# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 19:28:16 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: (1R)-2-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (11Z)-octadec-11-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)CCCCCCCCC\C=C/CCCCCC
#
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
 PGV  PGV  '(1R)-2-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (11Z)-octadec-11-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 OK
;

data_comp_PGV
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
 PGV  P     P  P      0   1.356  -5.1282   0.7740    2.2121
 PGV  C01   C  CH2    0  -0.190  -3.6963   3.7702    0.2649
 PGV  C02   C  CH1    0  -0.035  -4.3847   2.8825   -0.7485
 PGV  C03   C  CH2    0  -0.190  -5.3395   1.8554   -0.1637
 PGV  C04   C  CH2    0  -0.162  -3.7500  -0.6992    3.8767
 PGV  C05   C  CH1    0  -0.053  -2.7224  -1.8200    3.9331
 PGV  C06   C  CH2    0  -0.175  -2.4631  -2.2009    5.3820
 PGV  O01   O  O2     0  -0.469  -3.3529   2.2573   -1.5208
 PGV  O04   O  O      0  -0.467  -2.7039   4.5257    2.6378
 PGV  O05   O  OH1    0  -0.656  -1.5389  -1.5024    3.2369
 PGV  O06   O  OH1    0  -0.665  -1.5817  -3.2951    5.4205
 PGV  O11   O  O2     0  -0.609  -4.6776   0.9057    0.6392
 PGV  O12   O  O2     0  -0.617  -4.0009  -0.3768    2.5274
 PGV  O13   O  O      0  -0.792  -6.5043   0.1834    2.2897
 PGV  O14   O  OP    -1  -0.780  -4.8300   2.0303    2.9732
 PGV  C1    C  C      0   0.610  -3.5851   1.9454   -2.7940
 PGV  C2    C  CH2    0  -0.585  -2.3599   1.3542   -3.4357
 PGV  C3    C  CH2    0  -0.418  -2.5504   0.9616   -4.8915
 PGV  C4    C  CH2    0  -0.415  -1.2625   0.4164   -5.4968
 PGV  C5    C  CH2    0  -0.413  -1.4129   0.0038   -6.9551
 PGV  C6    C  CH2    0  -0.411  -0.1137  -0.5142   -7.5604
 PGV  C7    C  CH2    0  -0.413  -0.2495  -0.9383   -9.0171
 PGV  C8    C  CH2    0  -0.413   1.0588  -1.4426   -9.6146
 PGV  C9    C  CH2    0  -0.412   0.9299  -1.8753  -11.0691
 PGV  C10   C  CH2    0  -0.489   2.2519  -2.3708  -11.6596
 PGV  C11   C  C1     0  -0.214   2.0926  -2.8830  -13.0569
 PGV  C12   C  C1     0  -0.216   2.5599  -2.3344  -14.1776
 PGV  C13   C  CH2    0  -0.489   3.3829  -1.0904  -14.3084
 PGV  C14   C  CH2    0  -0.411   4.8303  -1.3911  -14.7020
 PGV  C15   C  CH2    0  -0.412   5.6470  -0.1318  -14.9646
 PGV  C16   C  CH2    0  -0.406   7.0991  -0.4214  -15.3218
 PGV  C17   C  CH2    0  -0.418   7.9088   0.8354  -15.6184
 PGV  C18   C  CH3    0  -0.662   9.3617   0.5369  -15.9621
 PGV  C19   C  C      0   0.633  -2.3971   3.4423    2.2052
 PGV  C20   C  CH2    0  -0.590  -1.5141   2.4483    2.9049
 PGV  C21   C  CH2    0  -0.414  -1.2198   2.8052    4.3535
 PGV  C22   C  CH2    0  -0.434  -0.5114   1.6666    5.0737
 PGV  C23   C  CH2    0  -0.406  -0.0395   2.0147    6.4785
 PGV  C24   C  CH2    0  -0.416   0.6165   0.8322    7.1797
 PGV  C25   C  CH2    0  -0.412   1.1378   1.1598    8.5735
 PGV  C26   C  CH2    0  -0.412   1.8531  -0.0144    9.2290
 PGV  C27   C  CH2    0  -0.411   2.4088   0.2999   10.6131
 PGV  C28   C  CH2    0  -0.411   3.2648  -0.8279   11.1769
 PGV  C29   C  CH2    0  -0.412   3.8412  -0.5303   12.5558
 PGV  C30   C  CH2    0  -0.411   4.8087  -1.6037   13.0399
 PGV  C31   C  CH2    0  -0.411   5.3997  -1.3146   14.4141
 PGV  C32   C  CH2    0  -0.406   6.4090  -2.3633   14.8642
 PGV  C33   C  CH2    0  -0.418   7.0120  -2.0763   16.2338
 PGV  C34   C  CH3    0  -0.662   8.0250  -3.1278   16.6648
 PGV  H011  H  HCH2   0   0.244  -4.4552   4.2113    0.9135
 PGV  H012  H  HCH2   0   0.249  -3.1797   4.5864   -0.2479
 PGV  H02   H  HCH1   0   0.264  -4.9829   3.5442   -1.3832
 PGV  H031  H  HCH2   0   0.225  -6.1119   2.4124    0.3795
 PGV  H032  H  HCH2   0   0.241  -5.8513   1.3374   -0.9792
 PGV  H041  H  HCH2   0   0.206  -3.3822   0.1793    4.4233
 PGV  H042  H  HCH2   0   0.224  -4.6634  -1.0327    4.3846
 PGV  H05   H  HCH1   0   0.235  -3.1397  -2.6913    3.4173
 PGV  H061  H  HCH2   0   0.191  -2.0516  -1.3318    5.9209
 PGV  H062  H  HCH2   0   0.209  -3.4236  -2.4330    5.8592
 PGV  H1    H  HOH1   0   0.438  -1.0506  -0.8336    3.7280
 PGV  H06   H  HOH1   0   0.456  -1.4730  -3.5574    6.3388
 PGV  H21   H  HCH2   0   0.273  -1.5481   2.0827   -3.3392
 PGV  H22   H  HCH2   0   0.274  -2.0466   0.4890   -2.8426
 PGV  H31   H  HCH2   0   0.225  -3.3394   0.2094   -4.9739
 PGV  H32   H  HCH2   0   0.224  -2.8837   1.8271   -5.4703
 PGV  H41   H  HCH2   0   0.212  -0.4759   1.1745   -5.4144
 PGV  H42   H  HCH2   0   0.212  -0.9185  -0.4430   -4.9107
 PGV  H51   H  HCH2   0   0.209  -2.1857  -0.7681   -7.0379
 PGV  H52   H  HCH2   0   0.208  -1.7709   0.8577   -7.5409
 PGV  H61   H  HCH2   0   0.207   0.6550   0.2622   -7.4791
 PGV  H62   H  HCH2   0   0.207   0.2483  -1.3622   -6.9682
 PGV  H71   H  HCH2   0   0.207  -1.0108  -1.7217   -9.0992
 PGV  H72   H  HCH2   0   0.207  -0.6172  -0.0936   -9.6104
 PGV  H81   H  HCH2   0   0.209   1.8180  -0.6567   -9.5354
 PGV  H82   H  HCH2   0   0.209   1.4294  -2.2836   -9.0177
 PGV  H91   H  HCH2   0   0.213   0.1780  -2.6676  -11.1504
 PGV  H92   H  HCH2   0   0.215   0.5602  -1.0394  -11.6719
 PGV  H101  H  HCH2   0   0.228   2.9936  -1.5706  -11.6134
 PGV  H102  H  HCH2   0   0.227   2.6350  -3.1796  -11.0276
 PGV  H11   H  H      0   0.227   1.5078  -3.7951  -13.1479
 PGV  H12   H  H      0   0.226   2.3481  -2.8448  -15.1139
 PGV  H131  H  HCH2   0   0.227   2.9346  -0.4527  -15.0779
 PGV  H132  H  HCH2   0   0.228   3.3725  -0.5066  -13.3848
 PGV  H141  H  HCH2   0   0.214   5.3002  -1.9777  -13.9058
 PGV  H142  H  HCH2   0   0.213   4.8435  -2.0243  -15.5954
 PGV  H151  H  HCH2   0   0.208   5.1798   0.4371  -15.7763
 PGV  H152  H  HCH2   0   0.208   5.6114   0.5158  -14.0815
 PGV  H161  H  HCH2   0   0.206   7.5717  -0.9717  -14.5004
 PGV  H162  H  HCH2   0   0.206   7.1355  -1.0866  -16.1917
 PGV  H171  H  HCH2   0   0.210   7.4417   1.3782  -16.4462
 PGV  H172  H  HCH2   0   0.210   7.8647   1.5059  -14.7547
 PGV  H181  H  HCH3   0   0.226   9.9152   1.4480  -16.1928
 PGV  H182  H  HCH3   0   0.216   9.8711   0.0429  -15.1327
 PGV  H183  H  HCH3   0   0.215   9.4336  -0.1210  -16.8306
 PGV  H201  H  HCH2   0   0.268  -0.5794   2.3717    2.3388
 PGV  H202  H  HCH2   0   0.267  -1.9833   1.4652    2.8313
 PGV  H211  H  HCH2   0   0.225  -2.1521   3.0361    4.8748
 PGV  H212  H  HCH2   0   0.224  -0.6049   3.7084    4.3944
 PGV  H221  H  HCH2   0   0.219   0.3441   1.3223    4.4818
 PGV  H222  H  HCH2   0   0.188  -1.2019   0.8192    5.1435
 PGV  H231  H  HCH2   0   0.211  -0.8877   2.3720    7.0722
 PGV  H232  H  HCH2   0   0.213   0.6698   2.8472    6.4241
 PGV  H241  H  HCH2   0   0.208   1.4455   0.4647    6.5642
 PGV  H242  H  HCH2   0   0.210  -0.1004   0.0054    7.2456
 PGV  H251  H  HCH2   0   0.208   0.3065   1.4901    9.2065
 PGV  H252  H  HCH2   0   0.207   1.8270   2.0088    8.5093
 PGV  H261  H  HCH2   0   0.205   2.6756  -0.3360    8.5797
 PGV  H262  H  HCH2   0   0.208   1.1709  -0.8688    9.2962
 PGV  H271  H  HCH2   0   0.207   1.5844   0.5200   11.3000
 PGV  H272  H  HCH2   0   0.205   3.0133   1.2124   10.5612
 PGV  H281  H  HCH2   0   0.204   4.0873  -1.0257   10.4807
 PGV  H282  H  HCH2   0   0.207   2.6762  -1.7511   11.2193
 PGV  H291  H  HCH2   0   0.207   3.0264  -0.4173   13.2791
 PGV  H292  H  HCH2   0   0.205   4.3605   0.4344   12.5301
 PGV  H301  H  HCH2   0   0.205   5.6215  -1.7037   12.3121
 PGV  H302  H  HCH2   0   0.206   4.2998  -2.5740   13.0602
 PGV  H311  H  HCH2   0   0.206   4.5924  -1.2456   15.1515
 PGV  H312  H  HCH2   0   0.205   5.8819  -0.3305   14.4004
 PGV  H321  H  HCH2   0   0.205   7.2137  -2.4312   14.1236
 PGV  H322  H  HCH2   0   0.205   5.9292  -3.3485   14.8795
 PGV  H331  H  HCH2   0   0.210   6.2110  -2.0138   16.9769
 PGV  H332  H  HCH2   0   0.209   7.4883  -1.0909   16.2188
 PGV  H341  H  HCH3   0   0.225   8.4486  -2.9019   17.6442
 PGV  H342  H  HCH3   0   0.215   7.5648  -4.1161   16.7240
 PGV  H343  H  HCH3   0   0.215   8.8517  -3.1940   15.9548
 PGV  O03   O  O2     0  -0.453  -2.7615   3.0024    1.0077
 PGV  O02   O  O      0  -0.450  -4.6416   2.1276   -3.3446

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
 PGV  P    O11   single  1.641  0.020  1.641
 PGV  P    O12   single  1.641  0.020  1.641
 PGV  P    O13   deloc   1.500  0.020  1.500
 PGV  P    O14   deloc   1.499  0.020  1.499
 PGV  C01  C02   single  1.513  0.020  1.513
 PGV  C01  O03   single  1.420  0.020  1.420
 PGV  C01  H011  single  0.970  0.020  1.090
 PGV  C01  H012  single  0.970  0.020  1.090
 PGV  C02  C03   single  1.519  0.020  1.519
 PGV  C02  O01   single  1.432  0.020  1.432
 PGV  C02  H02   single  0.970  0.020  1.090
 PGV  C03  O11   single  1.409  0.020  1.409
 PGV  C03  H031  single  0.970  0.020  1.090
 PGV  C03  H032  single  0.970  0.020  1.090
 PGV  C04  C05   single  1.522  0.020  1.522
 PGV  C04  O12   single  1.410  0.020  1.410
 PGV  C04  H041  single  0.970  0.020  1.090
 PGV  C04  H042  single  0.970  0.020  1.090
 PGV  C05  C06   single  1.520  0.020  1.520
 PGV  C05  O05   single  1.409  0.020  1.409
 PGV  C05  H05   single  0.970  0.020  1.090
 PGV  C06  O06   single  1.406  0.020  1.406
 PGV  C06  H061  single  0.970  0.020  1.090
 PGV  C06  H062  single  0.970  0.020  1.090
 PGV  O01  C1    single  1.331  0.020  1.331
 PGV  O02  C1    double  1.205  0.020  1.205
 PGV  O03  C19   single  1.327  0.020  1.327
 PGV  O04  C19   double  1.206  0.020  1.206
 PGV  O05  H1    single  0.850  0.020  0.980
 PGV  O06  H06   single  0.850  0.020  0.980
 PGV  C1   C2    single  1.504  0.020  1.504
 PGV  C2   C3    single  1.520  0.020  1.520
 PGV  C2   H21   single  0.970  0.020  1.090
 PGV  C2   H22   single  0.970  0.020  1.090
 PGV  C3   C4    single  1.524  0.020  1.524
 PGV  C3   H31   single  0.970  0.020  1.090
 PGV  C3   H32   single  0.970  0.020  1.090
 PGV  C4   C5    single  1.523  0.020  1.523
 PGV  C4   H41   single  0.970  0.020  1.090
 PGV  C4   H42   single  0.970  0.020  1.090
 PGV  C5   C6    single  1.524  0.020  1.524
 PGV  C5   H51   single  0.970  0.020  1.090
 PGV  C5   H52   single  0.970  0.020  1.090
 PGV  C6   C7    single  1.523  0.020  1.523
 PGV  C6   H61   single  0.970  0.020  1.090
 PGV  C6   H62   single  0.970  0.020  1.090
 PGV  C7   C8    single  1.524  0.020  1.524
 PGV  C7   H71   single  0.970  0.020  1.090
 PGV  C7   H72   single  0.970  0.020  1.090
 PGV  C8   C9    single  1.523  0.020  1.523
 PGV  C8   H81   single  0.970  0.020  1.090
 PGV  C8   H82   single  0.970  0.020  1.090
 PGV  C9   C10   single  1.530  0.020  1.530
 PGV  C9   H91   single  0.970  0.020  1.090
 PGV  C9   H92   single  0.970  0.020  1.090
 PGV  C10  C11   single  1.497  0.020  1.497
 PGV  C10  H101  single  0.970  0.020  1.090
 PGV  C10  H102  single  0.970  0.020  1.090
 PGV  C11  C12   double  1.332  0.020  1.332
 PGV  C11  H11   single  0.930  0.020  1.080
 PGV  C12  C13   single  1.497  0.020  1.497
 PGV  C12  H12   single  0.930  0.020  1.080
 PGV  C13  C14   single  1.530  0.020  1.530
 PGV  C13  H131  single  0.970  0.020  1.090
 PGV  C13  H132  single  0.970  0.020  1.090
 PGV  C14  C15   single  1.524  0.020  1.524
 PGV  C14  H141  single  0.970  0.020  1.090
 PGV  C14  H142  single  0.970  0.020  1.090
 PGV  C15  C16   single  1.523  0.020  1.523
 PGV  C15  H151  single  0.970  0.020  1.090
 PGV  C15  H152  single  0.970  0.020  1.090
 PGV  C16  C17   single  1.524  0.020  1.524
 PGV  C16  H161  single  0.970  0.020  1.090
 PGV  C16  H162  single  0.970  0.020  1.090
 PGV  C17  C18   single  1.522  0.020  1.522
 PGV  C17  H171  single  0.970  0.020  1.090
 PGV  C17  H172  single  0.970  0.020  1.090
 PGV  C18  H181  single  0.970  0.020  1.090
 PGV  C18  H182  single  0.970  0.020  1.090
 PGV  C18  H183  single  0.970  0.020  1.090
 PGV  C19  C20   single  1.502  0.020  1.502
 PGV  C20  C21   single  1.521  0.020  1.521
 PGV  C20  H201  single  0.970  0.020  1.090
 PGV  C20  H202  single  0.970  0.020  1.090
 PGV  C21  C22   single  1.522  0.020  1.522
 PGV  C21  H211  single  0.970  0.020  1.090
 PGV  C21  H212  single  0.970  0.020  1.090
 PGV  C22  C23   single  1.522  0.020  1.522
 PGV  C22  H221  single  0.970  0.020  1.090
 PGV  C22  H222  single  0.970  0.020  1.090
 PGV  C23  C24   single  1.523  0.020  1.523
 PGV  C23  H231  single  0.970  0.020  1.090
 PGV  C23  H232  single  0.970  0.020  1.090
 PGV  C24  C25   single  1.524  0.020  1.524
 PGV  C24  H241  single  0.970  0.020  1.090
 PGV  C24  H242  single  0.970  0.020  1.090
 PGV  C25  C26   single  1.523  0.020  1.523
 PGV  C25  H251  single  0.970  0.020  1.090
 PGV  C25  H252  single  0.970  0.020  1.090
 PGV  C26  C27   single  1.524  0.020  1.524
 PGV  C26  H261  single  0.970  0.020  1.090
 PGV  C26  H262  single  0.970  0.020  1.090
 PGV  C27  C28   single  1.524  0.020  1.524
 PGV  C27  H271  single  0.970  0.020  1.090
 PGV  C27  H272  single  0.970  0.020  1.090
 PGV  C28  C29   single  1.524  0.020  1.524
 PGV  C28  H281  single  0.970  0.020  1.090
 PGV  C28  H282  single  0.970  0.020  1.090
 PGV  C29  C30   single  1.524  0.020  1.524
 PGV  C29  H291  single  0.970  0.020  1.090
 PGV  C29  H292  single  0.970  0.020  1.090
 PGV  C30  C31   single  1.524  0.020  1.524
 PGV  C30  H301  single  0.970  0.020  1.090
 PGV  C30  H302  single  0.970  0.020  1.090
 PGV  C31  C32   single  1.524  0.020  1.524
 PGV  C31  H311  single  0.970  0.020  1.090
 PGV  C31  H312  single  0.970  0.020  1.090
 PGV  C32  C33   single  1.524  0.020  1.524
 PGV  C32  H321  single  0.970  0.020  1.090
 PGV  C32  H322  single  0.970  0.020  1.090
 PGV  C33  C34   single  1.522  0.020  1.522
 PGV  C33  H331  single  0.970  0.020  1.090
 PGV  C33  H332  single  0.970  0.020  1.090
 PGV  C34  H341  single  0.970  0.020  1.090
 PGV  C34  H342  single  0.970  0.020  1.090
 PGV  C34  H343  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
 PGV  O14   P    O13   119.11  3.000
 PGV  O14   P    O12   110.70  3.000
 PGV  O13   P    O12   110.13  3.000
 PGV  O14   P    O11   111.39  3.000
 PGV  O13   P    O11   109.46  3.000
 PGV  O12   P    O11    92.97  3.000
 PGV  H012  C01  H011  107.79  3.000
 PGV  H012  C01  O03   109.75  3.000
 PGV  H011  C01  O03   111.44  3.000
 PGV  H012  C01  C02   109.80  3.000
 PGV  H011  C01  C02   108.59  3.000
 PGV  O03   C01  C02   109.44  3.000
 PGV  H02   C02  O01   110.17  3.000
 PGV  H02   C02  C03   106.76  3.000
 PGV  O01   C02  C03   111.42  3.000
 PGV  H02   C02  C01   106.39  3.000
 PGV  O01   C02  C01   106.83  3.000
 PGV  C03   C02  C01   115.14  3.000
 PGV  H032  C03  H031  106.28  3.000
 PGV  H032  C03  O11   109.01  3.000
 PGV  H031  C03  O11   113.03  3.000
 PGV  H032  C03  C02   109.11  3.000
 PGV  H031  C03  C02   106.86  3.000
 PGV  O11   C03  C02   112.32  3.000
 PGV  H042  C04  H041  106.96  3.000
 PGV  H042  C04  O12   111.37  3.000
 PGV  H041  C04  O12   110.67  3.000
 PGV  H042  C04  C05   108.74  3.000
 PGV  H041  C04  C05   110.16  3.000
 PGV  O12   C04  C05   108.91  3.000
 PGV  H05   C05  O05   105.46  3.000
 PGV  H05   C05  C06   108.33  3.000
 PGV  O05   C05  C06   112.59  3.000
 PGV  H05   C05  C04   108.13  3.000
 PGV  O05   C05  C04   112.51  3.000
 PGV  C06   C05  C04   109.57  3.000
 PGV  H062  C06  H061  106.32  3.000
 PGV  H062  C06  O06   111.85  3.000
 PGV  H061  C06  O06   111.48  3.000
 PGV  H062  C06  C05   108.56  3.000
 PGV  H061  C06  C05   109.39  3.000
 PGV  O06   C06  C05   109.15  3.000
 PGV  C1    O01  C02   119.49  3.000
 PGV  H1    O05  C05   109.29  3.000
 PGV  H06   O06  C06   108.03  3.000
 PGV  C03   O11  P     118.11  3.000
 PGV  C04   O12  P     117.80  3.000
 PGV  C2    C1   O02   125.35  3.000
 PGV  C2    C1   O01   110.98  3.000
 PGV  O02   C1   O01   123.67  3.000
 PGV  H22   C2   H21   105.42  3.000
 PGV  H22   C2   C3    110.53  3.000
 PGV  H21   C2   C3    110.44  3.000
 PGV  H22   C2   C1    108.21  3.000
 PGV  H21   C2   C1    107.75  3.000
 PGV  C3    C2   C1    114.08  3.000
 PGV  H32   C3   H31   106.55  3.000
 PGV  H32   C3   C4    109.31  3.000
 PGV  H31   C3   C4    109.50  3.000
 PGV  H32   C3   C2    109.93  3.000
 PGV  H31   C3   C2    109.90  3.000
 PGV  C4    C3   C2    111.52  3.000
 PGV  H42   C4   H41   106.09  3.000
 PGV  H42   C4   C5    109.31  3.000
 PGV  H41   C4   C5    109.29  3.000
 PGV  H42   C4   C3    109.48  3.000
 PGV  H41   C4   C3    109.22  3.000
 PGV  C5    C4   C3    113.19  3.000
 PGV  H52   C5   H51   106.16  3.000
 PGV  H52   C5   C6    109.33  3.000
 PGV  H51   C5   C6    109.38  3.000
 PGV  H52   C5   C4    109.46  3.000
 PGV  H51   C5   C4    109.45  3.000
 PGV  C6    C5   C4    112.84  3.000
 PGV  H62   C6   H61   106.05  3.000
 PGV  H62   C6   C7    109.32  3.000
 PGV  H61   C6   C7    109.31  3.000
 PGV  H62   C6   C5    109.27  3.000
 PGV  H61   C6   C5    109.14  3.000
 PGV  C7    C6   C5    113.49  3.000
 PGV  H72   C7   H71   106.11  3.000
 PGV  H72   C7   C8    109.33  3.000
 PGV  H71   C7   C8    109.30  3.000
 PGV  H72   C7   C6    109.46  3.000
 PGV  H71   C7   C6    109.43  3.000
 PGV  C8    C7   C6    112.99  3.000
 PGV  H82   C8   H81   106.07  3.000
 PGV  H82   C8   C9    109.31  3.000
 PGV  H81   C8   C9    109.36  3.000
 PGV  H82   C8   C7    109.31  3.000
 PGV  H81   C8   C7    109.21  3.000
 PGV  C9    C8   C7    113.32  3.000
 PGV  H92   C9   H91   106.24  3.000
 PGV  H92   C9   C10   109.05  3.000
 PGV  H91   C9   C10   109.28  3.000
 PGV  H92   C9   C8    109.72  3.000
 PGV  H91   C9   C8    109.54  3.000
 PGV  C10   C9   C8    112.80  3.000
 PGV  H102  C10  H101  106.20  3.000
 PGV  H102  C10  C11   108.86  3.000
 PGV  H101  C10  C11   111.26  3.000
 PGV  H102  C10  C9    108.57  3.000
 PGV  H101  C10  C9    109.46  3.000
 PGV  C11   C10  C9    112.28  3.000
 PGV  H11   C11  C12   117.62  3.000
 PGV  H11   C11  C10   114.99  3.000
 PGV  C12   C11  C10   127.38  3.000
 PGV  H12   C12  C13   114.95  3.000
 PGV  H12   C12  C11   117.57  3.000
 PGV  C13   C12  C11   127.47  3.000
 PGV  H132  C13  H131  106.19  3.000
 PGV  H132  C13  C14   109.36  3.000
 PGV  H131  C13  C14   108.72  3.000
 PGV  H132  C13  C12   111.39  3.000
 PGV  H131  C13  C12   108.67  3.000
 PGV  C14   C13  C12   112.29  3.000
 PGV  H142  C14  H141  106.15  3.000
 PGV  H142  C14  C15   109.32  3.000
 PGV  H141  C14  C15   109.76  3.000
 PGV  H142  C14  C13   109.57  3.000
 PGV  H141  C14  C13   108.92  3.000
 PGV  C15   C14  C13   112.89  3.000
 PGV  H152  C15  H151  106.04  3.000
 PGV  H152  C15  C16   109.41  3.000
 PGV  H151  C15  C16   109.36  3.000
 PGV  H152  C15  C14   109.40  3.000
 PGV  H151  C15  C14   109.16  3.000
 PGV  C16   C15  C14   113.22  3.000
 PGV  H162  C16  H161  106.01  3.000
 PGV  H162  C16  C17   109.17  3.000
 PGV  H161  C16  C17   109.32  3.000
 PGV  H162  C16  C15   109.47  3.000
 PGV  H161  C16  C15   109.33  3.000
 PGV  C17   C16  C15   113.29  3.000
 PGV  H172  C17  H171  106.01  3.000
 PGV  H172  C17  C18   109.68  3.000
 PGV  H171  C17  C18   109.50  3.000
 PGV  H172  C17  C16   109.28  3.000
 PGV  H171  C17  C16   109.23  3.000
 PGV  C18   C17  C16   112.91  3.000
 PGV  H183  C18  H182  107.51  3.000
 PGV  H183  C18  H181  107.56  3.000
 PGV  H182  C18  H181  107.57  3.000
 PGV  H183  C18  C17   111.13  3.000
 PGV  H182  C18  C17   111.26  3.000
 PGV  H181  C18  C17   111.61  3.000
 PGV  C20   C19  O04   125.21  3.000
 PGV  C20   C19  O03   111.25  3.000
 PGV  O04   C19  O03   123.48  3.000
 PGV  H202  C20  H201  105.60  3.000
 PGV  H202  C20  C21   111.03  3.000
 PGV  H201  C20  C21   110.09  3.000
 PGV  H202  C20  C19   108.17  3.000
 PGV  H201  C20  C19   107.88  3.000
 PGV  C21   C20  C19   113.71  3.000
 PGV  H212  C21  H211  106.70  3.000
 PGV  H212  C21  C22   109.78  3.000
 PGV  H211  C21  C22   109.23  3.000
 PGV  H212  C21  C20   109.78  3.000
 PGV  H211  C21  C20   109.81  3.000
 PGV  C22   C21  C20   111.42  3.000
 PGV  H222  C22  H221  106.47  3.000
 PGV  H222  C22  C23   108.27  3.000
 PGV  H221  C22  C23   109.17  3.000
 PGV  H222  C22  C21   108.39  3.000
 PGV  H221  C22  C21   110.05  3.000
 PGV  C23   C22  C21   114.20  3.000
 PGV  H232  C23  H231  106.29  3.000
 PGV  H232  C23  C24   109.52  3.000
 PGV  H231  C23  C24   109.70  3.000
 PGV  H232  C23  C22   109.20  3.000
 PGV  H231  C23  C22   109.56  3.000
 PGV  C24   C23  C22   112.39  3.000
 PGV  H242  C24  H241  105.99  3.000
 PGV  H242  C24  C25   109.32  3.000
 PGV  H241  C24  C25   109.09  3.000
 PGV  H242  C24  C23   109.36  3.000
 PGV  H241  C24  C23   109.12  3.000
 PGV  C25   C24  C23   113.67  3.000
 PGV  H252  C25  H251  106.11  3.000
 PGV  H252  C25  C26   109.10  3.000
 PGV  H251  C25  C26   109.88  3.000
 PGV  H252  C25  C24   109.16  3.000
 PGV  H251  C25  C24   109.49  3.000
 PGV  C26   C25  C24   112.86  3.000
 PGV  H262  C26  H261  105.95  3.000
 PGV  H262  C26  C27   109.41  3.000
 PGV  H261  C26  C27   108.95  3.000
 PGV  H262  C26  C25   109.58  3.000
 PGV  H261  C26  C25   108.88  3.000
 PGV  C27   C26  C25   113.77  3.000
 PGV  H272  C27  H271  106.11  3.000
 PGV  H272  C27  C28   108.90  3.000
 PGV  H271  C27  C28   109.84  3.000
 PGV  H272  C27  C26   109.26  3.000
 PGV  H271  C27  C26   109.66  3.000
 PGV  C28   C27  C26   112.84  3.000
 PGV  H282  C28  H281  106.01  3.000
 PGV  H282  C28  C29   109.43  3.000
 PGV  H281  C28  C29   109.05  3.000
 PGV  H282  C28  C27   109.64  3.000
 PGV  H281  C28  C27   108.67  3.000
 PGV  C29   C28  C27   113.75  3.000
 PGV  H292  C29  H291  106.09  3.000
 PGV  H292  C29  C30   109.06  3.000
 PGV  H291  C29  C30   109.58  3.000
 PGV  H292  C29  C28   109.27  3.000
 PGV  H291  C29  C28   109.65  3.000
 PGV  C30   C29  C28   112.96  3.000
 PGV  H302  C30  H301  106.02  3.000
 PGV  H302  C30  C31   109.36  3.000
 PGV  H301  C30  C31   109.19  3.000
 PGV  H302  C30  C29   109.56  3.000
 PGV  H301  C30  C29   108.92  3.000
 PGV  C31   C30  C29   113.52  3.000
 PGV  H312  C31  H311  106.03  3.000
 PGV  H312  C31  C32   109.28  3.000
 PGV  H311  C31  C32   109.43  3.000
 PGV  H312  C31  C30   109.26  3.000
 PGV  H311  C31  C30   109.46  3.000
 PGV  C32   C31  C30   113.13  3.000
 PGV  H322  C32  H321  105.97  3.000
 PGV  H322  C32  C33   109.27  3.000
 PGV  H321  C32  C33   109.18  3.000
 PGV  H322  C32  C31   109.44  3.000
 PGV  H321  C32  C31   109.24  3.000
 PGV  C33   C32  C31   113.46  3.000
 PGV  H332  C33  H331  106.04  3.000
 PGV  H332  C33  C34   109.64  3.000
 PGV  H331  C33  C34   109.53  3.000
 PGV  H332  C33  C32   109.23  3.000
 PGV  H331  C33  C32   109.35  3.000
 PGV  C34   C33  C32   112.81  3.000
 PGV  H343  C34  H342  107.43  3.000
 PGV  H343  C34  H341  107.61  3.000
 PGV  H342  C34  H341  107.61  3.000
 PGV  H343  C34  C33   111.20  3.000
 PGV  H342  C34  C33   111.10  3.000
 PGV  H341  C34  C33   111.69  3.000
 PGV  C19   O03  C01   118.28  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
 PGV  Var_01  C13   C12  C11  C10     1.49   0.0  2
 PGV  Var_02  C02   C03  O11  P     120.70  30.0  1
 PGV  Var_03  C05   C04  O12  P     177.65  30.0  1
 PGV  Var_04  O04   C19  O03  C01    -8.22  30.0  3
 PGV  Var_05  O02   C1   O01  C02    -1.97  30.0  3
 PGV  Var_06  O12   P    O11  C03  -178.07  30.0  1
 PGV  Var_07  O11   P    O12  C04   167.50  30.0  1
 PGV  Var_08  C3    C2   C1   O01   179.56  30.0  3
 PGV  Var_09  C21   C20  C19  O03  -172.00  30.0  3
 PGV  Var_10  C4    C3   C2   C1    177.99  30.0  3
 PGV  Var_11  C5    C4   C3   C2    179.70  30.0  3
 PGV  Var_12  C6    C5   C4   C3    178.86  30.0  3
 PGV  Var_13  C7    C6   C5   C4    179.69  30.0  3
 PGV  Var_14  C8    C7   C6   C5    179.49  30.0  3
 PGV  Var_15  C9    C8   C7   C6    179.71  30.0  3
 PGV  Var_16  C10   C9   C8   C7    179.62  30.0  3
 PGV  Var_17  C11   C10  C9   C8    175.97  30.0  3
 PGV  Var_18  C12   C11  C10  C9    111.05  30.0  3
 PGV  Var_19  C14   C13  C12  C11   108.79  30.0  3
 PGV  Var_20  C15   C14  C13  C12   174.69  30.0  3
 PGV  Var_21  C16   C15  C14  C13   178.50  30.0  3
 PGV  Var_22  C17   C16  C15  C14   178.58  30.0  3
 PGV  Var_23  C18   C17  C16  C15   179.49  30.0  3
 PGV  Var_24  C22   C21  C20  C19   171.02  30.0  3
 PGV  Var_25  C23   C22  C21  C20   173.15  30.0  3
 PGV  Var_26  C24   C23  C22  C21   177.86  30.0  3
 PGV  Var_27  C25   C24  C23  C22   178.27  30.0  3
 PGV  Var_28  C26   C25  C24  C23  -177.04  30.0  3
 PGV  Var_29  C27   C26  C25  C24   178.78  30.0  3
 PGV  Var_30  C28   C27  C26  C25  -172.94  30.0  3
 PGV  Var_31  C29   C28  C27  C26   179.50  30.0  3
 PGV  Var_32  C30   C29  C28  C27  -174.02  30.0  3
 PGV  Var_33  C31   C30  C29  C28   179.63  30.0  3
 PGV  Var_34  C32   C31  C30  C29  -177.61  30.0  3
 PGV  Var_35  C33   C32  C31  C30   179.60  30.0  3
 PGV  Var_36  C34   C33  C32  C31  -179.61  30.0  3
 PGV  Var_37  H181  C18  C17  C16   178.68  30.0  3
 PGV  Var_38  H011  C01  O03  C19   -37.23  30.0  2
 PGV  Var_39  H341  C34  C33  C32   179.70  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
 PGV  chir_02  C02  C01  C03  O01  positiv
 PGV  chir_03  C05  O05  C04  C06  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
 PGV  plan-1  O01  0.020
 PGV  plan-1  C1   0.020
 PGV  plan-1  C2   0.020
 PGV  plan-1  O02  0.020
 PGV  plan-2  O04  0.020
 PGV  plan-2  C19  0.020
 PGV  plan-2  C20  0.020
 PGV  plan-2  O03  0.020
 PGV  plan-3  C10  0.020
 PGV  plan-3  C11  0.020
 PGV  plan-3  C12  0.020
 PGV  plan-3  C13  0.020
 PGV  plan-3  H11  0.020
 PGV  plan-3  H12  0.020

