# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  9 23:33:10 2021
#   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  130  53  .  2021-08-19  2022-11-17
;
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  -0.663  50.0742  71.6543  57.3796
 PGK  C47   C   CH2   0  -0.421  49.2375  72.5701  56.4982
 PGK  C46   C   CH2   0  -0.403  47.8932  71.9647  56.1111
 PGK  C45   C   CH2   0  -0.423  47.0588  72.8849  55.2315
 PGK  C44   C   CH2   0  -0.408  45.7110  72.2986  54.8291
 PGK  C43   C   CH2   0  -0.430  44.8905  73.2518  53.9714
 PGK  C42   C   CH2   0  -0.409  43.5542  72.6766  53.5225
 PGK  C41   C   CH2   0  -0.418  42.7542  73.6837  52.7055
 PGK  C40   C   CH1   0  -0.304  41.3664  73.2102  52.3158
 PGK  BR2   BR  BR    0  -0.125  41.4836  71.7271  51.0126
 PGK  C39   C   CH1   0  -0.323  40.4183  74.2884  51.8228
 PGK  BR1   BR  BR    0  -0.115  41.1137  75.1627  50.1914
 PGK  C38   C   CH2   0  -0.401  38.9888  73.8255  51.5996
 PGK  C37   C   CH2   0  -0.430  37.9544  74.9425  51.5521
 PGK  C36   C   CH2   0  -0.408  36.5655  74.3953  51.2460
 PGK  C35   C   CH2   0  -0.429  35.4705  75.4543  51.2438
 PGK  C34   C   CH2   0  -0.426  34.1342  74.8968  50.7662
 PGK  C33   C   CH2   0  -0.434  32.9892  75.9040  50.7472
 PGK  C32   C   CH2   0  -0.590  32.5147  76.2948  52.1420
 PGK  C31   C   C     0   0.609  31.3455  77.2414  52.1098
 PGK  O31   O   O     0  -0.435  30.5254  77.2912  51.2311
 PGK  O2    O   O2    0  -0.474  31.3199  78.0241  53.1941
 PGK  C2    C   CH1   0  -0.043  30.3444  79.0633  53.3037
 PGK  C1    C   CH2   0  -0.209  29.6900  78.9765  54.6624
 PGK  O3P   O   O2    0  -0.580  30.6614  79.1825  55.6907
 PGK  P     P   P     0   1.467  30.3595  80.1987  56.8874
 PGK  O1P   O   O     0  -0.703  29.1467  79.9188  57.6810
 PGK  O2P   O   OH1   0  -0.718  31.7501  80.1991  57.6586
 PGK  O4P   O   O2    0  -0.589  30.3984  81.6093  56.1483
 PGK  C4    C   CH2   0  -0.186  29.5065  82.6800  56.4784
 PGK  C5    C   CH1   0  -0.028  28.1596  82.5302  55.8017
 PGK  O5    O   OH1   0  -0.662  28.3807  82.5046  54.4088
 PGK  C6    C   CH2   0  -0.201  27.2350  83.6960  56.1685
 PGK  O6    O   OH1   0  -0.666  26.8632  83.6988  57.5272
 PGK  C3    C   CH2   0  -0.211  31.0336  80.3985  53.0655
 PGK  O3    O   O2    0  -0.447  31.5032  80.4620  51.7240
 PGK  C11   C   C     0   0.576  32.7674  80.2191  51.3606
 PGK  O11   O   O     0  -0.428  33.0035  80.2131  50.1802
 PGK  C12   C   CH2   0  -0.655  33.8200  80.0013  52.4176
 PGK  C13   C   CH2   0  -0.418  35.1643  79.5820  51.8401
 PGK  C14   C   CH2   0  -0.420  36.1472  79.1707  52.9290
 PGK  C15   C   CH2   0  -0.418  37.5219  78.8332  52.3691
 PGK  C16   C   CH2   0  -0.419  38.5280  78.3937  53.4250
 PGK  C17   C   CH2   0  -0.418  39.9242  78.2016  52.8470
 PGK  C18   C   CH2   0  -0.424  40.9753  77.7849  53.8685
 PGK  C19   C   CH2   0  -0.418  42.3758  77.7303  53.2700
 PGK  C20   C   CH2   0  -0.418  43.4694  77.3679  54.2663
 PGK  C21   C   CH2   0  -0.418  44.8583  77.3691  53.6382
 PGK  C22   C   CH2   0  -0.430  45.9753  77.0611  54.6279
 PGK  C23   C   CH2   0  -0.423  47.3816  77.1359  54.0381
 PGK  C24   C   CH2   0  -0.438  47.6225  76.1585  52.8919
 PGK  C25   C   CH2   0  -0.421  49.0737  76.0887  52.4218
 PGK  C26   C   CH3   0  -0.673  50.0278  75.4952  53.4515
 PGK  H481  H   HCH3  0   0.216  49.5530  71.4164  58.3089
 PGK  H482  H   HCH3  0   0.226  51.0271  72.1140  57.6442
 PGK  H483  H   HCH3  0   0.216  50.2912  70.7109  56.8752
 PGK  H471  H   HCH2  0   0.212  49.7961  72.8149  55.5892
 PGK  H472  H   HCH2  0   0.209  49.0688  73.5221  57.0109
 PGK  H461  H   HCH2  0   0.206  47.3325  71.7166  57.0194
 PGK  H462  H   HCH2  0   0.206  48.0594  71.0146  55.5912
 PGK  H451  H   HCH2  0   0.211  47.6254  73.1315  54.3265
 PGK  H452  H   HCH2  0   0.209  46.8997  73.8380  55.7495
 PGK  H441  H   HCH2  0   0.208  45.1441  72.0335  55.7283
 PGK  H442  H   HCH2  0   0.208  45.8701  71.3614  54.2848
 PGK  H431  H   HCH2  0   0.213  45.4728  73.5357  53.0881
 PGK  H432  H   HCH2  0   0.219  44.7170  74.1804  54.5259
 PGK  H421  H   HCH2  0   0.219  42.9713  72.3743  54.3990
 PGK  H422  H   HCH2  0   0.224  43.7309  71.7677  52.9412
 PGK  H411  H   HCH2  0   0.247  43.3221  73.9961  51.8263
 PGK  H412  H   HCH2  0   0.248  42.6155  74.5852  53.3154
 PGK  H40   H   HCH1  0   0.314  40.8809  72.7684  53.1921
 PGK  H39   H   HCH1  0   0.307  40.4325  75.0732  52.5877
 PGK  H381  H   HCH2  0   0.250  38.7460  73.1604  52.4359
 PGK  H382  H   HCH2  0   0.247  38.9236  73.2129  50.6978
 PGK  H371  H   HCH2  0   0.222  38.2193  75.6846  50.7928
 PGK  H372  H   HCH2  0   0.227  37.9483  75.4735  52.5104
 PGK  H361  H   HCH2  0   0.215  36.3109  73.6157  51.9719
 PGK  H362  H   HCH2  0   0.214  36.5903  73.9008  50.2686
 PGK  H351  H   HCH2  0   0.213  35.7650  76.2846  50.5917
 PGK  H352  H   HCH2  0   0.217  35.3787  75.8764  52.2502
 PGK  H341  H   HCH2  0   0.215  33.8509  74.0368  51.3830
 PGK  H342  H   HCH2  0   0.228  34.2650  74.5077  49.7523
 PGK  H331  H   HCH2  0   0.242  32.1512  75.4795  50.1920
 PGK  H332  H   HCH2  0   0.224  33.3008  76.7991  50.1980
 PGK  H321  H   HCH2  0   0.260  33.3223  76.7252  52.7374
 PGK  H322  H   HCH2  0   0.288  32.1884  75.4009  52.6866
 PGK  H2    H   HCH1  0   0.283  29.5552  78.9265  52.5602
 PGK  H11   H   HCH2  0   0.279  29.2376  77.9935  54.7986
 PGK  H12   H   HCH2  0   0.255  28.8846  79.7158  54.6956
 PGK  HO2P  H   HOH1  0   0.505  31.8297  79.5171  58.3394
 PGK  H41   H   HCH2  0   0.258  30.0021  83.5895  56.1340
 PGK  H42   H   HCH2  0   0.240  29.3791  82.7565  57.5594
 PGK  H5    H   HCH1  0   0.225  27.6895  81.5993  56.1455
 PGK  HO5   H   HOH1  0   0.460  27.5745  82.2046  53.9777
 PGK  H61   H   HCH2  0   0.235  26.3160  83.5946  55.5842
 PGK  H62   H   HCH2  0   0.213  27.7012  84.6419  55.8658
 PGK  HO6   H   HOH1  0   0.455  27.5451  84.1414  58.0392
 PGK  H31   H   HCH2  0   0.256  31.8308  80.5757  53.7867
 PGK  H32   H   HCH2  0   0.279  30.3020  81.1980  53.1803
 PGK  H121  H   HCH2  0   0.274  33.4806  79.2597  53.1431
 PGK  H122  H   HCH2  0   0.295  33.9302  80.9307  52.9880
 PGK  H131  H   HCH2  0   0.231  35.5886  80.4030  51.2571
 PGK  H132  H   HCH2  0   0.227  35.0296  78.7503  51.1420
 PGK  H141  H   HCH2  0   0.211  35.7493  78.3064  53.4719
 PGK  H142  H   HCH2  0   0.217  36.2425  79.9736  53.6680
 PGK  H151  H   HCH2  0   0.210  37.9164  79.7101  51.8443
 PGK  H152  H   HCH2  0   0.215  37.4224  78.0473  51.6114
 PGK  H161  H   HCH2  0   0.208  38.1869  77.4636  53.8936
 PGK  H162  H   HCH2  0   0.212  38.5685  79.1403  54.2259
 PGK  H171  H   HCH2  0   0.210  40.2425  79.1385  52.3765
 PGK  H172  H   HCH2  0   0.207  39.8830  77.4617  52.0387
 PGK  H181  H   HCH2  0   0.204  40.7127  76.8085  54.2934
 PGK  H182  H   HCH2  0   0.215  40.9676  78.4895  54.7076
 PGK  H191  H   HCH2  0   0.211  42.6104  78.7047  52.8274
 PGK  H192  H   HCH2  0   0.204  42.3862  77.0154  52.4389
 PGK  H201  H   HCH2  0   0.206  43.2616  76.3813  54.6971
 PGK  H202  H   HCH2  0   0.211  43.4476  78.0735  55.1044
 PGK  H211  H   HCH2  0   0.207  45.0458  78.3483  53.1821
 PGK  H212  H   HCH2  0   0.212  44.8752  76.6472  52.8155
 PGK  H221  H   HCH2  0   0.214  45.8231  76.0617  55.0504
 PGK  H222  H   HCH2  0   0.215  45.9084  77.7583  55.4696
 PGK  H231  H   HCH2  0   0.220  48.1002  76.9472  54.8411
 PGK  H232  H   HCH2  0   0.206  47.5811  78.1558  53.6899
 PGK  H241  H   HCH2  0   0.220  46.9913  76.4319  52.0419
 PGK  H242  H   HCH2  0   0.217  47.2970  75.1584  53.1996
 PGK  H251  H   HCH2  0   0.209  49.4143  77.0900  52.1393
 PGK  H252  H   HCH2  0   0.218  49.1179  75.4866  51.5101
 PGK  H261  H   HCH3  0   0.219  50.0909  76.1072  54.3517
 PGK  H262  H   HCH3  0   0.227  51.0374  75.4027  53.0492
 PGK  H263  H   HCH3  0   0.219  49.7017  74.4989  53.7588

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  1.522  0.020  1.522
 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  1.522  0.020  1.522
 PGK  C44  H441  single  0.970  0.020  1.090
 PGK  C44  H442  single  0.970  0.020  1.090
 PGK  C43  C42   single  1.523  0.020  1.523
 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  1.517  0.020  1.517
 PGK  C41  H411  single  0.970  0.020  1.090
 PGK  C41  H412  single  0.970  0.020  1.090
 PGK  C40  BR2   single  1.978  0.020  1.978
 PGK  C40  C39   single  1.518  0.020  1.518
 PGK  C40  H40   single  0.970  0.020  1.090
 PGK  C39  BR1   single  1.977  0.020  1.977
 PGK  C39  C38   single  1.519  0.020  1.519
 PGK  C39  H39   single  0.970  0.020  1.090
 PGK  C38  C37   single  1.523  0.020  1.523
 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  1.523  0.020  1.523
 PGK  C36  H361  single  0.970  0.020  1.090
 PGK  C36  H362  single  0.970  0.020  1.090
 PGK  C35  C34   single  1.525  0.020  1.525
 PGK  C35  H351  single  0.970  0.020  1.090
 PGK  C35  H352  single  0.970  0.020  1.090
 PGK  C34  C33   single  1.525  0.020  1.525
 PGK  C34  H341  single  0.970  0.020  1.090
 PGK  C34  H342  single  0.970  0.020  1.090
 PGK  C33  C32   single  1.524  0.020  1.524
 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  1.203  0.020  1.203
 PGK  C31  O2    single  1.338  0.020  1.338
 PGK  O2   C2    single  1.430  0.020  1.430
 PGK  C2   C1    single  1.511  0.020  1.511
 PGK  C2   C3    single  1.521  0.020  1.521
 PGK  C2   H2    single  0.970  0.020  1.090
 PGK  C1   O3P   single  1.430  0.020  1.430
 PGK  C1   H11   single  0.970  0.020  1.090
 PGK  C1   H12   single  0.970  0.020  1.090
 PGK  O3P  P     single  1.599  0.020  1.599
 PGK  P    O1P   double  1.476  0.020  1.476
 PGK  P    O2P   single  1.590  0.020  1.590
 PGK  P    O4P   single  1.593  0.020  1.593
 PGK  O2P  HO2P  single  0.850  0.020  0.980
 PGK  O4P  C4    single  1.432  0.020  1.432
 PGK  C4   C5    single  1.515  0.020  1.515
 PGK  C4   H41   single  0.970  0.020  1.090
 PGK  C4   H42   single  0.970  0.020  1.090
 PGK  C5   O5    single  1.411  0.020  1.411
 PGK  C5   C6    single  1.532  0.020  1.532
 PGK  C5   H5    single  0.970  0.020  1.090
 PGK  O5   HO5   single  0.850  0.020  0.980
 PGK  C6   O6    single  1.409  0.020  1.409
 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  1.423  0.020  1.423
 PGK  C3   H31   single  0.970  0.020  1.090
 PGK  C3   H32   single  0.970  0.020  1.090
 PGK  O3   C11   single  1.338  0.020  1.338
 PGK  C11  O11   double  1.204  0.020  1.204
 PGK  C11  C12   single  1.508  0.020  1.508
 PGK  C12  C13   single  1.522  0.020  1.522
 PGK  C12  H121  single  0.970  0.020  1.090
 PGK  C12  H122  single  0.970  0.020  1.090
 PGK  C13  C14   single  1.524  0.020  1.524
 PGK  C13  H131  single  0.970  0.020  1.090
 PGK  C13  H132  single  0.970  0.020  1.090
 PGK  C14  C15   single  1.522  0.020  1.522
 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  1.523  0.020  1.523
 PGK  C16  H161  single  0.970  0.020  1.090
 PGK  C16  H162  single  0.970  0.020  1.090
 PGK  C17  C18   single  1.524  0.020  1.524
 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  1.524  0.020  1.524
 PGK  C21  H211  single  0.970  0.020  1.090
 PGK  C21  H212  single  0.970  0.020  1.090
 PGK  C22  C23   single  1.527  0.020  1.527
 PGK  C22  H221  single  0.970  0.020  1.090
 PGK  C22  H222  single  0.970  0.020  1.090
 PGK  C23  C24   single  1.525  0.020  1.525
 PGK  C23  H231  single  0.970  0.020  1.090
 PGK  C23  H232  single  0.970  0.020  1.090
 PGK  C24  C25   single  1.527  0.020  1.527
 PGK  C24  H241  single  0.970  0.020  1.090
 PGK  C24  H242  single  0.970  0.020  1.090
 PGK  C25  C26   single  1.524  0.020  1.524
 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  107.62  3.000
 PGK  H483  C48  H481  107.45  3.000
 PGK  H482  C48  H481  107.61  3.000
 PGK  H483  C48  C47   111.21  3.000
 PGK  H482  C48  C47   111.55  3.000
 PGK  H481  C48  C47   111.21  3.000
 PGK  H472  C47  H471  105.85  3.000
 PGK  H472  C47  C46   109.17  3.000
 PGK  H471  C47  C46   109.14  3.000
 PGK  H472  C47  C48   109.69  3.000
 PGK  H471  C47  C48   109.58  3.000
 PGK  C46   C47  C48   113.14  3.000
 PGK  H462  C46  H461  105.94  3.000
 PGK  H462  C46  C45   109.46  3.000
 PGK  H461  C46  C45   109.59  3.000
 PGK  H462  C46  C47   109.33  3.000
 PGK  H461  C46  C47   109.31  3.000
 PGK  C45   C46  C47   112.97  3.000
 PGK  H452  C45  H451  105.64  3.000
 PGK  H452  C45  C44   109.33  3.000
 PGK  H451  C45  C44   109.01  3.000
 PGK  H452  C45  C46   109.39  3.000
 PGK  H451  C45  C46   109.26  3.000
 PGK  C44   C45  C46   113.88  3.000
 PGK  H442  C44  H441  106.02  3.000
 PGK  H442  C44  C43   109.51  3.000
 PGK  H441  C44  C43   109.57  3.000
 PGK  H442  C44  C45   109.39  3.000
 PGK  H441  C44  C45   109.52  3.000
 PGK  C43   C44  C45   112.62  3.000
 PGK  H432  C43  H431  105.83  3.000
 PGK  H432  C43  C42   109.30  3.000
 PGK  H431  C43  C42   109.07  3.000
 PGK  H432  C43  C44   109.32  3.000
 PGK  H431  C43  C44   109.28  3.000
 PGK  C42   C43  C44   113.74  3.000
 PGK  H422  C42  H421  106.39  3.000
 PGK  H422  C42  C41   110.44  3.000
 PGK  H421  C42  C41   109.40  3.000
 PGK  H422  C42  C43   109.21  3.000
 PGK  H421  C42  C43   109.60  3.000
 PGK  C41   C42  C43   111.67  3.000
 PGK  H412  C41  H411  106.14  3.000
 PGK  H412  C41  C40   106.48  3.000
 PGK  H411  C41  C40   110.98  3.000
 PGK  H412  C41  C42   108.14  3.000
 PGK  H411  C41  C42   110.34  3.000
 PGK  C40   C41  C42   114.31  3.000
 PGK  H40   C40  C39   105.64  3.000
 PGK  H40   C40  BR2   104.54  3.000
 PGK  C39   C40  BR2   110.83  3.000
 PGK  H40   C40  C41   109.02  3.000
 PGK  C39   C40  C41   115.66  3.000
 PGK  BR2   C40  C41   110.43  3.000
 PGK  H39   C39  C38   109.44  3.000
 PGK  H39   C39  BR1   104.75  3.000
 PGK  C38   C39  BR1   110.15  3.000
 PGK  H39   C39  C40   105.89  3.000
 PGK  C38   C39  C40   114.77  3.000
 PGK  BR1   C39  C40   111.25  3.000
 PGK  H382  C38  H381  106.05  3.000
 PGK  H382  C38  C37   110.19  3.000
 PGK  H381  C38  C37   108.57  3.000
 PGK  H382  C38  C39   110.39  3.000
 PGK  H381  C38  C39   106.34  3.000
 PGK  C37   C38  C39   114.85  3.000
 PGK  H372  C37  H371  106.23  3.000
 PGK  H372  C37  C36   110.16  3.000
 PGK  H371  C37  C36   108.95  3.000
 PGK  H372  C37  C38   109.39  3.000
 PGK  H371  C37  C38   110.77  3.000
 PGK  C36   C37  C38   111.22  3.000
 PGK  H362  C36  H361  105.98  3.000
 PGK  H362  C36  C35   109.19  3.000
 PGK  H361  C36  C35   109.19  3.000
 PGK  H362  C36  C37   108.70  3.000
 PGK  H361  C36  C37   109.53  3.000
 PGK  C35   C36  C37   113.94  3.000
 PGK  H352  C35  H351  106.10  3.000
 PGK  H352  C35  C34   110.81  3.000
 PGK  H351  C35  C34   109.04  3.000
 PGK  H352  C35  C36   109.08  3.000
 PGK  H351  C35  C36   109.53  3.000
 PGK  C34   C35  C36   112.10  3.000
 PGK  H342  C34  H341  105.88  3.000
 PGK  H342  C34  C33   108.25  3.000
 PGK  H341  C34  C33   109.34  3.000
 PGK  H342  C34  C35   108.40  3.000
 PGK  H341  C34  C35   109.72  3.000
 PGK  C33   C34  C35   114.86  3.000
 PGK  H332  C33  H331  106.34  3.000
 PGK  H332  C33  C32   109.74  3.000
 PGK  H331  C33  C32   109.04  3.000
 PGK  H332  C33  C34   109.41  3.000
 PGK  H331  C33  C34   109.03  3.000
 PGK  C32   C33  C34   113.06  3.000
 PGK  H322  C32  H321  105.70  3.000
 PGK  H322  C32  C31   107.00  3.000
 PGK  H321  C32  C31   109.79  3.000
 PGK  H322  C32  C33   109.76  3.000
 PGK  H321  C32  C33   111.70  3.000
 PGK  C31   C32  C33   112.55  3.000
 PGK  O2    C31  O31   123.70  3.000
 PGK  O2    C31  C32   111.44  3.000
 PGK  O31   C31  C32   124.85  3.000
 PGK  C2    O2   C31   120.04  3.000
 PGK  H2    C2   C3    109.30  3.000
 PGK  H2    C2   C1    106.98  3.000
 PGK  C3    C2   C1    112.80  3.000
 PGK  H2    C2   O2    110.47  3.000
 PGK  C3    C2   O2    108.47  3.000
 PGK  C1    C2   O2    108.84  3.000
 PGK  H12   C1   H11   107.46  3.000
 PGK  H12   C1   O3P   112.40  3.000
 PGK  H11   C1   O3P   108.78  3.000
 PGK  H12   C1   C2    107.91  3.000
 PGK  H11   C1   C2    110.10  3.000
 PGK  O3P   C1   C2    110.14  3.000
 PGK  P     O3P  C1    120.11  3.000
 PGK  O4P   P    O2P   101.74  3.000
 PGK  O4P   P    O1P   115.94  3.000
 PGK  O2P   P    O1P   117.25  3.000
 PGK  O4P   P    O3P   102.18  3.000
 PGK  O2P   P    O3P   101.42  3.000
 PGK  O1P   P    O3P   115.92  3.000
 PGK  HO2P  O2P  P     114.41  3.000
 PGK  C4    O4P  P     122.67  3.000
 PGK  H42   C4   H41   107.89  3.000
 PGK  H42   C4   C5    110.22  3.000
 PGK  H41   C4   C5    110.19  3.000
 PGK  H42   C4   O4P   110.70  3.000
 PGK  H41   C4   O4P   105.51  3.000
 PGK  C5    C4   O4P   112.14  3.000
 PGK  H5    C5   C6    108.16  3.000
 PGK  H5    C5   O5    111.15  3.000
 PGK  C6    C5   O5    110.17  3.000
 PGK  H5    C5   C4    108.94  3.000
 PGK  C6    C5   C4    110.75  3.000
 PGK  O5    C5   C4    107.67  3.000
 PGK  HO5   O5   C5    108.47  3.000
 PGK  H62   C6   H61   106.83  3.000
 PGK  H62   C6   O6    112.12  3.000
 PGK  H61   C6   O6    107.08  3.000
 PGK  H62   C6   C5    109.48  3.000
 PGK  H61   C6   C5    107.98  3.000
 PGK  O6    C6   C5    113.06  3.000
 PGK  HO6   O6   C6    109.12  3.000
 PGK  H32   C3   H31   107.59  3.000
 PGK  H32   C3   O3    106.75  3.000
 PGK  H31   C3   O3    112.05  3.000
 PGK  H32   C3   C2    108.85  3.000
 PGK  H31   C3   C2    111.75  3.000
 PGK  O3    C3   C2    109.65  3.000
 PGK  C11   O3   C3    124.06  3.000
 PGK  C12   C11  O11   123.35  3.000
 PGK  C12   C11  O3    119.71  3.000
 PGK  O11   C11  O3    116.92  3.000
 PGK  H122  C12  H121  105.16  3.000
 PGK  H122  C12  C13   110.01  3.000
 PGK  H121  C12  C13   109.86  3.000
 PGK  H122  C12  C11   108.21  3.000
 PGK  H121  C12  C11   110.30  3.000
 PGK  C13   C12  C11   112.98  3.000
 PGK  H132  C13  H131  106.17  3.000
 PGK  H132  C13  C14   109.28  3.000
 PGK  H131  C13  C14   109.49  3.000
 PGK  H132  C13  C12   110.05  3.000
 PGK  H131  C13  C12   109.78  3.000
 PGK  C14   C13  C12   111.90  3.000
 PGK  H142  C14  H141  105.99  3.000
 PGK  H142  C14  C15   109.39  3.000
 PGK  H141  C14  C15   109.60  3.000
 PGK  H142  C14  C13   109.90  3.000
 PGK  H141  C14  C13   109.44  3.000
 PGK  C15   C14  C13   112.31  3.000
 PGK  H152  C15  H151  105.99  3.000
 PGK  H152  C15  C16   109.40  3.000
 PGK  H151  C15  C16   108.98  3.000
 PGK  H152  C15  C14   109.34  3.000
 PGK  H151  C15  C14   108.91  3.000
 PGK  C16   C15  C14   113.92  3.000
 PGK  H162  C16  H161  106.10  3.000
 PGK  H162  C16  C17   109.23  3.000
 PGK  H161  C16  C17   109.91  3.000
 PGK  H162  C16  C15   109.54  3.000
 PGK  H161  C16  C15   109.62  3.000
 PGK  C17   C16  C15   112.26  3.000
 PGK  H172  C17  H171  105.74  3.000
 PGK  H172  C17  C18   109.61  3.000
 PGK  H171  C17  C18   108.75  3.000
 PGK  H172  C17  C16   109.29  3.000
 PGK  H171  C17  C16   108.74  3.000
 PGK  C18   C17  C16   114.36  3.000
 PGK  H182  C18  H181  105.91  3.000
 PGK  H182  C18  C19   109.28  3.000
 PGK  H181  C18  C19   109.90  3.000
 PGK  H182  C18  C17   109.43  3.000
 PGK  H181  C18  C17   109.76  3.000
 PGK  C19   C18  C17   112.36  3.000
 PGK  H192  C19  H191  105.76  3.000
 PGK  H192  C19  C20   109.50  3.000
 PGK  H191  C19  C20   108.80  3.000
 PGK  H192  C19  C18   109.25  3.000
 PGK  H191  C19  C18   108.88  3.000
 PGK  C20   C19  C18   114.30  3.000
 PGK  H202  C20  H201  105.97  3.000
 PGK  H202  C20  C21   109.44  3.000
 PGK  H201  C20  C21   109.59  3.000
 PGK  H202  C20  C19   109.43  3.000
 PGK  H201  C20  C19   109.58  3.000
 PGK  C21   C20  C19   112.61  3.000
 PGK  H212  C21  H211  105.88  3.000
 PGK  H212  C21  C22   110.09  3.000
 PGK  H211  C21  C22   108.99  3.000
 PGK  H212  C21  C20   108.86  3.000
 PGK  H211  C21  C20   109.14  3.000
 PGK  C22   C21  C20   113.59  3.000
 PGK  H222  C22  H221  106.02  3.000
 PGK  H222  C22  C23   108.79  3.000
 PGK  H221  C22  C23   108.76  3.000
 PGK  H222  C22  C21   109.01  3.000
 PGK  H221  C22  C21   109.45  3.000
 PGK  C23   C22  C21   114.48  3.000
 PGK  H232  C23  H231  105.91  3.000
 PGK  H232  C23  C24   109.19  3.000
 PGK  H231  C23  C24   109.71  3.000
 PGK  H232  C23  C22   109.63  3.000
 PGK  H231  C23  C22   108.24  3.000
 PGK  C24   C23  C22   113.85  3.000
 PGK  H242  C24  H241  105.96  3.000
 PGK  H242  C24  C25   109.08  3.000
 PGK  H241  C24  C25   108.70  3.000
 PGK  H242  C24  C23   109.08  3.000
 PGK  H241  C24  C23   109.44  3.000
 PGK  C25   C24  C23   114.25  3.000
 PGK  H252  C25  H251  106.02  3.000
 PGK  H252  C25  C26   108.88  3.000
 PGK  H251  C25  C26   109.62  3.000
 PGK  H252  C25  C24   108.68  3.000
 PGK  H251  C25  C24   109.47  3.000
 PGK  C26   C25  C24   113.87  3.000
 PGK  H263  C26  H262  107.63  3.000
 PGK  H263  C26  H261  107.28  3.000
 PGK  H262  C26  H261  107.37  3.000
 PGK  H263  C26  C25   110.99  3.000
 PGK  H262  C26  C25   111.30  3.000
 PGK  H261  C26  C25   112.05  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   179.90  30.0  3
 PGK  Var_02  C44   C45  C46  C47   179.86  30.0  3
 PGK  Var_03  C43   C44  C45  C46   178.97  30.0  3
 PGK  Var_04  C42   C43  C44  C45   178.41  30.0  3
 PGK  Var_05  C41   C42  C43  C44   178.20  30.0  3
 PGK  Var_06  C40   C41  C42  C43  -175.60  30.0  3
 PGK  Var_07  C36   C37  C38  C39   176.74  30.0  3
 PGK  Var_08  C35   C36  C37  C38   177.47  30.0  3
 PGK  Var_09  C34   C35  C36  C37   172.93  30.0  3
 PGK  Var_10  C33   C34  C35  C36   179.65  30.0  3
 PGK  Var_11  C32   C33  C34  C35   -70.97  30.0  3
 PGK  Var_12  C31   C32  C33  C34  -177.46  30.0  3
 PGK  Var_13  O31   C31  C32  C33    28.70  30.0  3
 PGK  Var_14  O1P   P    O3P  C1     57.49  30.0  3
 PGK  Var_15  C5    C4   O4P  P     -82.23  30.0  3
 PGK  Var_16  O11   C11  O3   C3    174.71  30.0  3
 PGK  Var_17  C13   C12  C11  O3    173.44  30.0  3
 PGK  Var_18  C14   C13  C12  C11  -171.58  30.0  3
 PGK  Var_19  C15   C14  C13  C12  -176.41  30.0  3
 PGK  Var_20  C16   C15  C14  C13  -179.01  30.0  3
 PGK  Var_21  C17   C16  C15  C14  -174.22  30.0  3
 PGK  Var_22  C18   C17  C16  C15   178.98  30.0  3
 PGK  Var_23  C19   C18  C17  C16  -174.73  30.0  3
 PGK  Var_24  C20   C19  C18  C17   177.86  30.0  3
 PGK  Var_25  C21   C20  C19  C18  -178.12  30.0  3
 PGK  Var_26  C22   C21  C20  C19   177.80  30.0  3
 PGK  Var_27  C23   C22  C21  C20  -176.66  30.0  3
 PGK  Var_28  C24   C23  C22  C21   -60.47  30.0  3
 PGK  Var_29  C25   C24  C23  C22  -172.07  30.0  3
 PGK  Var_30  C26   C25  C24  C23    67.02  30.0  3
 PGK  Var_31  H481  C48  C47  C46   -59.62  30.0  3
 PGK  Var_32  H11   C1   O3P  P    -107.01  30.0  1
 PGK  Var_33  H31   C3   O3   C11    25.62  30.0  2
 PGK  Var_34  H261  C26  C25  C24   -63.60  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
 PGK  chir_06  P    O1P  O2P  O4P  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
 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

