# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 00:07:29 2020
#   Inital geometry file: a 321 line input string
#   Ligand name: (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
#
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
 3XU  3XU  '(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide'  ligand  149  56  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3XU
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
 3XU  O1   O  O      0  -0.496   -1.6606  -1.0438   1.9034
 3XU  N    N  NH1    0  -0.655   -2.5532   0.5484   0.5699
 3XU  C1   C  C1     0  -0.249   -4.7615  -1.6740   0.4402
 3XU  O5   O  O      0  -0.787   -5.8821   4.7004   0.8861
 3XU  P    P  P      0   1.362   -4.4712   4.4058   0.4721
 3XU  O3   O  OP    -1  -0.775   -3.3207   4.9952   1.2228
 3XU  O4   O  O2     0  -0.611   -4.2834   4.7017  -1.1368
 3XU  C42  C  CH2    0  -0.181   -5.1073   5.6135  -1.8216
 3XU  C43  C  CH2    0  -0.340   -5.6118   5.0678  -3.1401
 3XU  N1   N  NT     1  -0.379   -6.6126   3.9397  -3.0966
 3XU  C46  C  CH3    0  -0.568   -7.7155   4.2289  -2.1394
 3XU  C45  C  CH3    0  -0.545   -7.1866   3.8094  -4.4660
 3XU  C44  C  CH3    0  -0.560   -5.9692   2.6414  -2.7379
 3XU  C41  C  CH2    0  -0.157   -4.2894   1.9906   1.4801
 3XU  C16  C  CH1    0  -0.142   -3.8784   0.5657   1.1498
 3XU  C    C  CH1    0  -0.016   -4.8931  -0.1888   0.2587
 3XU  O    O  OH1    0  -0.646   -4.7802   0.1526  -1.1060
 3XU  C3   C  CH2    0  -0.496   -7.0474  -2.1638   1.4383
 3XU  C4   C  CH2    0  -0.414   -8.1416  -2.8873   0.6517
 3XU  C5   C  CH2    0  -0.414   -9.5408  -2.5060   1.1175
 3XU  C6   C  CH2    0  -0.413  -10.6488  -3.2291   0.3629
 3XU  C7   C  CH2    0  -0.412  -12.0443  -2.8053   0.8044
 3XU  C8   C  CH2    0  -0.412  -13.1611  -3.5290   0.0631
 3XU  C9   C  CH2    0  -0.412  -14.5530  -3.0909   0.5015
 3XU  C10  C  CH2    0  -0.412  -15.6747  -3.8137  -0.2332
 3XU  C11  C  CH2    0  -0.411  -17.0644  -3.3704   0.2067
 3XU  C12  C  CH2    0  -0.412  -18.1890  -4.0928  -0.5238
 3XU  C13  C  CH2    0  -0.406  -19.5772  -3.6473  -0.0817
 3XU  C14  C  CH2    0  -0.420  -20.7046  -4.3694  -0.8090
 3XU  C15  C  CH3    0  -0.661  -22.0862  -3.9157  -0.3584
 3XU  C17  C  C      0   0.566   -1.5377  -0.2275   1.0019
 3XU  C18  C  CH2    0  -0.577   -0.2299  -0.0374   0.2651
 3XU  C19  C  CH2    0  -0.416    0.9799  -0.0553   1.1925
 3XU  C20  C  CH2    0  -0.416    2.2907   0.0824   0.4292
 3XU  C21  C  CH2    0  -0.413    3.5106   0.0720   1.3420
 3XU  C22  C  CH2    0  -0.412    4.8270   0.2023   0.5864
 3XU  C23  C  CH2    0  -0.412    6.0465   0.1940   1.4999
 3XU  C24  C  CH2    0  -0.412    7.3643   0.3281   0.7473
 3XU  C25  C  CH2    0  -0.412    8.5826   0.3156   1.6626
 3XU  C26  C  CH2    0  -0.412    9.9014   0.4607   0.9137
 3XU  C27  C  CH2    0  -0.412   11.1177   0.4356   1.8314
 3XU  C28  C  CH2    0  -0.413   12.4375   0.6022   1.0889
 3XU  C29  C  CH2    0  -0.414   13.6494   0.5518   2.0105
 3XU  C30  C  CH2    0  -0.487   14.9728   0.7558   1.2716
 3XU  C31  C  C1     0  -0.212   16.1427   0.7285   2.2046
 3XU  C32  C  C1     0  -0.215   17.2092  -0.0692   2.1600
 3XU  C33  C  CH2    0  -0.488   17.5427  -1.1073   1.1344
 3XU  C34  C  CH2    0  -0.414   18.8786  -0.8178   0.4475
 3XU  C35  C  CH2    0  -0.413   19.2576  -1.8668  -0.5894
 3XU  C36  C  CH2    0  -0.412   20.6028  -1.5916  -1.2500
 3XU  C37  C  CH2    0  -0.411   20.9729  -2.6132  -2.3176
 3XU  C38  C  CH2    0  -0.406   22.3242  -2.3404  -2.9661
 3XU  C39  C  CH2    0  -0.419   22.6877  -3.3442  -4.0532
 3XU  C40  C  CH3    0  -0.662   24.0412  -3.0606  -4.6901
 3XU  H1   H  HNH1   0   0.397   -2.3497   1.2569  -0.1182
 3XU  H2   H  H      0   0.243   -3.8159  -2.1019   0.1151
 3XU  H4   H  HCH2   0   0.242   -5.9358   5.9648  -1.2036
 3XU  H5   H  HCH2   0   0.258   -4.5275   6.5010  -2.0941
 3XU  H6   H  HCH2   0   0.301   -6.1035   5.8898  -3.6607
 3XU  H7   H  HCH2   0   0.301   -4.7862   4.7246  -3.7636
 3XU  H8   H  HCH3   0   0.291   -8.1477   5.1986  -2.3735
 3XU  H9   H  HCH3   0   0.295   -8.4731   3.4565  -2.2415
 3XU  H10  H  HCH3   0   0.294   -7.3335   4.2278  -1.1221
 3XU  H11  H  HCH3   0   0.294   -6.3815   3.6307  -5.1745
 3XU  H12  H  HCH3   0   0.293   -7.8804   2.9735  -4.4841
 3XU  H13  H  HCH3   0   0.293   -7.7088   4.7259  -4.7272
 3XU  H14  H  HCH3   0   0.317   -5.5770   2.6703  -1.7309
 3XU  H15  H  HCH3   0   0.279   -6.7168   1.8566  -2.8121
 3XU  H16  H  HCH3   0   0.280   -5.1634   2.4449  -3.4400
 3XU  H17  H  HCH2   0   0.228   -3.6068   2.3845   2.2415
 3XU  H18  H  HCH2   0   0.223   -5.2941   1.9726   1.9173
 3XU  H19  H  HCH1   0   0.274   -3.8302   0.0394   2.1054
 3XU  H20  H  HCH1   0   0.238   -5.8913   0.1354   0.5616
 3XU  H21  H  HOH1   0   0.438   -3.9070  -0.1158  -1.4130
 3XU  H22  H  H      0   0.235   -5.4207  -3.5566   0.9923
 3XU  H23  H  HCH2   0   0.235   -7.1255  -2.4495   2.4930
 3XU  H24  H  HCH2   0   0.231   -7.2318  -1.0880   1.4039
 3XU  H25  H  HCH2   0   0.217   -8.0355  -2.6527  -0.4122
 3XU  H26  H  HCH2   0   0.215   -8.0044  -3.9700   0.7423
 3XU  H27  H  HCH2   0   0.210   -9.6371  -2.7120   2.1893
 3XU  H28  H  HCH2   0   0.209   -9.6714  -1.4239   1.0050
 3XU  H29  H  HCH2   0   0.207  -10.5380  -3.0457  -0.7115
 3XU  H30  H  HCH2   0   0.208  -10.5368  -4.3105   0.4988
 3XU  H31  H  HCH2   0   0.207  -12.1520  -2.9787   1.8809
 3XU  H32  H  HCH2   0   0.206  -12.1544  -1.7246   0.6606
 3XU  H33  H  HCH2   0   0.206  -13.0511  -3.3615  -1.0141
 3XU  H34  H  HCH2   0   0.206  -13.0567  -4.6094   0.2131
 3XU  H35  H  HCH2   0   0.206  -14.6609  -3.2546   1.5795
 3XU  H36  H  HCH2   0   0.206  -14.6566  -2.0107   0.3488
 3XU  H37  H  HCH2   0   0.206  -15.5670  -3.6512  -1.3115
 3XU  H38  H  HCH2   0   0.206  -15.5730  -4.8938  -0.0792
 3XU  H39  H  HCH2   0   0.206  -17.1706  -3.5310   1.2855
 3XU  H40  H  HCH2   0   0.206  -17.1657  -2.2904   0.0515
 3XU  H41  H  HCH2   0   0.206  -18.0835  -3.9326  -1.6027
 3XU  H42  H  HCH2   0   0.206  -18.0883  -5.1728  -0.3682
 3XU  H43  H  HCH2   0   0.205  -19.6821  -3.8061   0.9975
 3XU  H44  H  HCH2   0   0.205  -19.6782  -2.5674  -0.2383
 3XU  H45  H  HCH2   0   0.210  -20.5996  -4.2103  -1.8868
 3XU  H46  H  HCH2   0   0.210  -20.6032  -5.4479  -0.6519
 3XU  H47  H  HCH3   0   0.215  -22.2296  -4.0925   0.7091
 3XU  H48  H  HCH3   0   0.215  -22.2267  -2.8477  -0.5352
 3XU  H49  H  HCH3   0   0.225  -22.8774  -4.4454  -0.8903
 3XU  H50  H  HCH2   0   0.265   -0.1442  -0.8534  -0.4605
 3XU  H52  H  HCH2   0   0.223    0.8946   0.7582   1.9197
 3XU  H54  H  HCH2   0   0.211    2.3751  -0.7321  -0.2987
 3XU  H55  H  HCH2   0   0.211    2.2814   1.0104  -0.1533
 3XU  H56  H  HCH2   0   0.208    3.4256   0.8880   2.0682
 3XU  H57  H  HCH2   0   0.208    3.5173  -0.8546   1.9271
 3XU  H58  H  HCH2   0   0.207    4.9124  -0.6146  -0.1388
 3XU  H59  H  HCH2   0   0.207    4.8193   1.1280  -0.0002
 3XU  H60  H  HCH2   0   0.207    5.9591   1.0090   2.2271
 3XU  H61  H  HCH2   0   0.206    6.0547  -0.7330   2.0847
 3XU  H62  H  HCH2   0   0.206    7.4514  -0.4852   0.0182
 3XU  H63  H  HCH2   0   0.206    7.3575   1.2566   0.1650
 3XU  H64  H  HCH2   0   0.206    8.4916   1.1240   2.3966
 3XU  H65  H  HCH2   0   0.206    8.5926  -0.6164   2.2393
 3XU  H66  H  HCH2   0   0.207    9.9902  -0.3420   0.1733
 3XU  H67  H  HCH2   0   0.206    9.8949   1.3977   0.3451
 3XU  H68  H  HCH2   0   0.207   11.0216   1.2287   2.5812
 3XU  H69  H  HCH2   0   0.207   11.1303  -0.5078   2.3891
 3XU  H70  H  HCH2   0   0.209   12.5290  -0.1799   0.3271
 3XU  H71  H  HCH2   0   0.208   12.4320   1.5546   0.5467
 3XU  H72  H  HCH2   0   0.212   13.5480   1.3177   2.7870
 3XU  H73  H  HCH2   0   0.215   13.6711  -0.4104   2.5326
 3XU  H74  H  HCH2   0   0.229   15.0739   0.0012   0.4891
 3XU  H75  H  HCH2   0   0.227   14.9415   1.7261   0.7621
 3XU  H76  H  H      0   0.225   16.0890   1.4427   3.0229
 3XU  H77  H  H      0   0.226   17.9536   0.0503   2.9439
 3XU  H78  H  HCH2   0   0.227   17.6069  -2.0877   1.6203
 3XU  H79  H  HCH2   0   0.229   16.7571  -1.1907   0.3796
 3XU  H80  H  HCH2   0   0.215   18.8333   0.1664  -0.0300
 3XU  H81  H  HCH2   0   0.212   19.6667  -0.7517   1.2055
 3XU  H82  H  HCH2   0   0.208   19.2793  -2.8558  -0.1182
 3XU  H83  H  HCH2   0   0.208   18.4783  -1.9147  -1.3581
 3XU  H84  H  HCH2   0   0.207   20.5886  -0.5909  -1.6966
 3XU  H85  H  HCH2   0   0.207   21.3842  -1.5680  -0.4824
 3XU  H86  H  HCH2   0   0.206   20.9780  -3.6163  -1.8765
 3XU  H87  H  HCH2   0   0.206   20.1963  -2.6272  -3.0905
 3XU  H88  H  HCH2   0   0.205   22.3246  -1.3304  -3.3918
 3XU  H89  H  HCH2   0   0.206   23.1038  -2.3427  -2.1959
 3XU  H90  H  HCH2   0   0.210   22.6853  -4.3535  -3.6295
 3XU  H91  H  HCH2   0   0.210   21.9115  -3.3387  -4.8247
 3XU  H92  H  HCH3   0   0.216   24.8423  -3.1027  -3.9498
 3XU  H93  H  HCH3   0   0.225   24.2770  -3.7822  -5.4732
 3XU  H94  H  HCH3   0   0.215   24.0627  -2.0661  -5.1402
 3XU  H51  H  HCH2   0   0.247   -0.2417   0.8872  -0.3173
 3XU  H53  H  HCH2   0   0.224    0.9876  -0.9850   1.7664
 3XU  O2   O  O2     0  -0.608   -4.2559   2.7859   0.3135
 3XU  C2   C  C1     0  -0.201   -5.6767  -2.5009   0.9421

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
 3XU  C6   C7   single  1.524  0.020  1.524
 3XU  C6   C5   single  1.523  0.020  1.523
 3XU  C4   C3   single  1.530  0.020  1.530
 3XU  C4   C5   single  1.523  0.020  1.523
 3XU  C7   C8   single  1.523  0.020  1.523
 3XU  C3   C2   single  1.496  0.020  1.496
 3XU  C11  C12  single  1.523  0.020  1.523
 3XU  C11  C10  single  1.524  0.020  1.524
 3XU  C9   C8   single  1.524  0.020  1.524
 3XU  C9   C10  single  1.523  0.020  1.523
 3XU  C2   C1   double  1.332  0.020  1.332
 3XU  C12  C13  single  1.524  0.020  1.524
 3XU  O    C    single  1.411  0.020  1.411
 3XU  C1   C    single  1.502  0.020  1.502
 3XU  C    C16  single  1.547  0.020  1.547
 3XU  C15  C14  single  1.522  0.020  1.522
 3XU  C13  C14  single  1.524  0.020  1.524
 3XU  C40  C39  single  1.523  0.020  1.523
 3XU  C16  N    single  1.447  0.020  1.447
 3XU  C16  C41  single  1.519  0.020  1.519
 3XU  N    C17  single  1.349  0.020  1.349
 3XU  C41  O2   single  1.412  0.020  1.412
 3XU  C17  C18  single  1.513  0.020  1.513
 3XU  C17  O1   double  1.222  0.020  1.222
 3XU  C39  C38  single  1.524  0.020  1.524
 3XU  C18  C19  single  1.524  0.020  1.524
 3XU  O2   P    single  1.642  0.020  1.642
 3XU  C21  C20  single  1.524  0.020  1.524
 3XU  C21  C22  single  1.523  0.020  1.523
 3XU  C19  C20  single  1.523  0.020  1.523
 3XU  C23  C22  single  1.524  0.020  1.524
 3XU  C23  C24  single  1.523  0.020  1.523
 3XU  C38  C37  single  1.524  0.020  1.524
 3XU  O5   P    deloc   1.500  0.020  1.500
 3XU  P    O4   single  1.647  0.020  1.647
 3XU  P    O3   deloc   1.495  0.020  1.495
 3XU  O4   C42  single  1.407  0.020  1.407
 3XU  C24  C25  single  1.524  0.020  1.524
 3XU  C25  C26  single  1.524  0.020  1.524
 3XU  C26  C27  single  1.524  0.020  1.524
 3XU  C27  C28  single  1.523  0.020  1.523
 3XU  C37  C36  single  1.523  0.020  1.523
 3XU  C42  C43  single  1.514  0.020  1.514
 3XU  C28  C29  single  1.523  0.020  1.523
 3XU  C36  C35  single  1.524  0.020  1.524
 3XU  C43  N1   single  1.509  0.020  1.509
 3XU  C44  N1   single  1.493  0.020  1.493
 3XU  C29  C30  single  1.529  0.020  1.529
 3XU  C30  C31  single  1.497  0.020  1.497
 3XU  N1   C46  single  1.489  0.020  1.489
 3XU  N1   C45  single  1.491  0.020  1.491
 3XU  C35  C34  single  1.523  0.020  1.523
 3XU  C31  C32  double  1.333  0.020  1.333
 3XU  C33  C34  single  1.530  0.020  1.530
 3XU  C33  C32  single  1.497  0.020  1.497
 3XU  N    H1   single  0.860  0.020  1.020
 3XU  C1   H2   single  0.930  0.020  1.080
 3XU  C42  H4   single  0.970  0.020  1.090
 3XU  C42  H5   single  0.970  0.020  1.090
 3XU  C43  H6   single  0.970  0.020  1.090
 3XU  C43  H7   single  0.970  0.020  1.090
 3XU  C46  H8   single  0.970  0.020  1.090
 3XU  C46  H9   single  0.970  0.020  1.090
 3XU  C46  H10  single  0.970  0.020  1.090
 3XU  C45  H11  single  0.970  0.020  1.090
 3XU  C45  H12  single  0.970  0.020  1.090
 3XU  C45  H13  single  0.970  0.020  1.090
 3XU  C44  H14  single  0.970  0.020  1.090
 3XU  C44  H15  single  0.970  0.020  1.090
 3XU  C44  H16  single  0.970  0.020  1.090
 3XU  C41  H17  single  0.970  0.020  1.090
 3XU  C41  H18  single  0.970  0.020  1.090
 3XU  C16  H19  single  0.970  0.020  1.090
 3XU  C    H20  single  0.970  0.020  1.090
 3XU  O    H21  single  0.850  0.020  0.980
 3XU  C2   H22  single  0.930  0.020  1.080
 3XU  C3   H23  single  0.970  0.020  1.090
 3XU  C3   H24  single  0.970  0.020  1.090
 3XU  C4   H25  single  0.970  0.020  1.090
 3XU  C4   H26  single  0.970  0.020  1.090
 3XU  C5   H27  single  0.970  0.020  1.090
 3XU  C5   H28  single  0.970  0.020  1.090
 3XU  C6   H29  single  0.970  0.020  1.090
 3XU  C6   H30  single  0.970  0.020  1.090
 3XU  C7   H31  single  0.970  0.020  1.090
 3XU  C7   H32  single  0.970  0.020  1.090
 3XU  C8   H33  single  0.970  0.020  1.090
 3XU  C8   H34  single  0.970  0.020  1.090
 3XU  C9   H35  single  0.970  0.020  1.090
 3XU  C9   H36  single  0.970  0.020  1.090
 3XU  C10  H37  single  0.970  0.020  1.090
 3XU  C10  H38  single  0.970  0.020  1.090
 3XU  C11  H39  single  0.970  0.020  1.090
 3XU  C11  H40  single  0.970  0.020  1.090
 3XU  C12  H41  single  0.970  0.020  1.090
 3XU  C12  H42  single  0.970  0.020  1.090
 3XU  C13  H43  single  0.970  0.020  1.090
 3XU  C13  H44  single  0.970  0.020  1.090
 3XU  C14  H45  single  0.970  0.020  1.090
 3XU  C14  H46  single  0.970  0.020  1.090
 3XU  C15  H47  single  0.970  0.020  1.090
 3XU  C15  H48  single  0.970  0.020  1.090
 3XU  C15  H49  single  0.970  0.020  1.090
 3XU  C18  H50  single  0.970  0.020  1.090
 3XU  C19  H52  single  0.970  0.020  1.090
 3XU  C20  H54  single  0.970  0.020  1.090
 3XU  C20  H55  single  0.970  0.020  1.090
 3XU  C21  H56  single  0.970  0.020  1.090
 3XU  C21  H57  single  0.970  0.020  1.090
 3XU  C22  H58  single  0.970  0.020  1.090
 3XU  C22  H59  single  0.970  0.020  1.090
 3XU  C23  H60  single  0.970  0.020  1.090
 3XU  C23  H61  single  0.970  0.020  1.090
 3XU  C24  H62  single  0.970  0.020  1.090
 3XU  C24  H63  single  0.970  0.020  1.090
 3XU  C25  H64  single  0.970  0.020  1.090
 3XU  C25  H65  single  0.970  0.020  1.090
 3XU  C26  H66  single  0.970  0.020  1.090
 3XU  C26  H67  single  0.970  0.020  1.090
 3XU  C27  H68  single  0.970  0.020  1.090
 3XU  C27  H69  single  0.970  0.020  1.090
 3XU  C28  H70  single  0.970  0.020  1.090
 3XU  C28  H71  single  0.970  0.020  1.090
 3XU  C29  H72  single  0.970  0.020  1.090
 3XU  C29  H73  single  0.970  0.020  1.090
 3XU  C30  H74  single  0.970  0.020  1.090
 3XU  C30  H75  single  0.970  0.020  1.090
 3XU  C31  H76  single  0.930  0.020  1.080
 3XU  C32  H77  single  0.930  0.020  1.080
 3XU  C33  H78  single  0.970  0.020  1.090
 3XU  C33  H79  single  0.970  0.020  1.090
 3XU  C34  H80  single  0.970  0.020  1.090
 3XU  C34  H81  single  0.970  0.020  1.090
 3XU  C35  H82  single  0.970  0.020  1.090
 3XU  C35  H83  single  0.970  0.020  1.090
 3XU  C36  H84  single  0.970  0.020  1.090
 3XU  C36  H85  single  0.970  0.020  1.090
 3XU  C37  H86  single  0.970  0.020  1.090
 3XU  C37  H87  single  0.970  0.020  1.090
 3XU  C38  H88  single  0.970  0.020  1.090
 3XU  C38  H89  single  0.970  0.020  1.090
 3XU  C39  H90  single  0.970  0.020  1.090
 3XU  C39  H91  single  0.970  0.020  1.090
 3XU  C40  H92  single  0.970  0.020  1.090
 3XU  C40  H93  single  0.970  0.020  1.090
 3XU  C40  H94  single  0.970  0.020  1.090
 3XU  C18  H51  single  0.970  0.020  1.090
 3XU  C19  H53  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
 3XU  H1   N    C17  118.08  3.000
 3XU  H1   N    C16  116.74  3.000
 3XU  C17  N    C16  124.62  3.000
 3XU  H2   C1   C2   117.77  3.000
 3XU  H2   C1   C    115.41  3.000
 3XU  C2   C1   C    126.83  3.000
 3XU  O2   P    O4    93.90  3.000
 3XU  O4   P    O3   109.39  3.000
 3XU  O2   P    O3   109.67  3.000
 3XU  O3   P    O5   120.53  3.000
 3XU  O4   P    O5   109.98  3.000
 3XU  O2   P    O5   110.11  3.000
 3XU  C42  O4   P    121.69  3.000
 3XU  H5   C42  H4   106.38  3.000
 3XU  H5   C42  C43  104.60  3.000
 3XU  H4   C42  C43  110.87  3.000
 3XU  H5   C42  O4   109.67  3.000
 3XU  H4   C42  O4   112.18  3.000
 3XU  C43  C42  O4   112.68  3.000
 3XU  H7   C43  H6   107.80  3.000
 3XU  H7   C43  N1   106.47  3.000
 3XU  H6   C43  N1   106.16  3.000
 3XU  H7   C43  C42  111.06  3.000
 3XU  H6   C43  C42  107.13  3.000
 3XU  N1   C43  C42  117.75  3.000
 3XU  C44  N1   C45  108.11  3.000
 3XU  C45  N1   C46  108.81  3.000
 3XU  C44  N1   C46  109.50  3.000
 3XU  C45  N1   C43  107.12  3.000
 3XU  C46  N1   C43  111.39  3.000
 3XU  C44  N1   C43  111.80  3.000
 3XU  H10  C46  H9   109.41  3.000
 3XU  H10  C46  H8   110.01  3.000
 3XU  H9   C46  H8   109.67  3.000
 3XU  H10  C46  N1   109.96  3.000
 3XU  H9   C46  N1   108.54  3.000
 3XU  H8   C46  N1   109.23  3.000
 3XU  H13  C45  H12  109.76  3.000
 3XU  H13  C45  H11  109.74  3.000
 3XU  H12  C45  H11  109.61  3.000
 3XU  H13  C45  N1   109.40  3.000
 3XU  H12  C45  N1   109.18  3.000
 3XU  H11  C45  N1   109.14  3.000
 3XU  H16  C44  H15  109.60  3.000
 3XU  H16  C44  H14  109.73  3.000
 3XU  H15  C44  H14  109.43  3.000
 3XU  H16  C44  N1   108.76  3.000
 3XU  H15  C44  N1   108.38  3.000
 3XU  H14  C44  N1   110.91  3.000
 3XU  H18  C41  H17  107.44  3.000
 3XU  H18  C41  C16  108.62  3.000
 3XU  H17  C41  C16  108.64  3.000
 3XU  H18  C41  O2   111.13  3.000
 3XU  H17  C41  O2   110.90  3.000
 3XU  C16  C41  O2   110.01  3.000
 3XU  H19  C16  C    107.34  3.000
 3XU  H19  C16  C41  105.89  3.000
 3XU  C    C16  C41  113.91  3.000
 3XU  H19  C16  N    107.73  3.000
 3XU  C41  C16  N    110.25  3.000
 3XU  C    C16  N    111.35  3.000
 3XU  H20  C    O    105.62  3.000
 3XU  H20  C    C16  107.15  3.000
 3XU  O    C    C16  112.74  3.000
 3XU  H20  C    C1   109.88  3.000
 3XU  C16  C    C1   110.81  3.000
 3XU  O    C    C1   110.43  3.000
 3XU  H21  O    C    108.24  3.000
 3XU  H24  C3   H23  105.98  3.000
 3XU  H24  C3   C4   109.21  3.000
 3XU  H23  C3   C4   108.70  3.000
 3XU  H24  C3   C2   111.49  3.000
 3XU  H23  C3   C2   109.01  3.000
 3XU  C4   C3   C2   112.22  3.000
 3XU  H26  C4   H25  106.27  3.000
 3XU  H26  C4   C5   109.71  3.000
 3XU  H25  C4   C5   109.43  3.000
 3XU  H26  C4   C3   109.61  3.000
 3XU  H25  C4   C3   109.22  3.000
 3XU  C5   C4   C3   112.42  3.000
 3XU  H28  C5   H27  106.00  3.000
 3XU  H28  C5   C6   109.35  3.000
 3XU  H27  C5   C6   109.36  3.000
 3XU  H28  C5   C4   108.98  3.000
 3XU  H27  C5   C4   109.44  3.000
 3XU  C6   C5   C4   113.44  3.000
 3XU  H30  C6   H29  106.06  3.000
 3XU  H30  C6   C7   109.40  3.000
 3XU  H29  C6   C7   109.28  3.000
 3XU  H30  C6   C5   109.44  3.000
 3XU  H29  C6   C5   109.44  3.000
 3XU  C7   C6   C5   112.99  3.000
 3XU  H32  C7   H31  105.97  3.000
 3XU  H32  C7   C8   109.33  3.000
 3XU  H31  C7   C8   109.32  3.000
 3XU  H32  C7   C6   109.17  3.000
 3XU  H31  C7   C6   109.30  3.000
 3XU  C8   C7   C6   113.47  3.000
 3XU  H34  C8   H33  106.00  3.000
 3XU  H34  C8   C9   109.34  3.000
 3XU  H33  C8   C9   109.31  3.000
 3XU  H34  C8   C7   109.39  3.000
 3XU  H33  C8   C7   109.40  3.000
 3XU  C9   C8   C7   113.15  3.000
 3XU  H36  C9   H35  105.96  3.000
 3XU  H36  C9   C10  109.33  3.000
 3XU  H35  C9   C10  109.33  3.000
 3XU  H36  C9   C8   109.25  3.000
 3XU  H35  C9   C8   109.27  3.000
 3XU  C10  C9   C8   113.42  3.000
 3XU  H38  C10  H37  105.99  3.000
 3XU  H38  C10  C11  109.32  3.000
 3XU  H37  C10  C11  109.31  3.000
 3XU  H38  C10  C9   109.37  3.000
 3XU  H37  C10  C9   109.38  3.000
 3XU  C11  C10  C9   113.22  3.000
 3XU  H40  C11  H39  105.96  3.000
 3XU  H40  C11  C12  109.34  3.000
 3XU  H39  C11  C12  109.34  3.000
 3XU  H40  C11  C10  109.28  3.000
 3XU  H39  C11  C10  109.27  3.000
 3XU  C12  C11  C10  113.39  3.000
 3XU  H42  C12  H41  105.97  3.000
 3XU  H42  C12  C13  109.32  3.000
 3XU  H41  C12  C13  109.31  3.000
 3XU  H42  C12  C11  109.35  3.000
 3XU  H41  C12  C11  109.37  3.000
 3XU  C13  C12  C11  113.26  3.000
 3XU  H44  C13  H43  105.95  3.000
 3XU  H44  C13  C14  109.31  3.000
 3XU  H43  C13  C14  109.31  3.000
 3XU  H44  C13  C12  109.31  3.000
 3XU  H43  C13  C12  109.31  3.000
 3XU  C14  C13  C12  113.39  3.000
 3XU  H46  C14  H45  106.00  3.000
 3XU  H46  C14  C15  109.59  3.000
 3XU  H45  C14  C15  109.58  3.000
 3XU  H46  C14  C13  109.27  3.000
 3XU  H45  C14  C13  109.28  3.000
 3XU  C15  C14  C13  112.89  3.000
 3XU  H49  C15  H48  107.63  3.000
 3XU  H49  C15  H47  107.64  3.000
 3XU  H48  C15  H47  107.46  3.000
 3XU  H49  C15  C14  111.67  3.000
 3XU  H48  C15  C14  111.13  3.000
 3XU  H47  C15  C14  111.12  3.000
 3XU  C18  C17  N    114.99  3.000
 3XU  C18  C17  O1   122.00  3.000
 3XU  N    C17  O1   122.99  3.000
 3XU  H51  C18  H50  106.15  3.000
 3XU  H51  C18  C19  110.04  3.000
 3XU  H50  C18  C19  109.40  3.000
 3XU  H51  C18  C17  110.88  3.000
 3XU  H50  C18  C17  107.25  3.000
 3XU  C19  C18  C17  112.84  3.000
 3XU  H53  C19  H52  106.49  3.000
 3XU  H53  C19  C20  109.52  3.000
 3XU  H52  C19  C20  109.45  3.000
 3XU  H53  C19  C18  109.58  3.000
 3XU  H52  C19  C18  109.49  3.000
 3XU  C20  C19  C18  112.15  3.000
 3XU  H55  C20  H54  106.09  3.000
 3XU  H55  C20  C21  109.33  3.000
 3XU  H54  C20  C21  109.34  3.000
 3XU  H55  C20  C19  109.61  3.000
 3XU  H54  C20  C19  109.40  3.000
 3XU  C21  C20  C19  112.85  3.000
 3XU  H57  C21  H56  106.04  3.000
 3XU  H57  C21  C22  109.38  3.000
 3XU  H56  C21  C22  109.40  3.000
 3XU  H57  C21  C20  109.30  3.000
 3XU  H56  C21  C20  109.26  3.000
 3XU  C22  C21  C20  113.21  3.000
 3XU  H59  C22  H58  106.02  3.000
 3XU  H59  C22  C23  109.33  3.000
 3XU  H58  C22  C23  109.29  3.000
 3XU  H59  C22  C21  109.37  3.000
 3XU  H58  C22  C21  109.39  3.000
 3XU  C23  C22  C21  113.19  3.000
 3XU  H61  C23  H60  106.00  3.000
 3XU  H61  C23  C24  109.37  3.000
 3XU  H60  C23  C24  109.35  3.000
 3XU  H61  C23  C22  109.29  3.000
 3XU  H60  C23  C22  109.26  3.000
 3XU  C24  C23  C22  113.31  3.000
 3XU  H63  C24  H62  106.01  3.000
 3XU  H63  C24  C25  109.33  3.000
 3XU  H62  C24  C25  109.27  3.000
 3XU  H63  C24  C23  109.37  3.000
 3XU  H62  C24  C23  109.40  3.000
 3XU  C25  C24  C23  113.21  3.000
 3XU  H65  C25  H64  106.00  3.000
 3XU  H65  C25  C26  109.38  3.000
 3XU  H64  C25  C26  109.33  3.000
 3XU  H65  C25  C24  109.28  3.000
 3XU  H64  C25  C24  109.26  3.000
 3XU  C26  C25  C24  113.33  3.000
 3XU  H67  C26  H66  106.03  3.000
 3XU  H67  C26  C27  109.35  3.000
 3XU  H66  C26  C27  109.28  3.000
 3XU  H67  C26  C25  109.35  3.000
 3XU  H66  C26  C25  109.42  3.000
 3XU  C27  C26  C25  113.16  3.000
 3XU  H69  C27  H68  106.02  3.000
 3XU  H69  C27  C28  109.40  3.000
 3XU  H68  C27  C28  109.29  3.000
 3XU  H69  C27  C26  109.26  3.000
 3XU  H68  C27  C26  109.27  3.000
 3XU  C28  C27  C26  113.34  3.000
 3XU  H71  C28  H70  106.07  3.000
 3XU  H71  C28  C29  109.39  3.000
 3XU  H70  C28  C29  109.31  3.000
 3XU  H71  C28  C27  109.38  3.000
 3XU  H70  C28  C27  109.46  3.000
 3XU  C29  C28  C27  113.00  3.000
 3XU  H73  C29  H72  106.16  3.000
 3XU  H73  C29  C30  109.30  3.000
 3XU  H72  C29  C30  109.23  3.000
 3XU  H73  C29  C28  109.47  3.000
 3XU  H72  C29  C28  109.39  3.000
 3XU  C30  C29  C28  113.06  3.000
 3XU  H75  C30  H74  106.33  3.000
 3XU  H75  C30  C31  109.16  3.000
 3XU  H74  C30  C31  111.21  3.000
 3XU  H75  C30  C29  108.53  3.000
 3XU  H74  C30  C29  109.53  3.000
 3XU  C31  C30  C29  111.89  3.000
 3XU  H76  C31  C32  117.25  3.000
 3XU  H76  C31  C30  114.74  3.000
 3XU  C32  C31  C30  128.00  3.000
 3XU  H77  C32  C33  114.68  3.000
 3XU  H77  C32  C31  117.25  3.000
 3XU  C33  C32  C31  128.05  3.000
 3XU  H79  C33  H78  106.26  3.000
 3XU  H79  C33  C34  109.40  3.000
 3XU  H78  C33  C34  108.49  3.000
 3XU  H79  C33  C32  111.47  3.000
 3XU  H78  C33  C32  109.25  3.000
 3XU  C34  C33  C32  111.78  3.000
 3XU  H81  C34  H80  106.10  3.000
 3XU  H81  C34  C35  109.49  3.000
 3XU  H80  C34  C35  109.42  3.000
 3XU  H81  C34  C33  109.21  3.000
 3XU  H80  C34  C33  109.26  3.000
 3XU  C35  C34  C33  113.13  3.000
 3XU  H83  C35  H82  106.04  3.000
 3XU  H83  C35  C36  109.37  3.000
 3XU  H82  C35  C36  109.39  3.000
 3XU  H83  C35  C34  109.32  3.000
 3XU  H82  C35  C34  109.50  3.000
 3XU  C36  C35  C34  112.99  3.000
 3XU  H85  C36  H84  105.97  3.000
 3XU  H85  C36  C37  109.40  3.000
 3XU  H84  C36  C37  109.26  3.000
 3XU  H85  C36  C35  109.26  3.000
 3XU  H84  C36  C35  109.28  3.000
 3XU  C37  C36  C35  113.40  3.000
 3XU  H87  C37  H86  106.00  3.000
 3XU  H87  C37  C38  109.31  3.000
 3XU  H86  C37  C38  109.33  3.000
 3XU  H87  C37  C36  109.31  3.000
 3XU  H86  C37  C36  109.45  3.000
 3XU  C38  C37  C36  113.19  3.000
 3XU  H89  C38  H88  105.94  3.000
 3XU  H89  C38  C39  109.29  3.000
 3XU  H88  C38  C39  109.26  3.000
 3XU  H89  C38  C37  109.36  3.000
 3XU  H88  C38  C37  109.31  3.000
 3XU  C39  C38  C37  113.41  3.000
 3XU  H91  C39  H90  106.02  3.000
 3XU  H91  C39  C40  109.55  3.000
 3XU  H90  C39  C40  109.61  3.000
 3XU  H91  C39  C38  109.30  3.000
 3XU  H90  C39  C38  109.31  3.000
 3XU  C40  C39  C38  112.82  3.000
 3XU  H94  C40  H93  107.60  3.000
 3XU  H94  C40  H92  107.47  3.000
 3XU  H93  C40  H92  107.62  3.000
 3XU  H94  C40  C39  111.08  3.000
 3XU  H93  C40  C39  111.68  3.000
 3XU  H92  C40  C39  111.19  3.000
 3XU  C41  O2   P    118.22  3.000
 3XU  H22  C2   C3   114.78  3.000
 3XU  H22  C2   C1   117.28  3.000
 3XU  C3   C2   C1   127.93  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
 3XU  CONST_01  C16  N    C17  O1      0.00   0.0  0
 3XU  CONST_02  C18  C17  N    C16   180.00   0.0  0
 3XU  CONST_03  H1   N    C17  O1    180.00   0.0  0
 3XU  Var_01    C3   C2   C1   C       0.28   0.0  2
 3XU  Var_02    C33  C32  C31  C30     2.75   0.0  2
 3XU  Var_03    C19  C18  C17  O1    -41.82  30.0  3
 3XU  Var_04    C4   C3   C2   C1    119.46  30.0  2
 3XU  Var_05    C16  C41  O2   P    -172.04  30.0  1
 3XU  Var_06    C43  C42  O4   P    -134.04  30.0  3
 3XU  Var_07    N1   C43  C42  O4     69.22  30.0  3
 3XU  Var_08    O2   P    O4   C42   138.27  30.0  1
 3XU  Var_09    C44  N1   C43  C42   -75.02  30.0  3
 3XU  Var_10    C5   C4   C3   C2   -177.78  30.0  1
 3XU  Var_11    C6   C5   C4   C3   -179.15  30.0  3
 3XU  Var_12    C7   C6   C5   C4   -178.05  30.0  2
 3XU  Var_13    C8   C7   C6   C5   -179.61  30.0  3
 3XU  Var_14    C9   C8   C7   C6   -179.49  30.0  3
 3XU  Var_15    C10  C9   C8   C7   -179.83  30.0  1
 3XU  Var_16    C11  C10  C9   C8   -179.90  30.0  3
 3XU  Var_17    C12  C11  C10  C9   -179.89  30.0  1
 3XU  Var_18    C13  C12  C11  C10  -180.00  30.0  3
 3XU  Var_19    C14  C13  C12  C11  -179.91  30.0  3
 3XU  Var_20    C15  C14  C13  C12   179.99  30.0  3
 3XU  Var_21    C20  C19  C18  C17   177.75  30.0  3
 3XU  Var_22    C21  C20  C19  C18   179.77  30.0  3
 3XU  Var_23    C22  C21  C20  C19   179.72  30.0  1
 3XU  Var_24    C23  C22  C21  C20   179.91  30.0  3
 3XU  Var_25    C24  C23  C22  C21  -179.84  30.0  1
 3XU  Var_26    C25  C24  C23  C22  -179.84  30.0  3
 3XU  Var_27    C26  C25  C24  C23  -179.54  30.0  3
 3XU  Var_28    C27  C26  C25  C24  -179.50  30.0  3
 3XU  Var_29    C28  C27  C26  C25  -179.10  30.0  3
 3XU  Var_30    C29  C28  C27  C26  -179.01  30.0  3
 3XU  Var_31    C30  C29  C28  C27  -178.48  30.0  3
 3XU  Var_32    C31  C30  C29  C28   178.87  30.0  3
 3XU  Var_33    C32  C31  C30  C29   123.10  30.0  3
 3XU  Var_34    C34  C33  C32  C31   120.57  30.0  1
 3XU  Var_35    C35  C34  C33  C32   179.20  30.0  3
 3XU  Var_36    C36  C35  C34  C33  -178.75  30.0  1
 3XU  Var_37    C37  C36  C35  C34  -178.34  30.0  1
 3XU  Var_38    C38  C37  C36  C35  -179.49  30.0  1
 3XU  Var_39    C39  C38  C37  C36  -178.91  30.0  1
 3XU  Var_40    C40  C39  C38  C37  -179.90  30.0  1
 3XU  Var_41    H14  C44  N1   C43    65.01  30.0  3
 3XU  Var_42    H8   C46  N1   C43    52.97  30.0  3
 3XU  Var_43    H11  C45  N1   C43    57.61  30.0  3
 3XU  Var_44    H47  C15  C14  C13   -59.74  30.0  3
 3XU  Var_45    H92  C40  C39  C38    60.47  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
 3XU  chir_02  C16  C  N    C41  negativ
 3XU  chir_03  C    O  C16  C1   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
 3XU  plan-1  O1   0.020
 3XU  plan-1  N    0.020
 3XU  plan-1  C16  0.020
 3XU  plan-1  C17  0.020
 3XU  plan-1  C18  0.020
 3XU  plan-1  H1   0.020
 3XU  plan-2  C1   0.020
 3XU  plan-2  C    0.020
 3XU  plan-2  C3   0.020
 3XU  plan-2  H2   0.020
 3XU  plan-2  H22  0.020
 3XU  plan-2  C2   0.020
 3XU  plan-3  C30  0.020
 3XU  plan-3  C31  0.020
 3XU  plan-3  C32  0.020
 3XU  plan-3  C33  0.020
 3XU  plan-3  H76  0.020
 3XU  plan-3  H77  0.020

