# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  6 23:00:15 2021
#   Inital geometry file: a 292 line input string
#   Ligand name: (4R,7R,9S)-4,9-dihydroxy-7-({[(1S)-1-hydroxyhexadecyl]oxy}methyl)-N,N,N-trimethyl-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
#
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
 PLX  PLX  '(4R,7R,9S)-4,9-dihydroxy-7-({[(1S)-1-hydroxyhexadecyl]oxy}methyl)-N,N,N-trimethyl-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide'  ligand  141  52  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PLX
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
 PLX  C23   C  CH3   0  -0.668  48.4104  90.8647  156.2623
 PLX  C22   C  CH2   0  -0.425  48.9605  89.4465  156.3528
 PLX  C21   C  CH2   0  -0.416  49.3109  88.8328  154.9994
 PLX  C20   C  CH2   0  -0.412  50.4205  89.5586  154.2471
 PLX  C19   C  CH2   0  -0.413  50.7639  88.9012  152.9153
 PLX  C18   C  CH2   0  -0.419  51.8427  89.6561  152.1479
 PLX  C17   C  CH2   0  -0.441  52.2878  89.0127  150.8361
 PLX  C16   C  CH2   0  -0.440  51.1747  88.8378  149.7938
 PLX  C15   C  CH2   0  -0.435  50.5425  87.4493  149.7800
 PLX  C14   C  CH2   0  -0.425  49.3977  87.3335  148.7822
 PLX  C13   C  CH2   0  -0.414  48.6941  85.9797  148.7737
 PLX  C12   C  CH2   0  -0.419  49.5637  84.8170  148.3057
 PLX  C11   C  CH2   0  -0.422  48.7710  83.5228  148.1425
 PLX  C10   C  CH2   0  -0.438  49.5237  82.4104  147.4116
 PLX  C9    C  CH2   0  -0.434  49.6515  82.6487  145.9087
 PLX  C8    C  CH2   0  -0.420  48.3462  82.4515  145.1353
 PLX  C7    C  CH2   0  -0.537  48.3201  83.1758  143.7830
 PLX  C6    C  CH1   0   0.257  47.6401  84.5418  143.8776
 PLX  O7    O  OH1   0  -0.658  48.1639  85.3533  144.8842
 PLX  O6    O  O2    0  -0.501  47.5443  85.2207  142.6451
 PLX  C4    C  CH1   0  -0.019  48.6801  85.3969  141.8262
 PLX  C3    C  CH2   0  -0.214  48.1730  85.7386  140.4405
 PLX  O4    O  O2    0  -0.604  47.7151  87.0969  140.4161
 PLX  P1    P  P     0   1.494  46.2812  87.5712  139.9271
 PLX  O1    O  O2    0  -0.571  46.5093  89.1518  139.8393
 PLX  C2    C  CH2   0  -0.241  47.5092  89.7688  139.0331
 PLX  C1    C  CH2   0  -0.345  48.8700  89.8920  139.6853
 PLX  N1    N  NT    1  -0.383  49.0115  90.8622  140.8262
 PLX  C1C   C  CH3   0  -0.557  48.7221  92.2532  140.3801
 PLX  C1B   C  CH3   0  -0.549  48.1246  90.5194  141.9756
 PLX  C1A   C  CH3   0  -0.541  50.4293  90.7945  141.2873
 PLX  O2    O  O     0  -0.680  45.1128  87.2578  140.7642
 PLX  C5    C  CH2   0  -0.174  49.6463  86.4781  142.3131
 PLX  O8    O  O2    0  -0.514  50.4964  85.9473  143.3118
 PLX  C24   C  CH1   0   0.304  51.2085  86.8875  144.0675
 PLX  O9    O  OH1   0  -0.666  52.0292  87.6286  143.2074
 PLX  C25   C  CH2   0  -0.496  52.0099  86.1017  145.0905
 PLX  C26   C  CH2   0  -0.437  52.7582  86.9709  146.0903
 PLX  C27   C  CH2   0  -0.419  53.4840  86.1274  147.1313
 PLX  C28   C  CH2   0  -0.439  54.2509  86.9569  148.1527
 PLX  C29   C  CH2   0  -0.423  55.0543  86.1296  149.1527
 PLX  C30   C  CH2   0  -0.440  54.1962  85.2174  150.0238
 PLX  C31   C  CH2   0  -0.424  54.9340  84.5353  151.1742
 PLX  C32   C  CH2   0  -0.428  56.0728  83.5972  150.7532
 PLX  C33   C  CH2   0  -0.427  57.4483  84.2560  150.6886
 PLX  C34   C  CH2   0  -0.417  58.5469  83.2869  150.2650
 PLX  C35   C  CH2   0  -0.430  59.9258  83.9275  150.1216
 PLX  C36   C  CH2   0  -0.425  60.5558  84.3565  151.4443
 PLX  C37   C  CH2   0  -0.412  61.8401  85.1660  151.2849
 PLX  C38   C  CH2   0  -0.426  62.9695  84.4359  150.5672
 PLX  C39   C  CH3   0  -0.660  64.2432  85.2669  150.4925
 PLX  O3    O  OH1   0  -0.743  46.2526  87.0091  138.4341
 PLX  H231  H  HCH3  0   0.214  47.5378  90.9063  155.6066
 PLX  H232  H  HCH3  0   0.227  48.1053  91.2348  157.2418
 PLX  H233  H  HCH3  0   0.220  49.1499  91.5626  155.8675
 PLX  H221  H  HCH2  0   0.209  49.8469  89.4376  156.9948
 PLX  H222  H  HCH2  0   0.219  48.2236  88.8084  156.8483
 PLX  H211  H  HCH2  0   0.214  49.6082  87.7899  155.1499
 PLX  H212  H  HCH2  0   0.204  48.4110  88.8035  154.3748
 PLX  H201  H  HCH2  0   0.211  50.1300  90.5977  154.0625
 PLX  H202  H  HCH2  0   0.205  51.3175  89.6022  154.8754
 PLX  H191  H  HCH2  0   0.204  51.0872  87.8685  153.0883
 PLX  H192  H  HCH2  0   0.211  49.8541  88.8370  152.3105
 PLX  H181  H  HCH2  0   0.207  51.4840  90.6703  151.9393
 PLX  H182  H  HCH2  0   0.212  52.7191  89.7747  152.7937
 PLX  H171  H  HCH2  0   0.225  53.0878  89.6278  150.4153
 PLX  H172  H  HCH2  0   0.215  52.7461  88.0391  151.0456
 PLX  H161  H  HCH2  0   0.217  50.3999  89.5966  149.9539
 PLX  H162  H  HCH2  0   0.220  51.5734  89.0364  148.7937
 PLX  H151  H  HCH2  0   0.218  51.3221  86.7155  149.5477
 PLX  H152  H  HCH2  0   0.218  50.1777  87.1887  150.7785
 PLX  H141  H  HCH2  0   0.216  48.6600  88.1122  149.0025
 PLX  H142  H  HCH2  0   0.202  49.7702  87.5538  147.7739
 PLX  H131  H  HCH2  0   0.206  48.2966  85.7661  149.7722
 PLX  H132  H  HCH2  0   0.216  47.8272  86.0422  148.1089
 PLX  H121  H  HCH2  0   0.200  50.0222  85.1032  147.3541
 PLX  H122  H  HCH2  0   0.211  50.3941  84.6541  148.9999
 PLX  H111  H  HCH2  0   0.219  48.4656  83.1680  149.1314
 PLX  H112  H  HCH2  0   0.213  47.8432  83.7465  147.6064
 PLX  H101  H  HCH2  0   0.216  50.5203  82.2995  147.8507
 PLX  H102  H  HCH2  0   0.218  49.0178  81.4544  147.5807
 PLX  H91   H  HCH2  0   0.199  50.0340  83.6568  145.7386
 PLX  H92   H  HCH2  0   0.227  50.4119  81.9835  145.4904
 PLX  H81   H  HCH2  0   0.231  48.1953  81.3816  144.9754
 PLX  H82   H  HCH2  0   0.225  47.4941  82.7780  145.7381
 PLX  H71   H  HCH2  0   0.237  49.3437  83.2605  143.4043
 PLX  H72   H  HCH2  0   0.247  47.7686  82.5887  143.0448
 PLX  H6    H  HCH1  0   0.227  46.5963  84.3796  144.1591
 PLX  HO7   H  HOH1  0   0.449  49.1162  85.4202  144.7462
 PLX  H4    H  HCH1  0   0.247  49.2410  84.4617  141.7050
 PLX  H31   H  HCH2  0   0.267  48.9871  85.6576  139.7200
 PLX  H32   H  HCH2  0   0.268  47.3876  85.0401  140.1461
 PLX  H21   H  HCH2  0   0.288  47.6727  89.2102  138.1085
 PLX  H22   H  HCH2  0   0.288  47.1109  90.7386  138.7397
 PLX  H11   H  HCH2  0   0.308  49.2229  88.9282  140.0442
 PLX  H12   H  HCH2  0   0.321  49.5623  90.2283  138.9132
 PLX  H1C1  H  HCH3  0   0.303  48.9211  92.9329  141.2040
 PLX  H1C2  H  HCH3  0   0.300  49.3627  92.5000  139.5377
 PLX  H1C3  H  HCH3  0   0.298  47.6793  92.3419  140.0923
 PLX  H1B1  H  HCH3  0   0.282  48.2767  89.4800  142.2548
 PLX  H1B2  H  HCH3  0   0.301  48.3863  91.1608  142.8128
 PLX  H1B3  H  HCH3  0   0.304  47.0860  90.6814  141.7093
 PLX  H1A1  H  HCH3  0   0.271  50.6493  89.7886  141.6384
 PLX  H1A2  H  HCH3  0   0.303  51.0896  91.0456  140.4618
 PLX  H1A3  H  HCH3  0   0.303  50.5716  91.5045  142.0969
 PLX  H51   H  HCH2  0   0.236  50.2442  86.8270  141.4644
 PLX  H52   H  HCH2  0   0.216  49.0783  87.3321  142.7032
 PLX  H24   H  HCH1  0   0.194  50.5019  87.5665  144.5765
 PLX  HO9   H  HOH1  0   0.465  52.1166  88.5237  143.5476
 PLX  H251  H  HCH2  0   0.219  51.3276  85.4454  145.6401
 PLX  H252  H  HCH2  0   0.241  52.7099  85.4462  144.5627
 PLX  H261  H  HCH2  0   0.224  53.4782  87.6093  145.5691
 PLX  H262  H  HCH2  0   0.220  52.0551  87.6448  146.5944
 PLX  H271  H  HCH2  0   0.215  52.7532  85.4924  147.6439
 PLX  H272  H  HCH2  0   0.214  54.1748  85.4447  146.6234
 PLX  H281  H  HCH2  0   0.219  54.9276  87.6378  147.6262
 PLX  H282  H  HCH2  0   0.228  53.5473  87.5922  148.7012
 PLX  H291  H  HCH2  0   0.214  55.7992  85.5360  148.6134
 PLX  H292  H  HCH2  0   0.214  55.6155  86.8117  149.7993
 PLX  H301  H  HCH2  0   0.217  53.3729  85.8089  150.4404
 PLX  H302  H  HCH2  0   0.213  53.7259  84.4472  149.4035
 PLX  H311  H  HCH2  0   0.209  55.3265  85.2970  151.8567
 PLX  H312  H  HCH2  0   0.224  54.1982  83.9703  151.7523
 PLX  H321  H  HCH2  0   0.218  56.1305  82.7622  151.4581
 PLX  H322  H  HCH2  0   0.209  55.8350  83.1499  149.7810
 PLX  H331  H  HCH2  0   0.216  57.4322  85.1002  149.9923
 PLX  H332  H  HCH2  0   0.212  57.6788  84.6812  151.6704
 PLX  H341  H  HCH2  0   0.205  58.6016  82.4579  150.9804
 PLX  H342  H  HCH2  0   0.214  58.2644  82.8383  149.3071
 PLX  H351  H  HCH2  0   0.222  60.5904  83.2207  149.6176
 PLX  H352  H  HCH2  0   0.203  59.8506  84.7959  149.4560
 PLX  H361  H  HCH2  0   0.220  59.8423  84.9563  152.0165
 PLX  H362  H  HCH2  0   0.206  60.7570  83.4668  152.0516
 PLX  H371  H  HCH2  0   0.205  61.6139  86.0936  150.7467
 PLX  H372  H  HCH2  0   0.214  62.1924  85.4732  152.2752
 PLX  H381  H  HCH2  0   0.208  63.1761  83.4915  151.0815
 PLX  H382  H  HCH2  0   0.217  62.6555  84.1661  149.5553
 PLX  H391  H  HCH3  0   0.215  64.6159  85.5107  151.4894
 PLX  H392  H  HCH3  0   0.225  65.0375  84.7403  149.9622
 PLX  H393  H  HCH3  0   0.215  64.0664  86.2094  149.9700
 PLX  HO3   H  HOH1  0   0.504  45.3658  86.9207  138.0586

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
 PLX  C23  C22   single  1.524  0.020  1.524
 PLX  C23  H231  single  0.970  0.020  1.090
 PLX  C23  H232  single  0.970  0.020  1.090
 PLX  C23  H233  single  0.970  0.020  1.090
 PLX  C22  C21   single  1.527  0.020  1.527
 PLX  C22  H221  single  0.970  0.020  1.090
 PLX  C22  H222  single  0.970  0.020  1.090
 PLX  C21  C20   single  1.524  0.020  1.524
 PLX  C21  H211  single  0.970  0.020  1.090
 PLX  C21  H212  single  0.970  0.020  1.090
 PLX  C20  C19   single  1.524  0.020  1.524
 PLX  C20  H201  single  0.970  0.020  1.090
 PLX  C20  H202  single  0.970  0.020  1.090
 PLX  C19  C18   single  1.524  0.020  1.524
 PLX  C19  H191  single  0.970  0.020  1.090
 PLX  C19  H192  single  0.970  0.020  1.090
 PLX  C18  C17   single  1.527  0.020  1.527
 PLX  C18  H181  single  0.970  0.020  1.090
 PLX  C18  H182  single  0.970  0.020  1.090
 PLX  C17  C16   single  1.535  0.020  1.535
 PLX  C17  H171  single  0.970  0.020  1.090
 PLX  C17  H172  single  0.970  0.020  1.090
 PLX  C16  C15   single  1.526  0.020  1.526
 PLX  C16  H161  single  0.970  0.020  1.090
 PLX  C16  H162  single  0.970  0.020  1.090
 PLX  C15  C14   single  1.523  0.020  1.523
 PLX  C15  H151  single  0.970  0.020  1.090
 PLX  C15  H152  single  0.970  0.020  1.090
 PLX  C14  C13   single  1.526  0.020  1.526
 PLX  C14  H141  single  0.970  0.020  1.090
 PLX  C14  H142  single  0.970  0.020  1.090
 PLX  C13  C12   single  1.525  0.020  1.525
 PLX  C13  H131  single  0.970  0.020  1.090
 PLX  C13  H132  single  0.970  0.020  1.090
 PLX  C12  C11   single  1.526  0.020  1.526
 PLX  C12  H121  single  0.970  0.020  1.090
 PLX  C12  H122  single  0.970  0.020  1.090
 PLX  C11  C10   single  1.529  0.020  1.529
 PLX  C11  H111  single  0.970  0.020  1.090
 PLX  C11  H112  single  0.970  0.020  1.090
 PLX  C10  C9    single  1.527  0.020  1.527
 PLX  C10  H101  single  0.970  0.020  1.090
 PLX  C10  H102  single  0.970  0.020  1.090
 PLX  C9   C8    single  1.530  0.020  1.530
 PLX  C9   H91   single  0.970  0.020  1.090
 PLX  C9   H92   single  0.970  0.020  1.090
 PLX  C8   C7    single  1.534  0.020  1.534
 PLX  C8   H81   single  0.970  0.020  1.090
 PLX  C8   H82   single  0.970  0.020  1.090
 PLX  C7   C6    single  1.529  0.020  1.529
 PLX  C7   H71   single  0.970  0.020  1.090
 PLX  C7   H72   single  0.970  0.020  1.090
 PLX  C6   O7    single  1.395  0.020  1.395
 PLX  C6   O6    single  1.410  0.020  1.410
 PLX  C6   H6    single  0.970  0.020  1.090
 PLX  O7   HO7   single  0.850  0.020  0.980
 PLX  O6   C4    single  1.411  0.020  1.411
 PLX  C4   C3    single  1.515  0.020  1.515
 PLX  C4   C5    single  1.530  0.020  1.530
 PLX  C4   H4    single  0.970  0.020  1.090
 PLX  C3   O4    single  1.434  0.020  1.434
 PLX  C3   H31   single  0.970  0.020  1.090
 PLX  C3   H32   single  0.970  0.020  1.090
 PLX  O4   P1    single  1.587  0.020  1.587
 PLX  P1   O1    single  1.599  0.020  1.599
 PLX  P1   O2    double  1.471  0.020  1.471
 PLX  P1   O3    single  1.596  0.020  1.596
 PLX  O1   C2    single  1.425  0.020  1.425
 PLX  C2   C1    single  1.514  0.020  1.514
 PLX  C2   H21   single  0.970  0.020  1.090
 PLX  C2   H22   single  0.970  0.020  1.090
 PLX  C1   N1    single  1.504  0.020  1.504
 PLX  C1   H11   single  0.970  0.020  1.090
 PLX  C1   H12   single  0.970  0.020  1.090
 PLX  N1   C1C   single  1.489  0.020  1.489
 PLX  N1   C1B   single  1.492  0.020  1.492
 PLX  N1   C1A   single  1.492  0.020  1.492
 PLX  C1C  H1C1  single  0.970  0.020  1.090
 PLX  C1C  H1C2  single  0.970  0.020  1.090
 PLX  C1C  H1C3  single  0.970  0.020  1.090
 PLX  C1B  H1B1  single  0.970  0.020  1.090
 PLX  C1B  H1B2  single  0.970  0.020  1.090
 PLX  C1B  H1B3  single  0.970  0.020  1.090
 PLX  C1A  H1A1  single  0.970  0.020  1.090
 PLX  C1A  H1A2  single  0.970  0.020  1.090
 PLX  C1A  H1A3  single  0.970  0.020  1.090
 PLX  C5   O8    single  1.415  0.020  1.415
 PLX  C5   H51   single  0.970  0.020  1.090
 PLX  C5   H52   single  0.970  0.020  1.090
 PLX  O8   C24   single  1.401  0.020  1.401
 PLX  C24  O9    single  1.401  0.020  1.401
 PLX  C24  C25   single  1.519  0.020  1.519
 PLX  C24  H24   single  0.970  0.020  1.090
 PLX  O9   HO9   single  0.850  0.020  0.980
 PLX  C25  C26   single  1.522  0.020  1.522
 PLX  C25  H251  single  0.970  0.020  1.090
 PLX  C25  H252  single  0.970  0.020  1.090
 PLX  C26  C27   single  1.524  0.020  1.524
 PLX  C26  H261  single  0.970  0.020  1.090
 PLX  C26  H262  single  0.970  0.020  1.090
 PLX  C27  C28   single  1.523  0.020  1.523
 PLX  C27  H271  single  0.970  0.020  1.090
 PLX  C27  H272  single  0.970  0.020  1.090
 PLX  C28  C29   single  1.526  0.020  1.526
 PLX  C28  H281  single  0.970  0.020  1.090
 PLX  C28  H282  single  0.970  0.020  1.090
 PLX  C29  C30   single  1.526  0.020  1.526
 PLX  C29  H291  single  0.970  0.020  1.090
 PLX  C29  H292  single  0.970  0.020  1.090
 PLX  C30  C31   single  1.527  0.020  1.527
 PLX  C30  H301  single  0.970  0.020  1.090
 PLX  C30  H302  single  0.970  0.020  1.090
 PLX  C31  C32   single  1.534  0.020  1.534
 PLX  C31  H311  single  0.970  0.020  1.090
 PLX  C31  H312  single  0.970  0.020  1.090
 PLX  C32  C33   single  1.526  0.020  1.526
 PLX  C32  H321  single  0.970  0.020  1.090
 PLX  C32  H322  single  0.970  0.020  1.090
 PLX  C33  C34   single  1.525  0.020  1.525
 PLX  C33  H331  single  0.970  0.020  1.090
 PLX  C33  H332  single  0.970  0.020  1.090
 PLX  C34  C35   single  1.527  0.020  1.527
 PLX  C34  H341  single  0.970  0.020  1.090
 PLX  C34  H342  single  0.970  0.020  1.090
 PLX  C35  C36   single  1.527  0.020  1.527
 PLX  C35  H351  single  0.970  0.020  1.090
 PLX  C35  H352  single  0.970  0.020  1.090
 PLX  C36  C37   single  1.526  0.020  1.526
 PLX  C36  H361  single  0.970  0.020  1.090
 PLX  C36  H362  single  0.970  0.020  1.090
 PLX  C37  C38   single  1.524  0.020  1.524
 PLX  C37  H371  single  0.970  0.020  1.090
 PLX  C37  H372  single  0.970  0.020  1.090
 PLX  C38  C39   single  1.523  0.020  1.523
 PLX  C38  H381  single  0.970  0.020  1.090
 PLX  C38  H382  single  0.970  0.020  1.090
 PLX  C39  H391  single  0.970  0.020  1.090
 PLX  C39  H392  single  0.970  0.020  1.090
 PLX  C39  H393  single  0.970  0.020  1.090
 PLX  O3   HO3   single  0.850  0.020  0.980

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
 PLX  H233  C23  H232  107.32  3.000
 PLX  H233  C23  H231  107.46  3.000
 PLX  H232  C23  H231  107.62  3.000
 PLX  H233  C23  C22   111.85  3.000
 PLX  H232  C23  C22   111.32  3.000
 PLX  H231  C23  C22   111.06  3.000
 PLX  H222  C22  H221  105.97  3.000
 PLX  H222  C22  C21   108.77  3.000
 PLX  H221  C22  C21   109.31  3.000
 PLX  H222  C22  C23   109.08  3.000
 PLX  H221  C22  C23   109.56  3.000
 PLX  C21   C22  C23   113.85  3.000
 PLX  H212  C21  H211  106.01  3.000
 PLX  H212  C21  C20   109.22  3.000
 PLX  H211  C21  C20   108.89  3.000
 PLX  H212  C21  C22   109.12  3.000
 PLX  H211  C21  C22   108.87  3.000
 PLX  C20   C21  C22   114.40  3.000
 PLX  H202  C20  H201  106.02  3.000
 PLX  H202  C20  C19   109.49  3.000
 PLX  H201  C20  C19   108.77  3.000
 PLX  H202  C20  C21   109.38  3.000
 PLX  H201  C20  C21   110.00  3.000
 PLX  C19   C20  C21   112.94  3.000
 PLX  H192  C19  H191  106.09  3.000
 PLX  H192  C19  C18   109.84  3.000
 PLX  H191  C19  C18   109.72  3.000
 PLX  H192  C19  C20   108.71  3.000
 PLX  H191  C19  C20   109.56  3.000
 PLX  C18   C19  C20   112.69  3.000
 PLX  H182  C18  H181  105.90  3.000
 PLX  H182  C18  C17   108.60  3.000
 PLX  H181  C18  C17   108.77  3.000
 PLX  H182  C18  C19   108.86  3.000
 PLX  H181  C18  C19   108.82  3.000
 PLX  C17   C18  C19   115.47  3.000
 PLX  H172  C17  H171  105.50  3.000
 PLX  H172  C17  C16   109.38  3.000
 PLX  H171  C17  C16   109.47  3.000
 PLX  H172  C17  C18   109.37  3.000
 PLX  H171  C17  C18   107.87  3.000
 PLX  C16   C17  C18   114.83  3.000
 PLX  H162  C16  H161  105.39  3.000
 PLX  H162  C16  C15   107.92  3.000
 PLX  H161  C16  C15   109.77  3.000
 PLX  H162  C16  C17   109.61  3.000
 PLX  H161  C16  C17   109.54  3.000
 PLX  C15   C16  C17   114.22  3.000
 PLX  H152  C15  H151  105.73  3.000
 PLX  H152  C15  C14   109.21  3.000
 PLX  H151  C15  C14   110.18  3.000
 PLX  H152  C15  C16   110.28  3.000
 PLX  H151  C15  C16   108.46  3.000
 PLX  C14   C15  C16   112.74  3.000
 PLX  H142  C14  H141  105.71  3.000
 PLX  H142  C14  C13   109.24  3.000
 PLX  H141  C14  C13   108.75  3.000
 PLX  H142  C14  C15   109.37  3.000
 PLX  H141  C14  C15   108.70  3.000
 PLX  C13   C14  C15   114.69  3.000
 PLX  H132  C13  H131  106.10  3.000
 PLX  H132  C13  C12   107.98  3.000
 PLX  H131  C13  C12   109.74  3.000
 PLX  H132  C13  C14   108.55  3.000
 PLX  H131  C13  C14   109.58  3.000
 PLX  C12   C13  C14   114.53  3.000
 PLX  H122  C12  H121  105.81  3.000
 PLX  H122  C12  C11   109.61  3.000
 PLX  H121  C12  C11   110.26  3.000
 PLX  H122  C12  C13   110.57  3.000
 PLX  H121  C12  C13   107.83  3.000
 PLX  C11   C12  C13   112.52  3.000
 PLX  H112  C11  H111  105.81  3.000
 PLX  H112  C11  C10   109.38  3.000
 PLX  H111  C11  C10   109.48  3.000
 PLX  H112  C11  C12   108.62  3.000
 PLX  H111  C11  C12   108.85  3.000
 PLX  C10   C11  C12   114.34  3.000
 PLX  H102  C10  H101  105.68  3.000
 PLX  H102  C10  C9    109.08  3.000
 PLX  H101  C10  C9    109.54  3.000
 PLX  H102  C10  C11   109.50  3.000
 PLX  H101  C10  C11   109.28  3.000
 PLX  C9    C10  C11   113.46  3.000
 PLX  H92   C9   H91   104.98  3.000
 PLX  H92   C9   C8    108.75  3.000
 PLX  H91   C9   C8    109.83  3.000
 PLX  H92   C9   C10   109.86  3.000
 PLX  H91   C9   C10   109.08  3.000
 PLX  C8    C9   C10   113.96  3.000
 PLX  H82   C8   H81   105.39  3.000
 PLX  H82   C8   C7    109.37  3.000
 PLX  H81   C8   C7    109.33  3.000
 PLX  H82   C8   C9    110.34  3.000
 PLX  H81   C8   C9    108.55  3.000
 PLX  C7    C8   C9    113.53  3.000
 PLX  H72   C7   H71   106.25  3.000
 PLX  H72   C7   C6    107.31  3.000
 PLX  H71   C7   C6    111.60  3.000
 PLX  H72   C7   C8    110.51  3.000
 PLX  H71   C7   C8    108.99  3.000
 PLX  C6    C7   C8    112.01  3.000
 PLX  H6    C6   O6    103.39  3.000
 PLX  H6    C6   O7    105.01  3.000
 PLX  O6    C6   O7    112.09  3.000
 PLX  H6    C6   C7    107.94  3.000
 PLX  O6    C6   C7    113.97  3.000
 PLX  O7    C6   C7    113.42  3.000
 PLX  HO7   O7   C6    107.93  3.000
 PLX  C4    O6   C6    120.83  3.000
 PLX  H4    C4   C5    108.34  3.000
 PLX  H4    C4   C3    105.21  3.000
 PLX  C5    C4   C3    110.07  3.000
 PLX  H4    C4   O6    111.66  3.000
 PLX  C5    C4   O6    114.32  3.000
 PLX  C3    C4   O6    106.84  3.000
 PLX  H32   C3   H31   108.15  3.000
 PLX  H32   C3   O4    111.83  3.000
 PLX  H31   C3   O4    107.32  3.000
 PLX  H32   C3   C4    110.08  3.000
 PLX  H31   C3   C4    109.75  3.000
 PLX  O4    C3   C4    109.65  3.000
 PLX  P1    O4   C3    125.23  3.000
 PLX  O3    P1   O2    116.30  3.000
 PLX  O3    P1   O1    107.42  3.000
 PLX  O2    P1   O1    110.80  3.000
 PLX  O3    P1   O4    101.49  3.000
 PLX  O2    P1   O4    118.58  3.000
 PLX  O1    P1   O4    100.57  3.000
 PLX  C2    O1   P1    123.99  3.000
 PLX  H22   C2   H21   106.39  3.000
 PLX  H22   C2   C1    111.87  3.000
 PLX  H21   C2   C1    105.76  3.000
 PLX  H22   C2   O1    106.35  3.000
 PLX  H21   C2   O1    111.25  3.000
 PLX  C1    C2   O1    114.97  3.000
 PLX  H12   C1   H11   107.52  3.000
 PLX  H12   C1   N1    106.16  3.000
 PLX  H11   C1   N1    106.90  3.000
 PLX  H12   C1   C2    106.91  3.000
 PLX  H11   C1   C2    111.22  3.000
 PLX  N1    C1   C2    117.63  3.000
 PLX  C1A   N1   C1B   108.44  3.000
 PLX  C1A   N1   C1C   108.64  3.000
 PLX  C1B   N1   C1C   109.26  3.000
 PLX  C1A   N1   C1    107.12  3.000
 PLX  C1B   N1   C1    112.35  3.000
 PLX  C1C   N1   C1    110.91  3.000
 PLX  H1C3  C1C  H1C2  110.01  3.000
 PLX  H1C3  C1C  H1C1  109.02  3.000
 PLX  H1C2  C1C  H1C1  109.74  3.000
 PLX  H1C3  C1C  N1    110.03  3.000
 PLX  H1C2  C1C  N1    109.26  3.000
 PLX  H1C1  C1C  N1    108.76  3.000
 PLX  H1B3  C1B  H1B2  109.37  3.000
 PLX  H1B3  C1B  H1B1  109.88  3.000
 PLX  H1B2  C1B  H1B1  109.44  3.000
 PLX  H1B3  C1B  N1    110.23  3.000
 PLX  H1B2  C1B  N1    108.35  3.000
 PLX  H1B1  C1B  N1    109.54  3.000
 PLX  H1A3  C1A  H1A2  109.61  3.000
 PLX  H1A3  C1A  H1A1  109.71  3.000
 PLX  H1A2  C1A  H1A1  109.64  3.000
 PLX  H1A3  C1A  N1    108.97  3.000
 PLX  H1A2  C1A  N1    109.40  3.000
 PLX  H1A1  C1A  N1    109.49  3.000
 PLX  H52   C5   H51   108.07  3.000
 PLX  H52   C5   O8    110.61  3.000
 PLX  H51   C5   O8    109.79  3.000
 PLX  H52   C5   C4    109.65  3.000
 PLX  H51   C5   C4    108.86  3.000
 PLX  O8    C5   C4    109.82  3.000
 PLX  C24   O8   C5    115.75  3.000
 PLX  H24   C24  C25   110.20  3.000
 PLX  H24   C24  O9    109.43  3.000
 PLX  C25   C24  O9    112.22  3.000
 PLX  H24   C24  O8    109.64  3.000
 PLX  C25   C24  O8    106.52  3.000
 PLX  O9    C24  O8    108.77  3.000
 PLX  HO9   O9   C24   109.18  3.000
 PLX  H252  C25  H251  106.35  3.000
 PLX  H252  C25  C26   110.15  3.000
 PLX  H251  C25  C26   108.61  3.000
 PLX  H252  C25  C24   108.82  3.000
 PLX  H251  C25  C24   108.64  3.000
 PLX  C26   C25  C24   113.99  3.000
 PLX  H262  C26  H261  106.40  3.000
 PLX  H262  C26  C27   109.36  3.000
 PLX  H261  C26  C27   109.56  3.000
 PLX  H262  C26  C25   109.74  3.000
 PLX  H261  C26  C25   110.11  3.000
 PLX  C27   C26  C25   111.53  3.000
 PLX  H272  C27  H271  106.03  3.000
 PLX  H272  C27  C28   109.43  3.000
 PLX  H271  C27  C28   109.75  3.000
 PLX  H272  C27  C26   109.18  3.000
 PLX  H271  C27  C26   108.83  3.000
 PLX  C28   C27  C26   113.36  3.000
 PLX  H282  C28  H281  106.09  3.000
 PLX  H282  C28  C29   108.93  3.000
 PLX  H281  C28  C29   109.07  3.000
 PLX  H282  C28  C27   109.17  3.000
 PLX  H281  C28  C27   109.12  3.000
 PLX  C29   C28  C27   114.16  3.000
 PLX  H292  C29  H291  106.27  3.000
 PLX  H292  C29  C30   108.88  3.000
 PLX  H291  C29  C30   109.87  3.000
 PLX  H292  C29  C28   108.61  3.000
 PLX  H291  C29  C28   109.23  3.000
 PLX  C30   C29  C28   113.71  3.000
 PLX  H302  C30  H301  105.80  3.000
 PLX  H302  C30  C31   108.66  3.000
 PLX  H301  C30  C31   108.52  3.000
 PLX  H302  C30  C29   109.80  3.000
 PLX  H301  C30  C29   108.48  3.000
 PLX  C31   C30  C29   115.17  3.000
 PLX  H312  C31  H311  105.73  3.000
 PLX  H312  C31  C32   109.19  3.000
 PLX  H311  C31  C32   109.28  3.000
 PLX  H312  C31  C30   107.69  3.000
 PLX  H311  C31  C30   109.38  3.000
 PLX  C32   C31  C30   115.15  3.000
 PLX  H322  C32  H321  105.74  3.000
 PLX  H322  C32  C33   109.52  3.000
 PLX  H321  C32  C33   108.01  3.000
 PLX  H322  C32  C31   109.38  3.000
 PLX  H321  C32  C31   109.20  3.000
 PLX  C33   C32  C31   114.62  3.000
 PLX  H332  C33  H331  105.91  3.000
 PLX  H332  C33  C34   110.14  3.000
 PLX  H331  C33  C34   108.91  3.000
 PLX  H332  C33  C32   108.63  3.000
 PLX  H331  C33  C32   110.28  3.000
 PLX  C34   C33  C32   112.75  3.000
 PLX  H342  C34  H341  105.90  3.000
 PLX  H342  C34  C35   108.83  3.000
 PLX  H341  C34  C35   109.47  3.000
 PLX  H342  C34  C33   108.51  3.000
 PLX  H341  C34  C33   109.59  3.000
 PLX  C35   C34  C33   114.21  3.000
 PLX  H352  C35  H351  105.89  3.000
 PLX  H352  C35  C36   109.37  3.000
 PLX  H351  C35  C36   109.28  3.000
 PLX  H352  C35  C34   109.10  3.000
 PLX  H351  C35  C34   108.72  3.000
 PLX  C36   C35  C34   114.15  3.000
 PLX  H362  C36  H361  105.96  3.000
 PLX  H362  C36  C37   109.51  3.000
 PLX  H361  C36  C37   108.23  3.000
 PLX  H362  C36  C35   109.13  3.000
 PLX  H361  C36  C35   109.76  3.000
 PLX  C37   C36  C35   113.94  3.000
 PLX  H372  C37  H371  105.85  3.000
 PLX  H372  C37  C38   108.77  3.000
 PLX  H371  C37  C38   109.09  3.000
 PLX  H372  C37  C36   108.96  3.000
 PLX  H371  C37  C36   109.05  3.000
 PLX  C38   C37  C36   114.74  3.000
 PLX  H382  C38  H381  106.03  3.000
 PLX  H382  C38  C39   109.24  3.000
 PLX  H381  C38  C39   109.62  3.000
 PLX  H382  C38  C37   109.95  3.000
 PLX  H381  C38  C37   109.38  3.000
 PLX  C39   C38  C37   112.42  3.000
 PLX  H393  C39  H392  107.57  3.000
 PLX  H393  C39  H391  107.43  3.000
 PLX  H392  C39  H391  107.65  3.000
 PLX  H393  C39  C38   111.04  3.000
 PLX  H392  C39  C38   111.69  3.000
 PLX  H391  C39  C38   111.26  3.000
 PLX  HO3   O3   P1    114.32  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
 PLX  Var_01  C20   C21  C22  C23    63.11  30.0  3
 PLX  Var_02  C19   C20  C21  C22   178.77  30.0  3
 PLX  Var_03  C18   C19  C20  C21   178.19  30.0  3
 PLX  Var_04  C17   C18  C19  C20   176.97  30.0  3
 PLX  Var_05  C16   C17  C18  C19    60.10  30.0  3
 PLX  Var_06  C15   C16  C17  C18   -96.80  30.0  3
 PLX  Var_07  C14   C15  C16  C17   177.18  30.0  3
 PLX  Var_08  C13   C14  C15  C16  -177.53  30.0  3
 PLX  Var_09  C12   C13  C14  C15   -65.49  30.0  3
 PLX  Var_10  C11   C12  C13  C14  -172.60  30.0  3
 PLX  Var_11  C10   C11  C12  C13   168.20  30.0  3
 PLX  Var_12  C9    C10  C11  C12   -73.70  30.0  3
 PLX  Var_13  C8    C9   C10  C11   -72.92  30.0  3
 PLX  Var_14  C7    C8   C9   C10   158.14  30.0  3
 PLX  Var_15  C6    C7   C8   C9    -95.63  30.0  3
 PLX  Var_16  O1    P1   O4   C3   -168.17  30.0  3
 PLX  Var_17  C1    C2   O1   P1    -86.10  30.0  3
 PLX  Var_18  N1    C1   C2   O1    -69.62  30.0  3
 PLX  Var_19  C1C   N1   C1   C2    -61.63  30.0  3
 PLX  Var_20  C27   C26  C25  C24   177.09  30.0  3
 PLX  Var_21  C28   C27  C26  C25   179.86  30.0  3
 PLX  Var_22  C29   C28  C27  C26  -176.44  30.0  3
 PLX  Var_23  C30   C29  C28  C27   -62.13  30.0  3
 PLX  Var_24  C31   C30  C29  C28  -171.11  30.0  3
 PLX  Var_25  C32   C31  C30  C29   -61.62  30.0  3
 PLX  Var_26  C33   C32  C31  C30    92.35  30.0  3
 PLX  Var_27  C34   C33  C32  C31  -179.94  30.0  3
 PLX  Var_28  C35   C34  C33  C32   177.09  30.0  3
 PLX  Var_29  C36   C35  C34  C33    69.63  30.0  3
 PLX  Var_30  C37   C36  C35  C34  -172.02  30.0  3
 PLX  Var_31  C38   C37  C36  C35   -60.67  30.0  3
 PLX  Var_32  C39   C38  C37  C36  -177.42  30.0  3
 PLX  Var_33  H231  C23  C22  C21    55.88  30.0  3
 PLX  Var_34  H31   C3   O4   P1    114.33  30.0  1
 PLX  Var_35  H1C1  C1C  N1   C1   -174.94  30.0  3
 PLX  Var_36  H1B1  C1B  N1   C1     52.06  30.0  3
 PLX  Var_37  H1A1  C1A  N1   C1    -61.43  30.0  3
 PLX  Var_38  H51   C5   O8   C24    74.93  30.0  2
 PLX  Var_39  H391  C39  C38  C37    60.65  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
 PLX  chir_01  C6   C7  O7  O6   negativ
 PLX  chir_02  C4   O6  C3  C5   negativ
 PLX  chir_04  C24  O8  O9  C25  positiv
 PLX  chir_05  P1   O1  O2  O3   both

