# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 12 02:45:42 2022
#   Inital geometry file: a 312 line input string
#   Ligand name: (2R)-3-{[(11Z)-icos-11-enoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=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
 U3D  U3D  '(2R)-3-{[(11Z)-icos-11-enoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate'  ligand  144  56  .  2022-05-27  2022-05-27
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U3D
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
 U3D  C11  C  CH2    0  -0.509  158.3288  119.9803  168.3722
 U3D  C12  C  CH2    0  -0.420  157.7313  118.5701  168.3427
 U3D  C13  C  CH2    0  -0.417  156.5103  118.4453  167.4413
 U3D  C14  C  CH2    0  -0.436  156.0544  117.0026  167.2615
 U3D  C15  C  CH2    0  -0.435  154.6385  116.8669  166.7083
 U3D  C16  C  CH2    0  -0.434  154.4002  117.4754  165.3298
 U3D  C17  C  CH2    0  -0.434  155.1815  116.8055  164.2058
 U3D  C18  C  CH2    0  -0.429  154.6947  117.2416  162.8309
 U3D  C19  C  CH2    0  -0.585  155.4776  116.5871  161.7008
 U3D  C20  C  C      0   0.611  154.8813  116.8491  160.3434
 U3D  C23  C  CH2    0  -0.226  155.3917  117.1157  158.0471
 U3D  C24  C  CH1    0  -0.065  156.6430  117.3754  157.2279
 U3D  C25  C  CH2    0  -0.151  157.4967  116.1394  157.0336
 U3D  C31  C  CH2    0  -0.207  160.8904  117.0253  158.1029
 U3D  C32  C  CH2    0  -0.348  161.7053  116.0339  158.9289
 U3D  C34  C  CH3    0  -0.553  162.5292  115.2277  161.0544
 U3D  C35  C  CH3    0  -0.566  162.0498  117.5889  160.8141
 U3D  C36  C  CH3    0  -0.571  160.2298  115.9656  160.9021
 U3D  C40  C  CH2    0  -0.572  157.9261  120.4868  158.7699
 U3D  C41  C  CH2    0  -0.453  158.3148  119.8088  160.0814
 U3D  C42  C  CH2    0  -0.430  158.7757  120.8255  161.1202
 U3D  C43  C  CH2    0  -0.432  159.3914  120.2026  162.3710
 U3D  C44  C  CH2    0  -0.461  158.5552  119.0954  163.0072
 U3D  C45  C  CH2    0  -0.445  158.9863  118.7416  164.4253
 U3D  C46  C  CH2    0  -0.506  160.4411  118.2771  164.5410
 U3D  C47  C  C1     0  -0.194  160.7480  117.7721  165.9150
 U3D  C48  C  C1     0  -0.232  161.0433  116.5155  166.2465
 U3D  C01  C  CH3    0  -0.662  152.9459  120.4851  158.8326
 U3D  C02  C  CH2    0  -0.430  154.1472  120.7734  159.7208
 U3D  C03  C  CH2    0  -0.399  153.7811  121.0152  161.1783
 U3D  C04  C  CH2    0  -0.434  155.0015  121.2992  162.0426
 U3D  C05  C  CH2    0  -0.414  154.6832  121.5072  163.5167
 U3D  C06  C  CH2    0  -0.430  155.9178  121.8487  164.3412
 U3D  C07  C  CH2    0  -0.420  155.6698  121.8583  165.8435
 U3D  C08  C  CH2    0  -0.495  156.9375  122.1903  166.6357
 U3D  C10  C  C1     0  -0.209  157.3604  121.0227  168.8417
 U3D  C49  C  CH2    0  -0.515  161.1582  115.3600  165.2899
 U3D  C50  C  CH2    0  -0.416  159.8067  114.7982  164.8393
 U3D  C51  C  CH2    0  -0.417  158.9434  114.2568  165.9716
 U3D  C52  C  CH2    0  -0.430  157.6151  113.7059  165.4640
 U3D  C53  C  CH2    0  -0.432  156.6424  113.2758  166.5564
 U3D  C54  C  CH2    0  -0.406  157.1169  112.1098  167.4162
 U3D  C55  C  CH2    0  -0.414  156.0728  111.6690  168.4348
 U3D  C56  C  CH3    0  -0.659  156.5398  110.5109  169.3058
 U3D  N33  N  NT     1  -0.380  161.6172  116.2206  160.4174
 U3D  O21  O  O      0  -0.444  153.7112  117.0456  160.1309
 U3D  O22  O  O2     0  -0.457  155.7994  116.8167  159.3811
 U3D  O26  O  O2     0  -0.625  158.5424  116.4668  156.1457
 U3D  O28  O  OP    -1  -0.760  160.3411  115.5199  154.6398
 U3D  O29  O  O      0  -0.785  159.8082  114.3877  156.9472
 U3D  O30  O  O2     0  -0.605  161.0000  116.6735  156.7443
 U3D  O37  O  O2     0  -0.455  157.4489  118.3456  157.9019
 U3D  O39  O  O      0  -0.450  156.3586  120.0725  156.9978
 U3D  P27  P  P      0   1.363  159.9387  115.5962  156.0717
 U3D  H1   H  HCH2   0   0.233  159.1981  119.9768  169.0375
 U3D  H2   H  HCH2   0   0.232  158.7090  120.2205  167.3771
 U3D  H3   H  HCH2   0   0.212  157.4649  118.2584  169.3580
 U3D  H4   H  HCH2   0   0.219  158.5068  117.8752  168.0039
 U3D  H5   H  HCH2   0   0.217  156.7348  118.8910  166.4668
 U3D  H6   H  HCH2   0   0.212  155.6886  119.0375  167.8564
 U3D  H7   H  HCH2   0   0.213  156.0884  116.4913  168.2296
 U3D  H8   H  HCH2   0   0.224  156.7683  116.4709  166.6234
 U3D  H9   H  HCH2   0   0.216  153.9461  117.3275  167.4203
 U3D  H10  H  HCH2   0   0.216  154.3694  115.8060  166.6717
 U3D  H11  H  HCH2   0   0.227  154.6226  118.5478  165.3401
 U3D  H12  H  HCH2   0   0.216  153.3314  117.3980  165.1050
 U3D  H13  H  HCH2   0   0.215  155.0777  115.7178  164.2924
 U3D  H14  H  HCH2   0   0.226  156.2511  117.0172  164.3060
 U3D  H15  H  HCH2   0   0.239  154.7672  118.3308  162.7425
 U3D  H16  H  HCH2   0   0.226  153.6351  116.9942  162.7371
 U3D  H17  H  HCH2   0   0.278  155.4908  115.4995  161.8406
 U3D  H18  H  HCH2   0   0.268  156.5222  116.9050  161.7176
 U3D  H19  H  HCH2   0   0.269  154.7446  117.9945  158.0316
 U3D  H20  H  HCH2   0   0.262  154.8306  116.2822  157.6158
 U3D  H21  H  HCH1   0   0.269  156.3249  117.7456  156.2493
 U3D  H22  H  HCH2   0   0.230  156.8600  115.3542  156.6108
 U3D  H23  H  HCH2   0   0.223  157.8666  115.7741  157.9952
 U3D  H24  H  HCH2   0   0.238  159.8507  117.0637  158.4381
 U3D  H25  H  HCH2   0   0.251  161.2906  118.0356  158.2052
 U3D  H26  H  HCH2   0   0.300  162.7610  116.1117  158.6661
 U3D  H27  H  HCH2   0   0.306  161.3661  115.0202  158.7225
 U3D  H28  H  HCH3   0   0.296  163.5473  115.4127  160.7222
 U3D  H29  H  HCH3   0   0.301  162.4687  115.3349  162.1346
 U3D  H30  H  HCH3   0   0.296  162.2207  114.2264  160.7652
 U3D  H31  H  HCH3   0   0.301  163.0469  117.7725  160.4217
 U3D  H32  H  HCH3   0   0.299  161.3549  118.3252  160.4229
 U3D  H33  H  HCH3   0   0.300  162.0611  117.6537  161.8990
 U3D  H34  H  HCH3   0   0.301  159.9162  114.9779  160.5730
 U3D  H35  H  HCH3   0   0.306  160.2255  116.0102  161.9882
 U3D  H36  H  HCH3   0   0.297  159.5507  116.7188  160.5152
 U3D  H37  H  HCH2   0   0.279  158.8252  120.8472  158.2580
 U3D  H38  H  HCH2   0   0.265  157.3191  121.3738  158.9646
 U3D  H39  H  HCH2   0   0.234  157.4640  119.2493  160.4794
 U3D  H40  H  HCH2   0   0.242  159.1071  119.0774  159.9014
 U3D  H41  H  HCH2   0   0.222  159.5057  121.5044  160.6685
 U3D  H42  H  HCH2   0   0.223  157.9214  121.4471  161.4062
 U3D  H43  H  HCH2   0   0.222  160.3830  119.8112  162.1259
 U3D  H44  H  HCH2   0   0.219  159.5561  120.9949  163.1089
 U3D  H45  H  HCH2   0   0.233  157.5012  119.3923  163.0265
 U3D  H46  H  HCH2   0   0.230  158.5948  118.1944  162.3863
 U3D  H47  H  HCH2   0   0.227  158.8355  119.6080  165.0785
 U3D  H48  H  HCH2   0   0.234  158.3330  117.9528  164.8118
 U3D  H49  H  HCH2   0   0.233  160.6356  117.5055  163.7925
 U3D  H50  H  HCH2   0   0.236  161.1085  119.1116  164.3037
 U3D  H51  H  H      0   0.234  160.6851  118.5106  166.7106
 U3D  H52  H  H      0   0.231  161.2020  116.2957  167.2977
 U3D  H53  H  HCH3   0   0.223  153.2482  120.3212  157.7976
 U3D  H54  H  HCH3   0   0.214  152.4163  119.5919  159.1674
 U3D  H55  H  HCH3   0   0.217  152.2369  121.3146  158.8442
 U3D  H56  H  HCH2   0   0.213  154.8474  119.9339  159.6682
 U3D  H57  H  HCH2   0   0.211  154.6899  121.6423  159.3357
 U3D  H58  H  HCH2   0   0.207  153.0787  121.8527  161.2490
 U3D  H59  H  HCH2   0   0.204  153.2526  120.1385  161.5701
 U3D  H60  H  HCH2   0   0.218  155.7051  120.4644  161.9447
 U3D  H61  H  HCH2   0   0.210  155.5252  122.1796  161.6528
 U3D  H62  H  HCH2   0   0.209  153.9372  122.3013  163.6282
 U3D  H63  H  HCH2   0   0.210  154.2186  120.5968  163.9134
 U3D  H64  H  HCH2   0   0.221  156.7065  121.1202  164.1236
 U3D  H65  H  HCH2   0   0.210  156.3132  122.8201  164.0245
 U3D  H66  H  HCH2   0   0.214  154.8788  122.5734  166.0914
 U3D  H67  H  HCH2   0   0.224  155.2976  120.8753  166.1477
 U3D  H68  H  HCH2   0   0.229  157.7645  121.5929  166.2446
 U3D  H69  H  HCH2   0   0.227  157.2038  123.2360  166.4488
 U3D  H70  H  H      0   0.224  156.0792  122.6385  168.6068
 U3D  H71  H  H      0   0.224  157.1030  120.9735  169.8970
 U3D  H72  H  HCH2   0   0.246  161.7216  115.6616  164.4024
 U3D  H74  H  HCH2   0   0.215  159.2527  115.5793  164.3069
 U3D  H75  H  HCH2   0   0.217  159.9846  114.0019  164.1090
 U3D  H76  H  HCH2   0   0.213  159.4973  113.4798  166.5083
 U3D  H77  H  HCH2   0   0.213  158.7499  115.0503  166.7019
 U3D  H78  H  HCH2   0   0.220  157.1325  114.4750  164.8513
 U3D  H79  H  HCH2   0   0.209  157.8066  112.8632  164.7904
 U3D  H80  H  HCH2   0   0.219  156.4270  114.1332  167.2033
 U3D  H81  H  HCH2   0   0.212  155.6885  113.0048  166.0921
 U3D  H82  H  HCH2   0   0.203  157.3750  111.2620  166.7713
 U3D  H83  H  HCH2   0   0.211  158.0374  112.3817  167.9423
 U3D  H84  H  HCH2   0   0.208  155.8074  112.5204  169.0694
 U3D  H85  H  HCH2   0   0.209  155.1547  111.3856  167.9109
 U3D  H86  H  HCH3   0   0.224  155.7782  110.2212  170.0305
 U3D  H87  H  HCH3   0   0.214  156.7722  109.6316  168.7022
 U3D  H88  H  HCH3   0   0.214  157.4417  110.7744  169.8614
 U3D  H73  H  HCH2   0   0.231  161.7390  114.5610  165.7574
 U3D  C38  C  C      0   0.603  157.1535  119.6382  157.7940
 U3D  C09  C  C1     0  -0.205  156.7749  121.9689  168.1071

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
 U3D  C36  N33  single  1.492  0.020  1.492
 U3D  O29  P27  deloc   1.498  0.020  1.498
 U3D  N33  C35  single  1.489  0.020  1.489
 U3D  N33  C34  single  1.491  0.020  1.491
 U3D  N33  C32  single  1.503  0.020  1.503
 U3D  C32  C31  single  1.526  0.020  1.526
 U3D  P27  O28  deloc   1.489  0.020  1.489
 U3D  P27  O30  single  1.655  0.020  1.655
 U3D  P27  O26  single  1.647  0.020  1.647
 U3D  C31  O30  single  1.408  0.020  1.408
 U3D  O26  C25  single  1.410  0.020  1.410
 U3D  C25  C24  single  1.515  0.020  1.515
 U3D  C24  C23  single  1.518  0.020  1.518
 U3D  C24  O37  single  1.430  0.020  1.430
 U3D  C23  O22  single  1.427  0.020  1.427
 U3D  O37  C38  single  1.330  0.020  1.330
 U3D  O22  C20  single  1.330  0.020  1.330
 U3D  O21  C20  double  1.205  0.020  1.205
 U3D  C20  C19  single  1.506  0.020  1.506
 U3D  C38  O39  double  1.206  0.020  1.206
 U3D  C38  C40  single  1.506  0.020  1.506
 U3D  C40  C41  single  1.527  0.020  1.527
 U3D  C19  C18  single  1.523  0.020  1.523
 U3D  C18  C17  single  1.522  0.020  1.522
 U3D  C41  C42  single  1.525  0.020  1.525
 U3D  C42  C43  single  1.527  0.020  1.527
 U3D  C17  C16  single  1.524  0.020  1.524
 U3D  C16  C15  single  1.526  0.020  1.526
 U3D  C43  C44  single  1.526  0.020  1.526
 U3D  C02  C01  single  1.522  0.020  1.522
 U3D  C02  C03  single  1.522  0.020  1.522
 U3D  C15  C14  single  1.526  0.020  1.526
 U3D  C44  C45  single  1.524  0.020  1.524
 U3D  C03  C04  single  1.522  0.020  1.522
 U3D  C04  C05  single  1.522  0.020  1.522
 U3D  C14  C13  single  1.524  0.020  1.524
 U3D  C45  C46  single  1.532  0.020  1.532
 U3D  C13  C12  single  1.523  0.020  1.523
 U3D  C05  C06  single  1.523  0.020  1.523
 U3D  C46  C47  single  1.496  0.020  1.496
 U3D  C06  C07  single  1.523  0.020  1.523
 U3D  C12  C11  single  1.532  0.020  1.532
 U3D  C11  C10  single  1.498  0.020  1.498
 U3D  C08  C07  single  1.531  0.020  1.531
 U3D  C08  C09  single  1.497  0.020  1.497
 U3D  C47  C48  double  1.333  0.020  1.333
 U3D  C10  C09  double  1.333  0.020  1.333
 U3D  C48  C49  single  1.504  0.020  1.504
 U3D  C49  C50  single  1.531  0.020  1.531
 U3D  C50  C51  single  1.523  0.020  1.523
 U3D  C51  C52  single  1.525  0.020  1.525
 U3D  C52  C53  single  1.525  0.020  1.525
 U3D  C53  C54  single  1.524  0.020  1.524
 U3D  C54  C55  single  1.524  0.020  1.524
 U3D  C55  C56  single  1.523  0.020  1.523
 U3D  C11  H1   single  0.970  0.020  1.090
 U3D  C11  H2   single  0.970  0.020  1.090
 U3D  C12  H3   single  0.970  0.020  1.090
 U3D  C12  H4   single  0.970  0.020  1.090
 U3D  C13  H5   single  0.970  0.020  1.090
 U3D  C13  H6   single  0.970  0.020  1.090
 U3D  C14  H7   single  0.970  0.020  1.090
 U3D  C14  H8   single  0.970  0.020  1.090
 U3D  C15  H9   single  0.970  0.020  1.090
 U3D  C15  H10  single  0.970  0.020  1.090
 U3D  C16  H11  single  0.970  0.020  1.090
 U3D  C16  H12  single  0.970  0.020  1.090
 U3D  C17  H13  single  0.970  0.020  1.090
 U3D  C17  H14  single  0.970  0.020  1.090
 U3D  C18  H15  single  0.970  0.020  1.090
 U3D  C18  H16  single  0.970  0.020  1.090
 U3D  C19  H17  single  0.970  0.020  1.090
 U3D  C19  H18  single  0.970  0.020  1.090
 U3D  C23  H19  single  0.970  0.020  1.090
 U3D  C23  H20  single  0.970  0.020  1.090
 U3D  C24  H21  single  0.970  0.020  1.090
 U3D  C25  H22  single  0.970  0.020  1.090
 U3D  C25  H23  single  0.970  0.020  1.090
 U3D  C31  H24  single  0.970  0.020  1.090
 U3D  C31  H25  single  0.970  0.020  1.090
 U3D  C32  H26  single  0.970  0.020  1.090
 U3D  C32  H27  single  0.970  0.020  1.090
 U3D  C34  H28  single  0.970  0.020  1.090
 U3D  C34  H29  single  0.970  0.020  1.090
 U3D  C34  H30  single  0.970  0.020  1.090
 U3D  C35  H31  single  0.970  0.020  1.090
 U3D  C35  H32  single  0.970  0.020  1.090
 U3D  C35  H33  single  0.970  0.020  1.090
 U3D  C36  H34  single  0.970  0.020  1.090
 U3D  C36  H35  single  0.970  0.020  1.090
 U3D  C36  H36  single  0.970  0.020  1.090
 U3D  C40  H37  single  0.970  0.020  1.090
 U3D  C40  H38  single  0.970  0.020  1.090
 U3D  C41  H39  single  0.970  0.020  1.090
 U3D  C41  H40  single  0.970  0.020  1.090
 U3D  C42  H41  single  0.970  0.020  1.090
 U3D  C42  H42  single  0.970  0.020  1.090
 U3D  C43  H43  single  0.970  0.020  1.090
 U3D  C43  H44  single  0.970  0.020  1.090
 U3D  C44  H45  single  0.970  0.020  1.090
 U3D  C44  H46  single  0.970  0.020  1.090
 U3D  C45  H47  single  0.970  0.020  1.090
 U3D  C45  H48  single  0.970  0.020  1.090
 U3D  C46  H49  single  0.970  0.020  1.090
 U3D  C46  H50  single  0.970  0.020  1.090
 U3D  C47  H51  single  0.930  0.020  1.080
 U3D  C48  H52  single  0.930  0.020  1.080
 U3D  C01  H53  single  0.970  0.020  1.090
 U3D  C01  H54  single  0.970  0.020  1.090
 U3D  C01  H55  single  0.970  0.020  1.090
 U3D  C02  H56  single  0.970  0.020  1.090
 U3D  C02  H57  single  0.970  0.020  1.090
 U3D  C03  H58  single  0.970  0.020  1.090
 U3D  C03  H59  single  0.970  0.020  1.090
 U3D  C04  H60  single  0.970  0.020  1.090
 U3D  C04  H61  single  0.970  0.020  1.090
 U3D  C05  H62  single  0.970  0.020  1.090
 U3D  C05  H63  single  0.970  0.020  1.090
 U3D  C06  H64  single  0.970  0.020  1.090
 U3D  C06  H65  single  0.970  0.020  1.090
 U3D  C07  H66  single  0.970  0.020  1.090
 U3D  C07  H67  single  0.970  0.020  1.090
 U3D  C08  H68  single  0.970  0.020  1.090
 U3D  C08  H69  single  0.970  0.020  1.090
 U3D  C09  H70  single  0.930  0.020  1.080
 U3D  C10  H71  single  0.930  0.020  1.080
 U3D  C49  H72  single  0.970  0.020  1.090
 U3D  C50  H74  single  0.970  0.020  1.090
 U3D  C50  H75  single  0.970  0.020  1.090
 U3D  C51  H76  single  0.970  0.020  1.090
 U3D  C51  H77  single  0.970  0.020  1.090
 U3D  C52  H78  single  0.970  0.020  1.090
 U3D  C52  H79  single  0.970  0.020  1.090
 U3D  C53  H80  single  0.970  0.020  1.090
 U3D  C53  H81  single  0.970  0.020  1.090
 U3D  C54  H82  single  0.970  0.020  1.090
 U3D  C54  H83  single  0.970  0.020  1.090
 U3D  C55  H84  single  0.970  0.020  1.090
 U3D  C55  H85  single  0.970  0.020  1.090
 U3D  C56  H86  single  0.970  0.020  1.090
 U3D  C56  H87  single  0.970  0.020  1.090
 U3D  C56  H88  single  0.970  0.020  1.090
 U3D  C49  H73  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
 U3D  H2   C11  H1   106.14  3.000
 U3D  H2   C11  C10  110.95  3.000
 U3D  H1   C11  C10  108.97  3.000
 U3D  H2   C11  C12  108.71  3.000
 U3D  H1   C11  C12  108.58  3.000
 U3D  C10  C11  C12  113.23  3.000
 U3D  H4   C12  H3   106.17  3.000
 U3D  H4   C12  C13  109.43  3.000
 U3D  H3   C12  C13  109.30  3.000
 U3D  H4   C12  C11  108.30  3.000
 U3D  H3   C12  C11  109.82  3.000
 U3D  C13  C12  C11  113.55  3.000
 U3D  H6   C13  H5   105.73  3.000
 U3D  H6   C13  C14  109.41  3.000
 U3D  H5   C13  C14  109.99  3.000
 U3D  H6   C13  C12  109.45  3.000
 U3D  H5   C13  C12  109.22  3.000
 U3D  C14  C13  C12  112.79  3.000
 U3D  H8   C14  H7   105.55  3.000
 U3D  H8   C14  C15  110.51  3.000
 U3D  H7   C14  C15  107.92  3.000
 U3D  H8   C14  C13  109.47  3.000
 U3D  H7   C14  C13  109.17  3.000
 U3D  C15  C14  C13  113.87  3.000
 U3D  H10  C15  H9   105.90  3.000
 U3D  H10  C15  C16  108.53  3.000
 U3D  H9   C15  C16  108.73  3.000
 U3D  H10  C15  C14  109.04  3.000
 U3D  H9   C15  C14  108.28  3.000
 U3D  C16  C15  C14  115.91  3.000
 U3D  H12  C16  H11  105.63  3.000
 U3D  H12  C16  C17  108.54  3.000
 U3D  H11  C16  C17  109.47  3.000
 U3D  H12  C16  C15  108.04  3.000
 U3D  H11  C16  C15  110.50  3.000
 U3D  C17  C16  C15  114.27  3.000
 U3D  H14  C17  H13  106.09  3.000
 U3D  H14  C17  C18  109.85  3.000
 U3D  H13  C17  C18  108.99  3.000
 U3D  H14  C17  C16  110.39  3.000
 U3D  H13  C17  C16  109.24  3.000
 U3D  C18  C17  C16  112.10  3.000
 U3D  H16  C18  H15  106.42  3.000
 U3D  H16  C18  C19  109.74  3.000
 U3D  H15  C18  C19  109.48  3.000
 U3D  H16  C18  C17  108.84  3.000
 U3D  H15  C18  C17  109.67  3.000
 U3D  C19  C18  C17  112.50  3.000
 U3D  H18  C19  H17  105.98  3.000
 U3D  H18  C19  C20  110.01  3.000
 U3D  H17  C19  C20  106.99  3.000
 U3D  H18  C19  C18  110.81  3.000
 U3D  H17  C19  C18  109.75  3.000
 U3D  C20  C19  C18  113.00  3.000
 U3D  O22  C20  O21  123.11  3.000
 U3D  O21  C20  C19  124.88  3.000
 U3D  O22  C20  C19  112.00  3.000
 U3D  H20  C23  H19  107.70  3.000
 U3D  H20  C23  O22  110.84  3.000
 U3D  H19  C23  O22  110.58  3.000
 U3D  H20  C23  C24  109.91  3.000
 U3D  H19  C23  C24  110.08  3.000
 U3D  O22  C23  C24  107.75  3.000
 U3D  H21  C24  O37  110.85  3.000
 U3D  H21  C24  C25  108.99  3.000
 U3D  O37  C24  C25  107.25  3.000
 U3D  H21  C24  C23  107.52  3.000
 U3D  O37  C24  C23  109.04  3.000
 U3D  C25  C24  C23  113.22  3.000
 U3D  H23  C25  H22  107.25  3.000
 U3D  H23  C25  O26  112.36  3.000
 U3D  H22  C25  O26  110.75  3.000
 U3D  H23  C25  C24  110.52  3.000
 U3D  H22  C25  C24  107.87  3.000
 U3D  O26  C25  C24  108.01  3.000
 U3D  H25  C31  H24  106.71  3.000
 U3D  H25  C31  O30  107.05  3.000
 U3D  H24  C31  O30  112.26  3.000
 U3D  H25  C31  C32  110.78  3.000
 U3D  H24  C31  C32  111.39  3.000
 U3D  O30  C31  C32  108.57  3.000
 U3D  H27  C32  H26  108.80  3.000
 U3D  H27  C32  N33  106.57  3.000
 U3D  H26  C32  N33  106.65  3.000
 U3D  H27  C32  C31  109.63  3.000
 U3D  H26  C32  C31  109.88  3.000
 U3D  N33  C32  C31  115.10  3.000
 U3D  H30  C34  H29  109.84  3.000
 U3D  H30  C34  H28  109.96  3.000
 U3D  H29  C34  H28  109.83  3.000
 U3D  H30  C34  N33  109.03  3.000
 U3D  H29  C34  N33  108.95  3.000
 U3D  H28  C34  N33  109.20  3.000
 U3D  H33  C35  H32  109.03  3.000
 U3D  H33  C35  H31  109.92  3.000
 U3D  H32  C35  H31  110.03  3.000
 U3D  H33  C35  N33  108.89  3.000
 U3D  H32  C35  N33  109.96  3.000
 U3D  H31  C35  N33  109.00  3.000
 U3D  H36  C36  H35  108.98  3.000
 U3D  H36  C36  H34  110.00  3.000
 U3D  H35  C36  H34  109.79  3.000
 U3D  H36  C36  N33  110.34  3.000
 U3D  H35  C36  N33  108.75  3.000
 U3D  H34  C36  N33  108.98  3.000
 U3D  H38  C40  H37  105.79  3.000
 U3D  H38  C40  C41  110.42  3.000
 U3D  H37  C40  C41  109.79  3.000
 U3D  H38  C40  C38  106.73  3.000
 U3D  H37  C40  C38  107.67  3.000
 U3D  C41  C40  C38  115.91  3.000
 U3D  H40  C41  H39  106.35  3.000
 U3D  H40  C41  C42  109.82  3.000
 U3D  H39  C41  C42  109.17  3.000
 U3D  H40  C41  C40  109.89  3.000
 U3D  H39  C41  C40  109.99  3.000
 U3D  C42  C41  C40  111.47  3.000
 U3D  H42  C42  H41  106.03  3.000
 U3D  H42  C42  C43  109.41  3.000
 U3D  H41  C42  C43  108.80  3.000
 U3D  H42  C42  C41  108.71  3.000
 U3D  H41  C42  C41  109.51  3.000
 U3D  C43  C42  C41  114.07  3.000
 U3D  H44  C43  H43  105.88  3.000
 U3D  H44  C43  C44  109.04  3.000
 U3D  H43  C43  C44  109.30  3.000
 U3D  H44  C43  C42  108.51  3.000
 U3D  H43  C43  C42  109.14  3.000
 U3D  C44  C43  C42  114.61  3.000
 U3D  H46  C44  H45  105.54  3.000
 U3D  H46  C44  C45  109.05  3.000
 U3D  H45  C44  C45  108.59  3.000
 U3D  H46  C44  C43  109.92  3.000
 U3D  H45  C44  C43  109.75  3.000
 U3D  C45  C44  C43  113.66  3.000
 U3D  H48  C45  H47  106.10  3.000
 U3D  H48  C45  C46  108.76  3.000
 U3D  H47  C45  C46  109.00  3.000
 U3D  H48  C45  C44  109.09  3.000
 U3D  H47  C45  C44  109.41  3.000
 U3D  C46  C45  C44  114.17  3.000
 U3D  H50  C46  H49  106.34  3.000
 U3D  H50  C46  C47  109.35  3.000
 U3D  H49  C46  C47  110.75  3.000
 U3D  H50  C46  C45  109.36  3.000
 U3D  H49  C46  C45  109.37  3.000
 U3D  C47  C46  C45  111.52  3.000
 U3D  H51  C47  C48  118.12  3.000
 U3D  H51  C47  C46  115.53  3.000
 U3D  C48  C47  C46  126.32  3.000
 U3D  H52  C48  C49  116.68  3.000
 U3D  H52  C48  C47  117.65  3.000
 U3D  C49  C48  C47  125.66  3.000
 U3D  H55  C01  H54  107.68  3.000
 U3D  H55  C01  H53  107.72  3.000
 U3D  H54  C01  H53  107.62  3.000
 U3D  H55  C01  C02  111.27  3.000
 U3D  H54  C01  C02  111.06  3.000
 U3D  H53  C01  C02  111.32  3.000
 U3D  H57  C02  H56  105.95  3.000
 U3D  H57  C02  C03  109.28  3.000
 U3D  H56  C02  C03  108.77  3.000
 U3D  H57  C02  C01  109.67  3.000
 U3D  H56  C02  C01  109.37  3.000
 U3D  C03  C02  C01  113.52  3.000
 U3D  H59  C03  H58  106.21  3.000
 U3D  H59  C03  C04  109.44  3.000
 U3D  H58  C03  C04  109.56  3.000
 U3D  H59  C03  C02  109.35  3.000
 U3D  H58  C03  C02  109.73  3.000
 U3D  C04  C03  C02  112.37  3.000
 U3D  H61  C04  H60  105.85  3.000
 U3D  H61  C04  C05  109.55  3.000
 U3D  H60  C04  C05  108.95  3.000
 U3D  H61  C04  C03  109.33  3.000
 U3D  H60  C04  C03  108.77  3.000
 U3D  C05  C04  C03  114.06  3.000
 U3D  H63  C05  H62  106.06  3.000
 U3D  H63  C05  C06  109.50  3.000
 U3D  H62  C05  C06  109.53  3.000
 U3D  H63  C05  C04  109.00  3.000
 U3D  H62  C05  C04  109.88  3.000
 U3D  C06  C05  C04  112.66  3.000
 U3D  H65  C06  H64  105.81  3.000
 U3D  H65  C06  C07  109.78  3.000
 U3D  H64  C06  C07  108.50  3.000
 U3D  H65  C06  C05  109.56  3.000
 U3D  H64  C06  C05  109.08  3.000
 U3D  C07  C06  C05  113.79  3.000
 U3D  H67  C07  H66  106.15  3.000
 U3D  H67  C07  C08  109.42  3.000
 U3D  H66  C07  C08  109.84  3.000
 U3D  H67  C07  C06  108.91  3.000
 U3D  H66  C07  C06  110.19  3.000
 U3D  C08  C07  C06  112.14  3.000
 U3D  H69  C08  H68  106.08  3.000
 U3D  H69  C08  C09  109.59  3.000
 U3D  H68  C08  C09  110.68  3.000
 U3D  H69  C08  C07  108.67  3.000
 U3D  H68  C08  C07  108.84  3.000
 U3D  C09  C08  C07  112.74  3.000
 U3D  H71  C10  C09  117.57  3.000
 U3D  H71  C10  C11  115.20  3.000
 U3D  C09  C10  C11  127.22  3.000
 U3D  H73  C49  H72  105.96  3.000
 U3D  H73  C49  C50  109.07  3.000
 U3D  H72  C49  C50  108.48  3.000
 U3D  H73  C49  C48  109.28  3.000
 U3D  H72  C49  C48  110.09  3.000
 U3D  C50  C49  C48  113.67  3.000
 U3D  H75  C50  H74  106.05  3.000
 U3D  H75  C50  C51  109.23  3.000
 U3D  H74  C50  C51  109.15  3.000
 U3D  H75  C50  C49  108.64  3.000
 U3D  H74  C50  C49  109.13  3.000
 U3D  C51  C50  C49  114.32  3.000
 U3D  H77  C51  H76  106.06  3.000
 U3D  H77  C51  C52  109.25  3.000
 U3D  H76  C51  C52  110.33  3.000
 U3D  H77  C51  C50  109.76  3.000
 U3D  H76  C51  C50  109.27  3.000
 U3D  C52  C51  C50  112.00  3.000
 U3D  H79  C52  H78  105.85  3.000
 U3D  H79  C52  C53  109.57  3.000
 U3D  H78  C52  C53  108.53  3.000
 U3D  H79  C52  C51  109.29  3.000
 U3D  H78  C52  C51  108.44  3.000
 U3D  C53  C52  C51  114.78  3.000
 U3D  H81  C53  H80  105.83  3.000
 U3D  H81  C53  C54  108.72  3.000
 U3D  H80  C53  C54  109.08  3.000
 U3D  H81  C53  C52  108.77  3.000
 U3D  H80  C53  C52  109.13  3.000
 U3D  C54  C53  C52  114.92  3.000
 U3D  H83  C54  H82  106.08  3.000
 U3D  H83  C54  C55  109.07  3.000
 U3D  H82  C54  C55  109.32  3.000
 U3D  H83  C54  C53  110.06  3.000
 U3D  H82  C54  C53  109.46  3.000
 U3D  C55  C54  C53  112.64  3.000
 U3D  H85  C55  H84  106.00  3.000
 U3D  H85  C55  C56  109.53  3.000
 U3D  H84  C55  C56  109.53  3.000
 U3D  H85  C55  C54  109.25  3.000
 U3D  H84  C55  C54  109.19  3.000
 U3D  C56  C55  C54  113.10  3.000
 U3D  H88  C56  H87  107.46  3.000
 U3D  H88  C56  H86  107.64  3.000
 U3D  H87  C56  H86  107.59  3.000
 U3D  H88  C56  C55  111.16  3.000
 U3D  H87  C56  C55  111.20  3.000
 U3D  H86  C56  C55  111.59  3.000
 U3D  C36  N33  C35  109.92  3.000
 U3D  C35  N33  C34  108.69  3.000
 U3D  C36  N33  C34  108.43  3.000
 U3D  C34  N33  C32  107.73  3.000
 U3D  C35  N33  C32  111.17  3.000
 U3D  C36  N33  C32  110.80  3.000
 U3D  C23  O22  C20  118.30  3.000
 U3D  P27  O26  C25  122.28  3.000
 U3D  P27  O30  C31  120.33  3.000
 U3D  C38  O37  C24  119.73  3.000
 U3D  O30  P27  O29  110.09  3.000
 U3D  O30  P27  O28  104.52  3.000
 U3D  O29  P27  O28  122.96  3.000
 U3D  O30  P27  O26  100.44  3.000
 U3D  O28  P27  O26  107.42  3.000
 U3D  O29  P27  O26  109.04  3.000
 U3D  O39  C38  O37  123.35  3.000
 U3D  O39  C38  C40  124.26  3.000
 U3D  O37  C38  C40  112.39  3.000
 U3D  H70  C09  C10  117.70  3.000
 U3D  H70  C09  C08  115.48  3.000
 U3D  C10  C09  C08  126.79  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
 U3D  Var_01  C08  C09  C10  C11     1.06   0.0  2
 U3D  Var_02  C49  C48  C47  C46     1.58   0.0  2
 U3D  Var_03  C14  C13  C12  C11   171.51  30.0  2
 U3D  Var_04  C15  C14  C13  C12   163.65  30.0  1
 U3D  Var_05  C09  C10  C11  C12  -108.56  30.0  3
 U3D  Var_06  C16  C15  C14  C13    60.82  30.0  1
 U3D  Var_07  C10  C11  C12  C13    59.04  30.0  3
 U3D  Var_08  C17  C16  C15  C14    64.82  30.0  2
 U3D  Var_09  C18  C17  C16  C15   167.83  30.0  1
 U3D  Var_10  C19  C18  C17  C16   179.49  30.0  1
 U3D  Var_11  C20  C19  C18  C17   171.57  30.0  2
 U3D  Var_12  O22  C20  C19  C18   152.32  30.0  1
 U3D  Var_13  C24  C23  O22  C20   165.13  30.0  1
 U3D  Var_14  O39  C38  O37  C24   -11.46  30.0  3
 U3D  Var_15  O29  P27  O26  C25     6.43  30.0  1
 U3D  Var_16  C36  N33  C32  C31    64.81  30.0  2
 U3D  Var_17  C42  C41  C40  C38  -165.94  30.0  3
 U3D  Var_18  C43  C42  C41  C40  -170.58  30.0  3
 U3D  Var_19  O37  C38  C40  C41   -29.46  30.0  1
 U3D  Var_20  C44  C43  C42  C41   -49.86  30.0  3
 U3D  Var_21  C45  C44  C43  C42  -164.90  30.0  3
 U3D  Var_22  C46  C45  C44  C43   -58.77  30.0  3
 U3D  Var_23  C47  C46  C45  C44  -172.34  30.0  3
 U3D  Var_24  C48  C47  C46  C45   113.43  30.0  3
 U3D  Var_25  C50  C49  C48  C47   -77.83  30.0  3
 U3D  Var_26  C51  C50  C49  C48   -60.72  30.0  3
 U3D  Var_27  C04  C03  C02  C01   179.93  30.0  3
 U3D  Var_28  C05  C04  C03  C02  -178.32  30.0  3
 U3D  Var_29  C06  C05  C04  C03  -177.50  30.0  3
 U3D  Var_30  C07  C06  C05  C04  -171.38  30.0  3
 U3D  Var_31  C08  C07  C06  C05   179.37  30.0  3
 U3D  Var_32  C09  C08  C07  C06  -169.87  30.0  1
 U3D  Var_33  C10  C09  C08  C07   110.87  30.0  3
 U3D  Var_34  C52  C51  C50  C49  -179.74  30.0  3
 U3D  Var_35  C53  C52  C51  C50  -174.13  30.0  3
 U3D  Var_36  C54  C53  C52  C51   -64.14  30.0  3
 U3D  Var_37  C55  C54  C53  C52  -176.56  30.0  3
 U3D  Var_38  C56  C55  C54  C53  -179.60  30.0  3
 U3D  Var_39  O30  C31  C32  N33  -176.16  30.0  3
 U3D  Var_40  H34  C36  N33  C32    54.66  30.0  3
 U3D  Var_41  H31  C35  N33  C32   -54.84  30.0  3
 U3D  Var_42  H28  C34  N33  C32    60.95  30.0  3
 U3D  Var_43  H53  C01  C02  C03   179.80  30.0  3
 U3D  Var_44  H86  C56  C55  C54   179.52  30.0  3
 U3D  Var_45  H22  C25  O26  P27   -83.26  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
 U3D  chir_01  C24  C25  C23  O37  negativ

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
 U3D  plan-1  C19  0.020
 U3D  plan-1  C20  0.020
 U3D  plan-1  O21  0.020
 U3D  plan-1  O22  0.020
 U3D  plan-2  C40  0.020
 U3D  plan-2  O37  0.020
 U3D  plan-2  O39  0.020
 U3D  plan-2  C38  0.020
 U3D  plan-3  C46  0.020
 U3D  plan-3  C47  0.020
 U3D  plan-3  C48  0.020
 U3D  plan-3  C49  0.020
 U3D  plan-3  H51  0.020
 U3D  plan-3  H52  0.020
 U3D  plan-4  C11  0.020
 U3D  plan-4  C08  0.020
 U3D  plan-4  C10  0.020
 U3D  plan-4  H70  0.020
 U3D  plan-4  H71  0.020
 U3D  plan-4  C09  0.020

