# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 03:58:00 2020
#   Inital geometry file: a 261 line input string
#   Ligand name: N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyltridec-2-enamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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
 TUM  TUM  'N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyltridec-2-enamide (non-preferred name)'  ligand  117  57  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TUM
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
 TUM  C4   C  C1    0  -0.408   3.6397   1.8582   1.1247
 TUM  C5   C  C     0   0.574   2.4244   1.9514   0.2837
 TUM  C8   C  CH1   0  -0.129  -0.0317   2.0875   0.4044
 TUM  C13  C  CH1   0   0.048  -2.9065   1.7431   0.4458
 TUM  C15  C  CH1   0  -0.002  -5.3998   2.4217   0.4107
 TUM  C17  C  CH1   0   0.007  -6.6934   2.3026  -0.4075
 TUM  C20  C  CH1   0  -0.039  -8.4438   1.4079   0.9088
 TUM  C22  C  CH1   0  -0.032  -7.9355   2.7437   0.3633
 TUM  C26  C  CR16  0  -0.539  -6.7671  -2.6056   1.1967
 TUM  O6   O  O     0  -0.509   2.4646   2.1105  -0.9327
 TUM  N7   N  NH1   0  -0.661   1.2711   1.8728   0.9762
 TUM  C9   C  CH1   0  -0.008  -0.8869   2.9426   1.3326
 TUM  O10  O  OH1   0  -0.660  -0.2575   4.1921   1.4816
 TUM  C11  C  CH1   0  -0.010  -2.3098   3.1057   0.7874
 TUM  O12  O  OH1   0  -0.675  -2.3228   3.9142  -0.3643
 TUM  C14  C  CH2   0  -0.529  -4.2301   1.7693  -0.3122
 TUM  O16  O  OH1   0  -0.661  -5.1988   3.7906   0.6887
 TUM  O18  O  O2    0  -0.499  -6.9369   0.9463  -0.7992
 TUM  C19  C  CH1   0   0.202  -8.1513   0.4917  -0.2738
 TUM  O21  O  OH1   0  -0.653  -9.8045   1.3710   1.2165
 TUM  O23  O  OH1   0  -0.671  -8.8553   3.2912  -0.5487
 TUM  N24  N  NR6   0  -0.563  -8.0192  -0.9140   0.0750
 TUM  C25  C  CR16  0   0.108  -6.9666  -1.3267   0.8401
 TUM  C27  C  CR6   0   0.574  -7.7076  -3.6158   0.7725
 TUM  O28  O  O     0  -0.457  -7.6508  -4.8009   1.0373
 TUM  N29  N  NR16  0  -0.735  -8.7387  -3.1137  -0.0059
 TUM  C30  C  CR6   0   0.740  -8.9574  -1.8178  -0.3919
 TUM  O31  O  O     0  -0.471  -9.9007  -1.5028  -1.0841
 TUM  O32  O  O2    0  -0.484  -2.0232   1.0181  -0.3884
 TUM  C33  C  CH1   0   0.347  -0.7684   0.7672   0.1653
 TUM  O34  O  O2    0  -0.511  -0.0599   0.0086  -0.7501
 TUM  C35  C  CH1   0   0.279   0.0099  -1.3715  -0.5091
 TUM  O36  O  O2    0  -0.495  -1.2295  -1.9953  -0.5562
 TUM  C37  C  CH1   0  -0.015  -1.8997  -1.9683  -1.8097
 TUM  C38  C  CH2   0  -0.170  -3.2123  -2.6991  -1.6296
 TUM  O39  O  OH1   0  -0.657  -4.0145  -1.9952  -0.7115
 TUM  C40  C  CH1   0  -0.003  -1.0213  -2.6261  -2.8778
 TUM  O41  O  OH1   0  -0.674  -1.5979  -2.5141  -4.1610
 TUM  C42  C  CH1   0   0.048   0.3393  -1.9381  -2.9321
 TUM  O43  O  OH1   0  -0.663   1.2171  -2.5908  -3.8114
 TUM  C44  C  CH1   0  -0.174   0.9749  -1.9497  -1.5447
 TUM  N45  N  NH1   0  -0.635   2.2299  -1.2455  -1.5235
 TUM  C46  C  C     0   0.527   3.4312  -1.8478  -1.4435
 TUM  O47  O  O     0  -0.506   3.5730  -3.0540  -1.2960
 TUM  C48  C  CH3   0  -0.789   4.6152  -0.9193  -1.5448
 TUM  H1   H  H     0   0.259   3.5165   1.6317   2.1793
 TUM  H4   H  HCH1  0   0.270   0.0900   2.5917  -0.5577
 TUM  H5   H  HCH1  0   0.226  -3.0496   1.2067   1.3976
 TUM  H6   H  HCH1  0   0.229  -5.5394   1.9307   1.3834
 TUM  H7   H  HCH1  0   0.253  -6.5776   2.9088  -1.3137
 TUM  H8   H  HCH1  0   0.250  -7.8282   1.1157   1.7705
 TUM  H9   H  HCH1  0   0.255  -7.6969   3.4502   1.1662
 TUM  H11  H  HNH1  0   0.402   1.3296   1.7592   1.9766
 TUM  H12  H  HCH1  0   0.230  -0.9669   2.4252   2.3011
 TUM  H13  H  HOH1  0   0.461  -0.6237   4.6322   2.2559
 TUM  H14  H  HCH1  0   0.238  -2.9135   3.5486   1.5905
 TUM  H15  H  HOH1  0   0.451  -1.7968   4.6996  -0.1740
 TUM  H16  H  HCH2  0   0.243  -4.0846   2.2546  -1.2838
 TUM  H17  H  HCH2  0   0.274  -4.4835   0.7290  -0.5261
 TUM  H18  H  HOH1  0   0.450  -4.6921   4.1826  -0.0322
 TUM  H19  H  HCH1  0   0.275  -8.9570   0.5570  -1.0071
 TUM  H20  H  HOH1  0   0.470  -9.9309   1.6955   2.1137
 TUM  H21  H  HOH1  0   0.449  -9.7277   3.2750  -0.1376
 TUM  H22  H  HCR6  0   0.317  -6.2740  -0.5563   1.1462
 TUM  H23  H  HNR6  0   0.429  -9.4261  -3.7806  -0.3358
 TUM  H24  H  HCH1  0   0.191  -0.8673   0.2293   1.1264
 TUM  H25  H  HCH1  0   0.256   0.3920  -1.5572   0.5018
 TUM  H26  H  HCH1  0   0.235  -2.1102  -0.9345  -2.1092
 TUM  H27  H  HCH2  0   0.203  -3.6998  -2.7754  -2.6087
 TUM  H28  H  HCH2  0   0.198  -3.0110  -3.7250  -1.2902
 TUM  H29  H  HOH1  0   0.457  -4.8616  -2.4455  -0.6488
 TUM  H30  H  HCH1  0   0.224  -0.8612  -3.6806  -2.6082
 TUM  H31  H  HOH1  0   0.463  -2.1433  -3.2867  -4.3307
 TUM  H32  H  HCH1  0   0.213   0.1812  -0.8938  -3.2452
 TUM  H33  H  HOH1  0   0.450   0.8171  -2.5772  -4.6876
 TUM  H34  H  HCH1  0   0.280   1.1699  -2.9864  -1.2615
 TUM  H35  H  HNH1  0   0.404   2.2020  -0.2441  -1.6493
 TUM  H36  H  HCH3  0   0.262   5.2432  -1.0256  -0.6606
 TUM  H37  H  HCH3  0   0.266   5.2194  -1.2026  -2.4069
 TUM  H38  H  HCH3  0   0.245   4.3391   0.1278  -1.6447
 TUM  C1   C  C1    0  -0.134   4.8511   2.0934   0.6246
 TUM  C2   C  CH2   0  -0.488   6.1233   2.0734   1.3977
 TUM  C3   C  CH2   0  -0.426   7.1498   1.1080   0.8025
 TUM  C6   C  CH2   0  -0.411   8.5119   1.2143   1.4763
 TUM  C7   C  CH2   0  -0.412   9.5409   0.2545   0.8920
 TUM  C10  C  CH2   0  -0.411  10.9284   0.4162   1.5010
 TUM  C12  C  CH2   0  -0.409  11.9525  -0.5530   0.9232
 TUM  C16  C  CH2   0  -0.420  13.3585  -0.3460   1.4737
 TUM  C18  C  CH2   0  -0.394  14.3677  -1.3365   0.9044
 TUM  C21  C  CH1   0  -0.231  15.8209  -1.0813   1.3087
 TUM  C23  C  CH3   0  -0.658  16.0270  -1.1830   2.8172
 TUM  C24  C  CH3   0  -0.652  16.7520  -2.0431   0.5770
 TUM  H2   H  H     0   0.255   4.9406   2.3316  -0.4320
 TUM  H3   H  HCH2  0   0.243   6.5468   3.0843   1.3818
 TUM  H39  H  HCH2  0   0.239   5.9346   1.8275   2.4458
 TUM  H40  H  HCH2  0   0.224   6.7746   0.0832   0.8856
 TUM  H41  H  HCH2  0   0.220   7.2606   1.3107  -0.2680
 TUM  H42  H  HCH2  0   0.211   8.8775   2.2423   1.3798
 TUM  H43  H  HCH2  0   0.212   8.4047   1.0270   2.5501
 TUM  H44  H  HCH2  0   0.208   9.1979  -0.7764   1.0324
 TUM  H45  H  HCH2  0   0.207   9.6052   0.4088  -0.1908
 TUM  H46  H  HCH2  0   0.206  11.2726   1.4443   1.3416
 TUM  H47  H  HCH2  0   0.207  10.8699   0.2803   2.5865
 TUM  H48  H  HCH2  0   0.206  11.6306  -1.5815   1.1222
 TUM  H49  H  HCH2  0   0.206  11.9728  -0.4488  -0.1675
 TUM  H50  H  HCH2  0   0.204  13.6865   0.6754   1.2484
 TUM  H51  H  HCH2  0   0.212  13.3307  -0.4228   2.5651
 TUM  H52  H  HCH2  0   0.202  14.0866  -2.3542   1.2025
 TUM  H53  H  HCH2  0   0.210  14.3010  -1.3153  -0.1895
 TUM  H54  H  HCH1  0   0.208  16.0803  -0.0615   0.9988
 TUM  H55  H  HCH3  0   0.224  17.0709  -1.0070   3.0834
 TUM  H56  H  HCH3  0   0.228  15.4256  -0.4568   3.3651
 TUM  H57  H  HCH3  0   0.210  15.7575  -2.1787   3.1804
 TUM  H58  H  HCH3  0   0.222  16.6428  -1.9567  -0.5059
 TUM  H59  H  HCH3  0   0.223  17.7982  -1.8506   0.8215
 TUM  H60  H  HCH3  0   0.211  16.5349  -3.0790   0.8494
 TUM  H10  H  HCR6  0   0.305  -5.9223  -2.8800   1.8095

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
 TUM  O10  C9   single  1.407  0.020  1.407
 TUM  O12  C11  single  1.407  0.020  1.407
 TUM  C11  C9   single  1.532  0.020  1.532
 TUM  C11  C13  single  1.526  0.020  1.526
 TUM  C9   C8   single  1.524  0.020  1.524
 TUM  O23  C22  single  1.406  0.020  1.406
 TUM  C22  C20  single  1.530  0.020  1.530
 TUM  C22  C17  single  1.527  0.020  1.527
 TUM  O16  C15  single  1.411  0.020  1.411
 TUM  C14  C13  single  1.525  0.020  1.525
 TUM  C14  C15  single  1.522  0.020  1.522
 TUM  C13  O32  single  1.415  0.020  1.415
 TUM  C8   N7   single  1.439  0.020  1.439
 TUM  C8   C33  single  1.531  0.020  1.531
 TUM  C4   C5   single  1.481  0.020  1.481
 TUM  N7   C5   single  1.348  0.020  1.348
 TUM  C20  O21  single  1.396  0.020  1.396
 TUM  C20  C19  single  1.524  0.020  1.524
 TUM  C15  C17  single  1.535  0.020  1.535
 TUM  C5   O6   double  1.227  0.020  1.227
 TUM  C17  O18  single  1.433  0.020  1.433
 TUM  O32  C33  single  1.394  0.020  1.394
 TUM  C26  C25  double  1.343  0.020  1.343
 TUM  C26  C27  single  1.444  0.020  1.444
 TUM  C25  N24  single  1.365  0.020  1.365
 TUM  C33  O34  single  1.384  0.020  1.384
 TUM  C19  N24  single  1.454  0.020  1.454
 TUM  C19  O18  single  1.399  0.020  1.399
 TUM  N24  C30  single  1.384  0.020  1.384
 TUM  C27  O28  double  1.216  0.020  1.216
 TUM  C27  N29  single  1.386  0.020  1.386
 TUM  O34  C35  single  1.403  0.020  1.403
 TUM  N29  C30  single  1.370  0.020  1.370
 TUM  C30  O31  double  1.212  0.020  1.212
 TUM  C35  O36  single  1.388  0.020  1.388
 TUM  C35  C44  single  1.529  0.020  1.529
 TUM  O36  C37  single  1.422  0.020  1.422
 TUM  C37  C38  single  1.513  0.020  1.513
 TUM  C37  C40  single  1.531  0.020  1.531
 TUM  O47  C46  double  1.223  0.020  1.223
 TUM  N45  C44  single  1.439  0.020  1.439
 TUM  N45  C46  single  1.346  0.020  1.346
 TUM  C38  O39  single  1.408  0.020  1.408
 TUM  C44  C42  single  1.526  0.020  1.526
 TUM  C46  C48  single  1.508  0.020  1.508
 TUM  C42  C40  single  1.526  0.020  1.526
 TUM  C42  O43  single  1.403  0.020  1.403
 TUM  C40  O41  single  1.411  0.020  1.411
 TUM  C4   H1   single  0.930  0.020  1.080
 TUM  C8   H4   single  0.970  0.020  1.090
 TUM  C13  H5   single  0.970  0.020  1.090
 TUM  C15  H6   single  0.970  0.020  1.090
 TUM  C17  H7   single  0.970  0.020  1.090
 TUM  C20  H8   single  0.970  0.020  1.090
 TUM  C22  H9   single  0.970  0.020  1.090
 TUM  C26  H10  single  0.930  0.020  1.080
 TUM  N7   H11  single  0.860  0.020  1.020
 TUM  C9   H12  single  0.970  0.020  1.090
 TUM  O10  H13  single  0.850  0.020  0.980
 TUM  C11  H14  single  0.970  0.020  1.090
 TUM  O12  H15  single  0.850  0.020  0.980
 TUM  C14  H16  single  0.970  0.020  1.090
 TUM  C14  H17  single  0.970  0.020  1.090
 TUM  O16  H18  single  0.850  0.020  0.980
 TUM  C19  H19  single  0.970  0.020  1.090
 TUM  O21  H20  single  0.850  0.020  0.980
 TUM  O23  H21  single  0.850  0.020  0.980
 TUM  C25  H22  single  0.930  0.020  1.080
 TUM  N29  H23  single  0.860  0.020  1.020
 TUM  C33  H24  single  0.970  0.020  1.090
 TUM  C35  H25  single  0.970  0.020  1.090
 TUM  C37  H26  single  0.970  0.020  1.090
 TUM  C38  H27  single  0.970  0.020  1.090
 TUM  C38  H28  single  0.970  0.020  1.090
 TUM  O39  H29  single  0.850  0.020  0.980
 TUM  C40  H30  single  0.970  0.020  1.090
 TUM  O41  H31  single  0.850  0.020  0.980
 TUM  C42  H32  single  0.970  0.020  1.090
 TUM  O43  H33  single  0.850  0.020  0.980
 TUM  C44  H34  single  0.970  0.020  1.090
 TUM  N45  H35  single  0.860  0.020  1.020
 TUM  C48  H36  single  0.970  0.020  1.090
 TUM  C48  H37  single  0.970  0.020  1.090
 TUM  C48  H38  single  0.970  0.020  1.090
 TUM  C4   C1   double  1.331  0.020  1.331
 TUM  C1   C2   single  1.489  0.020  1.489
 TUM  C2   C3   single  1.530  0.020  1.530
 TUM  C3   C6   single  1.523  0.020  1.523
 TUM  C6   C7   single  1.524  0.020  1.524
 TUM  C7   C10  single  1.524  0.020  1.524
 TUM  C10  C12  single  1.524  0.020  1.524
 TUM  C12  C16  single  1.524  0.020  1.524
 TUM  C16  C18  single  1.524  0.020  1.524
 TUM  C18  C21  single  1.530  0.020  1.530
 TUM  C21  C23  single  1.526  0.020  1.526
 TUM  C21  C24  single  1.526  0.020  1.526
 TUM  C1   H2   single  0.930  0.020  1.080
 TUM  C2   H3   single  0.970  0.020  1.090
 TUM  C2   H39  single  0.970  0.020  1.090
 TUM  C3   H40  single  0.970  0.020  1.090
 TUM  C3   H41  single  0.970  0.020  1.090
 TUM  C6   H42  single  0.970  0.020  1.090
 TUM  C6   H43  single  0.970  0.020  1.090
 TUM  C7   H44  single  0.970  0.020  1.090
 TUM  C7   H45  single  0.970  0.020  1.090
 TUM  C10  H46  single  0.970  0.020  1.090
 TUM  C10  H47  single  0.970  0.020  1.090
 TUM  C12  H48  single  0.970  0.020  1.090
 TUM  C12  H49  single  0.970  0.020  1.090
 TUM  C16  H50  single  0.970  0.020  1.090
 TUM  C16  H51  single  0.970  0.020  1.090
 TUM  C18  H52  single  0.970  0.020  1.090
 TUM  C18  H53  single  0.970  0.020  1.090
 TUM  C21  H54  single  0.970  0.020  1.090
 TUM  C23  H55  single  0.970  0.020  1.090
 TUM  C23  H56  single  0.970  0.020  1.090
 TUM  C23  H57  single  0.970  0.020  1.090
 TUM  C24  H58  single  0.970  0.020  1.090
 TUM  C24  H59  single  0.970  0.020  1.090
 TUM  C24  H60  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TUM  C1   C4   H1   120.33  3.000
 TUM  C1   C4   C5   121.48  3.000
 TUM  H1   C4   C5   118.14  3.000
 TUM  N7   C5   O6   123.02  3.000
 TUM  O6   C5   C4   122.96  3.000
 TUM  N7   C5   C4   114.01  3.000
 TUM  H4   C8   C33  108.30  3.000
 TUM  H4   C8   C9   109.86  3.000
 TUM  C33  C8   C9   108.00  3.000
 TUM  H4   C8   N7   108.53  3.000
 TUM  C33  C8   N7   111.66  3.000
 TUM  C9   C8   N7   110.46  3.000
 TUM  H5   C13  O32  109.93  3.000
 TUM  H5   C13  C14  108.96  3.000
 TUM  O32  C13  C14  104.92  3.000
 TUM  H5   C13  C11  106.98  3.000
 TUM  O32  C13  C11  110.21  3.000
 TUM  C14  C13  C11  115.79  3.000
 TUM  H6   C15  O16  106.09  3.000
 TUM  H6   C15  C14  109.07  3.000
 TUM  O16  C15  C14  113.57  3.000
 TUM  H6   C15  C17  109.28  3.000
 TUM  C14  C15  C17  111.17  3.000
 TUM  O16  C15  C17  107.47  3.000
 TUM  H7   C17  O18  108.38  3.000
 TUM  H7   C17  C22  110.08  3.000
 TUM  O18  C17  C22  105.86  3.000
 TUM  H7   C17  C15  107.98  3.000
 TUM  O18  C17  C15  111.25  3.000
 TUM  C22  C17  C15  113.21  3.000
 TUM  H8   C20  O21  111.49  3.000
 TUM  H8   C20  C19  109.95  3.000
 TUM  O21  C20  C19  110.02  3.000
 TUM  H8   C20  C22  109.01  3.000
 TUM  C19  C20  C22  100.63  3.000
 TUM  O21  C20  C22  115.19  3.000
 TUM  H9   C22  O23  111.51  3.000
 TUM  H9   C22  C20  111.96  3.000
 TUM  O23  C22  C20  110.72  3.000
 TUM  H9   C22  C17  112.27  3.000
 TUM  C20  C22  C17  101.42  3.000
 TUM  O23  C22  C17  108.50  3.000
 TUM  H10  C26  C27  119.92  3.000
 TUM  H10  C26  C25  120.62  3.000
 TUM  C27  C26  C25  119.45  3.000
 TUM  H11  N7   C8   117.61  3.000
 TUM  H11  N7   C5   117.82  3.000
 TUM  C8   N7   C5   124.19  3.000
 TUM  H12  C9   C11  107.19  3.000
 TUM  H12  C9   O10  110.90  3.000
 TUM  C11  C9   O10  111.01  3.000
 TUM  H12  C9   C8   108.23  3.000
 TUM  C11  C9   C8   111.34  3.000
 TUM  O10  C9   C8   108.16  3.000
 TUM  H13  O10  C9   108.72  3.000
 TUM  H14  C11  O12  111.21  3.000
 TUM  H14  C11  C9   107.06  3.000
 TUM  O12  C11  C9   111.16  3.000
 TUM  H14  C11  C13  107.99  3.000
 TUM  C9   C11  C13  110.34  3.000
 TUM  O12  C11  C13  109.03  3.000
 TUM  H15  O12  C11  107.54  3.000
 TUM  H17  C14  H16  106.21  3.000
 TUM  H17  C14  C15  108.85  3.000
 TUM  H16  C14  C15  109.47  3.000
 TUM  H17  C14  C13  106.40  3.000
 TUM  H16  C14  C13  109.45  3.000
 TUM  C15  C14  C13  115.99  3.000
 TUM  H18  O16  C15  108.77  3.000
 TUM  C19  O18  C17  110.64  3.000
 TUM  H19  C19  N24  106.62  3.000
 TUM  H19  C19  O18  111.65  3.000
 TUM  N24  C19  O18  108.99  3.000
 TUM  H19  C19  C20  110.10  3.000
 TUM  O18  C19  C20  105.22  3.000
 TUM  N24  C19  C20  114.35  3.000
 TUM  H20  O21  C20  108.95  3.000
 TUM  H21  O23  C22  107.98  3.000
 TUM  C30  N24  C25  120.96  3.000
 TUM  C30  N24  C19  119.26  3.000
 TUM  C25  N24  C19  119.77  3.000
 TUM  H22  C25  N24  115.95  3.000
 TUM  H22  C25  C26  120.59  3.000
 TUM  N24  C25  C26  123.46  3.000
 TUM  N29  C27  O28  120.68  3.000
 TUM  N29  C27  C26  113.33  3.000
 TUM  O28  C27  C26  125.99  3.000
 TUM  H23  N29  C30  115.01  3.000
 TUM  H23  N29  C27  116.70  3.000
 TUM  C30  N29  C27  128.30  3.000
 TUM  O31  C30  N29  122.09  3.000
 TUM  O31  C30  N24  123.42  3.000
 TUM  N29  C30  N24  114.49  3.000
 TUM  C33  O32  C13  114.83  3.000
 TUM  H24  C33  O34  110.74  3.000
 TUM  H24  C33  O32  110.62  3.000
 TUM  O34  C33  O32  107.26  3.000
 TUM  H24  C33  C8   109.08  3.000
 TUM  O34  C33  C8   109.25  3.000
 TUM  O32  C33  C8   109.87  3.000
 TUM  C35  O34  C33  116.81  3.000
 TUM  H25  C35  C44  109.90  3.000
 TUM  H25  C35  O36  105.44  3.000
 TUM  C44  C35  O36  111.75  3.000
 TUM  H25  C35  O34  110.02  3.000
 TUM  C44  C35  O34  106.68  3.000
 TUM  O36  C35  O34  113.07  3.000
 TUM  C37  O36  C35  116.25  3.000
 TUM  H26  C37  C40  108.93  3.000
 TUM  H26  C37  C38  108.74  3.000
 TUM  C40  C37  C38  111.91  3.000
 TUM  H26  C37  O36  110.44  3.000
 TUM  C40  C37  O36  109.66  3.000
 TUM  C38  C37  O36  107.15  3.000
 TUM  H28  C38  H27  106.99  3.000
 TUM  H28  C38  O39  111.70  3.000
 TUM  H27  C38  O39  111.33  3.000
 TUM  H28  C38  C37  109.18  3.000
 TUM  H27  C38  C37  108.24  3.000
 TUM  O39  C38  C37  109.29  3.000
 TUM  H29  O39  C38  108.08  3.000
 TUM  H30  C40  C42  108.13  3.000
 TUM  H30  C40  O41  111.00  3.000
 TUM  C42  C40  O41  107.23  3.000
 TUM  H30  C40  C37  108.92  3.000
 TUM  O41  C40  C37  111.45  3.000
 TUM  C42  C40  C37  110.04  3.000
 TUM  H31  O41  C40  109.19  3.000
 TUM  H32  C42  C44  108.99  3.000
 TUM  H32  C42  O43  110.65  3.000
 TUM  C44  C42  O43  107.80  3.000
 TUM  H32  C42  C40  108.03  3.000
 TUM  O43  C42  C40  111.74  3.000
 TUM  C44  C42  C40  109.61  3.000
 TUM  H33  O43  C42  107.68  3.000
 TUM  H34  C44  N45  107.76  3.000
 TUM  H34  C44  C42  108.50  3.000
 TUM  N45  C44  C42  111.89  3.000
 TUM  H34  C44  C35  107.22  3.000
 TUM  C42  C44  C35  110.49  3.000
 TUM  N45  C44  C35  110.81  3.000
 TUM  H35  N45  C46  118.41  3.000
 TUM  H35  N45  C44  117.34  3.000
 TUM  C46  N45  C44  124.06  3.000
 TUM  C48  C46  O47  121.61  3.000
 TUM  C48  C46  N45  114.91  3.000
 TUM  O47  C46  N45  123.48  3.000
 TUM  H38  C48  H37  108.55  3.000
 TUM  H38  C48  H36  108.35  3.000
 TUM  H37  C48  H36  107.27  3.000
 TUM  H38  C48  C46  113.56  3.000
 TUM  H37  C48  C46  109.17  3.000
 TUM  H36  C48  C46  109.75  3.000
 TUM  H2   C1   C2   115.94  3.000
 TUM  H2   C1   C4   118.61  3.000
 TUM  C2   C1   C4   125.45  3.000
 TUM  H39  C2   H3   106.75  3.000
 TUM  H39  C2   C3   110.30  3.000
 TUM  H3   C2   C3   108.49  3.000
 TUM  H39  C2   C1   110.70  3.000
 TUM  H3   C2   C1   108.07  3.000
 TUM  C3   C2   C1   112.32  3.000
 TUM  H41  C3   H40  106.39  3.000
 TUM  H41  C3   C6   109.21  3.000
 TUM  H40  C3   C6   109.77  3.000
 TUM  H41  C3   C2   109.35  3.000
 TUM  H40  C3   C2   109.35  3.000
 TUM  C6   C3   C2   112.58  3.000
 TUM  H43  C6   H42  106.23  3.000
 TUM  H43  C6   C7   109.53  3.000
 TUM  H42  C6   C7   109.39  3.000
 TUM  H43  C6   C3   109.52  3.000
 TUM  H42  C6   C3   108.96  3.000
 TUM  C7   C6   C3   112.98  3.000
 TUM  H45  C7   H44  106.11  3.000
 TUM  H45  C7   C10  109.07  3.000
 TUM  H44  C7   C10  109.50  3.000
 TUM  H45  C7   C6   109.26  3.000
 TUM  H44  C7   C6   109.40  3.000
 TUM  C10  C7   C6   113.26  3.000
 TUM  H47  C10  H46  106.10  3.000
 TUM  H47  C10  C12  109.43  3.000
 TUM  H46  C10  C12  109.29  3.000
 TUM  H47  C10  C7   109.52  3.000
 TUM  H46  C10  C7   109.11  3.000
 TUM  C12  C10  C7   113.13  3.000
 TUM  H49  C12  H48  105.99  3.000
 TUM  H49  C12  C16  109.24  3.000
 TUM  H48  C12  C16  109.44  3.000
 TUM  H49  C12  C10  109.23  3.000
 TUM  H48  C12  C10  109.31  3.000
 TUM  C16  C12  C10  113.37  3.000
 TUM  H51  C16  H50  106.13  3.000
 TUM  H51  C16  C18  110.10  3.000
 TUM  H50  C16  C18  109.30  3.000
 TUM  H51  C16  C12  109.10  3.000
 TUM  H50  C16  C12  109.17  3.000
 TUM  C18  C16  C12  112.81  3.000
 TUM  H53  C18  H52  105.87  3.000
 TUM  H53  C18  C21  108.57  3.000
 TUM  H52  C18  C21  109.04  3.000
 TUM  H53  C18  C16  108.65  3.000
 TUM  H52  C18  C16  109.37  3.000
 TUM  C21  C18  C16  114.95  3.000
 TUM  H54  C21  C24  107.83  3.000
 TUM  H54  C21  C23  108.02  3.000
 TUM  C24  C21  C23  110.47  3.000
 TUM  H54  C21  C18  107.76  3.000
 TUM  C24  C21  C18  110.36  3.000
 TUM  C23  C21  C18  112.24  3.000
 TUM  H57  C23  H56  107.67  3.000
 TUM  H57  C23  H55  107.54  3.000
 TUM  H56  C23  H55  107.31  3.000
 TUM  H57  C23  C21  110.84  3.000
 TUM  H56  C23  C21  112.20  3.000
 TUM  H55  C23  C21  111.07  3.000
 TUM  H60  C24  H59  107.56  3.000
 TUM  H60  C24  H58  107.60  3.000
 TUM  H59  C24  H58  107.70  3.000
 TUM  H60  C24  C21  110.90  3.000
 TUM  H59  C24  C21  111.49  3.000
 TUM  H58  C24  C21  111.40  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
 TUM  CONST_01  C30  N29  C27  C26    0.00   0.0  0
 TUM  CONST_02  N29  C30  N24  C19  180.00   0.0  0
 TUM  CONST_03  C27  N29  C30  N24    0.00   0.0  0
 TUM  CONST_04  N29  C30  N24  C25    0.00   0.0  0
 TUM  CONST_05  O31  C30  N24  C19    0.00   0.0  0
 TUM  CONST_06  O31  C30  N24  C25  180.00   0.0  0
 TUM  CONST_07  O31  C30  N29  C27  180.00   0.0  0
 TUM  CONST_08  C30  N29  C27  O28  180.00   0.0  0
 TUM  CONST_09  H23  N29  C27  C26  180.00   0.0  0
 TUM  CONST_10  C8   N7   C5   C4   180.00   0.0  0
 TUM  CONST_11  O6   C5   N7   C8     0.00   0.0  0
 TUM  CONST_12  O47  C46  N45  C44    0.00   0.0  0
 TUM  CONST_13  C48  C46  N45  C44  180.00   0.0  0
 TUM  CONST_14  H11  N7   C5   C4     0.00   0.0  0
 TUM  CONST_15  H35  N45  C46  O47  180.00   0.0  0
 TUM  Var_01    C2   C1   C4   C5   177.66   0.0  2
 TUM  Var_02    C3   C2   C1   C4   124.32  30.0  3
 TUM  Var_03    C1   C4   C5   O6     7.72  30.0  1
 TUM  Var_04    C6   C3   C2   C1   172.55  30.0  3
 TUM  Var_05    C7   C6   C3   C2   179.89  30.0  3
 TUM  Var_06    C10  C7   C6   C3   176.38  30.0  3
 TUM  Var_07    C12  C10  C7   C6   179.51  30.0  3
 TUM  Var_08    C16  C12  C10  C7   176.89  30.0  3
 TUM  Var_09    C18  C16  C12  C10  179.07  30.0  3
 TUM  Var_10    C21  C18  C16  C12  173.83  30.0  3
 TUM  Var_11    C23  C21  C18  C16   61.83  30.0  3
 TUM  Var_12    H36  C48  C46  N45  122.91  30.0  3
 TUM  Var_13    H55  C23  C21  C18  179.47  30.0  3
 TUM  Var_14    H58  C24  C21  C18   57.36  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
 TUM  chir_01  C8   C9   N7   C33  negativ
 TUM  chir_02  C13  O32  C14  C11  positiv
 TUM  chir_03  C15  O16  C17  C14  negativ
 TUM  chir_04  C17  O18  C22  C15  negativ
 TUM  chir_05  C20  O21  C22  C19  positiv
 TUM  chir_06  C22  O23  C17  C20  positiv
 TUM  chir_07  C9   O10  C11  C8   negativ
 TUM  chir_08  C11  O12  C9   C13  positiv
 TUM  chir_09  C19  O18  N24  C20  negativ
 TUM  chir_10  C33  C8   O32  O34  negativ
 TUM  chir_11  C35  O34  O36  C44  negativ
 TUM  chir_12  C37  O36  C40  C38  negativ
 TUM  chir_13  C40  O41  C37  C42  positiv
 TUM  chir_14  C42  O43  C40  C44  negativ
 TUM  chir_15  C44  N45  C42  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
 TUM  plan-1  C4   0.020
 TUM  plan-1  C5   0.020
 TUM  plan-1  H1   0.020
 TUM  plan-1  C1   0.020
 TUM  plan-1  C2   0.020
 TUM  plan-1  H2   0.020
 TUM  plan-2  C26  0.020
 TUM  plan-2  C19  0.020
 TUM  plan-2  N24  0.020
 TUM  plan-2  C25  0.020
 TUM  plan-2  C27  0.020
 TUM  plan-2  O28  0.020
 TUM  plan-2  N29  0.020
 TUM  plan-2  C30  0.020
 TUM  plan-2  O31  0.020
 TUM  plan-2  H22  0.020
 TUM  plan-2  H23  0.020
 TUM  plan-2  H10  0.020
 TUM  plan-3  C44  0.020
 TUM  plan-3  N45  0.020
 TUM  plan-3  C46  0.020
 TUM  plan-3  O47  0.020
 TUM  plan-3  C48  0.020
 TUM  plan-3  H35  0.020
 TUM  plan-4  C4   0.020
 TUM  plan-4  C5   0.020
 TUM  plan-4  C8   0.020
 TUM  plan-4  O6   0.020
 TUM  plan-4  N7   0.020
 TUM  plan-4  H11  0.020

