# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 21:17:15 2020
#   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  127  51  .  2021-08-19  2021-08-19  
;
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  -0.147   -1.4443   -0.4981  -1.9959
 PGW  OAE   O  OH1    0  -0.668   -2.6517   -1.2145  -2.1083
 PGW  OAF   O  OH1    0  -0.717   -2.6515    1.5121  -1.5569
 PGW  P     P  P      0   1.405   -0.5980    3.9076  -0.1452
 PGW  C01   C  CH2    0  -0.232   -0.1557    3.5811   4.1458
 PGW  O01   O  O2     0  -0.466    1.4316    3.4991   2.3924
 PGW  C02   C  CH1    0  -0.002    0.5957    4.4006   3.1161
 PGW  C2    C  CH2    0  -0.583    3.2210    2.8642   1.0316
 PGW  O02   O  O      0  -0.458    2.9457    5.0810   1.9362
 PGW  C03   C  CH2    0  -0.213   -0.2741    5.2129   2.1689
 PGW  C3    C  CH2    0  -0.419    4.6103    3.2324   0.5369
 PGW  C04   C  CH2    0  -0.218   -0.3077    1.3835  -0.8555
 PGW  C4    C  CH2    0  -0.414    5.2859    2.0604  -0.1633
 PGW  O04   O  O      0  -0.459   -2.8604    3.6921   3.8293
 PGW  C05   C  CH1    0   0.009   -1.6446    0.6744  -1.0517
 PGW  C5    C  CH2    0  -0.413    6.6940    2.3827  -0.6481
 PGW  C06   C  CH2    0  -0.490   12.0811   -0.9646  -1.1125
 PGW  C6    C  CH2    0  -0.413    7.3803    1.1947  -1.3094
 PGW  C07   C  CH2    0  -0.410   12.5815   -2.3246  -1.6020
 PGW  C7    C  CH2    0  -0.411    8.8170    1.4835  -1.7271
 PGW  C08   C  CH2    0  -0.413   12.6228   -3.3739  -0.4984
 PGW  C8    C  CH2    0  -0.490    9.4968    0.2776  -2.3780
 PGW  C09   C  CH2    0  -0.411   13.1282   -4.7291  -0.9766
 PGW  C9    C  C1     0  -0.213   10.9154    0.5626  -2.7634
 PGW  C10   C  C1     0  -0.215   12.0152    0.0474  -2.2144
 PGW  C11   C  CH2    0  -0.411   13.1179   -5.7947   0.1124
 PGW  O11   O  O2     0  -0.603   -1.0815    4.4188   1.3259
 PGW  C12   C  CH2    0  -0.406   13.6272   -7.1490  -0.3644
 PGW  O12   O  O2     0  -0.606   -0.3512    2.3282   0.2042
 PGW  C13   C  CH2    0  -0.418   13.5990   -8.2213   0.7180
 PGW  O13   O  OP    -1  -0.767    0.6754    4.5735  -0.5591
 PGW  C14   C  CH3    0  -0.663   14.1123   -9.5695   0.2313
 PGW  O14   O  O      0  -0.792   -1.8133    3.9865  -1.0415
 PGW  C15   C  CH2    0  -0.412  -11.1158   -3.4274  -0.4794
 PGW  C16   C  CH2    0  -0.411  -12.5244   -3.8406  -0.0693
 PGW  C17   C  CH2    0  -0.411  -13.2576   -4.6503  -1.1308
 PGW  C18   C  CH2    0  -0.411  -14.6526   -5.0840  -0.6971
 PGW  C19   C  C      0   0.630   -2.2547    2.7533   3.3770
 PGW  C20   C  CH2    0  -0.604   -2.8565    1.6553   2.5490
 PGW  C21   C  CH2    0  -0.415   -4.3694    1.5526   2.6385
 PGW  C22   C  CH2    0  -0.421   -4.9037    0.4687   1.7099
 PGW  C23   C  CH2    0  -0.412   -6.4113    0.2852   1.8186
 PGW  C24   C  CH2    0  -0.411   -6.9584   -0.8003   0.8996
 PGW  C25   C  CH2    0  -0.412   -8.4383   -1.0788   1.1277
 PGW  C26   C  CH2    0  -0.413   -9.0243   -2.1147   0.1758
 PGW  C27   C  CH2    0  -0.412  -10.4598   -2.4877   0.5246
 PGW  C28   C  CH2    0  -0.406  -15.4200   -5.8255  -1.7843
 PGW  C29   C  CH3    0  -0.663  -17.5757   -6.9926  -2.4461
 PGW  C30   C  CH2    0  -0.418  -16.8127   -6.2641  -1.3484
 PGW  HAD   H  HCH2   0   0.188   -0.6391   -1.1307  -1.5994
 PGW  HADA  H  HCH2   0   0.187   -1.1063   -0.1214  -2.9720
 PGW  HOAE  H  HOH1   0   0.451   -2.4977   -1.9547  -2.7017
 PGW  HOAF  H  HOH1   0   0.449   -2.4272    2.4502  -1.3578
 PGW  H01   H  HCH2   0   0.264    0.5573    3.0748   4.7974
 PGW  H01A  H  HCH2   0   0.250   -0.7556    4.2509   4.7626
 PGW  H02   H  HCH1   0   0.259    1.2005    5.1151   3.6855
 PGW  H2    H  HCH2   0   0.259    3.2581    1.9625   1.6497
 PGW  H2A   H  HCH2   0   0.280    2.5672    2.6202   0.1894
 PGW  H03   H  HCH2   0   0.244   -0.9420    5.8310   2.7735
 PGW  H03A  H  HCH2   0   0.245    0.3560    5.8889   1.5880
 PGW  H3    H  HCH2   0   0.223    4.5476    4.0822  -0.1479
 PGW  H3A   H  HCH2   0   0.220    5.2305    3.5565   1.3776
 PGW  H04   H  HCH2   0   0.229    0.4521    0.6445  -0.5899
 PGW  H04A  H  HCH2   0   0.214    0.0145    1.8408  -1.7995
 PGW  H4    H  HCH2   0   0.211    5.3297    1.2075   0.5227
 PGW  H4A   H  HCH2   0   0.211    4.6740    1.7357  -1.0123
 PGW  H05   H  HCH1   0   0.188   -1.9407    0.2648  -0.0715
 PGW  H5    H  HCH2   0   0.210    6.6552    3.2215  -1.3512
 PGW  H5A   H  HCH2   0   0.208    7.2975    2.7239   0.2006
 PGW  H06   H  HCH2   0   0.226   11.1048   -1.0869  -0.6376
 PGW  H06A  H  HCH2   0   0.228   12.7564   -0.6009  -0.3304
 PGW  H6    H  HCH2   0   0.208    7.3747    0.3450  -0.6177
 PGW  H6A   H  HCH2   0   0.210    6.8014    0.8784  -2.1843
 PGW  H07   H  HCH2   0   0.214   11.9323   -2.6733  -2.4118
 PGW  H07A  H  HCH2   0   0.212   13.5792   -2.2106  -2.0394
 PGW  H7    H  HCH2   0   0.213    8.8371    2.3320  -2.4192
 PGW  H7A   H  HCH2   0   0.214    9.3952    1.7897  -0.8492
 PGW  H08   H  HCH2   0   0.209   13.2556   -3.0184   0.3225
 PGW  H08A  H  HCH2   0   0.208   11.6181   -3.4893  -0.0766
 PGW  H8    H  HCH2   0   0.227    9.4405   -0.5779  -1.7008
 PGW  H8A   H  HCH2   0   0.228    8.9320   -0.0039  -3.2734
 PGW  H09   H  HCH2   0   0.207   12.5151   -5.0677  -1.8194
 PGW  H09A  H  HCH2   0   0.207   14.1454   -4.6195  -1.3685
 PGW  H11   H  HCH2   0   0.206   13.7251   -5.4563   0.9596
 PGW  H11A  H  HCH2   0   0.206   12.0983   -5.9062   0.4977
 PGW  H12   H  HCH2   0   0.205   13.0276   -7.4819  -1.2193
 PGW  H12A  H  HCH2   0   0.205   14.6512   -7.0407  -0.7390
 PGW  H13   H  HCH2   0   0.210   14.1953   -7.8881   1.5733
 PGW  H13A  H  HCH2   0   0.209   12.5755   -8.3327   1.0894
 PGW  H14   H  HCH3   0   0.216   13.5185   -9.9364  -0.6081
 PGW  H14A  H  HCH3   0   0.215   15.1482   -9.5003  -0.1059
 PGW  H14B  H  HCH3   0   0.226   14.0712  -10.3231   1.0185
 PGW  H15   H  HCH2   0   0.206  -10.4962   -4.3214  -0.6081
 PGW  H15A  H  HCH2   0   0.205  -11.1504   -2.9387  -1.4596
 PGW  H16   H  HCH2   0   0.206  -12.4750   -4.4156   0.8621
 PGW  H16A  H  HCH2   0   0.205  -13.1093   -2.9433   0.1623
 PGW  H17   H  HCH2   0   0.206  -13.3321   -4.0543  -2.0472
 PGW  H17A  H  HCH2   0   0.206  -12.6679   -5.5355  -1.3938
 PGW  H18   H  HCH2   0   0.206  -14.5750   -5.7198   0.1918
 PGW  H18A  H  HCH2   0   0.205  -15.2254   -4.2021  -0.3883
 PGW  H20   H  HCH2   0   0.290   -2.5579    1.8491   1.5146
 PGW  H20A  H  HCH2   0   0.257   -2.3882    0.7033   2.8121
 PGW  H21   H  HCH2   0   0.221   -4.6691    1.3336   3.6675
 PGW  H21A  H  HCH2   0   0.222   -4.8257    2.5114   2.3795
 PGW  H22   H  HCH2   0   0.219   -4.6251    0.7071   0.6768
 PGW  H22A  H  HCH2   0   0.208   -4.4111   -0.4822   1.9421
 PGW  H23   H  HCH2   0   0.206   -6.6673    0.0410   2.8558
 PGW  H23A  H  HCH2   0   0.208   -6.9134    1.2338   1.5989
 PGW  H24   H  HCH2   0   0.208   -6.7894   -0.5146  -0.1444
 PGW  H24A  H  HCH2   0   0.205   -6.3920   -1.7253   1.0546
 PGW  H25   H  HCH2   0   0.205   -8.5812   -1.4149   2.1611
 PGW  H25A  H  HCH2   0   0.206   -9.0061   -0.1464   1.0350
 PGW  H26   H  HCH2   0   0.207   -8.9824   -1.7310  -0.8495
 PGW  H26A  H  HCH2   0   0.206   -8.4019   -3.0163   0.1868
 PGW  H27   H  HCH2   0   0.205  -11.0626   -1.5761   0.6016
 PGW  H27A  H  HCH2   0   0.206  -10.4777   -2.9447   1.5203
 PGW  H28   H  HCH2   0   0.205  -15.5033   -5.1835  -2.6683
 PGW  H28A  H  HCH2   0   0.205  -14.8469   -6.7040  -2.1022
 PGW  H29   H  HCH3   0   0.216  -17.0482   -7.8961  -2.7576
 PGW  H29A  H  HCH3   0   0.226  -18.5711   -7.2900  -2.1142
 PGW  H29B  H  HCH3   0   0.215  -17.6959   -6.3624  -3.3294
 PGW  H30   H  HCH2   0   0.210  -16.7292   -6.9119  -0.4703
 PGW  H30A  H  HCH2   0   0.209  -17.3822   -5.3874  -1.0237
 PGW  H9    H  H      0   0.227   11.0406    1.2870  -3.5644
 PGW  H10   H  H      0   0.227   12.9760    0.3656  -2.6110
 PGW  C1    C  C      0   0.622    2.5424    3.9517   1.8145
 PGW  O03   O  O2     0  -0.457   -0.9484    2.5582   3.5532

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  1.519  0.020  1.519
 PGW  CAD  HAD   single  0.970  0.020  1.090
 PGW  CAD  HADA  single  0.970  0.020  1.090
 PGW  OAE  CAD   single  1.408  0.020  1.408
 PGW  OAE  HOAE  single  0.850  0.020  0.980
 PGW  OAF  C05   single  1.404  0.020  1.404
 PGW  OAF  HOAF  single  0.850  0.020  0.980
 PGW  P    O13   deloc   1.495  0.020  1.495
 PGW  P    O11   single  1.631  0.020  1.631
 PGW  C01  O03   single  1.423  0.020  1.423
 PGW  C01  C02   single  1.515  0.020  1.515
 PGW  C01  H01   single  0.970  0.020  1.090
 PGW  C01  H01A  single  0.970  0.020  1.090
 PGW  C1   C2    single  1.502  0.020  1.502
 PGW  O01  C1    single  1.332  0.020  1.332
 PGW  C02  O01   single  1.427  0.020  1.427
 PGW  C02  H02   single  0.970  0.020  1.090
 PGW  C2   C3    single  1.520  0.020  1.520
 PGW  C2   H2    single  0.970  0.020  1.090
 PGW  C2   H2A   single  0.970  0.020  1.090
 PGW  O02  C1    double  1.205  0.020  1.205
 PGW  C03  C02   single  1.521  0.020  1.521
 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  1.526  0.020  1.526
 PGW  C04  O12   single  1.420  0.020  1.420
 PGW  C04  H04   single  0.970  0.020  1.090
 PGW  C04  H04A  single  0.970  0.020  1.090
 PGW  C4   C5    single  1.524  0.020  1.524
 PGW  C4   H4    single  0.970  0.020  1.090
 PGW  C4   H4A   single  0.970  0.020  1.090
 PGW  O04  C19   double  1.205  0.020  1.205
 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  1.530  0.020  1.530
 PGW  C06  H06   single  0.970  0.020  1.090
 PGW  C06  H06A  single  0.970  0.020  1.090
 PGW  C6   C7    single  1.524  0.020  1.524
 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  1.530  0.020  1.530
 PGW  C7   H7    single  0.970  0.020  1.090
 PGW  C7   H7A   single  0.970  0.020  1.090
 PGW  C08  C07   single  1.523  0.020  1.523
 PGW  C08  H08   single  0.970  0.020  1.090
 PGW  C08  H08A  single  0.970  0.020  1.090
 PGW  C8   C9    single  1.497  0.020  1.497
 PGW  C8   H8    single  0.970  0.020  1.090
 PGW  C8   H8A   single  0.970  0.020  1.090
 PGW  C09  C08   single  1.523  0.020  1.523
 PGW  C09  C11   single  1.524  0.020  1.524
 PGW  C09  H09   single  0.970  0.020  1.090
 PGW  C09  H09A  single  0.970  0.020  1.090
 PGW  C9   C10   double  1.333  0.020  1.333
 PGW  C10  C06   single  1.498  0.020  1.498
 PGW  C11  H11   single  0.970  0.020  1.090
 PGW  C11  H11A  single  0.970  0.020  1.090
 PGW  O11  C03   single  1.412  0.020  1.412
 PGW  C12  C11   single  1.523  0.020  1.523
 PGW  C12  H12   single  0.970  0.020  1.090
 PGW  C12  H12A  single  0.970  0.020  1.090
 PGW  O12  P     single  1.636  0.020  1.636
 PGW  C13  C12   single  1.524  0.020  1.524
 PGW  C13  C14   single  1.522  0.020  1.522
 PGW  C13  H13   single  0.970  0.020  1.090
 PGW  C13  H13A  single  0.970  0.020  1.090
 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     deloc   1.512  0.020  1.512
 PGW  C15  C16   single  1.524  0.020  1.524
 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  1.523  0.020  1.523
 PGW  C17  C18   single  1.524  0.020  1.524
 PGW  C17  H17   single  0.970  0.020  1.090
 PGW  C17  H17A  single  0.970  0.020  1.090
 PGW  C18  C28   single  1.523  0.020  1.523
 PGW  C18  H18   single  0.970  0.020  1.090
 PGW  C18  H18A  single  0.970  0.020  1.090
 PGW  C19  O03   single  1.332  0.020  1.332
 PGW  C19  C20   single  1.501  0.020  1.501
 PGW  C20  C21   single  1.519  0.020  1.519
 PGW  C20  H20   single  0.970  0.020  1.090
 PGW  C20  H20A  single  0.970  0.020  1.090
 PGW  C21  C22   single  1.524  0.020  1.524
 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  1.524  0.020  1.524
 PGW  C23  H23   single  0.970  0.020  1.090
 PGW  C23  H23A  single  0.970  0.020  1.090
 PGW  C24  C25   single  1.523  0.020  1.523
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 PGW  C30  C29   single  1.522  0.020  1.522
 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   107.01  3.000
 PGW  HADA  CAD  C05   109.14  3.000
 PGW  HAD   CAD  C05   108.48  3.000
 PGW  HADA  CAD  OAE   111.53  3.000
 PGW  HAD   CAD  OAE   111.37  3.000
 PGW  C05   CAD  OAE   109.22  3.000
 PGW  HOAE  OAE  CAD   107.67  3.000
 PGW  HOAF  OAF  C05   109.41  3.000
 PGW  O14   P    O13   119.81  3.000
 PGW  O14   P    O12   107.34  3.000
 PGW  O13   P    O12   111.13  3.000
 PGW  O14   P    O11   106.26  3.000
 PGW  O12   P    O11    98.90  3.000
 PGW  O13   P    O11   111.26  3.000
 PGW  H01A  C01  H01   107.87  3.000
 PGW  H01A  C01  O03   111.75  3.000
 PGW  H01   C01  O03   106.22  3.000
 PGW  H01A  C01  C02   108.96  3.000
 PGW  H01   C01  C02   109.45  3.000
 PGW  O03   C01  C02   112.45  3.000
 PGW  C02   O01  C1    119.61  3.000
 PGW  H02   C02  C03   106.92  3.000
 PGW  C03   C02  O01   110.90  3.000
 PGW  H02   C02  O01   110.63  3.000
 PGW  C03   C02  C01   115.36  3.000
 PGW  H02   C02  C01   105.85  3.000
 PGW  O01   C02  C01   107.06  3.000
 PGW  H2A   C2   H2    105.76  3.000
 PGW  H2A   C2   C3    110.48  3.000
 PGW  H2    C2   C3    110.65  3.000
 PGW  H2A   C2   C1    107.02  3.000
 PGW  H2    C2   C1    108.52  3.000
 PGW  C3    C2   C1    114.03  3.000
 PGW  H03A  C03  H03   107.28  3.000
 PGW  H03A  C03  O11   111.14  3.000
 PGW  H03   C03  O11   107.40  3.000
 PGW  O11   C03  C02   113.48  3.000
 PGW  H03A  C03  C02   109.39  3.000
 PGW  H03   C03  C02   107.89  3.000
 PGW  H3A   C3   H3    106.47  3.000
 PGW  H3A   C3   C4    109.26  3.000
 PGW  H3    C3   C4    109.61  3.000
 PGW  H3A   C3   C2    109.87  3.000
 PGW  H3    C3   C2    109.87  3.000
 PGW  C4    C3   C2    111.63  3.000
 PGW  H04A  C04  H04   106.67  3.000
 PGW  H04A  C04  O12   111.95  3.000
 PGW  H04   C04  O12   106.85  3.000
 PGW  H04A  C04  C05   109.89  3.000
 PGW  H04   C04  C05   109.03  3.000
 PGW  O12   C04  C05   112.22  3.000
 PGW  H4A   C4   H4    106.07  3.000
 PGW  H4A   C4   C5    109.40  3.000
 PGW  H4    C4   C5    109.09  3.000
 PGW  H4A   C4   C3    109.66  3.000
 PGW  H4    C4   C3    109.21  3.000
 PGW  C5    C4   C3    113.16  3.000
 PGW  H05   C05  C04   107.07  3.000
 PGW  H05   C05  OAF   110.42  3.000
 PGW  C04   C05  OAF   113.41  3.000
 PGW  H05   C05  CAD   107.53  3.000
 PGW  C04   C05  CAD   108.86  3.000
 PGW  OAF   C05  CAD   109.36  3.000
 PGW  H5A   C5   H5    106.15  3.000
 PGW  H5A   C5   C6    109.33  3.000
 PGW  H5    C5   C6    109.55  3.000
 PGW  H5A   C5   C4    109.17  3.000
 PGW  H5    C5   C4    109.49  3.000
 PGW  C6    C5   C4    112.93  3.000
 PGW  H06A  C06  H06   106.12  3.000
 PGW  H06A  C06  C10   109.16  3.000
 PGW  H06   C06  C10   110.87  3.000
 PGW  C10   C06  C07   112.32  3.000
 PGW  H06A  C06  C07   108.78  3.000
 PGW  H06   C06  C07   109.38  3.000
 PGW  H6A   C6   H6    106.12  3.000
 PGW  H6A   C6   C7    109.51  3.000
 PGW  H6    C6   C7    108.96  3.000
 PGW  H6A   C6   C5    109.50  3.000
 PGW  H6    C6   C5    109.18  3.000
 PGW  C7    C6   C5    113.33  3.000
 PGW  H07A  C07  H07   106.14  3.000
 PGW  H07A  C07  C08   109.65  3.000
 PGW  H07   C07  C08   109.42  3.000
 PGW  C08   C07  C06   112.92  3.000
 PGW  H07A  C07  C06   109.47  3.000
 PGW  H07   C07  C06   109.02  3.000
 PGW  H7A   C7   H7    106.28  3.000
 PGW  H7A   C7   C8    109.08  3.000
 PGW  H7    C7   C8    109.49  3.000
 PGW  H7A   C7   C6    109.34  3.000
 PGW  H7    C7   C6    109.72  3.000
 PGW  C8    C7   C6    112.72  3.000
 PGW  H08A  C08  H08   105.98  3.000
 PGW  H08A  C08  C09   109.35  3.000
 PGW  H08   C08  C09   109.40  3.000
 PGW  C09   C08  C07   113.22  3.000
 PGW  H08A  C08  C07   109.06  3.000
 PGW  H08   C08  C07   109.56  3.000
 PGW  H8A   C8   H8    106.19  3.000
 PGW  H8A   C8   C9    109.09  3.000
 PGW  H8    C8   C9    110.94  3.000
 PGW  H8A   C8   C7    108.74  3.000
 PGW  H8    C8   C7    109.31  3.000
 PGW  C9    C8   C7    112.36  3.000
 PGW  H09A  C09  H09   105.97  3.000
 PGW  H09A  C09  C11   109.38  3.000
 PGW  H09   C09  C11   109.26  3.000
 PGW  H09A  C09  C08   109.35  3.000
 PGW  H09   C09  C08   109.31  3.000
 PGW  C11   C09  C08   113.30  3.000
 PGW  H9    C9   C10   117.78  3.000
 PGW  H9    C9   C8    115.19  3.000
 PGW  C10   C9   C8    127.02  3.000
 PGW  H10   C10  C9    117.77  3.000
 PGW  H10   C10  C06   115.30  3.000
 PGW  C9    C10  C06   126.92  3.000
 PGW  H11A  C11  H11   105.97  3.000
 PGW  H11A  C11  C12   109.32  3.000
 PGW  H11   C11  C12   109.35  3.000
 PGW  C12   C11  C09   113.32  3.000
 PGW  H11A  C11  C09   109.19  3.000
 PGW  H11   C11  C09   109.44  3.000
 PGW  C03   O11  P     123.05  3.000
 PGW  H12A  C12  H12   105.94  3.000
 PGW  H12A  C12  C13   109.25  3.000
 PGW  H12   C12  C13   109.28  3.000
 PGW  C13   C12  C11   113.40  3.000
 PGW  H12A  C12  C11   109.37  3.000
 PGW  H12   C12  C11   109.35  3.000
 PGW  C04   O12  P     119.16  3.000
 PGW  H13A  C13  H13   105.98  3.000
 PGW  H13A  C13  C14   109.49  3.000
 PGW  H13   C13  C14   109.62  3.000
 PGW  H13A  C13  C12   109.26  3.000
 PGW  H13   C13  C12   109.31  3.000
 PGW  C14   C13  C12   112.95  3.000
 PGW  H14B  C14  H14A  107.61  3.000
 PGW  H14B  C14  H14   107.60  3.000
 PGW  H14A  C14  H14   107.46  3.000
 PGW  H14B  C14  C13   111.62  3.000
 PGW  H14A  C14  C13   111.25  3.000
 PGW  H14   C14  C13   111.10  3.000
 PGW  H15A  C15  H15   106.07  3.000
 PGW  H15A  C15  C27   109.15  3.000
 PGW  H15   C15  C27   109.71  3.000
 PGW  C27   C15  C16   112.82  3.000
 PGW  H15A  C15  C16   109.41  3.000
 PGW  H15   C15  C16   109.45  3.000
 PGW  H16A  C16  H16   105.90  3.000
 PGW  H16A  C16  C17   109.01  3.000
 PGW  H16   C16  C17   109.58  3.000
 PGW  C17   C16  C15   113.67  3.000
 PGW  H16A  C16  C15   109.16  3.000
 PGW  H16   C16  C15   109.23  3.000
 PGW  H17A  C17  H17   105.98  3.000
 PGW  H17A  C17  C18   109.34  3.000
 PGW  H17   C17  C18   109.31  3.000
 PGW  H17A  C17  C16   109.74  3.000
 PGW  H17   C17  C16   109.05  3.000
 PGW  C18   C17  C16   113.18  3.000
 PGW  H18A  C18  H18   105.99  3.000
 PGW  H18A  C18  C28   109.23  3.000
 PGW  H18   C18  C28   109.41  3.000
 PGW  H18A  C18  C17   109.25  3.000
 PGW  H18   C18  C17   109.34  3.000
 PGW  C28   C18  C17   113.36  3.000
 PGW  C20   C19  O04   125.11  3.000
 PGW  C20   C19  O03   111.03  3.000
 PGW  O04   C19  O03   123.86  3.000
 PGW  H20A  C20  H20   105.36  3.000
 PGW  H20A  C20  C21   110.71  3.000
 PGW  H20   C20  C21   109.85  3.000
 PGW  H20A  C20  C19   109.42  3.000
 PGW  H20   C20  C19   106.41  3.000
 PGW  C21   C20  C19   114.60  3.000
 PGW  H21A  C21  H21   106.51  3.000
 PGW  H21A  C21  C22   109.46  3.000
 PGW  H21   C21  C22   109.55  3.000
 PGW  H21A  C21  C20   110.03  3.000
 PGW  H21   C21  C20   109.99  3.000
 PGW  C22   C21  C20   111.18  3.000
 PGW  H22A  C22  H22   105.91  3.000
 PGW  H22A  C22  C23   108.99  3.000
 PGW  H22   C22  C23   110.19  3.000
 PGW  H22A  C22  C21   109.30  3.000
 PGW  H22   C22  C21   109.29  3.000
 PGW  C23   C22  C21   112.91  3.000
 PGW  H23A  C23  H23   106.01  3.000
 PGW  H23A  C23  C24   109.35  3.000
 PGW  H23   C23  C24   109.16  3.000
 PGW  H23A  C23  C22   109.58  3.000
 PGW  H23   C23  C22   109.01  3.000
 PGW  C24   C23  C22   113.47  3.000
 PGW  H24A  C24  H24   105.98  3.000
 PGW  H24A  C24  C25   109.07  3.000
 PGW  H24   C24  C25   109.90  3.000
 PGW  H24A  C24  C23   109.30  3.000
 PGW  H24   C24  C23   109.49  3.000
 PGW  C25   C24  C23   112.88  3.000
 PGW  H25A  C25  H25   105.85  3.000
 PGW  H25A  C25  C26   109.05  3.000
 PGW  H25   C25  C26   109.29  3.000
 PGW  H25A  C25  C24   109.59  3.000
 PGW  H25   C25  C24   108.90  3.000
 PGW  C26   C25  C24   113.85  3.000
 PGW  H26A  C26  H26   106.02  3.000
 PGW  H26A  C26  C27   109.36  3.000
 PGW  H26   C26  C27   109.64  3.000
 PGW  H26A  C26  C25   109.55  3.000
 PGW  H26   C26  C25   109.38  3.000
 PGW  C27   C26  C25   112.69  3.000
 PGW  H27A  C27  H27   105.91  3.000
 PGW  H27A  C27  C26   109.00  3.000
 PGW  H27   C27  C26   109.32  3.000
 PGW  H27A  C27  C15   109.55  3.000
 PGW  H27   C27  C15   108.82  3.000
 PGW  C26   C27  C15   113.94  3.000
 PGW  H28A  C28  H28   105.99  3.000
 PGW  H28A  C28  C30   109.28  3.000
 PGW  H28   C28  C30   109.26  3.000
 PGW  C30   C28  C18   113.35  3.000
 PGW  H28A  C28  C18   109.50  3.000
 PGW  H28   C28  C18   109.21  3.000
 PGW  H29B  C29  H29A  107.65  3.000
 PGW  H29B  C29  H29   107.46  3.000
 PGW  H29A  C29  H29   107.59  3.000
 PGW  H29B  C29  C30   111.24  3.000
 PGW  H29A  C29  C30   111.62  3.000
 PGW  H29   C29  C30   111.07  3.000
 PGW  H30A  C30  H30   106.01  3.000
 PGW  H30A  C30  C29   109.65  3.000
 PGW  H30   C30  C29   109.48  3.000
 PGW  H30A  C30  C28   109.26  3.000
 PGW  H30   C30  C28   109.28  3.000
 PGW  C29   C30  C28   112.93  3.000
 PGW  O02   C1   C2    125.44  3.000
 PGW  O02   C1   O01   123.63  3.000
 PGW  C2    C1   O01   110.92  3.000
 PGW  C19   O03  C01   119.73  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     1.91   0.0  2
 PGW  Var_02  C02  C03  O11  P     -90.55  30.0  3
 PGW  Var_03  C05  C04  O12  P     -97.44  30.0  2
 PGW  Var_04  O04  C19  O03  C01    -9.00  30.0  1
 PGW  Var_05  C4   C3   C2   C1    175.99  30.0  3
 PGW  Var_06  C3   C2   C1   O01  -170.23  30.0  3
 PGW  Var_07  C2   C1   O01  C02  -176.15  30.0  3
 PGW  Var_08  C5   C4   C3   C2   -178.79  30.0  3
 PGW  Var_09  O13  P    O11  C03    -9.70  30.0  2
 PGW  Var_10  C6   C5   C4   C3    178.25  30.0  3
 PGW  Var_11  C21  C20  C19  O03   162.49  30.0  3
 PGW  Var_12  C7   C6   C5   C4   -176.75  30.0  3
 PGW  Var_13  C8   C7   C6   C5    179.48  30.0  3
 PGW  Var_14  C09  C08  C07  C06  -179.65  30.0  1
 PGW  Var_15  C9   C8   C7   C6   -178.99  30.0  3
 PGW  Var_16  C9   C10  C06  C07   110.06  30.0  1
 PGW  Var_17  C11  C09  C08  C07  -177.71  30.0  2
 PGW  Var_18  C10  C9   C8   C7    111.21  30.0  3
 PGW  Var_19  C10  C06  C07  C08  -178.64  30.0  1
 PGW  Var_20  C12  C11  C09  C08  -179.83  30.0  3
 PGW  Var_21  C13  C12  C11  C09  -179.18  30.0  1
 PGW  Var_22  C14  C13  C12  C11  -179.90  30.0  1
 PGW  Var_23  C18  C17  C16  C15   178.71  30.0  1
 PGW  Var_24  C25  C26  C27  C15   174.86  30.0  1
 PGW  Var_25  C26  C27  C15  C16   177.04  30.0  2
 PGW  Var_26  C28  C18  C17  C16   176.71  30.0  3
 PGW  Var_27  C27  C15  C16  C17   173.44  30.0  1
 PGW  Var_28  C30  C28  C18  C17   179.76  30.0  3
 PGW  Var_29  C29  C30  C28  C18   179.47  30.0  1
 PGW  Var_30  C22  C21  C20  C19   176.76  30.0  3
 PGW  Var_31  C23  C22  C21  C20   177.18  30.0  3
 PGW  Var_32  C24  C23  C22  C21  -179.75  30.0  3
 PGW  Var_33  C25  C24  C23  C22   173.68  30.0  3
 PGW  Var_34  C26  C25  C24  C23   177.29  30.0  3
 PGW  Var_35  C27  C26  C25  C24   173.59  30.0  3
 PGW  Var_36  H14  C14  C13  C12   -59.20  30.0  3
 PGW  Var_37  H01  C01  O03  C19   141.15  30.0  1
 PGW  Var_38  H29  C29  C30  C28    60.35  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

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

