan-4  C26  0.020
 UKA  plan-4  H22  0.020
 UKA  plan-4  H23  0.020
 UKA  plan-4  H24  0.020
 UKA  plan-4  H25  0.020
 UKA  plan-4  H26  0.020
 UKA  plan-5  N10  0.020
 UKA  plan-5  N11  0.020
 UKA  plan-5  C36  0.020
 UKA  plan-5  C37  0.020
 UKA  plan-5  C38  0.020
 UKA  plan-5  C39  0.020
 UKA  plan-5  C40  0.020
 UKA  plan-5  H37  0.020
 UKA  plan-5  H38  0.020
 UKA  plan-5  H39  0.020
 UKA  plan-5  H36  0.020
 UKA  plan-6  N1   0.020
 UKA  plan-6  N3   0.020
 UKA  plan-6  C4   0.020
 UKA  plan-6  N4   0.020
 UKA  plan-6  N5   0.020
 UKA  plan-6  C8   0.020
 UKA  plan-6  C9   0.020
 UKA  plan-6  C10  0.020
 UKA  plan-6  C11  0.020
 UKA  plan-6  C12  0.020
 UKA  plan-6  C27  0.020
 UKA  plan-6  H8   0.020
 UKA  plan-6  N6   0.020
 UKA  plan-7  O6   0.020
 UKA  plan-7  N8   0.020
 UKA  plan-7  N9   0.020
 UKA  plan-7  C29  0.020
 UKA  plan-7  C30  0.020
 UKA  plan-7  C31  0.020
 UKA  plan-7  HN8  0.020
 UKA  plan-7  HN9  0.020
 UKA  plan-8  C11  0.020
 UKA  plan-8  C13  0.020
 UKA  plan-8  HN6  0.020
 UKA  plan-8  N6   0.020

