# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 17:00:34 2021
#   Inital geometry file: a 276 line input string
#   Ligand name: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)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
 PGW  PGW  '(1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate'  ligand  128  51  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PGW
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
 PGW  CAD   C  CH2   0  -0.195  -21.8136  62.3066  147.6419
 PGW  OAE   O  OH1   0  -0.676  -22.7902  62.3164  146.6233
 PGW  OAF   O  OH1   0  -0.661  -21.0260  60.1079  146.9715
 PGW  P     P  P     0   1.489  -23.5644  57.8578  149.4886
 PGW  C01   C  CH2   0  -0.161  -20.2827  54.9485  150.0229
 PGW  O01   O  O2    0  -0.465  -20.2182  55.4366  152.3394
 PGW  C02   C  CH1   0  -0.071  -21.1078  55.3471  151.2267
 PGW  C2    C  CH2   0  -0.548  -19.5289  55.1885  154.5662
 PGW  O02   O  O     0  -0.441  -21.5870  54.2983  153.7008
 PGW  C03   C  CH2   0  -0.197  -21.7458  56.7197  151.0662
 PGW  C3    C  CH2   0  -0.434  -19.8096  56.5475  155.2201
 PGW  C04   C  CH2   0  -0.182  -22.8004  60.2253  148.6203
 PGW  C4    C  CH2   0  -0.416  -18.7864  56.8879  156.2952
 PGW  O04   O  O     0  -0.449  -18.8305  53.5345  148.2832
 PGW  C05   C  CH1   0  -0.035  -21.5495  60.8625  148.0369
 PGW  C5    C  CH2   0  -0.415  -19.0779  58.2192  156.9760
 PGW  C06   C  CH2   0  -0.495  -16.8504  60.9575  162.8234
 PGW  C6    C  CH2   0  -0.414  -18.0398  58.6003  158.0235
 PGW  C07   C  CH2   0  -0.440  -15.6927  61.7025  163.4983
 PGW  C7    C  CH2   0  -0.415  -18.3787  59.8956  158.7494
 PGW  C08   C  CH2   0  -0.435  -14.6242  62.2112  162.5348
 PGW  C8    C  CH2   0  -0.489  -17.2982  60.3305  159.7384
 PGW  C09   C  CH2   0  -0.450  -13.9203  61.1328  161.7158
 PGW  C9    C  C1    0  -0.206  -17.6963  61.5593  160.4988
 PGW  C10   C  C1    0  -0.215  -17.5302  61.8090  161.7968
 PGW  C11   C  CH2   0  -0.436  -13.2329  60.0443  162.5382
 PGW  O11   O  O2    0  -0.577  -22.6765  56.6330  149.9905
 PGW  C12   C  CH2   0  -0.422  -12.2164  60.5466  163.5612
 PGW  O12   O  O2    0  -0.595  -22.4439  58.9240  149.1110
 PGW  C13   C  CH2   0  -0.421  -11.0560  61.3298  162.9586
 PGW  O13   O  OH1   0  -0.748  -24.3484  58.4490  150.7483
 PGW  C14   C  CH3   0  -0.660  -10.0128  61.7186  163.9975
 PGW  O14   O  O     0  -0.689  -24.5031  57.4469  148.4337
 PGW  C15   C  CH2   0  -0.420  -12.8475  46.1815  156.0910
 PGW  C16   C  CH2   0  -0.426  -11.7825  46.1616  157.1849
 PGW  C17   C  CH2   0  -0.425  -10.3986  46.5939  156.7098
 PGW  C18   C  CH2   0  -0.424   -9.3252  46.5324  157.7937
 PGW  C19   C  C     0   0.581  -19.0773  53.0291  149.3497
 PGW  C20   C  CH2   0  -0.547  -18.6309  51.6658  149.7973
 PGW  C21   C  CH2   0  -0.430  -17.6247  51.7230  150.9510
 PGW  C22   C  CH2   0  -0.415  -17.1909  50.3300  151.3875
 PGW  C23   C  CH2   0  -0.414  -16.1522  50.3510  152.5015
 PGW  C24   C  CH2   0  -0.412  -15.7417  48.9569  152.9587
 PGW  C25   C  CH2   0  -0.411  -14.6867  48.9672  154.0578
 PGW  C26   C  CH2   0  -0.409  -14.2899  47.5719  154.5235
 PGW  C27   C  CH2   0  -0.417  -13.2213  47.5790  155.6097
 PGW  C28   C  CH2   0  -0.422   -9.4874  47.5894  158.8820
 PGW  C29   C  CH3   0  -0.665   -8.3606  46.3408  160.8066
 PGW  C30   C  CH2   0  -0.425   -8.3705  47.5821  159.9224
 PGW  HAD   H  HCH2  0   0.206  -22.1360  62.8711  148.5261
 PGW  HADA  H  HCH2  0   0.229  -20.8711  62.7517  147.3028
 PGW  HOAE  H  HOH1  0   0.464  -22.7988  63.1855  146.2129
 PGW  HOAF  H  HOH1  0   0.444  -21.6031  60.2307  146.2089
 PGW  H01   H  HCH2  0   0.249  -19.4598  55.6516  149.8678
 PGW  H01A  H  HCH2  0   0.257  -20.9068  54.9454  149.1277
 PGW  H02   H  HCH1  0   0.278  -21.8836  54.5997  151.4078
 PGW  H2    H  HCH2  0   0.265  -19.5693  54.4006  155.3192
 PGW  H2A   H  HCH2  0   0.261  -18.5278  55.1909  154.1310
 PGW  H03   H  HCH2  0   0.262  -22.2570  56.9876  151.9952
 PGW  H03A  H  HCH2  0   0.257  -20.9807  57.4733  150.8610
 PGW  H3    H  HCH2  0   0.233  -19.8079  57.3303  154.4562
 PGW  H3A   H  HCH2  0   0.234  -20.8119  56.5389  155.6582
 PGW  H04   H  HCH2  0   0.242  -23.1780  60.8370  149.4437
 PGW  H04A  H  HCH2  0   0.244  -23.5871  60.1395  147.8664
 PGW  H4    H  HCH2  0   0.217  -18.7664  56.0911  157.0460
 PGW  H4A   H  HCH2  0   0.217  -17.7863  56.9141  155.8495
 PGW  H05   H  HCH1  0   0.250  -20.7816  60.8785  148.8165
 PGW  H5    H  HCH2  0   0.211  -19.1338  59.0092  156.2192
 PGW  H5A   H  HCH2  0   0.211  -20.0682  58.1762  157.4426
 PGW  H06   H  HCH2  0   0.229  -16.4975  60.0190  162.3918
 PGW  H06A  H  HCH2  0   0.237  -17.5729  60.6842  163.5998
 PGW  H6    H  HCH2  0   0.210  -17.9448  57.7911  158.7559
 PGW  H6A   H  HCH2  0   0.210  -17.0583  58.6932  157.5455
 PGW  H07   H  HCH2  0   0.222  -16.0995  62.5573  164.0478
 PGW  H07A  H  HCH2  0   0.225  -15.2404  61.0502  164.2515
 PGW  H7    H  HCH2  0   0.213  -18.5352  60.6951  158.0171
 PGW  H7A   H  HCH2  0   0.216  -19.3303  59.7767  159.2776
 PGW  H08   H  HCH2  0   0.222  -15.0780  62.9287  161.8455
 PGW  H08A  H  HCH2  0   0.220  -13.8850  62.7791  163.1073
 PGW  H8    H  HCH2  0   0.228  -17.0722  59.5056  160.4184
 PGW  H8A   H  HCH2  0   0.229  -16.3737  60.5258  159.1819
 PGW  H09   H  HCH2  0   0.232  -14.6381  60.6565  161.0407
 PGW  H09A  H  HCH2  0   0.220  -13.1903  61.6189  161.0614
 PGW  H11   H  HCH2  0   0.219  -13.9890  59.4498  163.0601
 PGW  H11A  H  HCH2  0   0.217  -12.7347  59.3510  161.8526
 PGW  H12   H  HCH2  0   0.210  -12.7175  61.1638  164.3150
 PGW  H12A  H  HCH2  0   0.216  -11.8159  59.6839  164.1039
 PGW  H13   H  HCH2  0   0.209  -10.5861  60.7301  162.1723
 PGW  H13A  H  HCH2  0   0.214  -11.4284  62.2345  162.4693
 PGW  HO13  H  HOH1  0   0.497  -23.8366  58.9303  151.4118
 PGW  H14   H  HCH3  0   0.225   -9.1941  62.2858  163.5530
 PGW  H14A  H  HCH3  0   0.215  -10.4518  62.3366  164.7835
 PGW  H14B  H  HCH3  0   0.215   -9.5834  60.8359  164.4756
 PGW  H15   H  HCH2  0   0.204  -12.5033  45.5823  155.2398
 PGW  H15A  H  HCH2  0   0.215  -13.7497  45.6854  156.4631
 PGW  H16   H  HCH2  0   0.210  -12.1110  46.7942  158.0163
 PGW  H16A  H  HCH2  0   0.214  -11.7079  45.1476  157.5915
 PGW  H17   H  HCH2  0   0.215  -10.1023  45.9511  155.8741
 PGW  H17A  H  HCH2  0   0.211  -10.4375  47.6113  156.3065
 PGW  H18   H  HCH2  0   0.210   -9.3187  45.5310  158.2372
 PGW  H18A  H  HCH2  0   0.214   -8.3415  46.6618  157.3303
 PGW  H20   H  HCH2  0   0.264  -19.5083  51.0919  150.1090
 PGW  H20A  H  HCH2  0   0.259  -18.1900  51.1534  148.9419
 PGW  H21   H  HCH2  0   0.230  -16.7485  52.3001  150.6398
 PGW  H21A  H  HCH2  0   0.230  -18.0628  52.2505  151.8017
 PGW  H22   H  HCH2  0   0.215  -18.0700  49.7667  151.7195
 PGW  H22A  H  HCH2  0   0.215  -16.7882  49.7869  150.5261
 PGW  H23   H  HCH2  0   0.210  -15.2666  50.8983  152.1600
 PGW  H23A  H  HCH2  0   0.210  -16.5454  50.9120  153.3563
 PGW  H24   H  HCH2  0   0.207  -16.6274  48.4168  153.3117
 PGW  H24A  H  HCH2  0   0.207  -15.3643  48.3903  152.1001
 PGW  H25   H  HCH2  0   0.206  -13.7971  49.4978  153.7005
 PGW  H25A  H  HCH2  0   0.206  -15.0585  49.5422  154.9134
 PGW  H26   H  HCH2  0   0.205  -15.1784  47.0465  154.8912
 PGW  H26A  H  HCH2  0   0.206  -13.9297  46.9922  153.6661
 PGW  H27   H  HCH2  0   0.212  -12.3334  48.0960  155.2326
 PGW  H27A  H  HCH2  0   0.205  -13.5738  48.1689  156.4638
 PGW  H28   H  HCH2  0   0.214   -9.5260  48.5743  158.4043
 PGW  H28A  H  HCH2  0   0.210  -10.4495  47.4645  159.3900
 PGW  H29   H  HCH3  0   0.226   -7.5668  46.3932  161.5525
 PGW  H29A  H  HCH3  0   0.214   -9.3086  46.2346  161.3382
 PGW  H29B  H  HCH3  0   0.220   -8.2056  45.4287  160.2286
 PGW  H30   H  HCH2  0   0.208   -7.4047  47.6792  159.4161
 PGW  H30A  H  HCH2  0   0.219   -8.4688  48.4676  160.5562
 PGW  H9    H  H     0   0.223  -18.1868  62.3272  159.9045
 PGW  H10   H  H     0   0.224  -17.8984  62.7623  162.1701
 PGW  O03   O  O2    0  -0.454  -19.7884  53.6409  150.2937
 PGW  C1    C  C     0   0.577  -20.5582  54.8953  153.5137

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
 PGW  CAD  C05   single  1.520  0.020  1.520
 PGW  CAD  HAD   single  0.970  0.020  1.090
 PGW  CAD  HADA  single  0.970  0.020  1.090
 PGW  OAE  CAD   single  1.411  0.020  1.411
 PGW  OAE  HOAE  single  0.850  0.020  0.980
 PGW  OAF  C05   single  1.407  0.020  1.407
 PGW  OAF  HOAF  single  0.850  0.020  0.980
 PGW  P    O13   single  1.597  0.020  1.597
 PGW  P    O11   single  1.594  0.020  1.594
 PGW  C01  O03   single  1.424  0.020  1.424
 PGW  C01  C02   single  1.513  0.020  1.513
 PGW  C01  H01   single  0.970  0.020  1.090
 PGW  C01  H01A  single  0.970  0.020  1.090
 PGW  C1   C2    single  1.501  0.020  1.501
 PGW  O01  C1    single  1.337  0.020  1.337
 PGW  C02  O01   single  1.427  0.020  1.427
 PGW  C02  H02   single  0.970  0.020  1.090
 PGW  C2   C3    single  1.534  0.020  1.534
 PGW  C2   H2    single  0.970  0.020  1.090
 PGW  C2   H2A   single  0.970  0.020  1.090
 PGW  O02  C1    double  1.204  0.020  1.204
 PGW  C03  C02   single  1.522  0.020  1.522
 PGW  C03  H03   single  0.970  0.020  1.090
 PGW  C03  H03A  single  0.970  0.020  1.090
 PGW  C3   C4    single  1.523  0.020  1.523
 PGW  C3   H3    single  0.970  0.020  1.090
 PGW  C3   H3A   single  0.970  0.020  1.090
 PGW  C04  C05   single  1.520  0.020  1.520
 PGW  C04  O12   single  1.436  0.020  1.436
 PGW  C04  H04   single  0.970  0.020  1.090
 PGW  C04  H04A  single  0.970  0.020  1.090
 PGW  C4   C5    single  1.523  0.020  1.523
 PGW  C4   H4    single  0.970  0.020  1.090
 PGW  C4   H4A   single  0.970  0.020  1.090
 PGW  O04  C19   double  1.206  0.020  1.206
 PGW  C05  H05   single  0.970  0.020  1.090
 PGW  C5   C6    single  1.523  0.020  1.523
 PGW  C5   H5    single  0.970  0.020  1.090
 PGW  C5   H5A   single  0.970  0.020  1.090
 PGW  C06  C07   single  1.533  0.020  1.533
 PGW  C06  H06   single  0.970  0.020  1.090
 PGW  C06  H06A  single  0.970  0.020  1.090
 PGW  C6   C7    single  1.523  0.020  1.523
 PGW  C6   H6    single  0.970  0.020  1.090
 PGW  C6   H6A   single  0.970  0.020  1.090
 PGW  C07  H07   single  0.970  0.020  1.090
 PGW  C07  H07A  single  0.970  0.020  1.090
 PGW  C7   C8    single  1.528  0.020  1.528
 PGW  C7   H7    single  0.970  0.020  1.090
 PGW  C7   H7A   single  0.970  0.020  1.090
 PGW  C08  C07   single  1.526  0.020  1.526
 PGW  C08  H08   single  0.970  0.020  1.090
 PGW  C08  H08A  single  0.970  0.020  1.090
 PGW  C8   C9    single  1.499  0.020  1.499
 PGW  C8   H8    single  0.970  0.020  1.090
 PGW  C8   H8A   single  0.970  0.020  1.090
 PGW  C09  C08   single  1.526  0.020  1.526
 PGW  C09  C11   single  1.528  0.020  1.528
 PGW  C09  H09   single  0.970  0.020  1.090
 PGW  C09  H09A  single  0.970  0.020  1.090
 PGW  C9   C10   double  1.332  0.020  1.332
 PGW  C10  C06   single  1.497  0.020  1.497
 PGW  C11  H11   single  0.970  0.020  1.090
 PGW  C11  H11A  single  0.970  0.020  1.090
 PGW  O11  C03   single  1.425  0.020  1.425
 PGW  C12  C11   single  1.527  0.020  1.527
 PGW  C12  H12   single  0.970  0.020  1.090
 PGW  C12  H12A  single  0.970  0.020  1.090
 PGW  O12  P     single  1.592  0.020  1.592
 PGW  C13  C12   single  1.524  0.020  1.524
 PGW  C13  C14   single  1.523  0.020  1.523
 PGW  C13  H13   single  0.970  0.020  1.090
 PGW  C13  H13A  single  0.970  0.020  1.090
 PGW  O13  HO13  single  0.850  0.020  0.980
 PGW  C14  H14   single  0.970  0.020  1.090
 PGW  C14  H14A  single  0.970  0.020  1.090
 PGW  C14  H14B  single  0.970  0.020  1.090
 PGW  O14  P     double  1.471  0.020  1.471
 PGW  C15  C16   single  1.527  0.020  1.527
 PGW  C15  H15   single  0.970  0.020  1.090
 PGW  C15  H15A  single  0.970  0.020  1.090
 PGW  C16  H16   single  0.970  0.020  1.090
 PGW  C16  H16A  single  0.970  0.020  1.090
 PGW  C17  C16   single  1.526  0.020  1.526
 PGW  C17  C18   single  1.527  0.020  1.527
 PGW  C17  H17   single  0.970  0.020  1.090
 PGW  C17  H17A  single  0.970  0.020  1.090
 PGW  C18  C28   single  1.526  0.020  1.526
 PGW  C18  H18   single  0.970  0.020  1.090
 PGW  C18  H18A  single  0.970  0.020  1.090
 PGW  C19  O03   single  1.331  0.020  1.331
 PGW  C19  C20   single  1.503  0.020  1.503
 PGW  C20  C21   single  1.532  0.020  1.532
 PGW  C20  H20   single  0.970  0.020  1.090
 PGW  C20  H20A  single  0.970  0.020  1.090
 PGW  C21  C22   single  1.523  0.020  1.523
 PGW  C21  H21   single  0.970  0.020  1.090
 PGW  C21  H21A  single  0.970  0.020  1.090
 PGW  C22  C23   single  1.523  0.020  1.523
 PGW  C22  H22   single  0.970  0.020  1.090
 PGW  C22  H22A  single  0.970  0.020  1.090
 PGW  C23  C24   single  1.523  0.020  1.523
 PGW  C23  H23   single  0.970  0.020  1.090
 PGW  C23  H23A  single  0.970  0.020  1.090
 PGW  C24  C25   single  1.524  0.020  1.524
 PGW  C24  H24   single  0.970  0.020  1.090
 PGW  C24  H24A  single  0.970  0.020  1.090
 PGW  C25  C26   single  1.524  0.020  1.524
 PGW  C25  H25   single  0.970  0.020  1.090
 PGW  C25  H25A  single  0.970  0.020  1.090
 PGW  C26  C27   single  1.524  0.020  1.524
 PGW  C26  H26   single  0.970  0.020  1.090
 PGW  C26  H26A  single  0.970  0.020  1.090
 PGW  C27  C15   single  1.525  0.020  1.525
 PGW  C27  H27   single  0.970  0.020  1.090
 PGW  C27  H27A  single  0.970  0.020  1.090
 PGW  C28  H28   single  0.970  0.020  1.090
 PGW  C28  H28A  single  0.970  0.020  1.090
 PGW  C29  H29   single  0.970  0.020  1.090
 PGW  C29  H29A  single  0.970  0.020  1.090
 PGW  C29  H29B  single  0.970  0.020  1.090
 PGW  C30  C28   single  1.526  0.020  1.526
 PGW  C30  C29   single  1.524  0.020  1.524
 PGW  C30  H30   single  0.970  0.020  1.090
 PGW  C30  H30A  single  0.970  0.020  1.090
 PGW  C9   H9    single  0.930  0.020  1.080
 PGW  C10  H10   single  0.930  0.020  1.080

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
 PGW  HADA  CAD  HAD   107.04  3.000
 PGW  HADA  CAD  C05   108.47  3.000
 PGW  HAD   CAD  C05   109.28  3.000
 PGW  HADA  CAD  OAE   111.65  3.000
 PGW  HAD   CAD  OAE   112.00  3.000
 PGW  C05   CAD  OAE   108.32  3.000
 PGW  HOAE  OAE  CAD   108.70  3.000
 PGW  HOAF  OAF  C05   107.94  3.000
 PGW  O14   P    O13   110.84  3.000
 PGW  O14   P    O12   117.79  3.000
 PGW  O13   P    O12   106.54  3.000
 PGW  O14   P    O11   111.52  3.000
 PGW  O12   P    O11   101.38  3.000
 PGW  O13   P    O11   108.03  3.000
 PGW  H01A  C01  H01   108.41  3.000
 PGW  H01A  C01  O03   110.60  3.000
 PGW  H01   C01  O03   110.87  3.000
 PGW  H01A  C01  C02   109.97  3.000
 PGW  H01   C01  C02   110.73  3.000
 PGW  O03   C01  C02   106.26  3.000
 PGW  C02   O01  C1    120.05  3.000
 PGW  H02   C02  C03   109.68  3.000
 PGW  C03   C02  O01   106.67  3.000
 PGW  H02   C02  O01   110.87  3.000
 PGW  C03   C02  C01   112.48  3.000
 PGW  H02   C02  C01   109.81  3.000
 PGW  O01   C02  C01   107.27  3.000
 PGW  H2A   C2   H2    108.10  3.000
 PGW  H2A   C2   C3    109.62  3.000
 PGW  H2    C2   C3    109.81  3.000
 PGW  H2A   C2   C1    110.48  3.000
 PGW  H2    C2   C1    108.52  3.000
 PGW  C3    C2   C1    110.27  3.000
 PGW  H03A  C03  H03   108.52  3.000
 PGW  H03A  C03  O11   110.93  3.000
 PGW  H03   C03  O11   110.54  3.000
 PGW  O11   C03  C02   107.37  3.000
 PGW  H03A  C03  C02   110.37  3.000
 PGW  H03   C03  C02   109.10  3.000
 PGW  H3A   C3   H3    106.66  3.000
 PGW  H3A   C3   C4    109.55  3.000
 PGW  H3    C3   C4    109.40  3.000
 PGW  H3A   C3   C2    109.35  3.000
 PGW  H3    C3   C2    109.64  3.000
 PGW  C4    C3   C2    112.09  3.000
 PGW  H04A  C04  H04   108.35  3.000
 PGW  H04A  C04  O12   110.08  3.000
 PGW  H04   C04  O12   109.61  3.000
 PGW  H04A  C04  C05   111.13  3.000
 PGW  H04   C04  C05   109.80  3.000
 PGW  O12   C04  C05   107.86  3.000
 PGW  H4A   C4   H4    106.24  3.000
 PGW  H4A   C4   C5    109.62  3.000
 PGW  H4    C4   C5    109.45  3.000
 PGW  H4A   C4   C3    109.36  3.000
 PGW  H4    C4   C3    109.49  3.000
 PGW  C5    C4   C3    112.48  3.000
 PGW  H05   C05  C04   108.06  3.000
 PGW  H05   C05  OAF   106.64  3.000
 PGW  C04   C05  OAF   111.84  3.000
 PGW  H05   C05  CAD   107.04  3.000
 PGW  C04   C05  CAD   110.79  3.000
 PGW  OAF   C05  CAD   112.18  3.000
 PGW  H5A   C5   H5    106.05  3.000
 PGW  H5A   C5   C6    109.45  3.000
 PGW  H5    C5   C6    109.24  3.000
 PGW  H5A   C5   C4    109.20  3.000
 PGW  H5    C5   C4    109.34  3.000
 PGW  C6    C5   C4    113.30  3.000
 PGW  H06A  C06  H06   106.20  3.000
 PGW  H06A  C06  C10   109.18  3.000
 PGW  H06   C06  C10   111.39  3.000
 PGW  C10   C06  C07   111.62  3.000
 PGW  H06A  C06  C07   107.90  3.000
 PGW  H06   C06  C07   110.34  3.000
 PGW  H6A   C6   H6    106.06  3.000
 PGW  H6A   C6   C7    109.58  3.000
 PGW  H6    C6   C7    109.20  3.000
 PGW  H6A   C6   C5    109.37  3.000
 PGW  H6    C6   C5    109.51  3.000
 PGW  C7    C6   C5    112.89  3.000
 PGW  H07A  C07  H07   105.88  3.000
 PGW  H07A  C07  C08   110.12  3.000
 PGW  H07   C07  C08   108.47  3.000
 PGW  C08   C07  C06   114.38  3.000
 PGW  H07A  C07  C06   109.00  3.000
 PGW  H07   C07  C06   108.65  3.000
 PGW  H7A   C7   H7    106.12  3.000
 PGW  H7A   C7   C8    109.47  3.000
 PGW  H7    C7   C8    109.03  3.000
 PGW  H7A   C7   C6    109.33  3.000
 PGW  H7    C7   C6    109.51  3.000
 PGW  C8    C7   C6    113.15  3.000
 PGW  H08A  C08  H08   105.65  3.000
 PGW  H08A  C08  C09   109.63  3.000
 PGW  H08   C08  C09   108.47  3.000
 PGW  C09   C08  C07   115.22  3.000
 PGW  H08A  C08  C07   108.41  3.000
 PGW  H08   C08  C07   109.04  3.000
 PGW  H8A   C8   H8    106.02  3.000
 PGW  H8A   C8   C9    109.60  3.000
 PGW  H8    C8   C9    110.99  3.000
 PGW  H8A   C8   C7    108.56  3.000
 PGW  H8    C8   C7    109.52  3.000
 PGW  C9    C8   C7    111.95  3.000
 PGW  H09A  C09  H09   105.19  3.000
 PGW  H09A  C09  C11   109.78  3.000
 PGW  H09   C09  C11   108.49  3.000
 PGW  H09A  C09  C08   108.34  3.000
 PGW  H09   C09  C08   109.63  3.000
 PGW  C11   C09  C08   114.97  3.000
 PGW  H9    C9   C10   117.15  3.000
 PGW  H9    C9   C8    114.91  3.000
 PGW  C10   C9   C8    127.94  3.000
 PGW  H10   C10  C9    117.15  3.000
 PGW  H10   C10  C06   114.63  3.000
 PGW  C9    C10  C06   128.18  3.000
 PGW  H11A  C11  H11   105.61  3.000
 PGW  H11A  C11  C12   108.95  3.000
 PGW  H11   C11  C12   108.61  3.000
 PGW  C12   C11  C09   115.20  3.000
 PGW  H11A  C11  C09   108.59  3.000
 PGW  H11   C11  C09   109.45  3.000
 PGW  C03   O11  P     123.70  3.000
 PGW  H12A  C12  H12   105.67  3.000
 PGW  H12A  C12  C13   108.81  3.000
 PGW  H12   C12  C13   109.31  3.000
 PGW  C13   C12  C11   114.26  3.000
 PGW  H12A  C12  C11   108.44  3.000
 PGW  H12   C12  C11   109.98  3.000
 PGW  C04   O12  P     120.88  3.000
 PGW  H13A  C13  H13   106.13  3.000
 PGW  H13A  C13  C14   109.10  3.000
 PGW  H13   C13  C14   109.63  3.000
 PGW  H13A  C13  C12   110.04  3.000
 PGW  H13   C13  C12   109.22  3.000
 PGW  C14   C13  C12   112.52  3.000
 PGW  HO13  O13  P     117.77  3.000
 PGW  H14B  C14  H14A  107.48  3.000
 PGW  H14B  C14  H14   107.68  3.000
 PGW  H14A  C14  H14   107.50  3.000
 PGW  H14B  C14  C13   111.21  3.000
 PGW  H14A  C14  C13   111.11  3.000
 PGW  H14   C14  C13   111.65  3.000
 PGW  H15A  C15  H15   105.95  3.000
 PGW  H15A  C15  C27   108.70  3.000
 PGW  H15   C15  C27   109.44  3.000
 PGW  C27   C15  C16   114.15  3.000
 PGW  H15A  C15  C16   108.99  3.000
 PGW  H15   C15  C16   109.27  3.000
 PGW  H16A  C16  H16   105.87  3.000
 PGW  H16A  C16  C17   108.44  3.000
 PGW  H16   C16  C17   110.18  3.000
 PGW  C17   C16  C15   113.95  3.000
 PGW  H16A  C16  C15   109.00  3.000
 PGW  H16   C16  C15   109.09  3.000
 PGW  H17A  C17  H17   105.90  3.000
 PGW  H17A  C17  C18   108.90  3.000
 PGW  H17   C17  C18   109.14  3.000
 PGW  H17A  C17  C16   110.22  3.000
 PGW  H17   C17  C16   108.47  3.000
 PGW  C18   C17  C16   113.90  3.000
 PGW  H18A  C18  H18   105.91  3.000
 PGW  H18A  C18  C28   108.39  3.000
 PGW  H18   C18  C28   110.19  3.000
 PGW  H18A  C18  C17   109.05  3.000
 PGW  H18   C18  C17   109.18  3.000
 PGW  C28   C18  C17   113.81  3.000
 PGW  C20   C19  O04   125.65  3.000
 PGW  C20   C19  O03   111.38  3.000
 PGW  O04   C19  O03   122.97  3.000
 PGW  H20A  C20  H20   107.54  3.000
 PGW  H20A  C20  C21   110.04  3.000
 PGW  H20   C20  C21   109.38  3.000
 PGW  H20A  C20  C19   108.23  3.000
 PGW  H20   C20  C19   108.82  3.000
 PGW  C21   C20  C19   112.68  3.000
 PGW  H21A  C21  H21   106.73  3.000
 PGW  H21A  C21  C22   109.43  3.000
 PGW  H21   C21  C22   109.62  3.000
 PGW  H21A  C21  C20   109.93  3.000
 PGW  H21   C21  C20   109.36  3.000
 PGW  C22   C21  C20   111.64  3.000
 PGW  H22A  C22  H22   106.17  3.000
 PGW  H22A  C22  C23   109.35  3.000
 PGW  H22   C22  C23   109.43  3.000
 PGW  H22A  C22  C21   109.44  3.000
 PGW  H22   C22  C21   109.19  3.000
 PGW  C23   C22  C21   113.03  3.000
 PGW  H23A  C23  H23   106.11  3.000
 PGW  H23A  C23  C24   109.34  3.000
 PGW  H23   C23  C24   109.45  3.000
 PGW  H23A  C23  C22   109.44  3.000
 PGW  H23   C23  C22   109.28  3.000
 PGW  C24   C23  C22   112.99  3.000
 PGW  H24A  C24  H24   106.02  3.000
 PGW  H24A  C24  C25   109.29  3.000
 PGW  H24   C24  C25   109.31  3.000
 PGW  H24A  C24  C23   109.31  3.000
 PGW  H24   C24  C23   109.26  3.000
 PGW  C25   C24  C23   113.38  3.000
 PGW  H25A  C25  H25   106.02  3.000
 PGW  H25A  C25  C26   109.28  3.000
 PGW  H25   C25  C26   109.37  3.000
 PGW  H25A  C25  C24   109.38  3.000
 PGW  H25   C25  C24   109.28  3.000
 PGW  C26   C25  C24   113.25  3.000
 PGW  H26A  C26  H26   105.99  3.000
 PGW  H26A  C26  C27   109.25  3.000
 PGW  H26   C26  C27   109.37  3.000
 PGW  H26A  C26  C25   109.32  3.000
 PGW  H26   C26  C25   109.30  3.000
 PGW  C27   C26  C25   113.35  3.000
 PGW  H27A  C27  H27   105.97  3.000
 PGW  H27A  C27  C26   109.41  3.000
 PGW  H27   C27  C26   108.99  3.000
 PGW  H27A  C27  C15   109.03  3.000
 PGW  H27   C27  C15   110.05  3.000
 PGW  C26   C27  C15   113.13  3.000
 PGW  H28A  C28  H28   105.89  3.000
 PGW  H28A  C28  C30   109.03  3.000
 PGW  H28   C28  C30   109.10  3.000
 PGW  C30   C28  C18   113.90  3.000
 PGW  H28A  C28  C18   110.20  3.000
 PGW  H28   C28  C18   108.40  3.000
 PGW  H29B  C29  H29A  107.45  3.000
 PGW  H29B  C29  H29   107.41  3.000
 PGW  H29A  C29  H29   107.67  3.000
 PGW  H29B  C29  C30   112.00  3.000
 PGW  H29A  C29  C30   110.85  3.000
 PGW  H29   C29  C30   111.25  3.000
 PGW  H30A  C30  H30   106.00  3.000
 PGW  H30A  C30  C29   108.90  3.000
 PGW  H30   C30  C29   109.56  3.000
 PGW  H30A  C30  C28   108.99  3.000
 PGW  H30   C30  C28   109.26  3.000
 PGW  C29   C30  C28   113.83  3.000
 PGW  C19   O03  C01   118.21  3.000
 PGW  O02   C1   C2    125.01  3.000
 PGW  O02   C1   O01   123.67  3.000
 PGW  C2    C1   O01   111.25  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
 PGW  Var_01  C8   C9   C10  C06     2.96   0.0  2
 PGW  Var_02  C02  C03  O11  P    -179.93  30.0  3
 PGW  Var_03  C05  C04  O12  P    -166.22  30.0  1
 PGW  Var_04  O04  C19  O03  C01     0.32  30.0  1
 PGW  Var_05  C4   C3   C2   C1   -179.92  30.0  3
 PGW  Var_06  C3   C2   C1   O01    85.84  30.0  3
 PGW  Var_07  C2   C1   O01  C02  -175.93  30.0  3
 PGW  Var_08  C5   C4   C3   C2   -178.49  30.0  3
 PGW  Var_09  O13  P    O11  C03   -53.65  30.0  1
 PGW  Var_10  C6   C5   C4   C3   -178.10  30.0  3
 PGW  Var_11  C21  C20  C19  O03   -66.62  30.0  3
 PGW  Var_12  C7   C6   C5   C4   -176.98  30.0  3
 PGW  Var_13  C8   C7   C6   C5   -176.34  30.0  3
 PGW  Var_14  C09  C08  C07  C06   -60.39  30.0  2
 PGW  Var_15  C9   C8   C7   C6   -176.44  30.0  3
 PGW  Var_16  C9   C10  C06  C07   121.92  30.0  1
 PGW  Var_17  C11  C09  C08  C07   -57.36  30.0  1
 PGW  Var_18  C10  C9   C8   C7    137.85  30.0  3
 PGW  Var_19  C10  C06  C07  C08   -57.36  30.0  2
 PGW  Var_20  C12  C11  C09  C08   -55.50  30.0  3
 PGW  Var_21  C13  C12  C11  C09   -60.09  30.0  1
 PGW  Var_22  C14  C13  C12  C11  -175.57  30.0  2
 PGW  Var_23  C18  C17  C16  C15  -178.21  30.0  1
 PGW  Var_24  C25  C26  C27  C15   178.89  30.0  1
 PGW  Var_25  C26  C27  C15  C16  -179.73  30.0  3
 PGW  Var_26  C28  C18  C17  C16   -70.01  30.0  3
 PGW  Var_27  C27  C15  C16  C17   -68.79  30.0  1
 PGW  Var_28  C30  C28  C18  C17  -176.63  30.0  3
 PGW  Var_29  C29  C30  C28  C18   -67.89  30.0  2
 PGW  Var_30  C22  C21  C20  C19   179.87  30.0  3
 PGW  Var_31  C23  C22  C21  C20   177.97  30.0  3
 PGW  Var_32  C24  C23  C22  C21   178.73  30.0  3
 PGW  Var_33  C25  C24  C23  C22   179.09  30.0  3
 PGW  Var_34  C26  C25  C24  C23   179.36  30.0  3
 PGW  Var_35  C27  C26  C25  C24   179.23  30.0  3
 PGW  Var_36  H14  C14  C13  C12  -179.48  30.0  3
 PGW  Var_37  H01  C01  O03  C19   -62.86  30.0  2
 PGW  Var_38  H29  C29  C30  C28  -178.27  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
 PGW  chir_02  C02  C01  O01  C03  negativ
 PGW  chir_03  C05  CAD  OAF  C04  positiv
 PGW  chir_04  P    O11  O12  O14  both

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
 PGW  plan-1  O01  0.020
 PGW  plan-1  C2   0.020
 PGW  plan-1  O02  0.020
 PGW  plan-1  C1   0.020
 PGW  plan-2  O04  0.020
 PGW  plan-2  C19  0.020
 PGW  plan-2  C20  0.020
 PGW  plan-2  O03  0.020
 PGW  plan-3  C06  0.020
 PGW  plan-3  C8   0.020
 PGW  plan-3  C9   0.020
 PGW  plan-3  C10  0.020
 PGW  plan-3  H9   0.020
 PGW  plan-3  H10  0.020

