# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 22:47:57 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: (1R)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate
#   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@H](Br)[C@@H](Br)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
 PGK  PGK  '(1R)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate'  ligand  129  53  .  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_PGK
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
 PGK  C48   C   CH3    0  -0.662  -17.2509   7.3678   1.3915
 PGK  C47   C   CH2    0  -0.419  -16.6876   5.9616   1.5431
 PGK  C46   C   CH2    0  -0.406  -15.4958   5.7020   0.6296
 PGK  C45   C   CH2    0  -0.412  -14.9218   4.2978   0.7688
 PGK  C44   C   CH2    0  -0.413  -13.7101   4.0543  -0.1221
 PGK  C43   C   CH2    0  -0.416  -13.1395   2.6480   0.0093
 PGK  C42   C   CH2    0  -0.416  -11.8881   2.4369  -0.8345
 PGK  C41   C   CH2    0  -0.406  -11.3365   1.0221  -0.7062
 PGK  C40   C   CH1    0  -0.311   -9.9544   0.8365  -1.3061
 PGK  BR2   BR  BR     0  -0.126  -10.0050   1.0418  -3.2696
 PGK  C39   C   CH1    0  -0.310   -9.2442  -0.4450  -0.9071
 PGK  BR1   BR  BR     0  -0.125  -10.2312  -2.0364  -1.5333
 PGK  C38   C   CH2    0  -0.407   -7.7824  -0.5237  -1.3102
 PGK  C37   C   CH2    0  -0.417   -6.9943  -1.6059  -0.5828
 PGK  C36   C   CH2    0  -0.416   -5.4958  -1.5077  -0.8453
 PGK  C35   C   CH2    0  -0.415   -4.6948  -2.5262  -0.0440
 PGK  C34   C   CH2    0  -0.417   -3.1878  -2.3853  -0.2174
 PGK  C33   C   CH2    0  -0.421   -2.4085  -3.3440   0.6736
 PGK  C32   C   CH2    0  -0.574   -0.9014  -3.1343   0.5686
 PGK  C31   C   C      0   0.603   -0.1329  -4.0126   1.5185
 PGK  O31   O   O      0  -0.454   -0.4361  -5.1464   1.7968
 PGK  O2    O   O2     0  -0.462    0.9291  -3.3900   2.0206
 PGK  C2    C   CH1    0  -0.032    1.7513  -4.0640   2.9811
 PGK  C1    C   CH2    0  -0.167    2.8178  -4.8989   2.3002
 PGK  O3P   O   O2     0  -0.608    3.6074  -4.0957   1.4544
 PGK  P     P   P      0   1.347    4.6533  -4.8601   0.4438
 PGK  O1P   O   O      0  -0.804    5.2882  -6.0257   1.1393
 PGK  O2P   O   OP    -1  -0.788    4.0045  -5.0577  -0.8921
 PGK  O4P   O   O2     0  -0.600    5.7012  -3.6000   0.3691
 PGK  C4    C   CH2    0  -0.153    6.9046  -3.8234  -0.3340
 PGK  C5    C   CH1    0  -0.043    7.5989  -2.4945  -0.5842
 PGK  O5    O   OH1    0  -0.659    6.8142  -1.6214  -1.3603
 PGK  C6    C   CH2    0  -0.158    8.9704  -2.7355  -1.1945
 PGK  O6    O   OH1    0  -0.657    9.6297  -1.5010  -1.3390
 PGK  C3    C   CH2    0  -0.223    2.2547  -3.0066   3.9426
 PGK  O3    O   O2     0  -0.464    2.9682  -1.9710   3.2784
 PGK  C11   C   C      0   0.627    4.3012  -1.9542   3.3286
 PGK  O11   O   O      0  -0.454    4.9542  -2.6891   4.0239
 PGK  C12   C   CH2    0  -0.583    4.8602  -0.8981   2.4187
 PGK  C13   C   CH2    0  -0.422    6.3050  -0.5383   2.7186
 PGK  C14   C   CH2    0  -0.436    6.8626   0.4801   1.7329
 PGK  C15   C   CH2    0  -0.410    8.3258   0.8102   2.0035
 PGK  C16   C   CH2    0  -0.421    8.9994   1.5617   0.8634
 PGK  C17   C   CH2    0  -0.411   10.4140   2.0166   1.2013
 PGK  C18   C   CH2    0  -0.411   11.1275   2.6891   0.0356
 PGK  C19   C   CH2    0  -0.411   12.5246   3.1838   0.3906
 PGK  C20   C   CH2    0  -0.411   13.2469   3.8419  -0.7780
 PGK  C21   C   CH2    0  -0.411   14.6370   4.3515  -0.4169
 PGK  C22   C   CH2    0  -0.411   15.3607   5.0063  -1.5866
 PGK  C23   C   CH2    0  -0.411   16.7496   5.5193  -1.2258
 PGK  C24   C   CH2    0  -0.406   17.4712   6.1747  -2.3965
 PGK  C25   C   CH2    0  -0.418   18.8634   6.6829  -2.0409
 PGK  C26   C   CH3    0  -0.662   19.5695   7.3441  -3.2165
 PGK  H481  H   HCH3   0   0.225  -18.0980   7.5373   2.0572
 PGK  H482  H   HCH3   0   0.215  -16.4945   8.1208   1.6220
 PGK  H483  H   HCH3   0   0.215  -17.5910   7.5470   0.3698
 PGK  H471  H   HCH2   0   0.210  -17.4716   5.2269   1.3341
 PGK  H472  H   HCH2   0   0.210  -16.3880   5.7961   2.5828
 PGK  H461  H   HCH2   0   0.205  -14.7117   6.4378   0.8422
 PGK  H462  H   HCH2   0   0.206  -15.7925   5.8714  -0.4117
 PGK  H451  H   HCH2   0   0.207  -15.7001   3.5621   0.5363
 PGK  H452  H   HCH2   0   0.207  -14.6435   4.1220   1.8140
 PGK  H441  H   HCH2   0   0.208  -12.9308   4.7854   0.1208
 PGK  H442  H   HCH2   0   0.209  -13.9817   4.2393  -1.1673
 PGK  H431  H   HCH2   0   0.213  -13.9037   1.9167  -0.2761
 PGK  H432  H   HCH2   0   0.212  -12.9063   2.4479   1.0608
 PGK  H421  H   HCH2   0   0.218  -11.1206   3.1548  -0.5265
 PGK  H422  H   HCH2   0   0.223  -12.1155   2.6599  -1.8806
 PGK  H411  H   HCH2   0   0.247  -12.0451   0.3005  -1.1187
 PGK  H412  H   HCH2   0   0.246  -11.2339   0.7810   0.3585
 PGK  H40   H   HCH1   0   0.310   -9.3082   1.6504  -0.9609
 PGK  H39   H   HCH1   0   0.310   -9.3137  -0.4916   0.1844
 PGK  H381  H   HCH2   0   0.246   -7.3498   0.4506  -1.0546
 PGK  H382  H   HCH2   0   0.248   -7.6775  -0.6335  -2.3918
 PGK  H371  H   HCH2   0   0.225   -7.3493  -2.5978  -0.8753
 PGK  H372  H   HCH2   0   0.218   -7.1741  -1.5172   0.4940
 PGK  H361  H   HCH2   0   0.212   -5.1504  -0.4999  -0.5904
 PGK  H362  H   HCH2   0   0.215   -5.2982  -1.6384  -1.9144
 PGK  H351  H   HCH2   0   0.213   -5.0044  -3.5389  -0.3232
 PGK  H352  H   HCH2   0   0.210   -4.9426  -2.4148   1.0175
 PGK  H341  H   HCH2   0   0.213   -2.8940  -1.3565   0.0167
 PGK  H342  H   HCH2   0   0.216   -2.9167  -2.5501  -1.2656
 PGK  H331  H   HCH2   0   0.229   -2.6609  -4.3750   0.4162
 PGK  H332  H   HCH2   0   0.226   -2.7219  -3.1961   1.7115
 PGK  H321  H   HCH2   0   0.259   -0.6467  -2.0881   0.7447
 PGK  H322  H   HCH2   0   0.278   -0.5603  -3.3681  -0.4461
 PGK  H2    H   HCH1   0   0.267    1.1471  -4.7519   3.5812
 PGK  H11   H   HCH2   0   0.226    3.4193  -5.3715   3.0838
 PGK  H12   H   HCH2   0   0.226    2.3244  -5.7056   1.7461
 PGK  H41   H   HCH2   0   0.211    7.5711  -4.4770   0.2400
 PGK  H42   H   HCH2   0   0.202    6.7170  -4.3204  -1.2964
 PGK  H5    H   HCH1   0   0.235    7.7382  -1.9914   0.3782
 PGK  HO5   H   HOH1   0   0.441    6.6546  -2.0324  -2.2173
 PGK  H61   H   HCH2   0   0.198    9.5284  -3.4193  -0.5415
 PGK  H62   H   HCH2   0   0.191    8.8543  -3.2469  -2.1626
 PGK  HO6   H   HOH1   0   0.453   10.4894  -1.6681  -1.7346
 PGK  H31   H   HCH2   0   0.252    2.8593  -3.4835   4.7142
 PGK  H32   H   HCH2   0   0.263    1.4033  -2.5305   4.4303
 PGK  H121  H   HCH2   0   0.256    4.2194  -0.0135   2.4534
 PGK  H122  H   HCH2   0   0.280    4.7816  -1.2916   1.4002
 PGK  H131  H   HCH2   0   0.221    6.9199  -1.4412   2.6820
 PGK  H132  H   HCH2   0   0.221    6.3900  -0.1496   3.7381
 PGK  H141  H   HCH2   0   0.216    6.2653   1.3976   1.7662
 PGK  H142  H   HCH2   0   0.224    6.7571   0.0911   0.7155
 PGK  H151  H   HCH2   0   0.204    8.8748  -0.1213   2.1825
 PGK  H152  H   HCH2   0   0.207    8.3997   1.3883   2.9313
 PGK  H161  H   HCH2   0   0.202    8.3977   2.4335   0.5825
 PGK  H162  H   HCH2   0   0.219    9.0288   0.9082  -0.0142
 PGK  H171  H   HCH2   0   0.204   11.0025   1.1541   1.5348
 PGK  H172  H   HCH2   0   0.204   10.3781   2.7057   2.0524
 PGK  H181  H   HCH2   0   0.205   10.5262   3.5323  -0.3231
 PGK  H182  H   HCH2   0   0.205   11.1936   1.9856  -0.8016
 PGK  H191  H   HCH2   0   0.205   13.1237   2.3441   0.7611
 PGK  H192  H   HCH2   0   0.205   12.4548   3.8954   1.2207
 PGK  H201  H   HCH2   0   0.205   12.6431   4.6749  -1.1557
 PGK  H202  H   HCH2   0   0.206   13.3268   3.1267  -1.6040
 PGK  H211  H   HCH2   0   0.205   15.2406   3.5197  -0.0361
 PGK  H212  H   HCH2   0   0.206   14.5562   5.0691   0.4070
 PGK  H221  H   HCH2   0   0.205   14.7560   5.8366  -1.9686
 PGK  H222  H   HCH2   0   0.206   15.4432   4.2879  -2.4097
 PGK  H231  H   HCH2   0   0.205   17.3549   4.6890  -0.8445
 PGK  H232  H   HCH2   0   0.206   16.6675   6.2375  -0.4025
 PGK  H241  H   HCH2   0   0.205   16.8677   7.0078  -2.7746
 PGK  H242  H   HCH2   0   0.205   17.5492   5.4585  -3.2220
 PGK  H251  H   HCH2   0   0.209   19.4676   5.8496  -1.6682
 PGK  H252  H   HCH2   0   0.209   18.7873   7.3947  -1.2133
 PGK  H261  H   HCH3   0   0.225   20.5680   7.6885  -2.9447
 PGK  H262  H   HCH3   0   0.215   19.6749   6.6524  -4.0546
 PGK  H263  H   HCH3   0   0.216   19.0084   8.2096  -3.5738

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
 PGK  C48  C47   single  1.522  0.020  1.522
 PGK  C48  H481  single  0.970  0.020  1.090
 PGK  C48  H482  single  0.970  0.020  1.090
 PGK  C48  H483  single  0.970  0.020  1.090
 PGK  C47  C46   single  1.524  0.020  1.524
 PGK  C47  H471  single  0.970  0.020  1.090
 PGK  C47  H472  single  0.970  0.020  1.090
 PGK  C46  C45   single  1.523  0.020  1.523
 PGK  C46  H461  single  0.970  0.020  1.090
 PGK  C46  H462  single  0.970  0.020  1.090
 PGK  C45  C44   single  1.524  0.020  1.524
 PGK  C45  H451  single  0.970  0.020  1.090
 PGK  C45  H452  single  0.970  0.020  1.090
 PGK  C44  C43   single  1.523  0.020  1.523
 PGK  C44  H441  single  0.970  0.020  1.090
 PGK  C44  H442  single  0.970  0.020  1.090
 PGK  C43  C42   single  1.524  0.020  1.524
 PGK  C43  H431  single  0.970  0.020  1.090
 PGK  C43  H432  single  0.970  0.020  1.090
 PGK  C42  C41   single  1.524  0.020  1.524
 PGK  C42  H421  single  0.970  0.020  1.090
 PGK  C42  H422  single  0.970  0.020  1.090
 PGK  C41  C40   single  1.518  0.020  1.518
 PGK  C41  H411  single  0.970  0.020  1.090
 PGK  C41  H412  single  0.970  0.020  1.090
 PGK  C40  BR2   single  1.975  0.020  1.975
 PGK  C40  C39   single  1.518  0.020  1.518
 PGK  C40  H40   single  0.970  0.020  1.090
 PGK  C39  BR1   single  1.975  0.020  1.975
 PGK  C39  C38   single  1.518  0.020  1.518
 PGK  C39  H39   single  0.970  0.020  1.090
 PGK  C38  C37   single  1.524  0.020  1.524
 PGK  C38  H381  single  0.970  0.020  1.090
 PGK  C38  H382  single  0.970  0.020  1.090
 PGK  C37  C36   single  1.524  0.020  1.524
 PGK  C37  H371  single  0.970  0.020  1.090
 PGK  C37  H372  single  0.970  0.020  1.090
 PGK  C36  C35   single  1.524  0.020  1.524
 PGK  C36  H361  single  0.970  0.020  1.090
 PGK  C36  H362  single  0.970  0.020  1.090
 PGK  C35  C34   single  1.523  0.020  1.523
 PGK  C35  H351  single  0.970  0.020  1.090
 PGK  C35  H352  single  0.970  0.020  1.090
 PGK  C34  C33   single  1.523  0.020  1.523
 PGK  C34  H341  single  0.970  0.020  1.090
 PGK  C34  H342  single  0.970  0.020  1.090
 PGK  C33  C32   single  1.525  0.020  1.525
 PGK  C33  H331  single  0.970  0.020  1.090
 PGK  C33  H332  single  0.970  0.020  1.090
 PGK  C32  C31   single  1.505  0.020  1.505
 PGK  C32  H321  single  0.970  0.020  1.090
 PGK  C32  H322  single  0.970  0.020  1.090
 PGK  C31  O31   double  1.206  0.020  1.206
 PGK  C31  O2    single  1.330  0.020  1.330
 PGK  O2   C2    single  1.433  0.020  1.433
 PGK  C2   C1    single  1.516  0.020  1.516
 PGK  C2   C3    single  1.515  0.020  1.515
 PGK  C2   H2    single  0.970  0.020  1.090
 PGK  C1   O3P   single  1.409  0.020  1.409
 PGK  C1   H11   single  0.970  0.020  1.090
 PGK  C1   H12   single  0.970  0.020  1.090
 PGK  O3P  P     single  1.643  0.020  1.643
 PGK  P    O1P   deloc   1.499  0.020  1.499
 PGK  P    O2P   deloc   1.498  0.020  1.498
 PGK  P    O4P   single  1.641  0.020  1.641
 PGK  O4P  C4    single  1.412  0.020  1.412
 PGK  C4   C5    single  1.520  0.020  1.520
 PGK  C4   H41   single  0.970  0.020  1.090
 PGK  C4   H42   single  0.970  0.020  1.090
 PGK  C5   O5    single  1.407  0.020  1.407
 PGK  C5   C6    single  1.520  0.020  1.520
 PGK  C5   H5    single  0.970  0.020  1.090
 PGK  O5   HO5   single  0.850  0.020  0.980
 PGK  C6   O6    single  1.407  0.020  1.407
 PGK  C6   H61   single  0.970  0.020  1.090
 PGK  C6   H62   single  0.970  0.020  1.090
 PGK  O6   HO6   single  0.850  0.020  0.980
 PGK  C3   O3    single  1.422  0.020  1.422
 PGK  C3   H31   single  0.970  0.020  1.090
 PGK  C3   H32   single  0.970  0.020  1.090
 PGK  O3   C11   single  1.334  0.020  1.334
 PGK  C11  O11   double  1.204  0.020  1.204
 PGK  C11  C12   single  1.502  0.020  1.502
 PGK  C12  C13   single  1.519  0.020  1.519
 PGK  C12  H121  single  0.970  0.020  1.090
 PGK  C12  H122  single  0.970  0.020  1.090
 PGK  C13  C14   single  1.523  0.020  1.523
 PGK  C13  H131  single  0.970  0.020  1.090
 PGK  C13  H132  single  0.970  0.020  1.090
 PGK  C14  C15   single  1.524  0.020  1.524
 PGK  C14  H141  single  0.970  0.020  1.090
 PGK  C14  H142  single  0.970  0.020  1.090
 PGK  C15  C16   single  1.523  0.020  1.523
 PGK  C15  H151  single  0.970  0.020  1.090
 PGK  C15  H152  single  0.970  0.020  1.090
 PGK  C16  C17   single  1.524  0.020  1.524
 PGK  C16  H161  single  0.970  0.020  1.090
 PGK  C16  H162  single  0.970  0.020  1.090
 PGK  C17  C18   single  1.523  0.020  1.523
 PGK  C17  H171  single  0.970  0.020  1.090
 PGK  C17  H172  single  0.970  0.020  1.090
 PGK  C18  C19   single  1.524  0.020  1.524
 PGK  C18  H181  single  0.970  0.020  1.090
 PGK  C18  H182  single  0.970  0.020  1.090
 PGK  C19  C20   single  1.523  0.020  1.523
 PGK  C19  H191  single  0.970  0.020  1.090
 PGK  C19  H192  single  0.970  0.020  1.090
 PGK  C20  C21   single  1.524  0.020  1.524
 PGK  C20  H201  single  0.970  0.020  1.090
 PGK  C20  H202  single  0.970  0.020  1.090
 PGK  C21  C22   single  1.523  0.020  1.523
 PGK  C21  H211  single  0.970  0.020  1.090
 PGK  C21  H212  single  0.970  0.020  1.090
 PGK  C22  C23   single  1.524  0.020  1.524
 PGK  C22  H221  single  0.970  0.020  1.090
 PGK  C22  H222  single  0.970  0.020  1.090
 PGK  C23  C24   single  1.523  0.020  1.523
 PGK  C23  H231  single  0.970  0.020  1.090
 PGK  C23  H232  single  0.970  0.020  1.090
 PGK  C24  C25   single  1.524  0.020  1.524
 PGK  C24  H241  single  0.970  0.020  1.090
 PGK  C24  H242  single  0.970  0.020  1.090
 PGK  C25  C26   single  1.522  0.020  1.522
 PGK  C25  H251  single  0.970  0.020  1.090
 PGK  C25  H252  single  0.970  0.020  1.090
 PGK  C26  H261  single  0.970  0.020  1.090
 PGK  C26  H262  single  0.970  0.020  1.090
 PGK  C26  H263  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
 PGK  H483  C48  H482  107.47  3.000
 PGK  H483  C48  H481  107.69  3.000
 PGK  H482  C48  H481  107.58  3.000
 PGK  H483  C48  C47   111.10  3.000
 PGK  H482  C48  C47   111.08  3.000
 PGK  H481  C48  C47   111.73  3.000
 PGK  H472  C47  H471  106.01  3.000
 PGK  H472  C47  C46   109.24  3.000
 PGK  H471  C47  C46   109.35  3.000
 PGK  H472  C47  C48   109.60  3.000
 PGK  H471  C47  C48   109.63  3.000
 PGK  C46   C47  C48   112.77  3.000
 PGK  H462  C46  H461  105.91  3.000
 PGK  H462  C46  C45   109.36  3.000
 PGK  H461  C46  C45   109.37  3.000
 PGK  H462  C46  C47   109.35  3.000
 PGK  H461  C46  C47   109.19  3.000
 PGK  C45   C46  C47   113.39  3.000
 PGK  H452  C45  H451  105.96  3.000
 PGK  H452  C45  C44   109.27  3.000
 PGK  H451  C45  C44   109.48  3.000
 PGK  H452  C45  C46   109.32  3.000
 PGK  H451  C45  C46   109.38  3.000
 PGK  C44   C45  C46   113.18  3.000
 PGK  H442  C44  H441  105.96  3.000
 PGK  H442  C44  C43   109.33  3.000
 PGK  H441  C44  C43   109.29  3.000
 PGK  H442  C44  C45   109.50  3.000
 PGK  H441  C44  C45   109.22  3.000
 PGK  C43   C44  C45   113.27  3.000
 PGK  H432  C43  H431  106.06  3.000
 PGK  H432  C43  C42   109.35  3.000
 PGK  H431  C43  C42   109.64  3.000
 PGK  H432  C43  C44   109.34  3.000
 PGK  H431  C43  C44   109.42  3.000
 PGK  C42   C43  C44   112.81  3.000
 PGK  H422  C42  H421  106.32  3.000
 PGK  H422  C42  C41   110.19  3.000
 PGK  H421  C42  C41   109.35  3.000
 PGK  H422  C42  C43   109.31  3.000
 PGK  H421  C42  C43   109.21  3.000
 PGK  C41   C42  C43   112.29  3.000
 PGK  H412  C41  H411  106.39  3.000
 PGK  H412  C41  C40   105.76  3.000
 PGK  H411  C41  C40   111.14  3.000
 PGK  H412  C41  C42   108.65  3.000
 PGK  H411  C41  C42   110.29  3.000
 PGK  C40   C41  C42   114.19  3.000
 PGK  H40   C40  C39   105.58  3.000
 PGK  H40   C40  BR2   104.55  3.000
 PGK  C39   C40  BR2   111.16  3.000
 PGK  H40   C40  C41   108.77  3.000
 PGK  C39   C40  C41   115.16  3.000
 PGK  BR2   C40  C41   110.90  3.000
 PGK  H39   C39  C38   108.88  3.000
 PGK  H39   C39  BR1   104.49  3.000
 PGK  C38   C39  BR1   110.81  3.000
 PGK  H39   C39  C40   105.56  3.000
 PGK  C38   C39  C40   115.10  3.000
 PGK  BR1   C39  C40   111.29  3.000
 PGK  H382  C38  H381  106.41  3.000
 PGK  H382  C38  C37   110.59  3.000
 PGK  H381  C38  C37   108.41  3.000
 PGK  H382  C38  C39   111.13  3.000
 PGK  H381  C38  C39   105.78  3.000
 PGK  C37   C38  C39   114.08  3.000
 PGK  H372  C37  H371  106.45  3.000
 PGK  H372  C37  C36   108.99  3.000
 PGK  H371  C37  C36   109.36  3.000
 PGK  H372  C37  C38   109.08  3.000
 PGK  H371  C37  C38   110.41  3.000
 PGK  C36   C37  C38   112.37  3.000
 PGK  H362  C36  H361  106.26  3.000
 PGK  H362  C36  C35   109.81  3.000
 PGK  H361  C36  C35   109.08  3.000
 PGK  H362  C36  C37   109.75  3.000
 PGK  H361  C36  C37   109.21  3.000
 PGK  C35   C36  C37   112.53  3.000
 PGK  H352  C35  H351  106.08  3.000
 PGK  H352  C35  C34   108.94  3.000
 PGK  H351  C35  C34   109.64  3.000
 PGK  H352  C35  C36   108.82  3.000
 PGK  H351  C35  C36   109.60  3.000
 PGK  C34   C35  C36   113.48  3.000
 PGK  H342  C34  H341  106.23  3.000
 PGK  H342  C34  C33   109.78  3.000
 PGK  H341  C34  C33   109.20  3.000
 PGK  H342  C34  C35   109.87  3.000
 PGK  H341  C34  C35   109.14  3.000
 PGK  C33   C34  C35   112.42  3.000
 PGK  H332  C33  H331  106.55  3.000
 PGK  H332  C33  C32   109.25  3.000
 PGK  H331  C33  C32   109.99  3.000
 PGK  H332  C33  C34   108.86  3.000
 PGK  H331  C33  C34   109.76  3.000
 PGK  C32   C33  C34   112.26  3.000
 PGK  H322  C32  H321  106.34  3.000
 PGK  H322  C32  C31   107.52  3.000
 PGK  H321  C32  C31   109.79  3.000
 PGK  H322  C32  C33   110.00  3.000
 PGK  H321  C32  C33   110.57  3.000
 PGK  C31   C32  C33   112.39  3.000
 PGK  O2    C31  O31   123.63  3.000
 PGK  O2    C31  C32   111.91  3.000
 PGK  O31   C31  C32   124.47  3.000
 PGK  C2    O2   C31   119.42  3.000
 PGK  H2    C2   C3    105.91  3.000
 PGK  H2    C2   C1    106.76  3.000
 PGK  C3    C2   C1    115.83  3.000
 PGK  H2    C2   O2    110.27  3.000
 PGK  C3    C2   O2    106.72  3.000
 PGK  C1    C2   O2    111.20  3.000
 PGK  H12   C1   H11   106.95  3.000
 PGK  H12   C1   O3P   111.62  3.000
 PGK  H11   C1   O3P   111.58  3.000
 PGK  H12   C1   C2    108.41  3.000
 PGK  H11   C1   C2    107.62  3.000
 PGK  O3P   C1   C2    110.49  3.000
 PGK  P     O3P  C1    117.44  3.000
 PGK  O4P   P    O2P   109.71  3.000
 PGK  O4P   P    O1P   110.36  3.000
 PGK  O2P   P    O1P   119.66  3.000
 PGK  O4P   P    O3P    94.43  3.000
 PGK  O2P   P    O3P   109.52  3.000
 PGK  O1P   P    O3P   110.25  3.000
 PGK  C4    O4P  P     116.47  3.000
 PGK  H42   C4   H41   107.02  3.000
 PGK  H42   C4   C5    109.21  3.000
 PGK  H41   C4   C5    109.26  3.000
 PGK  H42   C4   O4P   111.23  3.000
 PGK  H41   C4   O4P   110.61  3.000
 PGK  C5    C4   O4P   109.46  3.000
 PGK  H5    C5   C6    108.11  3.000
 PGK  H5    C5   O5    105.70  3.000
 PGK  C6    C5   O5    112.34  3.000
 PGK  H5    C5   C4    108.37  3.000
 PGK  C6    C5   C4    109.85  3.000
 PGK  O5    C5   C4    112.24  3.000
 PGK  HO5   O5   C5    108.55  3.000
 PGK  H62   C6   H61   106.69  3.000
 PGK  H62   C6   O6    111.51  3.000
 PGK  H61   C6   O6    111.68  3.000
 PGK  H62   C6   C5    109.35  3.000
 PGK  H61   C6   C5    108.57  3.000
 PGK  O6    C6   C5    108.96  3.000
 PGK  HO6   O6   C6    107.99  3.000
 PGK  H32   C3   H31   107.90  3.000
 PGK  H32   C3   O3    106.42  3.000
 PGK  H31   C3   O3    111.77  3.000
 PGK  H32   C3   C2    109.21  3.000
 PGK  H31   C3   C2    109.15  3.000
 PGK  O3    C3   C2    112.24  3.000
 PGK  C11   O3   C3    119.53  3.000
 PGK  C12   C11  O11   125.25  3.000
 PGK  C12   C11  O3    110.97  3.000
 PGK  O11   C11  O3    123.77  3.000
 PGK  H122  C12  H121  106.17  3.000
 PGK  H122  C12  C13   109.70  3.000
 PGK  H121  C12  C13   111.08  3.000
 PGK  H122  C12  C11   106.51  3.000
 PGK  H121  C12  C11   109.38  3.000
 PGK  C13   C12  C11   113.64  3.000
 PGK  H132  C13  H131  106.31  3.000
 PGK  H132  C13  C14   109.69  3.000
 PGK  H131  C13  C14   108.94  3.000
 PGK  H132  C13  C12   110.00  3.000
 PGK  H131  C13  C12   109.45  3.000
 PGK  C14   C13  C12   112.27  3.000
 PGK  H142  C14  H141  105.86  3.000
 PGK  H142  C14  C15   109.55  3.000
 PGK  H141  C14  C15   109.67  3.000
 PGK  H142  C14  C13   109.19  3.000
 PGK  H141  C14  C13   109.92  3.000
 PGK  C15   C14  C13   112.42  3.000
 PGK  H152  C15  H151  106.04  3.000
 PGK  H152  C15  C16   110.11  3.000
 PGK  H151  C15  C16   108.67  3.000
 PGK  H152  C15  C14   109.23  3.000
 PGK  H151  C15  C14   109.01  3.000
 PGK  C16   C15  C14   113.50  3.000
 PGK  H162  C16  H161  106.51  3.000
 PGK  H162  C16  C17   109.33  3.000
 PGK  H161  C16  C17   109.21  3.000
 PGK  H162  C16  C15   108.51  3.000
 PGK  H161  C16  C15   109.98  3.000
 PGK  C17   C16  C15   113.08  3.000
 PGK  H172  C17  H171  106.03  3.000
 PGK  H172  C17  C18   109.39  3.000
 PGK  H171  C17  C18   109.20  3.000
 PGK  H172  C17  C16   109.24  3.000
 PGK  H171  C17  C16   109.33  3.000
 PGK  C18   C17  C16   113.39  3.000
 PGK  H182  C18  H181  106.08  3.000
 PGK  H182  C18  C19   109.34  3.000
 PGK  H181  C18  C19   109.23  3.000
 PGK  H182  C18  C17   109.24  3.000
 PGK  H181  C18  C17   109.46  3.000
 PGK  C19   C18  C17   113.23  3.000
 PGK  H192  C19  H191  106.04  3.000
 PGK  H192  C19  C20   109.32  3.000
 PGK  H191  C19  C20   109.33  3.000
 PGK  H192  C19  C18   109.20  3.000
 PGK  H191  C19  C18   109.34  3.000
 PGK  C20   C19  C18   113.34  3.000
 PGK  H202  C20  H201  106.05  3.000
 PGK  H202  C20  C21   109.30  3.000
 PGK  H201  C20  C21   109.27  3.000
 PGK  H202  C20  C19   109.32  3.000
 PGK  H201  C20  C19   109.36  3.000
 PGK  C21   C20  C19   113.28  3.000
 PGK  H212  C21  H211  106.05  3.000
 PGK  H212  C21  C22   109.33  3.000
 PGK  H211  C21  C22   109.35  3.000
 PGK  H212  C21  C20   109.26  3.000
 PGK  H211  C21  C20   109.33  3.000
 PGK  C22   C21  C20   113.27  3.000
 PGK  H222  C22  H221  106.05  3.000
 PGK  H222  C22  C23   109.27  3.000
 PGK  H221  C22  C23   109.29  3.000
 PGK  H222  C22  C21   109.31  3.000
 PGK  H221  C22  C21   109.34  3.000
 PGK  C23   C22  C21   113.32  3.000
 PGK  H232  C23  H231  106.05  3.000
 PGK  H232  C23  C24   109.33  3.000
 PGK  H231  C23  C24   109.37  3.000
 PGK  H232  C23  C22   109.29  3.000
 PGK  H231  C23  C22   109.31  3.000
 PGK  C24   C23  C22   113.24  3.000
 PGK  H242  C24  H241  106.03  3.000
 PGK  H242  C24  C25   109.19  3.000
 PGK  H241  C24  C25   109.27  3.000
 PGK  H242  C24  C23   109.36  3.000
 PGK  H241  C24  C23   109.35  3.000
 PGK  C25   C24  C23   113.38  3.000
 PGK  H252  C25  H251  106.03  3.000
 PGK  H252  C25  C26   109.49  3.000
 PGK  H251  C25  C26   109.72  3.000
 PGK  H252  C25  C24   109.26  3.000
 PGK  H251  C25  C24   109.26  3.000
 PGK  C26   C25  C24   112.85  3.000
 PGK  H263  C26  H262  107.50  3.000
 PGK  H263  C26  H261  107.56  3.000
 PGK  H262  C26  H261  107.63  3.000
 PGK  H263  C26  C25   111.02  3.000
 PGK  H262  C26  C25   111.25  3.000
 PGK  H261  C26  C25   111.67  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
 PGK  Var_01  C45   C46  C47  C48  -179.94  30.0  3
 PGK  Var_02  C44   C45  C46  C47  -178.62  30.0  3
 PGK  Var_03  C43   C44  C45  C46  -179.66  30.0  3
 PGK  Var_04  C42   C43  C44  C45  -177.19  30.0  3
 PGK  Var_05  C41   C42  C43  C44  -179.36  30.0  3
 PGK  Var_06  C40   C41  C42  C43  -168.78  30.0  3
 PGK  Var_07  C36   C37  C38  C39  -170.80  30.0  3
 PGK  Var_08  C35   C36  C37  C38   176.00  30.0  3
 PGK  Var_09  C34   C35  C36  C37  -176.08  30.0  3
 PGK  Var_10  C33   C34  C35  C36   175.66  30.0  3
 PGK  Var_11  C32   C33  C34  C35  -176.06  30.0  3
 PGK  Var_12  C31   C32  C33  C34   175.97  30.0  3
 PGK  Var_13  O31   C31  C32  C33    36.96  30.0  3
 PGK  Var_14  O1P   P    O3P  C1    -39.30  30.0  3
 PGK  Var_15  C5    C4   O4P  P     166.95  30.0  3
 PGK  Var_16  O11   C11  O3   C3     -8.12  30.0  3
 PGK  Var_17  C13   C12  C11  O3    162.86  30.0  3
 PGK  Var_18  C14   C13  C12  C11   176.97  30.0  3
 PGK  Var_19  C15   C14  C13  C12  -178.17  30.0  3
 PGK  Var_20  C16   C15  C14  C13   166.56  30.0  3
 PGK  Var_21  C17   C16  C15  C14   173.89  30.0  3
 PGK  Var_22  C18   C17  C16  C15   176.25  30.0  3
 PGK  Var_23  C19   C18  C17  C16   178.09  30.0  3
 PGK  Var_24  C20   C19  C18  C17   179.31  30.0  3
 PGK  Var_25  C21   C20  C19  C18   179.29  30.0  3
 PGK  Var_26  C22   C21  C20  C19   179.85  30.0  3
 PGK  Var_27  C23   C22  C21  C20   179.86  30.0  3
 PGK  Var_28  C24   C23  C22  C21  -179.95  30.0  3
 PGK  Var_29  C25   C24  C23  C22  -179.72  30.0  3
 PGK  Var_30  C26   C25  C24  C23  -179.60  30.0  3
 PGK  Var_31  H481  C48  C47  C46  -179.61  30.0  3
 PGK  Var_32  H11   C1   O3P  P      70.18  30.0  1
 PGK  Var_33  H31   C3   O3   C11    20.24  30.0  1
 PGK  Var_34  H261  C26  C25  C24  -179.25  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
 PGK  chir_01  C40  C41  BR2  C39  positiv
 PGK  chir_02  C39  BR1  C38  C40  negativ
 PGK  chir_03  C2   O2   C1   C3   negativ
 PGK  chir_05  C5   C4   O5   C6   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
 PGK  plan-1  C32  0.020
 PGK  plan-1  C31  0.020
 PGK  plan-1  O31  0.020
 PGK  plan-1  O2   0.020
 PGK  plan-2  O3   0.020
 PGK  plan-2  C11  0.020
 PGK  plan-2  O11  0.020
 PGK  plan-2  C12  0.020

