# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  5 18:35:23 2022
#   Inital geometry file: a 368 line input string
#   Ligand name: (2R)-3-{[(R)-hydroxy{[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCCCCCC
#
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
 XPX  XPX  '(2R)-3-{[(R)-hydroxy{[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate'  ligand  175  77  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XPX
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
 XPX  C46   C  CH3    0  -0.659   8.6240   -4.1033  30.5399
 XPX  C45   C  CH2    0  -0.415   7.2800   -3.6513  31.0931
 XPX  C44   C  CH2    0  -0.410   6.3095   -3.2077  30.0058
 XPX  C43   C  CH2    0  -0.419   4.9607   -2.7603  30.5577
 XPX  C42   C  CH2    0  -0.416   3.9802   -2.2610  29.5003
 XPX  C41   C  CH2    0  -0.421   3.5375   -3.3278  28.5044
 XPX  C40   C  CH2    0  -0.417   2.4830   -2.8198  27.5269
 XPX  C39   C  CH2    0  -0.419   2.0877   -3.8248  26.4484
 XPX  C38   C  CH2    0  -0.415   1.3860   -5.0709  26.9756
 XPX  C37   C  CH2    0  -0.407   0.9413   -6.0160  25.8661
 XPX  C36   C  CH2    0  -0.419   0.1936   -7.2378  26.3831
 XPX  C35   C  CH2    0  -0.436  -0.2713   -8.1679  25.2659
 XPX  C34   C  CH2    0  -0.441  -1.1339   -9.3462  25.7283
 XPX  C33   C  CH2    0  -0.448  -0.3963  -10.6479  26.0226
 XPX  C32   C  CH2    0  -0.567   0.6177  -10.5620  27.1616
 XPX  C31   C  C      0   0.603   1.1837  -11.8828  27.6178
 XPX  O20   O  O      0  -0.449   2.3342  -12.0767  27.9204
 XPX  O19   O  O2     0  -0.456   0.2441  -12.8190  27.6868
 XPX  C30   C  CH2    0  -0.168   0.5347  -14.0549  28.3285
 XPX  C13   C  CH1    0  -0.080  -0.8055  -14.6875  28.6367
 XPX  O17   O  O2     0  -0.460  -1.4000  -15.1209  27.4081
 XPX  C14   C  C      0   0.589  -2.5009  -14.5348  26.9444
 XPX  O18   O  O      0  -0.446  -3.0380  -13.5934  27.4710
 XPX  C15   C  CH2    0  -0.575  -3.0167  -15.2114  25.7001
 XPX  C16   C  CH2    0  -0.433  -3.5041  -14.2174  24.6513
 XPX  C17   C  CH2    0  -0.423  -2.3668  -13.4709  23.9665
 XPX  C18   C  CH2    0  -0.416  -2.8573  -12.3995  23.0009
 XPX  C19   C  CH2    0  -0.432  -1.7279  -11.7251  22.2320
 XPX  C20   C  CH2    0  -0.417  -2.1931  -10.5990  21.3105
 XPX  C21   C  CH2    0  -0.425  -2.6110   -9.3343  22.0516
 XPX  C22   C  CH2    0  -0.410  -3.1094   -8.2249  21.1343
 XPX  C23   C  CH2    0  -0.421  -3.4799   -6.9604  21.9014
 XPX  C24   C  CH2    0  -0.423  -4.0799   -5.8521  21.0409
 XPX  C25   C  CH2    0  -0.425  -3.1249   -5.3014  19.9858
 XPX  C26   C  CH2    0  -0.417  -3.6422   -4.0573  19.2685
 XPX  C27   C  CH2    0  -0.410  -4.9106   -4.2869  18.4545
 XPX  C28   C  CH2    0  -0.415  -5.3180   -3.0721  17.6292
 XPX  C29   C  CH3    0  -0.659  -6.5818   -3.3093  16.8147
 XPX  C12   C  CH2    0  -0.157  -0.6861  -15.8986  29.5370
 XPX  O16   O  O2     0  -0.604  -1.9983  -16.3298  29.8257
 XPX  P     P  P      0   1.431  -2.2503  -17.4919  30.9526
 XPX  O14   O  OP    -1  -0.779  -1.1147  -18.4767  30.8684
 XPX  O15   O  O      0  -0.765  -3.6797  -17.8960  30.8184
 XPX  O13   O  O2     0  -0.635  -2.0115  -16.6594  32.3536
 XPX  C47   C  CH1    0   0.028  -3.0719  -16.0779  33.0793
 XPX  C48   C  CH1    0  -0.038  -2.9328  -14.5527  33.1104
 XPX  O2    O  O2     0  -0.515  -1.6877  -14.2895  33.7204
 XPX  C7    C  CH1    0   0.270  -1.2448  -12.9796  33.9839
 XPX  O7    O  O2     0  -0.490  -0.0216  -13.0990  34.6247
 XPX  C6    C  CH1    0  -0.043   1.0373  -13.6537  33.8626
 XPX  C11   C  CH2    0  -0.164   2.2619  -13.6893  34.7643
 XPX  O12   O  OH1    0  -0.660   2.0889  -14.4898  35.9080
 XPX  C10   C  CH1    0  -0.006   1.2940  -12.8307  32.5938
 XPX  O11   O  OH1    0  -0.655   2.2922  -13.4268  31.7980
 XPX  C9    C  CH1    0   0.004  -0.0116  -12.6377  31.8190
 XPX  O10   O  OH1    0  -0.662   0.1496  -11.8171  30.6903
 XPX  C8    C  CH1    0  -0.066  -1.1203  -12.1182  32.7237
 XPX  O9    O  OH1    0  -0.674  -0.7789  -10.7989  33.0923
 XPX  C49   C  CH1    0   0.016  -4.1368  -13.9807  33.8571
 XPX  O21   O  OH1    0  -0.666  -4.1333  -12.5785  33.7679
 XPX  C50   C  CH1    0   0.009  -4.1598  -14.4731  35.3007
 XPX  O22   O  OH1    0  -0.673  -5.2882  -13.8926  35.9122
 XPX  C51   C  CH1    0   0.006  -4.2300  -15.9937  35.3120
 XPX  O23   O  OH1    0  -0.669  -4.2005  -16.4164  36.6546
 XPX  C52   C  CH1    0   0.019  -3.0865  -16.6221  34.5122
 XPX  O1    O  O2     0  -0.521  -3.2833  -18.0192  34.5063
 XPX  C1    C  CH1    0   0.237  -2.3490  -18.8060  35.2032
 XPX  O     O  O2     0  -0.503  -3.0052  -19.8378  35.8576
 XPX  C     C  CH1    0  -0.036  -3.6255  -20.8274  35.0447
 XPX  C5    C  CH2    0  -0.164  -4.1576  -21.8761  36.0065
 XPX  O6    O  OH1    0  -0.662  -5.1252  -21.3673  36.8918
 XPX  C4    C  CH1    0   0.032  -2.6598  -21.4296  34.0087
 XPX  O5    O  OH1    0  -0.659  -3.3386  -22.3364  33.1723
 XPX  C3    C  CH1    0  -0.053  -2.0004  -20.2947  33.2378
 XPX  O4    O  OH1    0  -0.703  -1.0724  -20.7824  32.3055
 XPX  C2    C  CH1    0  -0.026  -1.3217  -19.3392  34.2191
 XPX  O3    O  OH1    0  -0.673  -0.3093  -19.9868  34.9550
 XPX  H461  H  HCH3   0   0.224   9.2973   -4.4290  31.3337
 XPX  H462  H  HCH3   0   0.214   9.1190   -3.2950  29.9982
 XPX  H463  H  HCH3   0   0.214   8.5034   -4.9368  29.8456
 XPX  H451  H  HCH2   0   0.208   7.4319   -2.8312  31.8019
 XPX  H452  H  HCH2   0   0.209   6.8278   -4.4657  31.6678
 XPX  H441  H  HCH2   0   0.211   6.1717   -4.0302  29.2970
 XPX  H442  H  HCH2   0   0.203   6.7563   -2.3872  29.4324
 XPX  H431  H  HCH2   0   0.214   5.1276   -1.9668  31.2932
 XPX  H432  H  HCH2   0   0.204   4.5040   -3.5896  31.1098
 XPX  H421  H  HCH2   0   0.205   4.4263   -1.4210  28.9564
 XPX  H422  H  HCH2   0   0.213   3.0942   -1.8587  30.0022
 XPX  H411  H  HCH2   0   0.210   3.1545   -4.1899  29.0597
 XPX  H412  H  HCH2   0   0.210   4.3988   -3.6918  27.9354
 XPX  H401  H  HCH2   0   0.214   2.8605   -1.9136  27.0421
 XPX  H402  H  HCH2   0   0.204   1.5899   -2.5127  28.0829
 XPX  H391  H  HCH2   0   0.205   2.9797   -4.1214  25.8854
 XPX  H392  H  HCH2   0   0.213   1.4276   -3.3309  25.7282
 XPX  H381  H  HCH2   0   0.203   0.5135   -4.7687  27.5663
 XPX  H382  H  HCH2   0   0.212   2.0435   -5.6119  27.6632
 XPX  H371  H  HCH2   0   0.206   1.8162   -6.3382  25.2905
 XPX  H372  H  HCH2   0   0.204   0.2999   -5.4741  25.1620
 XPX  H361  H  HCH2   0   0.208  -0.6804   -6.9072  26.9555
 XPX  H362  H  HCH2   0   0.216   0.8299   -7.7740  27.0931
 XPX  H351  H  HCH2   0   0.212   0.5958   -8.5378  24.7069
 XPX  H352  H  HCH2   0   0.220  -0.8458   -7.5701  24.5506
 XPX  H341  H  HCH2   0   0.238  -1.8733   -9.5699  24.9552
 XPX  H342  H  HCH2   0   0.217  -1.7106   -9.0507  26.6114
 XPX  H331  H  HCH2   0   0.227   0.1106  -10.9876  25.1143
 XPX  H332  H  HCH2   0   0.239  -1.1461  -11.4040  26.2583
 XPX  H321  H  HCH2   0   0.265   0.1397  -10.1131  28.0403
 XPX  H322  H  HCH2   0   0.261   1.4552   -9.9167  26.8970
 XPX  H301  H  HCH2   0   0.242   1.0896  -13.8868  29.2520
 XPX  H302  H  HCH2   0   0.250   1.1380  -14.6957  27.6802
 XPX  H13   H  HCH1   0   0.263  -1.4413  -13.9470  29.1282
 XPX  H151  H  HCH2   0   0.284  -3.8470  -15.8510  26.0176
 XPX  H152  H  HCH2   0   0.256  -2.2582  -15.8738  25.2808
 XPX  H161  H  HCH2   0   0.225  -4.1974  -13.5099  25.1127
 XPX  H162  H  HCH2   0   0.235  -4.0804  -14.7616  23.8995
 XPX  H171  H  HCH2   0   0.213  -1.7372  -14.1906  23.4326
 XPX  H172  H  HCH2   0   0.224  -1.7187  -13.0021  24.7145
 XPX  H181  H  HCH2   0   0.213  -3.4287  -11.6556  23.5646
 XPX  H182  H  HCH2   0   0.209  -3.5596  -12.8452  22.2876
 XPX  H191  H  HCH2   0   0.217  -1.2047  -12.4839  21.6419
 XPX  H192  H  HCH2   0   0.214  -0.9885  -11.3286  22.9372
 XPX  H201  H  HCH2   0   0.205  -3.0249  -10.9569  20.6937
 XPX  H202  H  HCH2   0   0.215  -1.3874  -10.3472  20.6139
 XPX  H211  H  HCH2   0   0.215  -1.7554   -8.9630  22.6271
 XPX  H212  H  HCH2   0   0.209  -3.3908   -9.5627  22.7852
 XPX  H221  H  HCH2   0   0.204  -3.9831   -8.5789  20.5753
 XPX  H222  H  HCH2   0   0.211  -2.3398   -8.0041  20.3880
 XPX  H231  H  HCH2   0   0.207  -2.5919   -6.5788  22.4186
 XPX  H232  H  HCH2   0   0.213  -4.1956   -7.2231  22.6874
 XPX  H241  H  HCH2   0   0.212  -4.3968   -5.0301  21.6917
 XPX  H242  H  HCH2   0   0.211  -4.9910   -6.2253  20.5626
 XPX  H251  H  HCH2   0   0.211  -2.9064   -6.0729  19.2408
 XPX  H252  H  HCH2   0   0.212  -2.1695   -5.0632  20.4656
 XPX  H261  H  HCH2   0   0.213  -2.8580   -3.6834  18.6022
 XPX  H262  H  HCH2   0   0.205  -3.8202   -3.2615  20.0005
 XPX  H271  H  HCH2   0   0.211  -5.7385   -4.5603  19.1161
 XPX  H272  H  HCH2   0   0.203  -4.7624   -5.1434  17.7864
 XPX  H281  H  HCH2   0   0.208  -4.4960   -2.7988  16.9605
 XPX  H282  H  HCH2   0   0.208  -5.4637   -2.2153  18.2944
 XPX  H291  H  HCH3   0   0.214  -7.4273   -3.5540  17.4603
 XPX  H292  H  HCH3   0   0.214  -6.4503   -4.1394  16.1181
 XPX  H293  H  HCH3   0   0.224  -6.8561   -2.4294  16.2316
 XPX  H121  H  HCH2   0   0.224  -0.1447  -15.6045  30.4433
 XPX  H122  H  HCH2   0   0.231  -0.1034  -16.6865  29.0497
 XPX  H47   H  HCH1   0   0.244  -4.0319  -16.3159  32.6075
 XPX  H48   H  HCH1   0   0.257  -2.9537  -14.1841  32.0754
 XPX  H7    H  HCH1   0   0.236  -1.9005  -12.4775  34.7017
 XPX  H6    H  HCH1   0   0.220   0.7895  -14.6835  33.5588
 XPX  H111  H  HCH2   0   0.220   2.4735  -12.6760  35.1166
 XPX  H112  H  HCH2   0   0.209   3.1231  -14.0104  34.1692
 XPX  HO12  H  HOH1   0   0.445   2.0276  -15.4080  35.6265
 XPX  H10   H  HCH1   0   0.237   1.6911  -11.8502  32.8818
 XPX  HO11  H  HOH1   0   0.448   1.9993  -14.3110  31.5462
 XPX  H9    H  HCH1   0   0.249  -0.3240  -13.6188  31.4418
 XPX  HO10  H  HOH1   0   0.442   0.2517  -10.9090  30.9989
 XPX  H8    H  HCH1   0   0.245  -2.0605  -12.1252  32.1616
 XPX  HO9   H  HOH1   0   0.460  -1.5810  -10.3264  33.3349
 XPX  H49   H  HCH1   0   0.228  -5.0327  -14.3806  33.3528
 XPX  HO21  H  HOH1   0   0.451  -4.8298  -12.2430  34.3436
 XPX  H50   H  HCH1   0   0.228  -3.2409  -14.1561  35.8150
 XPX  HO22  H  HOH1   0   0.455  -5.2497  -14.0690  36.8574
 XPX  H51   H  HCH1   0   0.218  -5.1770  -16.2879  34.8338
 XPX  HO23  H  HOH1   0   0.456  -4.5407  -17.3153  36.7016
 XPX  H52   H  HCH1   0   0.236  -2.1338  -16.3732  34.9957
 XPX  H1    H  HCH1   0   0.243  -1.8604  -18.2162  35.9885
 XPX  H     H  HCH1   0   0.217  -4.4752  -20.3846  34.5022
 XPX  H51A  H  HCH2   0   0.197  -3.3105  -22.3265  36.5429
 XPX  H52A  H  HCH2   0   0.227  -4.6361  -22.6700  35.4330
 XPX  HO6   H  HOH1   0   0.444  -4.7117  -20.6795  37.4230
 XPX  H4    H  HCH1   0   0.228  -1.8970  -22.0206  34.5263
 XPX  HO5   H  HOH1   0   0.442  -3.9783  -21.8481  32.6410
 XPX  H3    H  HCH1   0   0.204  -2.8035  -19.7467  32.7250
 XPX  HO4   H  HOH1   0   0.452  -0.9497  -20.0346  31.6810
 XPX  H2    H  HCH1   0   0.230  -0.9090  -18.4901  33.6623
 XPX  HO3   H  HOH1   0   0.445   0.2562  -20.4383  34.3184

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
 XPX  C46  C45   single  1.522  0.020  1.522
 XPX  C46  H461  single  0.970  0.020  1.090
 XPX  C46  H462  single  0.970  0.020  1.090
 XPX  C46  H463  single  0.970  0.020  1.090
 XPX  C45  C44   single  1.523  0.020  1.523
 XPX  C45  H451  single  0.970  0.020  1.090
 XPX  C45  H452  single  0.970  0.020  1.090
 XPX  C44  C43   single  1.524  0.020  1.524
 XPX  C44  H441  single  0.970  0.020  1.090
 XPX  C44  H442  single  0.970  0.020  1.090
 XPX  C43  C42   single  1.526  0.020  1.526
 XPX  C43  H431  single  0.970  0.020  1.090
 XPX  C43  H432  single  0.970  0.020  1.090
 XPX  C42  C41   single  1.525  0.020  1.525
 XPX  C42  H421  single  0.970  0.020  1.090
 XPX  C42  H422  single  0.970  0.020  1.090
 XPX  C41  C40   single  1.525  0.020  1.525
 XPX  C41  H411  single  0.970  0.020  1.090
 XPX  C41  H412  single  0.970  0.020  1.090
 XPX  C40  C39   single  1.526  0.020  1.526
 XPX  C40  H401  single  0.970  0.020  1.090
 XPX  C40  H402  single  0.970  0.020  1.090
 XPX  C39  C38   single  1.524  0.020  1.524
 XPX  C39  H391  single  0.970  0.020  1.090
 XPX  C39  H392  single  0.970  0.020  1.090
 XPX  C38  C37   single  1.524  0.020  1.524
 XPX  C38  H381  single  0.970  0.020  1.090
 XPX  C38  H382  single  0.970  0.020  1.090
 XPX  C37  C36   single  1.523  0.020  1.523
 XPX  C37  H371  single  0.970  0.020  1.090
 XPX  C37  H372  single  0.970  0.020  1.090
 XPX  C36  C35   single  1.526  0.020  1.526
 XPX  C36  H361  single  0.970  0.020  1.090
 XPX  C36  H362  single  0.970  0.020  1.090
 XPX  C35  C34   single  1.532  0.020  1.532
 XPX  C35  H351  single  0.970  0.020  1.090
 XPX  C35  H352  single  0.970  0.020  1.090
 XPX  C34  C33   single  1.525  0.020  1.525
 XPX  C34  H341  single  0.970  0.020  1.090
 XPX  C34  H342  single  0.970  0.020  1.090
 XPX  C33  C32   single  1.527  0.020  1.527
 XPX  C33  H331  single  0.970  0.020  1.090
 XPX  C33  H332  single  0.970  0.020  1.090
 XPX  C32  C31   single  1.508  0.020  1.508
 XPX  C32  H321  single  0.970  0.020  1.090
 XPX  C32  H322  single  0.970  0.020  1.090
 XPX  C31  O20   double  1.205  0.020  1.205
 XPX  C31  O19   single  1.328  0.020  1.328
 XPX  O19  C30   single  1.422  0.020  1.422
 XPX  C30  C13   single  1.514  0.020  1.514
 XPX  C30  H301  single  0.970  0.020  1.090
 XPX  C30  H302  single  0.970  0.020  1.090
 XPX  C13  O17   single  1.432  0.020  1.432
 XPX  C13  C12   single  1.514  0.020  1.514
 XPX  C13  H13   single  0.970  0.020  1.090
 XPX  O17  C14   single  1.331  0.020  1.331
 XPX  C14  O18   double  1.205  0.020  1.205
 XPX  C14  C15   single  1.507  0.020  1.507
 XPX  C15  C16   single  1.525  0.020  1.525
 XPX  C15  H151  single  0.970  0.020  1.090
 XPX  C15  H152  single  0.970  0.020  1.090
 XPX  C16  C17   single  1.523  0.020  1.523
 XPX  C16  H161  single  0.970  0.020  1.090
 XPX  C16  H162  single  0.970  0.020  1.090
 XPX  C17  C18   single  1.523  0.020  1.523
 XPX  C17  H171  single  0.970  0.020  1.090
 XPX  C17  H172  single  0.970  0.020  1.090
 XPX  C18  C19   single  1.524  0.020  1.524
 XPX  C18  H181  single  0.970  0.020  1.090
 XPX  C18  H182  single  0.970  0.020  1.090
 XPX  C19  C20   single  1.528  0.020  1.528
 XPX  C19  H191  single  0.970  0.020  1.090
 XPX  C19  H192  single  0.970  0.020  1.090
 XPX  C20  C21   single  1.524  0.020  1.524
 XPX  C20  H201  single  0.970  0.020  1.090
 XPX  C20  H202  single  0.970  0.020  1.090
 XPX  C21  C22   single  1.523  0.020  1.523
 XPX  C21  H211  single  0.970  0.020  1.090
 XPX  C21  H212  single  0.970  0.020  1.090
 XPX  C22  C23   single  1.525  0.020  1.525
 XPX  C22  H221  single  0.970  0.020  1.090
 XPX  C22  H222  single  0.970  0.020  1.090
 XPX  C23  C24   single  1.526  0.020  1.526
 XPX  C23  H231  single  0.970  0.020  1.090
 XPX  C23  H232  single  0.970  0.020  1.090
 XPX  C24  C25   single  1.526  0.020  1.526
 XPX  C24  H241  single  0.970  0.020  1.090
 XPX  C24  H242  single  0.970  0.020  1.090
 XPX  C25  C26   single  1.526  0.020  1.526
 XPX  C25  H251  single  0.970  0.020  1.090
 XPX  C25  H252  single  0.970  0.020  1.090
 XPX  C26  C27   single  1.525  0.020  1.525
 XPX  C26  H261  single  0.970  0.020  1.090
 XPX  C26  H262  single  0.970  0.020  1.090
 XPX  C27  C28   single  1.524  0.020  1.524
 XPX  C27  H271  single  0.970  0.020  1.090
 XPX  C27  H272  single  0.970  0.020  1.090
 XPX  C28  C29   single  1.522  0.020  1.522
 XPX  C28  H281  single  0.970  0.020  1.090
 XPX  C28  H282  single  0.970  0.020  1.090
 XPX  C29  H291  single  0.970  0.020  1.090
 XPX  C29  H292  single  0.970  0.020  1.090
 XPX  C29  H293  single  0.970  0.020  1.090
 XPX  C12  O16   single  1.411  0.020  1.411
 XPX  C12  H121  single  0.970  0.020  1.090
 XPX  C12  H122  single  0.970  0.020  1.090
 XPX  O16  P     single  1.638  0.020  1.638
 XPX  P    O14   deloc   1.505  0.020  1.505
 XPX  P    O15   deloc   1.492  0.020  1.492
 XPX  P    O13   single  1.647  0.020  1.647
 XPX  O13  C47   single  1.410  0.020  1.410
 XPX  C47  C48   single  1.532  0.020  1.532
 XPX  C47  C52   single  1.533  0.020  1.533
 XPX  C47  H47   single  0.970  0.020  1.090
 XPX  C48  O2    single  1.411  0.020  1.411
 XPX  C48  C49   single  1.528  0.020  1.528
 XPX  C48  H48   single  0.970  0.020  1.090
 XPX  O2   C7    single  1.408  0.020  1.408
 XPX  C7   O7    single  1.386  0.020  1.386
 XPX  C7   C8    single  1.532  0.020  1.532
 XPX  C7   H7    single  0.970  0.020  1.090
 XPX  O7   C6    single  1.418  0.020  1.418
 XPX  C6   C11   single  1.521  0.020  1.521
 XPX  C6   C10   single  1.534  0.020  1.534
 XPX  C6   H6    single  0.970  0.020  1.090
 XPX  C11  O12   single  1.407  0.020  1.407
 XPX  C11  H111  single  0.970  0.020  1.090
 XPX  C11  H112  single  0.970  0.020  1.090
 XPX  O12  HO12  single  0.850  0.020  0.980
 XPX  C10  O11   single  1.409  0.020  1.409
 XPX  C10  C9    single  1.530  0.020  1.530
 XPX  C10  H10   single  0.970  0.020  1.090
 XPX  O11  HO11  single  0.850  0.020  0.980
 XPX  C9   O10   single  1.405  0.020  1.405
 XPX  C9   C8    single  1.522  0.020  1.522
 XPX  C9   H9    single  0.970  0.020  1.090
 XPX  O10  HO10  single  0.850  0.020  0.980
 XPX  C8   O9    single  1.412  0.020  1.412
 XPX  C8   H8    single  0.970  0.020  1.090
 XPX  O9   HO9   single  0.850  0.020  0.980
 XPX  C49  O21   single  1.405  0.020  1.405
 XPX  C49  C50   single  1.525  0.020  1.525
 XPX  C49  H49   single  0.970  0.020  1.090
 XPX  O21  HO21  single  0.850  0.020  0.980
 XPX  C50  O22   single  1.409  0.020  1.409
 XPX  C50  C51   single  1.522  0.020  1.522
 XPX  C50  H50   single  0.970  0.020  1.090
 XPX  O22  HO22  single  0.850  0.020  0.980
 XPX  C51  O23   single  1.408  0.020  1.408
 XPX  C51  C52   single  1.530  0.020  1.530
 XPX  C51  H51   single  0.970  0.020  1.090
 XPX  O23  HO23  single  0.850  0.020  0.980
 XPX  C52  O1    single  1.411  0.020  1.411
 XPX  C52  H52   single  0.970  0.020  1.090
 XPX  O1   C1    single  1.406  0.020  1.406
 XPX  C1   O     single  1.387  0.020  1.387
 XPX  C1   C2    single  1.519  0.020  1.519
 XPX  C1   H1    single  0.970  0.020  1.090
 XPX  O    C     single  1.423  0.020  1.423
 XPX  C    C5    single  1.519  0.020  1.519
 XPX  C    C4    single  1.539  0.020  1.539
 XPX  C    H     single  0.970  0.020  1.090
 XPX  C5   O6    single  1.407  0.020  1.407
 XPX  C5   H51A  single  0.970  0.020  1.090
 XPX  C5   H52A  single  0.970  0.020  1.090
 XPX  O6   HO6   single  0.850  0.020  0.980
 XPX  C4   O5    single  1.408  0.020  1.408
 XPX  C4   C3    single  1.522  0.020  1.522
 XPX  C4   H4    single  0.970  0.020  1.090
 XPX  O5   HO5   single  0.850  0.020  0.980
 XPX  C3   O4    single  1.403  0.020  1.403
 XPX  C3   C2    single  1.529  0.020  1.529
 XPX  C3   H3    single  0.970  0.020  1.090
 XPX  O4   HO4   single  0.850  0.020  0.980
 XPX  C2   O3    single  1.409  0.020  1.409
 XPX  C2   H2    single  0.970  0.020  1.090
 XPX  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
 XPX  H463  C46  H462  107.45  3.000
 XPX  H463  C46  H461  107.65  3.000
 XPX  H462  C46  H461  107.60  3.000
 XPX  H463  C46  C45   111.12  3.000
 XPX  H462  C46  C45   111.15  3.000
 XPX  H461  C46  C45   111.67  3.000
 XPX  H452  C45  H451  105.96  3.000
 XPX  H452  C45  C44   109.16  3.000
 XPX  H451  C45  C44   109.42  3.000
 XPX  H452  C45  C46   109.55  3.000
 XPX  H451  C45  C46   109.59  3.000
 XPX  C44   C45  C46   112.93  3.000
 XPX  H442  C44  H441  105.96  3.000
 XPX  H442  C44  C43   109.29  3.000
 XPX  H441  C44  C43   110.10  3.000
 XPX  H442  C44  C45   109.37  3.000
 XPX  H441  C44  C45   108.88  3.000
 XPX  C43   C44  C45   112.99  3.000
 XPX  H432  C43  H431  105.88  3.000
 XPX  H432  C43  C42   109.20  3.000
 XPX  H431  C43  C42   109.05  3.000
 XPX  H432  C43  C44   109.21  3.000
 XPX  H431  C43  C44   108.73  3.000
 XPX  C42   C43  C44   114.43  3.000
 XPX  H422  C42  H421  105.99  3.000
 XPX  H422  C42  C41   108.75  3.000
 XPX  H421  C42  C41   109.29  3.000
 XPX  H422  C42  C43   108.81  3.000
 XPX  H421  C42  C43   109.46  3.000
 XPX  C41   C42  C43   114.21  3.000
 XPX  H412  C41  H411  106.09  3.000
 XPX  H412  C41  C40   108.77  3.000
 XPX  H411  C41  C40   110.22  3.000
 XPX  H412  C41  C42   110.10  3.000
 XPX  H411  C41  C42   108.73  3.000
 XPX  C40   C41  C42   112.72  3.000
 XPX  H402  C40  H401  105.89  3.000
 XPX  H402  C40  C39   109.39  3.000
 XPX  H401  C40  C39   108.75  3.000
 XPX  H402  C40  C41   109.37  3.000
 XPX  H401  C40  C41   108.73  3.000
 XPX  C39   C40  C41   114.37  3.000
 XPX  H392  C39  H391  105.96  3.000
 XPX  H392  C39  C38   108.59  3.000
 XPX  H391  C39  C38   109.34  3.000
 XPX  H392  C39  C40   108.90  3.000
 XPX  H391  C39  C40   109.30  3.000
 XPX  C38   C39  C40   114.40  3.000
 XPX  H382  C38  H381  106.02  3.000
 XPX  H382  C38  C37   109.04  3.000
 XPX  H381  C38  C37   109.34  3.000
 XPX  H382  C38  C39   110.17  3.000
 XPX  H381  C38  C39   109.11  3.000
 XPX  C37   C38  C39   112.93  3.000
 XPX  H372  C37  H371  105.97  3.000
 XPX  H372  C37  C36   109.11  3.000
 XPX  H371  C37  C36   109.54  3.000
 XPX  H372  C37  C38   109.39  3.000
 XPX  H371  C37  C38   109.39  3.000
 XPX  C36   C37  C38   113.18  3.000
 XPX  H362  C36  H361  105.83  3.000
 XPX  H362  C36  C35   110.70  3.000
 XPX  H361  C36  C35   108.86  3.000
 XPX  H362  C36  C37   109.15  3.000
 XPX  H361  C36  C37   109.08  3.000
 XPX  C35   C36  C37   112.95  3.000
 XPX  H352  C35  H351  105.43  3.000
 XPX  H352  C35  C34   108.77  3.000
 XPX  H351  C35  C34   109.87  3.000
 XPX  H352  C35  C36   107.78  3.000
 XPX  H351  C35  C36   109.76  3.000
 XPX  C34   C35  C36   114.80  3.000
 XPX  H342  C34  H341  105.63  3.000
 XPX  H342  C34  C33   109.23  3.000
 XPX  H341  C34  C33   106.80  3.000
 XPX  H342  C34  C35   109.41  3.000
 XPX  H341  C34  C35   108.96  3.000
 XPX  C33   C34  C35   116.26  3.000
 XPX  H332  C33  H331  106.42  3.000
 XPX  H332  C33  C32   109.53  3.000
 XPX  H331  C33  C32   109.20  3.000
 XPX  H332  C33  C34   107.51  3.000
 XPX  H331  C33  C34   109.20  3.000
 XPX  C32   C33  C34   114.65  3.000
 XPX  H322  C32  H321  106.68  3.000
 XPX  H322  C32  C31   107.68  3.000
 XPX  H321  C32  C31   106.25  3.000
 XPX  H322  C32  C33   111.25  3.000
 XPX  H321  C32  C33   109.35  3.000
 XPX  C31   C32  C33   115.19  3.000
 XPX  O19   C31  O20   123.28  3.000
 XPX  O19   C31  C32   111.57  3.000
 XPX  O20   C31  C32   125.12  3.000
 XPX  C30   O19  C31   119.43  3.000
 XPX  H302  C30  H301  108.17  3.000
 XPX  H302  C30  C13   111.37  3.000
 XPX  H301  C30  C13   110.02  3.000
 XPX  H302  C30  O19   110.77  3.000
 XPX  H301  C30  O19   110.62  3.000
 XPX  C13   C30  O19   105.91  3.000
 XPX  H13   C13  C12   108.70  3.000
 XPX  H13   C13  O17   110.44  3.000
 XPX  C12   C13  O17   107.51  3.000
 XPX  H13   C13  C30   108.88  3.000
 XPX  C12   C13  C30   112.69  3.000
 XPX  O17   C13  C30   108.62  3.000
 XPX  C14   O17  C13   120.61  3.000
 XPX  C15   C14  O18   123.98  3.000
 XPX  C15   C14  O17   111.91  3.000
 XPX  O18   C14  O17   124.10  3.000
 XPX  H152  C15  H151  106.50  3.000
 XPX  H152  C15  C16   110.71  3.000
 XPX  H151  C15  C16   109.74  3.000
 XPX  H152  C15  C14   110.60  3.000
 XPX  H151  C15  C14   106.40  3.000
 XPX  C16   C15  C14   112.61  3.000
 XPX  H162  C16  H161  106.17  3.000
 XPX  H162  C16  C17   109.19  3.000
 XPX  H161  C16  C17   110.26  3.000
 XPX  H162  C16  C15   108.49  3.000
 XPX  H161  C16  C15   109.54  3.000
 XPX  C17   C16  C15   112.96  3.000
 XPX  H172  C17  H171  105.91  3.000
 XPX  H172  C17  C18   108.81  3.000
 XPX  H171  C17  C18   109.77  3.000
 XPX  H172  C17  C16   110.15  3.000
 XPX  H171  C17  C16   109.05  3.000
 XPX  C18   C17  C16   112.90  3.000
 XPX  H182  C18  H181  106.09  3.000
 XPX  H182  C18  C19   109.07  3.000
 XPX  H181  C18  C19   110.24  3.000
 XPX  H182  C18  C17   109.45  3.000
 XPX  H181  C18  C17   108.65  3.000
 XPX  C19   C18  C17   113.11  3.000
 XPX  H192  C19  H191  105.98  3.000
 XPX  H192  C19  C20   109.08  3.000
 XPX  H191  C19  C20   109.35  3.000
 XPX  H192  C19  C18   109.60  3.000
 XPX  H191  C19  C18   108.63  3.000
 XPX  C20   C19  C18   113.89  3.000
 XPX  H202  C20  H201  106.01  3.000
 XPX  H202  C20  C21   108.68  3.000
 XPX  H201  C20  C21   109.67  3.000
 XPX  H202  C20  C19   109.23  3.000
 XPX  H201  C20  C19   109.27  3.000
 XPX  C21   C20  C19   113.69  3.000
 XPX  H212  C21  H211  105.95  3.000
 XPX  H212  C21  C22   108.81  3.000
 XPX  H211  C21  C22   108.96  3.000
 XPX  H212  C21  C20   110.36  3.000
 XPX  H211  C21  C20   108.81  3.000
 XPX  C22   C21  C20   113.65  3.000
 XPX  H222  C22  H221  106.13  3.000
 XPX  H222  C22  C23   110.28  3.000
 XPX  H221  C22  C23   109.31  3.000
 XPX  H222  C22  C21   109.11  3.000
 XPX  H221  C22  C21   109.44  3.000
 XPX  C23   C22  C21   112.37  3.000
 XPX  H232  C23  H231  105.92  3.000
 XPX  H232  C23  C24   108.79  3.000
 XPX  H231  C23  C24   109.37  3.000
 XPX  H232  C23  C22   108.72  3.000
 XPX  H231  C23  C22   109.22  3.000
 XPX  C24   C23  C22   114.47  3.000
 XPX  H242  C24  H241  105.94  3.000
 XPX  H242  C24  C25   109.99  3.000
 XPX  H241  C24  C25   108.73  3.000
 XPX  H242  C24  C23   109.03  3.000
 XPX  H241  C24  C23   108.89  3.000
 XPX  C25   C24  C23   113.95  3.000
 XPX  H252  C25  H251  106.10  3.000
 XPX  H252  C25  C26   108.92  3.000
 XPX  H251  C25  C26   108.80  3.000
 XPX  H252  C25  C24   108.76  3.000
 XPX  H251  C25  C24   109.95  3.000
 XPX  C26   C25  C24   114.02  3.000
 XPX  H262  C26  H261  105.95  3.000
 XPX  H262  C26  C27   109.33  3.000
 XPX  H261  C26  C27   108.81  3.000
 XPX  H262  C26  C25   109.45  3.000
 XPX  H261  C26  C25   108.76  3.000
 XPX  C27   C26  C25   114.21  3.000
 XPX  H272  C27  H271  105.99  3.000
 XPX  H272  C27  C28   109.20  3.000
 XPX  H271  C27  C28   108.92  3.000
 XPX  H272  C27  C26   109.31  3.000
 XPX  H271  C27  C26   110.13  3.000
 XPX  C28   C27  C26   113.04  3.000
 XPX  H282  C28  H281  106.02  3.000
 XPX  H282  C28  C29   109.67  3.000
 XPX  H281  C28  C29   109.61  3.000
 XPX  H282  C28  C27   109.30  3.000
 XPX  H281  C28  C27   109.22  3.000
 XPX  C29   C28  C27   112.80  3.000
 XPX  H293  C29  H292  107.62  3.000
 XPX  H293  C29  H291  107.59  3.000
 XPX  H292  C29  H291  107.47  3.000
 XPX  H293  C29  C28   111.67  3.000
 XPX  H292  C29  C28   111.09  3.000
 XPX  H291  C29  C28   111.20  3.000
 XPX  H122  C12  H121  107.36  3.000
 XPX  H122  C12  O16   111.48  3.000
 XPX  H121  C12  O16   111.86  3.000
 XPX  H122  C12  C13   110.68  3.000
 XPX  H121  C12  C13   108.42  3.000
 XPX  O16   C12  C13   107.03  3.000
 XPX  P     O16  C12   120.04  3.000
 XPX  O13   P    O15   110.63  3.000
 XPX  O13   P    O14   105.60  3.000
 XPX  O15   P    O14   122.73  3.000
 XPX  O13   P    O16   101.79  3.000
 XPX  O15   P    O16   106.12  3.000
 XPX  O14   P    O16   108.03  3.000
 XPX  C47   O13  P     122.48  3.000
 XPX  H47   C47  C52   108.49  3.000
 XPX  H47   C47  C48   107.73  3.000
 XPX  C52   C47  C48   109.59  3.000
 XPX  H47   C47  O13   110.34  3.000
 XPX  C52   C47  O13   109.98  3.000
 XPX  C48   C47  O13   110.65  3.000
 XPX  H48   C48  C49   108.65  3.000
 XPX  H48   C48  O2    111.18  3.000
 XPX  C49   C48  O2    114.47  3.000
 XPX  H48   C48  C47   108.25  3.000
 XPX  C49   C48  C47   108.13  3.000
 XPX  O2    C48  C47   105.94  3.000
 XPX  C7    O2   C48   122.15  3.000
 XPX  H7    C7   C8    109.29  3.000
 XPX  H7    C7   O7    105.37  3.000
 XPX  C8    C7   O7    110.93  3.000
 XPX  H7    C7   O2    111.17  3.000
 XPX  C8    C7   O2    113.26  3.000
 XPX  O7    C7   O2    106.50  3.000
 XPX  C6    O7   C7    116.38  3.000
 XPX  H6    C6   C10   108.12  3.000
 XPX  H6    C6   C11   108.82  3.000
 XPX  C10   C6   C11   111.60  3.000
 XPX  H6    C6   O7    110.24  3.000
 XPX  C10   C6   O7    111.09  3.000
 XPX  C11   C6   O7    106.96  3.000
 XPX  H112  C11  H111  107.13  3.000
 XPX  H112  C11  O12   111.82  3.000
 XPX  H111  C11  O12   106.81  3.000
 XPX  H112  C11  C6    108.54  3.000
 XPX  H111  C11  C6    108.97  3.000
 XPX  O12   C11  C6    113.35  3.000
 XPX  HO12  O12  C11   108.23  3.000
 XPX  H10   C10  C9    109.22  3.000
 XPX  H10   C10  O11   105.67  3.000
 XPX  C9    C10  O11   111.83  3.000
 XPX  H10   C10  C6    108.86  3.000
 XPX  C9    C10  C6    110.10  3.000
 XPX  O11   C10  C6    111.03  3.000
 XPX  HO11  O11  C10   108.67  3.000
 XPX  H9    C9   C8    107.60  3.000
 XPX  H9    C9   O10   106.20  3.000
 XPX  C8    C9   O10   111.20  3.000
 XPX  H9    C9   C10   107.72  3.000
 XPX  C8    C9   C10   111.31  3.000
 XPX  O10   C9   C10   112.49  3.000
 XPX  HO10  O10  C9    107.77  3.000
 XPX  H8    C8   O9    110.34  3.000
 XPX  H8    C8   C9    108.53  3.000
 XPX  O9    C8   C9    107.34  3.000
 XPX  H8    C8   C7    110.42  3.000
 XPX  O9    C8   C7    109.30  3.000
 XPX  C9    C8   C7    110.87  3.000
 XPX  HO9   O9   C8    108.86  3.000
 XPX  H49   C49  C50   107.66  3.000
 XPX  H49   C49  O21   109.56  3.000
 XPX  C50   C49  O21   112.48  3.000
 XPX  H49   C49  C48   106.31  3.000
 XPX  C50   C49  C48   110.70  3.000
 XPX  O21   C49  C48   109.92  3.000
 XPX  HO21  O21  C49   107.92  3.000
 XPX  H50   C50  C51   108.85  3.000
 XPX  H50   C50  O22   110.34  3.000
 XPX  C51   C50  O22   111.81  3.000
 XPX  H50   C50  C49   109.69  3.000
 XPX  C51   C50  C49   109.28  3.000
 XPX  O22   C50  C49   106.85  3.000
 XPX  HO22  O22  C50   108.59  3.000
 XPX  H51   C51  C52   107.82  3.000
 XPX  H51   C51  O23   110.61  3.000
 XPX  C52   C51  O23   111.06  3.000
 XPX  H51   C51  C50   107.66  3.000
 XPX  C52   C51  C50   111.83  3.000
 XPX  O23   C51  C50   107.82  3.000
 XPX  HO23  O23  C51   108.65  3.000
 XPX  H52   C52  O1    110.35  3.000
 XPX  H52   C52  C51   108.99  3.000
 XPX  O1    C52  C51   107.73  3.000
 XPX  H52   C52  C47   108.86  3.000
 XPX  O1    C52  C47   110.42  3.000
 XPX  C51   C52  C47   110.47  3.000
 XPX  C1    O1   C52   117.34  3.000
 XPX  H1    C1   C2    110.56  3.000
 XPX  H1    C1   O     105.84  3.000
 XPX  C2    C1   O     111.38  3.000
 XPX  H1    C1   O1    110.48  3.000
 XPX  C2    C1   O1    108.94  3.000
 XPX  O     C1   O1    109.62  3.000
 XPX  C     O    C1    117.01  3.000
 XPX  H     C    C4    108.05  3.000
 XPX  H     C    C5    108.62  3.000
 XPX  C4    C    C5    112.08  3.000
 XPX  H     C    O     109.76  3.000
 XPX  C4    C    O     112.53  3.000
 XPX  C5    C    O     105.73  3.000
 XPX  H52A  C5   H51A  107.26  3.000
 XPX  H52A  C5   O6    107.02  3.000
 XPX  H51A  C5   O6    111.79  3.000
 XPX  H52A  C5   C     108.87  3.000
 XPX  H51A  C5   C     108.78  3.000
 XPX  O6    C5   C     112.93  3.000
 XPX  HO6   O6   C5    108.08  3.000
 XPX  H4    C4   C3    109.87  3.000
 XPX  H4    C4   O5    105.61  3.000
 XPX  C3    C4   O5    112.84  3.000
 XPX  H4    C4   C     109.28  3.000
 XPX  C3    C4   C     108.72  3.000
 XPX  O5    C4   C     110.45  3.000
 XPX  HO5   O5   C4    108.73  3.000
 XPX  H3    C3   C2    108.19  3.000
 XPX  H3    C3   O4    110.28  3.000
 XPX  C2    C3   O4    110.51  3.000
 XPX  H3    C3   C4    106.94  3.000
 XPX  C2    C3   C4    109.47  3.000
 XPX  O4    C3   C4    111.34  3.000
 XPX  HO4   O4   C3    103.92  3.000
 XPX  H2    C2   O3    110.53  3.000
 XPX  H2    C2   C3    108.98  3.000
 XPX  O3    C2   C3    111.53  3.000
 XPX  H2    C2   C1    108.17  3.000
 XPX  O3    C2   C1    107.99  3.000
 XPX  C3    C2   C1    109.58  3.000
 XPX  HO3   O3   C2    106.97  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
 XPX  Var_01  C43   C44  C45  C46   179.76  30.0  3
 XPX  Var_02  C42   C43  C44  C45   177.90  30.0  3
 XPX  Var_03  C41   C42  C43  C44    64.72  30.0  3
 XPX  Var_04  C40   C41  C42  C43   175.83  30.0  3
 XPX  Var_05  C39   C40  C41  C42   175.71  30.0  3
 XPX  Var_06  C38   C39  C40  C41    65.33  30.0  3
 XPX  Var_07  C37   C38  C39  C40   176.97  30.0  3
 XPX  Var_08  C36   C37  C38  C39  -177.85  30.0  3
 XPX  Var_09  C35   C36  C37  C38   178.96  30.0  3
 XPX  Var_10  C34   C35  C36  C37  -174.88  30.0  3
 XPX  Var_11  C33   C34  C35  C36   -93.24  30.0  3
 XPX  Var_12  C32   C33  C34  C35    62.48  30.0  3
 XPX  Var_13  C31   C32  C33  C34   170.17  30.0  3
 XPX  Var_14  O20   C31  C32  C33   140.00  30.0  3
 XPX  Var_15  C13   C30  O19  C31   162.04  30.0  3
 XPX  Var_16  O18   C14  O17  C13     2.95  30.0  3
 XPX  Var_17  C16   C15  C14  O17  -139.14  30.0  3
 XPX  Var_18  C17   C16  C15  C14    72.59  30.0  3
 XPX  Var_19  C18   C17  C16  C15  -175.36  30.0  3
 XPX  Var_20  C19   C18  C17  C16  -175.47  30.0  3
 XPX  Var_21  C20   C19  C18  C17  -177.07  30.0  3
 XPX  Var_22  C21   C20  C19  C18    73.06  30.0  3
 XPX  Var_23  C22   C21  C20  C19  -178.47  30.0  3
 XPX  Var_24  C23   C22  C21  C20  -178.29  30.0  3
 XPX  Var_25  C24   C23  C22  C21  -175.82  30.0  3
 XPX  Var_26  C25   C24  C23  C22   -63.68  30.0  3
 XPX  Var_27  C26   C25  C24  C23  -171.20  30.0  3
 XPX  Var_28  C27   C26  C25  C24   -63.42  30.0  3
 XPX  Var_29  C28   C27  C26  C25  -173.69  30.0  3
 XPX  Var_30  C29   C28  C27  C26   179.78  30.0  3
 XPX  Var_31  O14   P    O16  C12   -35.77  30.0  3
 XPX  Var_32  H461  C46  C45  C44  -179.21  30.0  3
 XPX  Var_33  H291  C29  C28  C27    59.82  30.0  3
 XPX  Var_34  H121  C12  O16  P     -52.53  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
 XPX  chir_01  C13  C30  O17  C12  negativ
 XPX  chir_03  C47  O13  C48  C52  positiv
 XPX  chir_04  C48  O2   C49  C47  positiv
 XPX  chir_05  C7   O2   O7   C8   negativ
 XPX  chir_06  C6   O7   C11  C10  positiv
 XPX  chir_07  C10  O11  C6   C9   positiv
 XPX  chir_08  C9   O10  C8   C10  positiv
 XPX  chir_09  C8   O9   C9   C7   negativ
 XPX  chir_10  C49  O21  C48  C50  negativ
 XPX  chir_11  C50  O22  C49  C51  positiv
 XPX  chir_12  C51  O23  C50  C52  negativ
 XPX  chir_13  C52  O1   C47  C51  negativ
 XPX  chir_14  C1   O1   O    C2   negativ
 XPX  chir_15  C    O    C5   C4   positiv
 XPX  chir_16  C4   O5   C    C3   positiv
 XPX  chir_17  C3   O4   C2   C4   positiv
 XPX  chir_18  C2   O3   C3   C1   negativ

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
 XPX  plan-1  C32  0.020
 XPX  plan-1  C31  0.020
 XPX  plan-1  O20  0.020
 XPX  plan-1  O19  0.020
 XPX  plan-2  O17  0.020
 XPX  plan-2  C14  0.020
 XPX  plan-2  O18  0.020
 XPX  plan-2  C15  0.020

