# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  4 11:48:06 2022
#   Inital geometry file: a 321 line input string
#   Ligand name: (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H](O)\C=C\CCCCCCCCCCCCC
#
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
 WUA  WUA  (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium  ligand  151  56  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WUA
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
 WUA  N    N  NT     1  -0.382  33.0992  21.0504  27.7110
 WUA  C    C  CH2    0  -0.425  23.5578  32.7402  31.1337
 WUA  O    O  O2     0  -0.608  33.3275  19.7264  31.2057
 WUA  C1   C  CH2    0  -0.418  25.0643  32.9677  31.1645
 WUA  C10  C  CH2    0  -0.437  23.4745  33.6525  25.8344
 WUA  C11  C  CH2    0  -0.433  30.2274  29.5496  32.6922
 WUA  C12  C  CH2    0  -0.434  22.6464  32.3841  25.6660
 WUA  C13  C  CH2    0  -0.423  31.7419  29.5713  32.5226
 WUA  C14  C  CH2    0  -0.421  23.3436  31.3013  24.8413
 WUA  C15  C  CH2    0  -0.428  32.4274  28.2638  32.9129
 WUA  C16  C  CH2    0  -0.431  24.7267  30.8866  25.3423
 WUA  C17  C  CH2    0  -0.411  32.0184  27.0881  32.0346
 WUA  C18  C  CH2    0  -0.425  35.8568  26.1718  37.6019
 WUA  C19  C  CH2    0  -0.428  24.7524  30.3571  26.7712
 WUA  C2   C  CH2    0  -0.412  22.7750  33.7619  30.3133
 WUA  C20  C  CH2    0  -0.440  36.7724  25.2793  38.4372
 WUA  C21  C  CH2    0  -0.423  34.3831  26.0555  37.9799
 WUA  C22  C  CH2    0  -0.433  36.4296  23.7910  38.4118
 WUA  C23  C  CH2    0  -0.419  33.5413  27.2480  37.5403
 WUA  C24  C  CH2    0  -0.422  36.4302  23.1507  37.0265
 WUA  C25  C  CH2    0  -0.420  32.0634  27.0934  37.9039
 WUA  C26  C  CH2    0  -0.596  32.7011  25.7921  32.4415
 WUA  C27  C  CH2    0  -0.400  26.1486  29.9519  27.2252
 WUA  C28  C  CH2    0  -0.346  33.1789  20.9939  29.2097
 WUA  C29  C  CH1    0  -0.146  33.4529  22.9901  33.1369
 WUA  C3   C  CH2    0  -0.413  25.8026  31.8881  31.9446
 WUA  C30  C  CH2    0  -0.427  37.7689  23.2463  36.3065
 WUA  C31  C  CH2    0  -0.423  31.3261  28.4151  38.0891
 WUA  C32  C  CH1    0   0.035  34.8224  22.6577  32.5125
 WUA  C33  C  CH2    0  -0.484  37.8170  22.4206  35.0182
 WUA  C34  C  CH3    0  -0.555  31.8211  20.4629  27.2206
 WUA  C35  C  CH3    0  -0.549  34.2502  20.3432  27.0815
 WUA  C36  C  CH3    0  -0.545  33.1504  22.4885  27.3160
 WUA  C37  C  CH2    0  -0.417  31.2188  29.2835  36.8412
 WUA  C39  C  CH2    0  -0.426  26.1898  29.4163  28.6509
 WUA  C4   C  CH2    0  -0.447  23.2624  33.8850  28.8709
 WUA  C40  C  CH2    0  -0.188  33.0257  19.6095  29.8345
 WUA  C41  C  CH2    0  -0.182  32.9025  21.8620  34.0138
 WUA  C42  C  C1     0  -0.283  35.8124  22.1900  33.5398
 WUA  C43  C  C1     0  -0.198  36.8387  22.9010  33.9953
 WUA  C44  C  CH2    0  -0.412  30.5984  30.6433  37.1408
 WUA  C45  C  CH3    0  -0.667  27.5924  29.0264  29.0941
 WUA  C46  C  CH3    0  -0.674  30.4033  31.5096  35.9051
 WUA  C5   C  CH2    0  -0.412  27.3178  31.9954  31.8427
 WUA  C6   C  CH2    0  -0.429  22.2188  34.4783  27.9323
 WUA  C7   C  CH2    0  -0.421  28.0438  30.8205  32.4844
 WUA  C8   C  CH2    0  -0.420  22.7436  34.7972  26.5324
 WUA  C9   C  CH2    0  -0.417  29.5514  30.8445  32.2653
 WUA  N1   N  NH1    0  -0.659  32.5003  23.3647  32.1192
 WUA  O1   O  O2     0  -0.610  33.0181  20.5504  33.4887
 WUA  O2   O  OH1    0  -0.657  35.2400  23.8148  31.8292
 WUA  O3   O  O      0  -0.508  31.4646  24.7276  30.6859
 WUA  O4   O  OP    -1  -0.748  31.6224  18.5754  32.7389
 WUA  O5   O  O      0  -0.780  31.1266  20.9365  31.7577
 WUA  P    P  P      0   1.367  32.0952  19.9179  32.2978
 WUA  H1   H  HCH2   0   0.214  23.1734  32.7212  32.1584
 WUA  H2   H  HCH2   0   0.204  23.3655  31.7429  30.7212
 WUA  H3   H  HCH2   0   0.213  25.4505  32.9825  30.1404
 WUA  H4   H  HCH2   0   0.206  25.2856  33.9538  31.5879
 WUA  H5   H  HCH2   0   0.216  23.8028  33.9967  24.8479
 WUA  H6   H  HCH2   0   0.217  24.3907  33.4211  26.3851
 WUA  H7   H  HCH2   0   0.213  29.9871  29.3335  33.7392
 WUA  H8   H  HCH2   0   0.216  29.7923  28.7315  32.1104
 WUA  H9   H  HCH2   0   0.215  22.3788  31.9814  26.6475
 WUA  H10  H  HCH2   0   0.216  21.6974  32.6356  25.1810
 WUA  H11  H  HCH2   0   0.206  31.9874  29.8112  31.4820
 WUA  H12  H  HCH2   0   0.218  32.1536  30.3870  33.1257
 WUA  H13  H  HCH2   0   0.213  22.6997  30.4170  24.8030
 WUA  H14  H  HCH2   0   0.213  23.4386  31.6498  23.8078
 WUA  H15  H  HCH2   0   0.211  32.2009  28.0355  33.9610
 WUA  H16  H  HCH2   0   0.216  33.5128  28.3956  32.8607
 WUA  H17  H  HCH2   0   0.217  25.1217  30.1160  24.6724
 WUA  H18  H  HCH2   0   0.210  25.4203  31.7294  25.2606
 WUA  H19  H  HCH2   0   0.214  32.2457  27.3215  30.9910
 WUA  H20  H  HCH2   0   0.221  30.9368  26.9505  32.0865
 WUA  H21  H  HCH2   0   0.212  35.9833  25.9585  36.5354
 WUA  H22  H  HCH2   0   0.215  36.1807  27.2093  37.7359
 WUA  H23  H  HCH2   0   0.223  24.3660  31.1166  27.4590
 WUA  H24  H  HCH2   0   0.205  24.0750  29.4999  26.8568
 WUA  H25  H  HCH2   0   0.209  22.8124  34.7429  30.7980
 WUA  H26  H  HCH2   0   0.213  21.7204  33.4673  30.3126
 WUA  H27  H  HCH2   0   0.218  37.8075  25.4259  38.1152
 WUA  H28  H  HCH2   0   0.217  36.7345  25.6222  39.4762
 WUA  H29  H  HCH2   0   0.207  34.2984  25.9617  39.0689
 WUA  H30  H  HCH2   0   0.214  33.9632  25.1320  37.5680
 WUA  H31  H  HCH2   0   0.220  35.4494  23.6342  38.8713
 WUA  H32  H  HCH2   0   0.216  37.1446  23.2592  39.0481
 WUA  H33  H  HCH2   0   0.213  33.6535  27.4109  36.4635
 WUA  H34  H  HCH2   0   0.207  33.9409  28.1474  38.0230
 WUA  H35  H  HCH2   0   0.214  36.1595  22.0945  37.1298
 WUA  H36  H  HCH2   0   0.217  35.6443  23.5966  36.4089
 WUA  H37  H  HCH2   0   0.210  31.5576  26.4826  37.1488
 WUA  H38  H  HCH2   0   0.214  31.9900  26.5307  38.8403
 WUA  H39  H  HCH2   0   0.249  32.5448  25.6234  33.5119
 WUA  H40  H  HCH2   0   0.266  33.7835  25.8705  32.3144
 WUA  H41  H  HCH2   0   0.204  26.5501  29.1940  26.5431
 WUA  H42  H  HCH2   0   0.204  26.8177  30.8159  27.1447
 WUA  H43  H  HCH2   0   0.304  34.1460  21.4176  29.4816
 WUA  H44  H  HCH2   0   0.300  32.3954  21.6501  29.5849
 WUA  H45  H  HCH1   0   0.262  33.6045  23.8315  33.8207
 WUA  H46  H  HCH2   0   0.211  25.4953  31.9113  32.9958
 WUA  H47  H  HCH2   0   0.205  25.4954  30.9079  31.5629
 WUA  H48  H  HCH2   0   0.217  37.9985  24.2903  36.0717
 WUA  H49  H  HCH2   0   0.219  38.5656  22.9018  36.9734
 WUA  H50  H  HCH2   0   0.204  31.8301  28.9862  38.8775
 WUA  H51  H  HCH2   0   0.215  30.3172  28.2154  38.4641
 WUA  H52  H  HCH1   0   0.220  34.6658  21.8361  31.8021
 WUA  H53  H  HCH2   0   0.225  37.6288  21.3684  35.2511
 WUA  H54  H  HCH2   0   0.235  38.8292  22.4755  34.6050
 WUA  H55  H  HCH3   0   0.297  31.8087  19.3925  27.4064
 WUA  H56  H  HCH3   0   0.298  30.9908  20.9406  27.7347
 WUA  H57  H  HCH3   0   0.299  31.7438  20.6399  26.1508
 WUA  H58  H  HCH3   0   0.295  34.2073  19.2836  27.3136
 WUA  H59  H  HCH3   0   0.297  34.1926  20.4761  26.0041
 WUA  H60  H  HCH3   0   0.296  35.1769  20.7697  27.4570
 WUA  H61  H  HCH3   0   0.296  34.0799  22.9233  27.6755
 WUA  H62  H  HCH3   0   0.295  33.1050  22.5587  26.2324
 WUA  H63  H  HCH3   0   0.296  32.3043  23.0099  27.7572
 WUA  H64  H  HCH2   0   0.210  30.6239  28.7613  36.0829
 WUA  H65  H  HCH2   0   0.214  32.2089  29.4331  36.3972
 WUA  H66  H  HCH2   0   0.217  25.7875  30.1730  29.3328
 WUA  H67  H  HCH2   0   0.209  25.5240  28.5517  28.7317
 WUA  H68  H  HCH2   0   0.227  23.5498  32.8913  28.5099
 WUA  H69  H  HCH2   0   0.212  24.1752  34.4886  28.8366
 WUA  H70  H  HCH2   0   0.236  32.0211  19.2130  29.6637
 WUA  H71  H  HCH2   0   0.254  33.7311  18.8971  29.4031
 WUA  H72  H  HCH2   0   0.242  31.8650  22.0985  34.2671
 WUA  H73  H  HCH2   0   0.244  33.4668  21.8506  34.9470
 WUA  H74  H  H      0   0.242  35.6617  21.1804  33.9122
 WUA  H75  H  H      0   0.230  36.9974  23.9116  33.6265
 WUA  H76  H  HCH2   0   0.209  31.2338  31.1689  37.8602
 WUA  H77  H  HCH2   0   0.208  29.6342  30.5009  37.6391
 WUA  H78  H  HCH3   0   0.228  27.5996  28.6326  30.1112
 WUA  H79  H  HCH3   0   0.218  28.0143  28.2601  28.4410
 WUA  H80  H  HCH3   0   0.215  28.2650  29.8864  29.0692
 WUA  H81  H  HCH3   0   0.225  30.0426  32.5050  36.1669
 WUA  H82  H  HCH3   0   0.215  31.3380  31.6297  35.3531
 WUA  H83  H  HCH3   0   0.228  29.6757  31.0664  35.2236
 WUA  H84  H  HCH2   0   0.203  27.5988  32.0452  30.7839
 WUA  H85  H  HCH2   0   0.208  27.6570  32.9354  32.2910
 WUA  H86  H  HCH2   0   0.217  21.8175  35.3983  28.3697
 WUA  H87  H  HCH2   0   0.210  21.3710  33.7884  27.8697
 WUA  H88  H  HCH2   0   0.213  27.8272  30.7886  33.5580
 WUA  H89  H  HCH2   0   0.209  27.6408  29.8903  32.0689
 WUA  H90  H  HCH2   0   0.213  23.4241  35.6520  26.5977
 WUA  H91  H  HCH2   0   0.213  21.9065  35.1259  25.9080
 WUA  H92  H  HCH2   0   0.210  29.7574  31.0178  31.2030
 WUA  H93  H  HCH2   0   0.210  29.9918  31.6919  32.8016
 WUA  H94  H  HNH1   0   0.410  31.9852  22.5894  31.7001
 WUA  H95  H  HOH1   0   0.452  36.0446  23.6022  31.3453
 WUA  C38  C  C      0   0.533  32.1880  24.5926  31.6685

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
 WUA  C36  N    single  1.492  0.020  1.492
 WUA  N    C34  single  1.490  0.020  1.490
 WUA  N    C28  single  1.502  0.020  1.502
 WUA  N    C35  single  1.490  0.020  1.490
 WUA  C8   C10  single  1.527  0.020  1.527
 WUA  C8   C6   single  1.529  0.020  1.529
 WUA  C28  C40  single  1.526  0.020  1.526
 WUA  C10  C12  single  1.524  0.020  1.524
 WUA  C12  C14  single  1.529  0.020  1.529
 WUA  C14  C16  single  1.528  0.020  1.528
 WUA  C6   C4   single  1.524  0.020  1.524
 WUA  C40  O    single  1.409  0.020  1.409
 WUA  C4   C2   single  1.528  0.020  1.528
 WUA  C16  C19  single  1.524  0.020  1.524
 WUA  O    P    single  1.658  0.020  1.658
 WUA  O5   P    deloc   1.506  0.020  1.506
 WUA  C19  C27  single  1.523  0.020  1.523
 WUA  C2   C    single  1.526  0.020  1.526
 WUA  C1   C    single  1.524  0.020  1.524
 WUA  C1   C3   single  1.523  0.020  1.523
 WUA  P    O1   single  1.634  0.020  1.634
 WUA  P    O4   deloc   1.490  0.020  1.490
 WUA  O3   C38  double  1.228  0.020  1.228
 WUA  C5   C3   single  1.522  0.020  1.522
 WUA  C5   C7   single  1.523  0.020  1.523
 WUA  C27  C39  single  1.524  0.020  1.524
 WUA  O1   C41  single  1.418  0.020  1.418
 WUA  C38  N1   single  1.345  0.020  1.345
 WUA  C38  C26  single  1.516  0.020  1.516
 WUA  C7   C9   single  1.524  0.020  1.524
 WUA  N1   C29  single  1.443  0.020  1.443
 WUA  C11  C9   single  1.522  0.020  1.522
 WUA  C11  C13  single  1.524  0.020  1.524
 WUA  C17  C26  single  1.520  0.020  1.520
 WUA  C17  C15  single  1.524  0.020  1.524
 WUA  C39  C45  single  1.522  0.020  1.522
 WUA  C41  C29  single  1.531  0.020  1.531
 WUA  C13  C15  single  1.527  0.020  1.527
 WUA  C29  C32  single  1.541  0.020  1.541
 WUA  O2   C32  single  1.407  0.020  1.407
 WUA  C32  C42  single  1.501  0.020  1.501
 WUA  C46  C44  single  1.522  0.020  1.522
 WUA  C44  C37  single  1.524  0.020  1.524
 WUA  C37  C31  single  1.524  0.020  1.524
 WUA  C42  C43  double  1.329  0.020  1.329
 WUA  C23  C25  single  1.530  0.020  1.530
 WUA  C23  C21  single  1.524  0.020  1.524
 WUA  C25  C31  single  1.525  0.020  1.525
 WUA  C43  C33  single  1.495  0.020  1.495
 WUA  C18  C21  single  1.526  0.020  1.526
 WUA  C18  C20  single  1.527  0.020  1.527
 WUA  C24  C22  single  1.526  0.020  1.526
 WUA  C24  C30  single  1.523  0.020  1.523
 WUA  C20  C22  single  1.527  0.020  1.527
 WUA  C33  C30  single  1.531  0.020  1.531
 WUA  C    H1   single  0.970  0.020  1.090
 WUA  C    H2   single  0.970  0.020  1.090
 WUA  C1   H3   single  0.970  0.020  1.090
 WUA  C1   H4   single  0.970  0.020  1.090
 WUA  C10  H5   single  0.970  0.020  1.090
 WUA  C10  H6   single  0.970  0.020  1.090
 WUA  C11  H7   single  0.970  0.020  1.090
 WUA  C11  H8   single  0.970  0.020  1.090
 WUA  C12  H9   single  0.970  0.020  1.090
 WUA  C12  H10  single  0.970  0.020  1.090
 WUA  C13  H11  single  0.970  0.020  1.090
 WUA  C13  H12  single  0.970  0.020  1.090
 WUA  C14  H13  single  0.970  0.020  1.090
 WUA  C14  H14  single  0.970  0.020  1.090
 WUA  C15  H15  single  0.970  0.020  1.090
 WUA  C15  H16  single  0.970  0.020  1.090
 WUA  C16  H17  single  0.970  0.020  1.090
 WUA  C16  H18  single  0.970  0.020  1.090
 WUA  C17  H19  single  0.970  0.020  1.090
 WUA  C17  H20  single  0.970  0.020  1.090
 WUA  C18  H21  single  0.970  0.020  1.090
 WUA  C18  H22  single  0.970  0.020  1.090
 WUA  C19  H23  single  0.970  0.020  1.090
 WUA  C19  H24  single  0.970  0.020  1.090
 WUA  C2   H25  single  0.970  0.020  1.090
 WUA  C2   H26  single  0.970  0.020  1.090
 WUA  C20  H27  single  0.970  0.020  1.090
 WUA  C20  H28  single  0.970  0.020  1.090
 WUA  C21  H29  single  0.970  0.020  1.090
 WUA  C21  H30  single  0.970  0.020  1.090
 WUA  C22  H31  single  0.970  0.020  1.090
 WUA  C22  H32  single  0.970  0.020  1.090
 WUA  C23  H33  single  0.970  0.020  1.090
 WUA  C23  H34  single  0.970  0.020  1.090
 WUA  C24  H35  single  0.970  0.020  1.090
 WUA  C24  H36  single  0.970  0.020  1.090
 WUA  C25  H37  single  0.970  0.020  1.090
 WUA  C25  H38  single  0.970  0.020  1.090
 WUA  C26  H39  single  0.970  0.020  1.090
 WUA  C26  H40  single  0.970  0.020  1.090
 WUA  C27  H41  single  0.970  0.020  1.090
 WUA  C27  H42  single  0.970  0.020  1.090
 WUA  C28  H43  single  0.970  0.020  1.090
 WUA  C28  H44  single  0.970  0.020  1.090
 WUA  C29  H45  single  0.970  0.020  1.090
 WUA  C3   H46  single  0.970  0.020  1.090
 WUA  C3   H47  single  0.970  0.020  1.090
 WUA  C30  H48  single  0.970  0.020  1.090
 WUA  C30  H49  single  0.970  0.020  1.090
 WUA  C31  H50  single  0.970  0.020  1.090
 WUA  C31  H51  single  0.970  0.020  1.090
 WUA  C32  H52  single  0.970  0.020  1.090
 WUA  C33  H53  single  0.970  0.020  1.090
 WUA  C33  H54  single  0.970  0.020  1.090
 WUA  C34  H55  single  0.970  0.020  1.090
 WUA  C34  H56  single  0.970  0.020  1.090
 WUA  C34  H57  single  0.970  0.020  1.090
 WUA  C35  H58  single  0.970  0.020  1.090
 WUA  C35  H59  single  0.970  0.020  1.090
 WUA  C35  H60  single  0.970  0.020  1.090
 WUA  C36  H61  single  0.970  0.020  1.090
 WUA  C36  H62  single  0.970  0.020  1.090
 WUA  C36  H63  single  0.970  0.020  1.090
 WUA  C37  H64  single  0.970  0.020  1.090
 WUA  C37  H65  single  0.970  0.020  1.090
 WUA  C39  H66  single  0.970  0.020  1.090
 WUA  C39  H67  single  0.970  0.020  1.090
 WUA  C4   H68  single  0.970  0.020  1.090
 WUA  C4   H69  single  0.970  0.020  1.090
 WUA  C40  H70  single  0.970  0.020  1.090
 WUA  C40  H71  single  0.970  0.020  1.090
 WUA  C41  H72  single  0.970  0.020  1.090
 WUA  C41  H73  single  0.970  0.020  1.090
 WUA  C42  H74  single  0.930  0.020  1.080
 WUA  C43  H75  single  0.930  0.020  1.080
 WUA  C44  H76  single  0.970  0.020  1.090
 WUA  C44  H77  single  0.970  0.020  1.090
 WUA  C45  H78  single  0.970  0.020  1.090
 WUA  C45  H79  single  0.970  0.020  1.090
 WUA  C45  H80  single  0.970  0.020  1.090
 WUA  C46  H81  single  0.970  0.020  1.090
 WUA  C46  H82  single  0.970  0.020  1.090
 WUA  C46  H83  single  0.970  0.020  1.090
 WUA  C5   H84  single  0.970  0.020  1.090
 WUA  C5   H85  single  0.970  0.020  1.090
 WUA  C6   H86  single  0.970  0.020  1.090
 WUA  C6   H87  single  0.970  0.020  1.090
 WUA  C7   H88  single  0.970  0.020  1.090
 WUA  C7   H89  single  0.970  0.020  1.090
 WUA  C8   H90  single  0.970  0.020  1.090
 WUA  C8   H91  single  0.970  0.020  1.090
 WUA  C9   H92  single  0.970  0.020  1.090
 WUA  C9   H93  single  0.970  0.020  1.090
 WUA  N1   H94  single  0.860  0.020  1.020
 WUA  O2   H95  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WUA  C36  N    C35  108.60  3.000
 WUA  C35  N    C34  109.65  3.000
 WUA  C36  N    C34  108.81  3.000
 WUA  C35  N    C28  111.26  3.000
 WUA  C34  N    C28  111.05  3.000
 WUA  C36  N    C28  107.38  3.000
 WUA  H2   C    H1   105.95  3.000
 WUA  H2   C    C2   108.46  3.000
 WUA  H1   C    C2   109.55  3.000
 WUA  H2   C    C1   108.47  3.000
 WUA  H1   C    C1   109.32  3.000
 WUA  C2   C    C1   114.71  3.000
 WUA  P    O    C40  119.44  3.000
 WUA  H4   C1   H3   106.14  3.000
 WUA  H4   C1   C3   110.01  3.000
 WUA  H3   C1   C3   108.53  3.000
 WUA  H4   C1   C    109.99  3.000
 WUA  H3   C1   C    109.38  3.000
 WUA  C3   C1   C    112.57  3.000
 WUA  H6   C10  H5   105.60  3.000
 WUA  H6   C10  C8   109.23  3.000
 WUA  H5   C10  C8   108.64  3.000
 WUA  H6   C10  C12  109.55  3.000
 WUA  H5   C10  C12  108.96  3.000
 WUA  C8   C10  C12  114.48  3.000
 WUA  H8   C11  H7   105.87  3.000
 WUA  H8   C11  C9   108.09  3.000
 WUA  H7   C11  C9   109.79  3.000
 WUA  H8   C11  C13  110.28  3.000
 WUA  H7   C11  C13  109.09  3.000
 WUA  C9   C11  C13  113.46  3.000
 WUA  H10  C12  H9   105.66  3.000
 WUA  H10  C12  C14  108.60  3.000
 WUA  H9   C12  C14  109.56  3.000
 WUA  H10  C12  C10  109.18  3.000
 WUA  H9   C12  C10  109.88  3.000
 WUA  C14  C12  C10  113.65  3.000
 WUA  H12  C13  H11  106.01  3.000
 WUA  H12  C13  C15  109.17  3.000
 WUA  H11  C13  C15  109.25  3.000
 WUA  H12  C13  C11  108.84  3.000
 WUA  H11  C13  C11  109.35  3.000
 WUA  C15  C13  C11  113.92  3.000
 WUA  H14  C14  H13  105.97  3.000
 WUA  H14  C14  C16  108.50  3.000
 WUA  H13  C14  C16  108.94  3.000
 WUA  H14  C14  C12  108.86  3.000
 WUA  H13  C14  C12  108.82  3.000
 WUA  C16  C14  C12  115.34  3.000
 WUA  H16  C15  H15  106.00  3.000
 WUA  H16  C15  C17  109.37  3.000
 WUA  H15  C15  C17  109.57  3.000
 WUA  H16  C15  C13  109.26  3.000
 WUA  H15  C15  C13  109.26  3.000
 WUA  C17  C15  C13  113.13  3.000
 WUA  H18  C16  H17  105.53  3.000
 WUA  H18  C16  C19  109.08  3.000
 WUA  H17  C16  C19  108.85  3.000
 WUA  H18  C16  C14  109.88  3.000
 WUA  H17  C16  C14  108.47  3.000
 WUA  C19  C16  C14  114.63  3.000
 WUA  H20  C17  H19  106.17  3.000
 WUA  H20  C17  C26  108.95  3.000
 WUA  H19  C17  C26  110.13  3.000
 WUA  H20  C17  C15  109.62  3.000
 WUA  H19  C17  C15  109.25  3.000
 WUA  C26  C17  C15  112.52  3.000
 WUA  H22  C18  H21  105.64  3.000
 WUA  H22  C18  C21  109.12  3.000
 WUA  H21  C18  C21  109.76  3.000
 WUA  H22  C18  C20  108.02  3.000
 WUA  H21  C18  C20  110.46  3.000
 WUA  C21  C18  C20  113.51  3.000
 WUA  H24  C19  H23  105.98  3.000
 WUA  H24  C19  C27  109.59  3.000
 WUA  H23  C19  C27  108.71  3.000
 WUA  H24  C19  C16  109.54  3.000
 WUA  H23  C19  C16  110.00  3.000
 WUA  C27  C19  C16  112.79  3.000
 WUA  H26  C2   H25  105.92  3.000
 WUA  H26  C2   C4   109.17  3.000
 WUA  H25  C2   C4   109.57  3.000
 WUA  H26  C2   C    108.31  3.000
 WUA  H25  C2   C    110.13  3.000
 WUA  C4   C2   C    113.44  3.000
 WUA  H28  C20  H27  105.67  3.000
 WUA  H28  C20  C22  108.25  3.000
 WUA  H27  C20  C22  109.76  3.000
 WUA  H28  C20  C18  108.38  3.000
 WUA  H27  C20  C18  109.14  3.000
 WUA  C22  C20  C18  115.20  3.000
 WUA  H30  C21  H29  105.78  3.000
 WUA  H30  C21  C23  109.85  3.000
 WUA  H29  C21  C23  108.10  3.000
 WUA  H30  C21  C18  109.97  3.000
 WUA  H29  C21  C18  109.10  3.000
 WUA  C23  C21  C18  113.72  3.000
 WUA  H32  C22  H31  105.75  3.000
 WUA  H32  C22  C24  108.88  3.000
 WUA  H31  C22  C24  108.75  3.000
 WUA  H32  C22  C20  108.49  3.000
 WUA  H31  C22  C20  109.49  3.000
 WUA  C24  C22  C20  115.07  3.000
 WUA  H34  C23  H33  105.89  3.000
 WUA  H34  C23  C25  109.29  3.000
 WUA  H33  C23  C25  110.35  3.000
 WUA  H34  C23  C21  108.27  3.000
 WUA  H33  C23  C21  110.08  3.000
 WUA  C25  C23  C21  112.70  3.000
 WUA  H36  C24  H35  105.58  3.000
 WUA  H36  C24  C30  109.81  3.000
 WUA  H35  C24  C30  108.80  3.000
 WUA  H36  C24  C22  109.94  3.000
 WUA  H35  C24  C22  108.60  3.000
 WUA  C30  C24  C22  113.77  3.000
 WUA  H38  C25  H37  105.80  3.000
 WUA  H38  C25  C31  108.01  3.000
 WUA  H37  C25  C31  110.12  3.000
 WUA  H38  C25  C23  108.66  3.000
 WUA  H37  C25  C23  109.80  3.000
 WUA  C31  C25  C23  114.10  3.000
 WUA  H40  C26  H39  105.44  3.000
 WUA  H40  C26  C38  109.43  3.000
 WUA  H39  C26  C38  109.16  3.000
 WUA  H40  C26  C17  110.65  3.000
 WUA  H39  C26  C17  109.20  3.000
 WUA  C38  C26  C17  112.70  3.000
 WUA  H42  C27  H41  106.02  3.000
 WUA  H42  C27  C39  109.24  3.000
 WUA  H41  C27  C39  109.23  3.000
 WUA  H42  C27  C19  109.16  3.000
 WUA  H41  C27  C19  109.53  3.000
 WUA  C39  C27  C19  113.40  3.000
 WUA  H44  C28  H43  108.55  3.000
 WUA  H44  C28  C40  109.47  3.000
 WUA  H43  C28  C40  109.84  3.000
 WUA  H44  C28  N    106.44  3.000
 WUA  H43  C28  N    106.34  3.000
 WUA  C40  C28  N    115.93  3.000
 WUA  H45  C29  N1   109.41  3.000
 WUA  H45  C29  C41  104.97  3.000
 WUA  N1   C29  C41  110.96  3.000
 WUA  H45  C29  C32  107.20  3.000
 WUA  C41  C29  C32  113.11  3.000
 WUA  N1   C29  C32  110.90  3.000
 WUA  H47  C3   H46  105.94  3.000
 WUA  H47  C3   C5   108.59  3.000
 WUA  H46  C3   C5   110.00  3.000
 WUA  H47  C3   C1   108.65  3.000
 WUA  H46  C3   C1   109.91  3.000
 WUA  C5   C3   C1   113.47  3.000
 WUA  H49  C30  H48  106.15  3.000
 WUA  H49  C30  C33  108.67  3.000
 WUA  H48  C30  C33  109.11  3.000
 WUA  H49  C30  C24  109.39  3.000
 WUA  H48  C30  C24  110.22  3.000
 WUA  C33  C30  C24  113.06  3.000
 WUA  H51  C31  H50  105.81  3.000
 WUA  H51  C31  C37  108.63  3.000
 WUA  H50  C31  C37  108.92  3.000
 WUA  H51  C31  C25  109.22  3.000
 WUA  H50  C31  C25  108.46  3.000
 WUA  C37  C31  C25  115.37  3.000
 WUA  H52  C32  O2   110.10  3.000
 WUA  H52  C32  C42  107.69  3.000
 WUA  O2   C32  C42  113.13  3.000
 WUA  H52  C32  C29  107.27  3.000
 WUA  C42  C32  C29  112.07  3.000
 WUA  O2   C32  C29  106.44  3.000
 WUA  H54  C33  H53  106.72  3.000
 WUA  H54  C33  C43  109.31  3.000
 WUA  H53  C33  C43  110.01  3.000
 WUA  H54  C33  C30  108.65  3.000
 WUA  H53  C33  C30  109.53  3.000
 WUA  C43  C33  C30  112.45  3.000
 WUA  H57  C34  H56  109.85  3.000
 WUA  H57  C34  H55  109.15  3.000
 WUA  H56  C34  H55  110.08  3.000
 WUA  H57  C34  N    108.71  3.000
 WUA  H56  C34  N    109.04  3.000
 WUA  H55  C34  N    110.00  3.000
 WUA  H60  C35  H59  109.85  3.000
 WUA  H60  C35  H58  110.05  3.000
 WUA  H59  C35  H58  109.22  3.000
 WUA  H60  C35  N    109.04  3.000
 WUA  H59  C35  N    108.64  3.000
 WUA  H58  C35  N    110.02  3.000
 WUA  H63  C36  H62  109.94  3.000
 WUA  H63  C36  H61  109.83  3.000
 WUA  H62  C36  H61  109.85  3.000
 WUA  H63  C36  N    109.15  3.000
 WUA  H62  C36  N    108.95  3.000
 WUA  H61  C36  N    109.10  3.000
 WUA  H65  C37  H64  105.98  3.000
 WUA  H65  C37  C44  109.01  3.000
 WUA  H64  C37  C44  109.87  3.000
 WUA  H65  C37  C31  110.25  3.000
 WUA  H64  C37  C31  109.46  3.000
 WUA  C44  C37  C31  112.09  3.000
 WUA  H67  C39  H66  106.05  3.000
 WUA  H67  C39  C45  109.68  3.000
 WUA  H66  C39  C45  109.53  3.000
 WUA  H67  C39  C27  109.29  3.000
 WUA  H66  C39  C27  109.26  3.000
 WUA  C45  C39  C27  112.80  3.000
 WUA  H69  C4   H68  105.72  3.000
 WUA  H69  C4   C6   109.70  3.000
 WUA  H68  C4   C6   109.26  3.000
 WUA  H69  C4   C2   109.88  3.000
 WUA  H68  C4   C2   108.77  3.000
 WUA  C6   C4   C2   113.23  3.000
 WUA  H71  C40  H70  107.17  3.000
 WUA  H71  C40  C28  111.43  3.000
 WUA  H70  C40  C28  110.92  3.000
 WUA  H71  C40  O    107.49  3.000
 WUA  H70  C40  O    112.27  3.000
 WUA  C28  C40  O    107.55  3.000
 WUA  H73  C41  H72  107.15  3.000
 WUA  H73  C41  O1   105.37  3.000
 WUA  H72  C41  O1   111.30  3.000
 WUA  H73  C41  C29  108.16  3.000
 WUA  H72  C41  C29  108.31  3.000
 WUA  O1   C41  C29  116.12  3.000
 WUA  H74  C42  C43  119.13  3.000
 WUA  H74  C42  C32  115.63  3.000
 WUA  C43  C42  C32  125.24  3.000
 WUA  H75  C43  C42  119.59  3.000
 WUA  H75  C43  C33  115.80  3.000
 WUA  C42  C43  C33  124.61  3.000
 WUA  H77  C44  H76  105.94  3.000
 WUA  H77  C44  C46  109.32  3.000
 WUA  H76  C44  C46  109.57  3.000
 WUA  H77  C44  C37  109.38  3.000
 WUA  H76  C44  C37  108.74  3.000
 WUA  C46  C44  C37  113.61  3.000
 WUA  H80  C45  H79  107.52  3.000
 WUA  H80  C45  H78  107.55  3.000
 WUA  H79  C45  H78  107.57  3.000
 WUA  H80  C45  C39  111.05  3.000
 WUA  H79  C45  C39  111.21  3.000
 WUA  H78  C45  C39  111.73  3.000
 WUA  H83  C46  H82  107.44  3.000
 WUA  H83  C46  H81  107.46  3.000
 WUA  H82  C46  H81  107.69  3.000
 WUA  H83  C46  C44  111.19  3.000
 WUA  H82  C46  C44  111.31  3.000
 WUA  H81  C46  C44  111.54  3.000
 WUA  H85  C5   H84  106.07  3.000
 WUA  H85  C5   C7   110.00  3.000
 WUA  H84  C5   C7   108.64  3.000
 WUA  H85  C5   C3   109.96  3.000
 WUA  H84  C5   C3   108.84  3.000
 WUA  C7   C5   C3   113.07  3.000
 WUA  H87  C6   H86  105.58  3.000
 WUA  H87  C6   C8   110.18  3.000
 WUA  H86  C6   C8   108.44  3.000
 WUA  H87  C6   C4   108.68  3.000
 WUA  H86  C6   C4   109.40  3.000
 WUA  C8   C6   C4   114.21  3.000
 WUA  H89  C7   H88  105.91  3.000
 WUA  H89  C7   C9   108.83  3.000
 WUA  H88  C7   C9   109.69  3.000
 WUA  H89  C7   C5   108.66  3.000
 WUA  H88  C7   C5   109.94  3.000
 WUA  C9   C7   C5   113.51  3.000
 WUA  H91  C8   H90  105.96  3.000
 WUA  H91  C8   C6   108.81  3.000
 WUA  H90  C8   C6   108.77  3.000
 WUA  H91  C8   C10  109.29  3.000
 WUA  H90  C8   C10  108.37  3.000
 WUA  C6   C8   C10  115.25  3.000
 WUA  H93  C9   H92  106.06  3.000
 WUA  H93  C9   C7   109.85  3.000
 WUA  H92  C9   C7   109.13  3.000
 WUA  H93  C9   C11  110.02  3.000
 WUA  H92  C9   C11  108.85  3.000
 WUA  C7   C9   C11  112.69  3.000
 WUA  H94  N1   C38  116.02  3.000
 WUA  H94  N1   C29  115.17  3.000
 WUA  C38  N1   C29  128.80  3.000
 WUA  P    O1   C41  125.60  3.000
 WUA  H95  O2   C32  108.09  3.000
 WUA  O5   P    O4   120.77  3.000
 WUA  O4   P    O1   108.19  3.000
 WUA  O5   P    O1   111.27  3.000
 WUA  O4   P    O    109.08  3.000
 WUA  O1   P    O     96.03  3.000
 WUA  O5   P    O    108.66  3.000
 WUA  O3   C38  N1   120.36  3.000
 WUA  N1   C38  C26  118.22  3.000
 WUA  O3   C38  C26  121.36  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
 WUA  CONST_01  C29  N1   C38  C26     0.00   0.0  0
 WUA  CONST_02  O3   C38  N1   C29   180.00   0.0  0
 WUA  CONST_03  H94  N1   C38  C26   180.00   0.0  0
 WUA  Var_01    C33  C43  C42  C32  -179.95   0.0  2
 WUA  Var_02    O    C40  C28  N     171.29  30.0  3
 WUA  Var_03    C6   C4   C2   C     158.80  30.0  2
 WUA  Var_04    C5   C3   C1   C     172.73  30.0  3
 WUA  Var_05    C4   C2   C    C1     55.28  30.0  1
 WUA  Var_06    C7   C5   C3   C1   -173.11  30.0  2
 WUA  Var_07    C4   C6   C8   C10    51.54  30.0  3
 WUA  Var_08    C16  C14  C12  C10    55.10  30.0  3
 WUA  Var_09    C5   C7   C9   C11  -169.75  30.0  1
 WUA  Var_10    C17  C15  C13  C11    63.67  30.0  3
 WUA  Var_11    C6   C8   C10  C12    58.04  30.0  1
 WUA  Var_12    C19  C16  C14  C12    58.41  30.0  3
 WUA  Var_13    C7   C9   C11  C13  -178.14  30.0  3
 WUA  Var_14    C26  C17  C15  C13  -179.59  30.0  2
 WUA  Var_15    C8   C10  C12  C14   174.11  30.0  1
 WUA  Var_16    C27  C19  C16  C14   179.79  30.0  3
 WUA  Var_17    C38  C26  C17  C15   173.88  30.0  3
 WUA  Var_18    C9   C11  C13  C15  -178.46  30.0  1
 WUA  Var_19    C39  C27  C19  C16  -179.82  30.0  3
 WUA  Var_20    O3   C38  C26  C17    10.95  30.0  1
 WUA  Var_21    C25  C23  C21  C18   178.75  30.0  1
 WUA  Var_22    C24  C22  C20  C18    58.23  30.0  3
 WUA  Var_23    C45  C39  C27  C19  -179.53  30.0  3
 WUA  Var_24    C8   C6   C4   C2    171.71  30.0  2
 WUA  Var_25    C3   C1   C    C2   -177.50  30.0  3
 WUA  Var_26    C23  C21  C18  C20   159.32  30.0  3
 WUA  Var_27    C30  C24  C22  C20    59.45  30.0  1
 WUA  Var_28    C31  C25  C23  C21   153.33  30.0  3
 WUA  Var_29    C22  C20  C18  C21    56.60  30.0  3
 WUA  Var_30    C33  C30  C24  C22   171.26  30.0  3
 WUA  Var_31    C37  C31  C25  C23    64.18  30.0  3
 WUA  Var_32    C43  C33  C30  C24    63.37  30.0  2
 WUA  Var_33    C44  C37  C31  C25  -174.11  30.0  2
 WUA  Var_34    C9   C7   C5   C3    174.12  30.0  3
 WUA  Var_35    C42  C43  C33  C30  -116.19  30.0  1
 WUA  Var_36    C46  C44  C37  C31  -176.78  30.0  1
 WUA  Var_37    C40  C28  N    C34    56.27  30.0  3
 WUA  Var_38    O5   P    O    C40   -44.55  30.0  3
 WUA  Var_39    H78  C45  C39  C27  -179.20  30.0  3
 WUA  Var_40    H61  C36  N    C28    59.48  30.0  3
 WUA  Var_41    H55  C34  N    C28   -67.89  30.0  3
 WUA  Var_42    H58  C35  N    C28    64.85  30.0  3
 WUA  Var_43    H81  C46  C44  C37  -174.87  30.0  3
 WUA  Var_44    H72  C41  O1   P      49.25  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
 WUA  chir_01  C29  N1  C41  C32  negativ
 WUA  chir_02  C32  O2  C29  C42  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
 WUA  plan-1  C26  0.020
 WUA  plan-1  C29  0.020
 WUA  plan-1  N1   0.020
 WUA  plan-1  O3   0.020
 WUA  plan-1  H94  0.020
 WUA  plan-1  C38  0.020
 WUA  plan-2  C32  0.020
 WUA  plan-2  C33  0.020
 WUA  plan-2  C42  0.020
 WUA  plan-2  C43  0.020
 WUA  plan-2  H74  0.020
 WUA  plan-2  H75  0.020

