# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 15 01:59:13 2022
#   Inital geometry file: a 285 line input string
#   Ligand name: (4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium
#   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)CCCCCCC\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
 WU7  WU7  (4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium  ligand  131  50  .  2022-04-18  2022-04-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WU7
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
 WU7  C5   C  CH2    0  -0.440  27.5061  29.3727  36.8299
 WU7  C7   C  CH2    0  -0.347  33.7291  24.0736  33.4218
 WU7  C15  C  CH2    0  -0.496  27.1109  29.8629  34.3117
 WU7  C17  C  CH1    0  -0.015  29.9786  28.0944  32.3451
 WU7  C20  C  CH2    0  -0.438  28.8078  32.0133  30.3633
 WU7  C28  C  C      0   0.511  28.8374  29.7018  29.4426
 WU7  C1   C  CH2    0  -0.425  30.0003  29.5512  37.3701
 WU7  C11  C  CH3    0  -0.560  32.2920  22.2646  34.2957
 WU7  C14  C  CH2    0  -0.417  35.1148  24.8278  37.3276
 WU7  C18  C  CH2    0  -0.415  28.5407  33.4776  30.0509
 WU7  C25  C  CH2    0  -0.435  26.4072  35.7131  30.4103
 WU7  C27  C  C1     0  -0.256  29.0527  29.1284  32.9127
 WU7  C29  C  CH2    0  -0.421  22.8563  30.1373  30.5062
 WU7  C3   C  CH2    0  -0.430  28.8454  28.6440  36.9549
 WU7  C32  C  CH2    0  -0.421  22.6937  31.6470  30.6484
 WU7  C9   C  CH2    0  -0.422  27.4192  30.4124  35.7095
 WU7  N    N  NT     1  -0.375  33.5637  22.5826  33.5875
 WU7  C    C  CH2    0  -0.416  31.3617  28.8609  37.3677
 WU7  O    O  O2     0  -0.617  32.6031  24.6095  31.3363
 WU7  C10  C  CH1    0  -0.153  29.7006  27.8775  30.8529
 WU7  C12  C  CH3    0  -0.551  33.5951  21.8604  32.2823
 WU7  C13  C  CH3    0  -0.556  34.7088  22.1043  34.4150
 WU7  C16  C  CH2    0  -0.194  32.6211  24.8347  32.7264
 WU7  C19  C  CH2    0  -0.443  28.3547  34.3008  31.3222
 WU7  C2   C  CH2    0  -0.459  31.8584  28.5007  35.9697
 WU7  C21  C  CH2    0  -0.423  27.7728  35.6947  31.0977
 WU7  C22  C  CH2    0  -0.137  30.5652  26.7923  30.2214
 WU7  C23  C  CH2    0  -0.553  29.0520  31.1603  29.1104
 WU7  C24  C  CH2    0  -0.425  36.5120  24.2412  37.1744
 WU7  C26  C  C1     0  -0.208  28.0866  28.8563  33.7843
 WU7  C30  C  CH2    0  -0.419  24.1448  29.5656  31.0884
 WU7  C31  C  CH2    0  -0.495  25.3476  34.8628  31.1149
 WU7  C33  C  CH2    0  -0.402  24.1717  28.0420  31.0312
 WU7  C34  C  CH2    0  -0.495  23.6977  32.4746  29.8412
 WU7  C35  C  CH2    0  -0.429  25.4206  27.4226  31.6425
 WU7  C36  C  CH3    0  -0.661  36.6918  22.9378  37.9395
 WU7  C37  C  C1     0  -0.204  24.0239  34.9338  30.4217
 WU7  C38  C  C1     0  -0.211  23.3451  33.9305  29.8656
 WU7  C39  C  CH2    0  -0.413  25.4146  25.8998  31.6032
 WU7  C4   C  CH2    0  -0.414  33.2910  27.9775  35.9256
 WU7  C40  C  CH3    0  -0.675  26.6638  25.2819  32.2146
 WU7  C6   C  CH2    0  -0.420  33.4956  26.6679  36.6755
 WU7  C8   C  CH2    0  -0.421  34.9179  26.1344  36.5720
 WU7  N1   N  NH1    0  -0.626  29.8444  29.1203  30.1286
 WU7  O1   O  O2     0  -0.617  30.2924  25.5790  30.8930
 WU7  O2   O  OH1    0  -0.681  31.3372  28.4782  32.4598
 WU7  O3   O  O      0  -0.483  27.7960  29.1214  29.1678
 WU7  O4   O  OP    -1  -0.771  31.5252  24.1532  29.1294
 WU7  O5   O  O      0  -0.773  30.4956  23.1318  31.3193
 WU7  P    P  P      0   1.386  31.1828  24.2380  30.5789
 WU7  H1   H  HCH2   0   0.217  27.2981  29.8683  37.7835
 WU7  H2   H  HCH2   0   0.220  26.7041  28.6397  36.6958
 WU7  H3   H  HCH2   0   0.303  34.6817  24.2268  32.9133
 WU7  H4   H  HCH2   0   0.306  33.8217  24.4718  34.4329
 WU7  H5   H  HCH2   0   0.235  27.0549  30.7060  33.6175
 WU7  H6   H  HCH2   0   0.232  26.1147  29.4091  34.3292
 WU7  H7   H  HCH1   0   0.228  29.7945  27.1416  32.8591
 WU7  H8   H  HCH2   0   0.228  29.6635  31.9242  31.0384
 WU7  H9   H  HCH2   0   0.230  27.9438  31.6188  30.9092
 WU7  H10  H  HCH2   0   0.210  30.0522  30.4234  36.7107
 WU7  H11  H  HCH2   0   0.216  29.7943  29.9443  38.3706
 WU7  H12  H  HCH3   0   0.291  32.2525  22.8300  35.2240
 WU7  H13  H  HCH3   0   0.294  31.4490  22.5169  33.6592
 WU7  H14  H  HCH3   0   0.294  32.2735  21.1994  34.5127
 WU7  H15  H  HCH2   0   0.208  34.3738  24.0962  36.9828
 WU7  H16  H  HCH2   0   0.213  34.9007  24.9867  38.3900
 WU7  H17  H  HCH2   0   0.222  27.6454  33.5329  29.4247
 WU7  H18  H  HCH2   0   0.218  29.3569  33.8966  29.4535
 WU7  H19  H  HCH2   0   0.218  26.5021  35.3748  29.3748
 WU7  H20  H  HCH2   0   0.225  26.0563  36.7477  30.3523
 WU7  H21  H  H      0   0.251  29.1764  30.1488  32.5589
 WU7  H22  H  HCH2   0   0.216  22.0089  29.6508  30.9999
 WU7  H23  H  HCH2   0   0.208  22.7840  29.8632  29.4476
 WU7  H24  H  HCH2   0   0.216  28.7444  27.8483  37.6999
 WU7  H25  H  HCH2   0   0.224  29.0845  28.1430  36.0159
 WU7  H26  H  HCH2   0   0.214  22.7653  31.9283  31.7041
 WU7  H27  H  HCH2   0   0.221  21.6825  31.9204  30.3315
 WU7  H28  H  HCH2   0   0.220  28.3402  30.9989  35.6649
 WU7  H29  H  HCH2   0   0.228  26.6273  31.1256  35.9526
 WU7  H30  H  HCH2   0   0.213  31.3154  27.9649  37.9939
 WU7  H31  H  HCH2   0   0.216  32.0972  29.5215  37.8384
 WU7  H32  H  HCH1   0   0.279  28.6585  27.5679  30.7618
 WU7  H33  H  HCH3   0   0.286  34.4740  22.1718  31.7249
 WU7  H34  H  HCH3   0   0.285  33.6492  20.7939  32.4869
 WU7  H35  H  HCH3   0   0.295  32.6916  22.0732  31.7243
 WU7  H36  H  HCH3   0   0.294  35.6403  22.3518  33.9122
 WU7  H37  H  HCH3   0   0.298  34.6743  22.5883  35.3872
 WU7  H38  H  HCH3   0   0.296  34.6295  21.0276  34.5397
 WU7  H39  H  HCH2   0   0.254  32.8385  25.8906  32.9191
 WU7  H40  H  HCH2   0   0.236  31.6580  24.6340  33.2025
 WU7  H41  H  HCH2   0   0.226  29.3191  34.3940  31.8298
 WU7  H42  H  HCH2   0   0.214  27.7135  33.7471  32.0155
 WU7  H43  H  HCH2   0   0.212  31.7899  29.4007  35.3462
 WU7  H44  H  HCH2   0   0.218  31.1955  27.7549  35.5177
 WU7  H45  H  HCH2   0   0.218  28.4726  36.2918  30.5052
 WU7  H46  H  HCH2   0   0.218  27.6904  36.1976  32.0663
 WU7  H47  H  HCH2   0   0.211  31.6244  27.0633  30.2837
 WU7  H48  H  HCH2   0   0.225  30.3066  26.7177  29.1607
 WU7  H49  H  HCH2   0   0.251  28.3477  31.4374  28.3248
 WU7  H50  H  HCH2   0   0.255  30.0601  31.3398  28.7288
 WU7  H51  H  HCH2   0   0.216  37.2502  24.9736  37.5147
 WU7  H52  H  HCH2   0   0.210  36.7189  24.0760  36.1121
 WU7  H53  H  H      0   0.243  27.9718  27.8325  34.1327
 WU7  H54  H  HCH2   0   0.210  25.0156  29.9646  30.5574
 WU7  H55  H  HCH2   0   0.205  24.2475  29.8924  32.1300
 WU7  H56  H  HCH2   0   0.226  25.2387  35.2198  32.1457
 WU7  H57  H  HCH2   0   0.235  25.6851  33.8276  31.1852
 WU7  H58  H  HCH2   0   0.203  23.2874  27.6498  31.5462
 WU7  H59  H  HCH2   0   0.205  24.0799  27.7180  29.9884
 WU7  H60  H  HCH2   0   0.225  23.6843  32.1223  28.8035
 WU7  H61  H  HCH2   0   0.234  24.7112  32.3044  30.2094
 WU7  H62  H  HCH2   0   0.214  26.3059  27.7974  31.1195
 WU7  H63  H  HCH2   0   0.212  25.5214  27.7557  32.6817
 WU7  H64  H  HCH3   0   0.225  37.6997  22.5384  37.8229
 WU7  H65  H  HCH3   0   0.216  36.5131  23.0798  39.0068
 WU7  H66  H  HCH3   0   0.216  35.9925  22.1757  37.5891
 WU7  H67  H  H      0   0.224  23.5913  35.9292  30.3533
 WU7  H68  H  H      0   0.225  22.3968  34.1737  29.3918
 WU7  H69  H  HCH2   0   0.207  24.5291  25.5298  32.1294
 WU7  H70  H  HCH2   0   0.207  25.3107  25.5650  30.5663
 WU7  H71  H  HCH2   0   0.218  33.5840  27.8354  34.8797
 WU7  H72  H  HCH2   0   0.208  33.9680  28.7381  36.3291
 WU7  H73  H  HCH3   0   0.224  26.6182  24.1921  32.2059
 WU7  H74  H  HCH3   0   0.222  27.5623  25.5754  31.6696
 WU7  H75  H  HCH3   0   0.215  26.7932  25.5991  33.2517
 WU7  H76  H  HCH2   0   0.207  32.7971  25.9169  36.2866
 WU7  H77  H  HCH2   0   0.217  33.2423  26.7957  37.7322
 WU7  H78  H  HCH2   0   0.216  35.6181  26.8855  36.9532
 WU7  H79  H  HCH2   0   0.206  35.1794  25.9922  35.5171
 WU7  H80  H  HNH1   0   0.396  30.6641  29.6743  30.3275
 WU7  H81  H  HOH1   0   0.466  31.5070  28.7311  33.3725

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
 WU7  C38  C34  single  1.498  0.020  1.498
 WU7  C38  C37  double  1.333  0.020  1.333
 WU7  C34  C32  single  1.531  0.020  1.531
 WU7  C32  C29  single  1.525  0.020  1.525
 WU7  C37  C31  single  1.496  0.020  1.496
 WU7  C29  C30  single  1.525  0.020  1.525
 WU7  C25  C31  single  1.530  0.020  1.530
 WU7  C25  C21  single  1.529  0.020  1.529
 WU7  C30  C33  single  1.525  0.020  1.525
 WU7  C21  C19  single  1.527  0.020  1.527
 WU7  C18  C19  single  1.526  0.020  1.526
 WU7  C18  C20  single  1.521  0.020  1.521
 WU7  O5   P    deloc   1.498  0.020  1.498
 WU7  O4   P    deloc   1.492  0.020  1.492
 WU7  C33  C35  single  1.522  0.020  1.522
 WU7  O3   C28  double  1.223  0.020  1.223
 WU7  C23  C20  single  1.535  0.020  1.535
 WU7  C23  C28  single  1.511  0.020  1.511
 WU7  C28  N1   single  1.350  0.020  1.350
 WU7  P    O1   single  1.640  0.020  1.640
 WU7  P    O    single  1.652  0.020  1.652
 WU7  C35  C39  single  1.523  0.020  1.523
 WU7  C22  O1   single  1.413  0.020  1.413
 WU7  C22  C10  single  1.524  0.020  1.524
 WU7  N1   C10  single  1.446  0.020  1.446
 WU7  C11  N    single  1.490  0.020  1.490
 WU7  O    C16  single  1.408  0.020  1.408
 WU7  C10  C17  single  1.533  0.020  1.533
 WU7  C39  C40  single  1.522  0.020  1.522
 WU7  C16  C7   single  1.513  0.020  1.513
 WU7  N    C12  single  1.492  0.020  1.492
 WU7  N    C7   single  1.509  0.020  1.509
 WU7  N    C13  single  1.492  0.020  1.492
 WU7  C17  O2   single  1.416  0.020  1.416
 WU7  C17  C27  single  1.500  0.020  1.500
 WU7  C26  C27  double  1.329  0.020  1.329
 WU7  C26  C15  single  1.498  0.020  1.498
 WU7  C15  C9   single  1.533  0.020  1.533
 WU7  C9   C5   single  1.531  0.020  1.531
 WU7  C24  C36  single  1.522  0.020  1.522
 WU7  C24  C14  single  1.523  0.020  1.523
 WU7  C8   C14  single  1.522  0.020  1.522
 WU7  C8   C6   single  1.523  0.020  1.523
 WU7  C5   C3   single  1.530  0.020  1.530
 WU7  C4   C2   single  1.526  0.020  1.526
 WU7  C4   C6   single  1.523  0.020  1.523
 WU7  C2   C    single  1.527  0.020  1.527
 WU7  C3   C1   single  1.526  0.020  1.526
 WU7  C    C1   single  1.526  0.020  1.526
 WU7  C5   H1   single  0.970  0.020  1.090
 WU7  C5   H2   single  0.970  0.020  1.090
 WU7  C7   H3   single  0.970  0.020  1.090
 WU7  C7   H4   single  0.970  0.020  1.090
 WU7  C15  H5   single  0.970  0.020  1.090
 WU7  C15  H6   single  0.970  0.020  1.090
 WU7  C17  H7   single  0.970  0.020  1.090
 WU7  C20  H8   single  0.970  0.020  1.090
 WU7  C20  H9   single  0.970  0.020  1.090
 WU7  C1   H10  single  0.970  0.020  1.090
 WU7  C1   H11  single  0.970  0.020  1.090
 WU7  C11  H12  single  0.970  0.020  1.090
 WU7  C11  H13  single  0.970  0.020  1.090
 WU7  C11  H14  single  0.970  0.020  1.090
 WU7  C14  H15  single  0.970  0.020  1.090
 WU7  C14  H16  single  0.970  0.020  1.090
 WU7  C18  H17  single  0.970  0.020  1.090
 WU7  C18  H18  single  0.970  0.020  1.090
 WU7  C25  H19  single  0.970  0.020  1.090
 WU7  C25  H20  single  0.970  0.020  1.090
 WU7  C27  H21  single  0.930  0.020  1.080
 WU7  C29  H22  single  0.970  0.020  1.090
 WU7  C29  H23  single  0.970  0.020  1.090
 WU7  C3   H24  single  0.970  0.020  1.090
 WU7  C3   H25  single  0.970  0.020  1.090
 WU7  C32  H26  single  0.970  0.020  1.090
 WU7  C32  H27  single  0.970  0.020  1.090
 WU7  C9   H28  single  0.970  0.020  1.090
 WU7  C9   H29  single  0.970  0.020  1.090
 WU7  C    H30  single  0.970  0.020  1.090
 WU7  C    H31  single  0.970  0.020  1.090
 WU7  C10  H32  single  0.970  0.020  1.090
 WU7  C12  H33  single  0.970  0.020  1.090
 WU7  C12  H34  single  0.970  0.020  1.090
 WU7  C12  H35  single  0.970  0.020  1.090
 WU7  C13  H36  single  0.970  0.020  1.090
 WU7  C13  H37  single  0.970  0.020  1.090
 WU7  C13  H38  single  0.970  0.020  1.090
 WU7  C16  H39  single  0.970  0.020  1.090
 WU7  C16  H40  single  0.970  0.020  1.090
 WU7  C19  H41  single  0.970  0.020  1.090
 WU7  C19  H42  single  0.970  0.020  1.090
 WU7  C2   H43  single  0.970  0.020  1.090
 WU7  C2   H44  single  0.970  0.020  1.090
 WU7  C21  H45  single  0.970  0.020  1.090
 WU7  C21  H46  single  0.970  0.020  1.090
 WU7  C22  H47  single  0.970  0.020  1.090
 WU7  C22  H48  single  0.970  0.020  1.090
 WU7  C23  H49  single  0.970  0.020  1.090
 WU7  C23  H50  single  0.970  0.020  1.090
 WU7  C24  H51  single  0.970  0.020  1.090
 WU7  C24  H52  single  0.970  0.020  1.090
 WU7  C26  H53  single  0.930  0.020  1.080
 WU7  C30  H54  single  0.970  0.020  1.090
 WU7  C30  H55  single  0.970  0.020  1.090
 WU7  C31  H56  single  0.970  0.020  1.090
 WU7  C31  H57  single  0.970  0.020  1.090
 WU7  C33  H58  single  0.970  0.020  1.090
 WU7  C33  H59  single  0.970  0.020  1.090
 WU7  C34  H60  single  0.970  0.020  1.090
 WU7  C34  H61  single  0.970  0.020  1.090
 WU7  C35  H62  single  0.970  0.020  1.090
 WU7  C35  H63  single  0.970  0.020  1.090
 WU7  C36  H64  single  0.970  0.020  1.090
 WU7  C36  H65  single  0.970  0.020  1.090
 WU7  C36  H66  single  0.970  0.020  1.090
 WU7  C37  H67  single  0.930  0.020  1.080
 WU7  C38  H68  single  0.930  0.020  1.080
 WU7  C39  H69  single  0.970  0.020  1.090
 WU7  C39  H70  single  0.970  0.020  1.090
 WU7  C4   H71  single  0.970  0.020  1.090
 WU7  C4   H72  single  0.970  0.020  1.090
 WU7  C40  H73  single  0.970  0.020  1.090
 WU7  C40  H74  single  0.970  0.020  1.090
 WU7  C40  H75  single  0.970  0.020  1.090
 WU7  C6   H76  single  0.970  0.020  1.090
 WU7  C6   H77  single  0.970  0.020  1.090
 WU7  C8   H78  single  0.970  0.020  1.090
 WU7  C8   H79  single  0.970  0.020  1.090
 WU7  N1   H80  single  0.860  0.020  1.020
 WU7  O2   H81  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
 WU7  H2   C5   H1   105.70  3.000
 WU7  H2   C5   C9   108.87  3.000
 WU7  H1   C5   C9   108.62  3.000
 WU7  H2   C5   C3   109.42  3.000
 WU7  H1   C5   C3   108.11  3.000
 WU7  C9   C5   C3   115.65  3.000
 WU7  H4   C7   H3   107.87  3.000
 WU7  H4   C7   C16  107.73  3.000
 WU7  H3   C7   C16  110.77  3.000
 WU7  H4   C7   N    105.55  3.000
 WU7  H3   C7   N    106.60  3.000
 WU7  C16  C7   N    117.84  3.000
 WU7  H6   C15  H5   106.45  3.000
 WU7  H6   C15  C26  108.65  3.000
 WU7  H5   C15  C26  109.15  3.000
 WU7  H6   C15  C9   108.47  3.000
 WU7  H5   C15  C9   108.22  3.000
 WU7  C26  C15  C9   115.52  3.000
 WU7  H7   C17  O2   110.98  3.000
 WU7  H7   C17  C10  107.60  3.000
 WU7  O2   C17  C10  106.92  3.000
 WU7  H7   C17  C27  108.52  3.000
 WU7  O2   C17  C27  112.01  3.000
 WU7  C10  C17  C27  110.73  3.000
 WU7  H9   C20  H8   106.27  3.000
 WU7  H9   C20  C23  109.39  3.000
 WU7  H8   C20  C23  109.51  3.000
 WU7  H9   C20  C18  108.09  3.000
 WU7  H8   C20  C18  110.04  3.000
 WU7  C23  C20  C18  113.28  3.000
 WU7  O3   C28  N1   123.00  3.000
 WU7  N1   C28  C23  114.93  3.000
 WU7  O3   C28  C23  121.96  3.000
 WU7  H11  C1   H10  105.86  3.000
 WU7  H11  C1   C    109.37  3.000
 WU7  H10  C1   C    108.49  3.000
 WU7  H11  C1   C3   108.65  3.000
 WU7  H10  C1   C3   110.22  3.000
 WU7  C    C1   C3   113.94  3.000
 WU7  H14  C11  H13  109.35  3.000
 WU7  H14  C11  H12  109.78  3.000
 WU7  H13  C11  H12  110.57  3.000
 WU7  H14  C11  N    108.57  3.000
 WU7  H13  C11  N    109.53  3.000
 WU7  H12  C11  N    109.01  3.000
 WU7  H16  C14  H15  105.64  3.000
 WU7  H16  C14  C8   109.37  3.000
 WU7  H15  C14  C8   109.21  3.000
 WU7  H16  C14  C24  109.43  3.000
 WU7  H15  C14  C24  109.35  3.000
 WU7  C8   C14  C24  113.54  3.000
 WU7  H18  C18  H17  106.17  3.000
 WU7  H18  C18  C19  109.81  3.000
 WU7  H17  C18  C19  110.48  3.000
 WU7  H18  C18  C20  110.46  3.000
 WU7  H17  C18  C20  108.06  3.000
 WU7  C19  C18  C20  111.70  3.000
 WU7  H20  C25  H19  105.68  3.000
 WU7  H20  C25  C31  109.13  3.000
 WU7  H19  C25  C31  108.92  3.000
 WU7  H20  C25  C21  108.76  3.000
 WU7  H19  C25  C21  110.15  3.000
 WU7  C31  C25  C21  113.87  3.000
 WU7  H21  C27  C26  119.23  3.000
 WU7  H21  C27  C17  116.99  3.000
 WU7  C26  C27  C17  123.76  3.000
 WU7  H23  C29  H22  105.87  3.000
 WU7  H23  C29  C30  109.31  3.000
 WU7  H22  C29  C30  108.38  3.000
 WU7  H23  C29  C32  109.30  3.000
 WU7  H22  C29  C32  108.38  3.000
 WU7  C30  C29  C32  115.19  3.000
 WU7  H25  C3   H24  105.79  3.000
 WU7  H25  C3   C1   109.96  3.000
 WU7  H24  C3   C1   108.46  3.000
 WU7  H25  C3   C5   109.90  3.000
 WU7  H24  C3   C5   108.73  3.000
 WU7  C1   C3   C5   113.68  3.000
 WU7  H27  C32  H26  105.99  3.000
 WU7  H27  C32  C34  108.55  3.000
 WU7  H26  C32  C34  109.05  3.000
 WU7  H27  C32  C29  108.59  3.000
 WU7  H26  C32  C29  109.71  3.000
 WU7  C34  C32  C29  114.58  3.000
 WU7  H29  C9   H28  105.63  3.000
 WU7  H29  C9   C15  106.91  3.000
 WU7  H28  C9   C15  108.94  3.000
 WU7  H29  C9   C5   108.75  3.000
 WU7  H28  C9   C5   110.27  3.000
 WU7  C15  C9   C5   115.80  3.000
 WU7  C13  N    C12  108.30  3.000
 WU7  C13  N    C11  108.85  3.000
 WU7  C12  N    C11  109.30  3.000
 WU7  C13  N    C7   107.07  3.000
 WU7  C12  N    C7   112.32  3.000
 WU7  C11  N    C7   110.89  3.000
 WU7  H31  C    H30  106.04  3.000
 WU7  H31  C    C2   108.51  3.000
 WU7  H30  C    C2   110.16  3.000
 WU7  H31  C    C1   109.01  3.000
 WU7  H30  C    C1   109.37  3.000
 WU7  C2   C    C1   113.47  3.000
 WU7  P    O    C16  119.97  3.000
 WU7  H32  C10  N1   107.28  3.000
 WU7  H32  C10  C22  107.76  3.000
 WU7  N1   C10  C22  110.36  3.000
 WU7  H32  C10  C17  107.14  3.000
 WU7  N1   C10  C17  110.37  3.000
 WU7  C22  C10  C17  113.64  3.000
 WU7  H35  C12  H34  109.34  3.000
 WU7  H35  C12  H33  110.75  3.000
 WU7  H34  C12  H33  109.72  3.000
 WU7  H35  C12  N    109.76  3.000
 WU7  H34  C12  N    108.13  3.000
 WU7  H33  C12  N    109.10  3.000
 WU7  H38  C13  H37  109.65  3.000
 WU7  H38  C13  H36  109.94  3.000
 WU7  H37  C13  H36  109.86  3.000
 WU7  H38  C13  N    108.98  3.000
 WU7  H37  C13  N    109.22  3.000
 WU7  H36  C13  N    109.17  3.000
 WU7  H40  C16  H39  105.98  3.000
 WU7  H40  C16  O    112.91  3.000
 WU7  H39  C16  O    109.29  3.000
 WU7  H40  C16  C7   110.65  3.000
 WU7  H39  C16  C7   104.99  3.000
 WU7  O    C16  C7   112.49  3.000
 WU7  H42  C19  H41  105.40  3.000
 WU7  H42  C19  C21  109.36  3.000
 WU7  H41  C19  C21  109.05  3.000
 WU7  H42  C19  C18  109.03  3.000
 WU7  H41  C19  C18  108.98  3.000
 WU7  C21  C19  C18  114.61  3.000
 WU7  H44  C2   H43  106.63  3.000
 WU7  H44  C2   C4   108.83  3.000
 WU7  H43  C2   C4   108.88  3.000
 WU7  H44  C2   C    109.97  3.000
 WU7  H43  C2   C    107.85  3.000
 WU7  C4   C2   C    114.39  3.000
 WU7  H46  C21  H45  106.06  3.000
 WU7  H46  C21  C19  108.54  3.000
 WU7  H45  C21  C19  109.51  3.000
 WU7  H46  C21  C25  108.98  3.000
 WU7  H45  C21  C25  108.74  3.000
 WU7  C19  C21  C25  114.67  3.000
 WU7  H48  C22  H47  107.49  3.000
 WU7  H48  C22  O1   110.88  3.000
 WU7  H47  C22  O1   111.84  3.000
 WU7  H48  C22  C10  108.43  3.000
 WU7  H47  C22  C10  110.41  3.000
 WU7  O1   C22  C10  107.74  3.000
 WU7  H50  C23  H49  107.60  3.000
 WU7  H50  C23  C28  111.49  3.000
 WU7  H49  C23  C28  108.17  3.000
 WU7  H50  C23  C20  109.91  3.000
 WU7  H49  C23  C20  110.11  3.000
 WU7  C28  C23  C20  109.53  3.000
 WU7  H52  C24  H51  105.98  3.000
 WU7  H52  C24  C36  109.64  3.000
 WU7  H51  C24  C36  109.71  3.000
 WU7  H52  C24  C14  109.21  3.000
 WU7  H51  C24  C14  109.26  3.000
 WU7  C36  C24  C14  112.81  3.000
 WU7  H53  C26  C27  118.65  3.000
 WU7  H53  C26  C15  116.81  3.000
 WU7  C27  C26  C15  124.52  3.000
 WU7  H55  C30  H54  106.11  3.000
 WU7  H55  C30  C33  109.38  3.000
 WU7  H54  C30  C33  109.38  3.000
 WU7  H55  C30  C29  109.27  3.000
 WU7  H54  C30  C29  110.49  3.000
 WU7  C33  C30  C29  112.03  3.000
 WU7  H57  C31  H56  106.21  3.000
 WU7  H57  C31  C37  110.40  3.000
 WU7  H56  C31  C37  109.40  3.000
 WU7  H57  C31  C25  110.04  3.000
 WU7  H56  C31  C25  108.71  3.000
 WU7  C37  C31  C25  111.90  3.000
 WU7  H59  C33  H58  105.90  3.000
 WU7  H59  C33  C35  109.30  3.000
 WU7  H58  C33  C35  109.13  3.000
 WU7  H59  C33  C30  109.24  3.000
 WU7  H58  C33  C30  109.01  3.000
 WU7  C35  C33  C30  113.95  3.000
 WU7  H61  C34  H60  106.30  3.000
 WU7  H61  C34  C38  111.38  3.000
 WU7  H60  C34  C38  108.96  3.000
 WU7  H61  C34  C32  110.29  3.000
 WU7  H60  C34  C32  108.50  3.000
 WU7  C38  C34  C32  111.24  3.000
 WU7  H63  C35  H62  105.94  3.000
 WU7  H63  C35  C39  109.19  3.000
 WU7  H62  C35  C39  109.46  3.000
 WU7  H63  C35  C33  109.43  3.000
 WU7  H62  C35  C33  109.42  3.000
 WU7  C39  C35  C33  113.15  3.000
 WU7  H66  C36  H65  107.44  3.000
 WU7  H66  C36  H64  107.57  3.000
 WU7  H65  C36  H64  107.67  3.000
 WU7  H66  C36  C24  111.14  3.000
 WU7  H65  C36  C24  111.15  3.000
 WU7  H64  C36  C24  111.66  3.000
 WU7  H67  C37  C38  117.40  3.000
 WU7  H67  C37  C31  115.13  3.000
 WU7  C38  C37  C31  127.46  3.000
 WU7  H68  C38  C37  117.22  3.000
 WU7  H68  C38  C34  114.55  3.000
 WU7  C37  C38  C34  128.20  3.000
 WU7  H70  C39  H69  105.97  3.000
 WU7  H70  C39  C40  109.53  3.000
 WU7  H69  C39  C40  109.50  3.000
 WU7  H70  C39  C35  109.30  3.000
 WU7  H69  C39  C35  109.19  3.000
 WU7  C40  C39  C35  113.10  3.000
 WU7  H72  C4   H71  106.05  3.000
 WU7  H72  C4   C6   109.43  3.000
 WU7  H71  C4   C6   108.82  3.000
 WU7  H72  C4   C2   109.36  3.000
 WU7  H71  C4   C2   108.86  3.000
 WU7  C6   C4   C2   114.00  3.000
 WU7  H75  C40  H74  107.38  3.000
 WU7  H75  C40  H73  107.62  3.000
 WU7  H74  C40  H73  107.41  3.000
 WU7  H75  C40  C39  111.15  3.000
 WU7  H74  C40  C39  111.47  3.000
 WU7  H73  C40  C39  111.60  3.000
 WU7  H77  C6   H76  105.96  3.000
 WU7  H77  C6   C8   108.83  3.000
 WU7  H76  C6   C8   109.32  3.000
 WU7  H77  C6   C4   110.12  3.000
 WU7  H76  C6   C4   109.19  3.000
 WU7  C8   C6   C4   113.16  3.000
 WU7  H79  C8   H78  105.75  3.000
 WU7  H79  C8   C6   109.50  3.000
 WU7  H78  C8   C6   109.47  3.000
 WU7  H79  C8   C14  109.60  3.000
 WU7  H78  C8   C14  109.46  3.000
 WU7  C6   C8   C14  112.82  3.000
 WU7  H80  N1   C10  117.00  3.000
 WU7  H80  N1   C28  118.01  3.000
 WU7  C10  N1   C28  123.41  3.000
 WU7  P    O1   C22  120.40  3.000
 WU7  H81  O2   C17  108.50  3.000
 WU7  O5   P    O4   122.92  3.000
 WU7  O4   P    O1   110.93  3.000
 WU7  O5   P    O1   105.07  3.000
 WU7  O1   P    O    101.25  3.000
 WU7  O4   P    O    105.13  3.000
 WU7  O5   P    O    109.50  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
 WU7  CONST_01  O3   C28  N1   C10     0.00   0.0  0
 WU7  CONST_03  H80  N1   C28  C23     0.00   0.0  0
 WU7  Var_01    C17  C27  C26  C15  -176.92   0.0  2
 WU7  Var_02    C34  C38  C37  C31     2.90   0.0  2
 WU7  Var_03    C26  C15  C9   C5    -58.61  30.0  2
 WU7  Var_04    C    C1   C3   C5   -174.48  30.0  3
 WU7  Var_05    C3   C5   C9   C15    82.31  30.0  3
 WU7  Var_06    C21  C19  C18  C20  -166.67  30.0  3
 WU7  Var_07    O3   C28  C23  C20    99.68  30.0  3
 WU7  Var_08    C18  C20  C23  C28  -160.75  30.0  3
 WU7  Var_09    C9   C5   C3   C1     66.02  30.0  2
 WU7  Var_10    C4   C2   C    C1    172.41  30.0  1
 WU7  Var_11    C16  C7   N    C11   -55.69  30.0  3
 WU7  Var_12    C4   C6   C8   C14   179.83  30.0  3
 WU7  Var_13    C25  C21  C19  C18    58.38  30.0  2
 WU7  Var_14    C38  C37  C31  C25   118.54  30.0  1
 WU7  Var_15    C9   C15  C26  C27  -100.39  30.0  3
 WU7  Var_16    C38  C34  C32  C29   171.32  30.0  2
 WU7  Var_17    C35  C33  C30  C29  -178.14  30.0  3
 WU7  Var_18    C2   C    C1   C3     68.69  30.0  1
 WU7  Var_19    C37  C38  C34  C32   113.90  30.0  2
 WU7  Var_20    C33  C30  C29  C32   174.37  30.0  3
 WU7  Var_21    O    C16  C7   N     -73.68  30.0  1
 WU7  Var_22    C6   C4   C2   C      63.42  30.0  2
 WU7  Var_23    O5   P    O    C16   -49.47  30.0  1
 WU7  Var_24    C31  C25  C21  C19    54.72  30.0  1
 WU7  Var_25    C23  C20  C18  C19  -177.88  30.0  3
 WU7  Var_26    C8   C6   C4   C2    177.67  30.0  3
 WU7  Var_27    C37  C31  C25  C21   178.87  30.0  3
 WU7  Var_28    C6   C8   C14  C24   176.95  30.0  2
 WU7  Var_29    C34  C32  C29  C30    66.57  30.0  1
 WU7  Var_30    C39  C35  C33  C30   178.74  30.0  3
 WU7  Var_31    C40  C39  C35  C33   180.00  30.0  3
 WU7  Var_32    C8   C14  C24  C36   179.83  30.0  3
 WU7  Var_33    H12  C11  N    C7    -52.97  30.0  3
 WU7  Var_34    H33  C12  N    C7     50.80  30.0  3
 WU7  Var_35    H36  C13  N    C7    -58.93  30.0  3
 WU7  Var_36    H64  C36  C24  C14  -179.59  30.0  3
 WU7  Var_37    H73  C40  C39  C35   177.98  30.0  3
 WU7  Var_38    H47  C22  O1   P     -51.33  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WU7  chir_01  C17  C10  O2   C27  negativ
 WU7  chir_02  C10  N1   C17  C22  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
 WU7  plan-1  C28  0.020
 WU7  plan-1  C10  0.020
 WU7  plan-1  C23  0.020
 WU7  plan-1  N1   0.020
 WU7  plan-1  O3   0.020
 WU7  plan-1  H80  0.020
 WU7  plan-2  C31  0.020
 WU7  plan-2  C34  0.020
 WU7  plan-2  C37  0.020
 WU7  plan-2  C38  0.020
 WU7  plan-2  H67  0.020
 WU7  plan-2  H68  0.020
 WU7  plan-3  C15  0.020
 WU7  plan-3  C17  0.020
 WU7  plan-3  C27  0.020
 WU7  plan-3  C26  0.020
 WU7  plan-3  H21  0.020
 WU7  plan-3  H53  0.020

