# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:58:00 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: (2S)-propane-1,2-diyl dihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](C)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
 PXS  PXS  '(2S)-propane-1,2-diyl dihexadecanoate'  ligand  107  39  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PXS
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
 PXS  C01   C  CH3   0  -0.663   19.1713   5.4884  -0.5377
 PXS  C02   C  CH2   0  -0.419   18.1954   4.6398   0.2651
 PXS  C03   C  CH2   0  -0.407   16.9071   4.3441  -0.4938
 PXS  C04   C  CH2   0  -0.412   15.9228   3.4921   0.2967
 PXS  C05   C  CH2   0  -0.412   14.6362   3.1929  -0.4632
 PXS  C06   C  CH2   0  -0.412   13.6549   2.3415   0.3320
 PXS  C07   C  CH2   0  -0.412   12.3657   2.0366  -0.4210
 PXS  C08   C  CH2   0  -0.412   11.3941   1.1819   0.3823
 PXS  C09   C  CH2   0  -0.413   10.0999   0.8684  -0.3586
 PXS  C10   C  CH2   0  -0.412    9.1432   0.0082   0.4565
 PXS  C11   C  CH2   0  -0.413    7.8420  -0.3161  -0.2673
 PXS  C12   C  CH2   0  -0.412    6.9116  -1.1951   0.5579
 PXS  C13   C  CH2   0  -0.416    5.6012  -1.5302  -0.1434
 PXS  C14   C  CH2   0  -0.417    4.7246  -2.4603   0.6853
 PXS  C15   C  CH2   0  -0.584    3.4130  -2.7938  -0.0075
 PXS  C16   C  C     0   0.612    2.5839  -3.8025   0.7398
 PXS  O17   O  O2    0  -0.460    1.4304  -4.0455   0.1240
 PXS  C18   C  CH2   0  -0.192    0.5840  -5.0497   0.6818
 PXS  C19   C  CH1   0  -0.027   -0.6100  -5.2514  -0.2214
 PXS  C20   C  CH3   0  -0.681   -0.2465  -5.5726  -1.6591
 PXS  O21   O  O2    0  -0.470   -1.4016  -4.0528  -0.1477
 PXS  C22   C  C     0   0.611   -2.7193  -4.1447  -0.3109
 PXS  C23   C  CH2   0  -0.585   -3.3924  -2.8106  -0.1312
 PXS  C24   C  CH2   0  -0.417   -4.8948  -2.8567  -0.3563
 PXS  C25   C  CH2   0  -0.416   -5.5610  -1.5106  -0.1017
 PXS  C26   C  CH2   0  -0.412   -7.0669  -1.5562  -0.3266
 PXS  C27   C  CH2   0  -0.412   -7.7681  -0.2370  -0.0301
 PXS  C28   C  CH2   0  -0.412   -9.2718  -0.2971  -0.2679
 PXS  C29   C  CH2   0  -0.412   -9.9922   1.0052   0.0562
 PXS  C30   C  CH2   0  -0.412  -11.4927   0.9372  -0.1997
 PXS  C31   C  CH2   0  -0.412  -12.2254   2.2301   0.1344
 PXS  C32   C  CH2   0  -0.412  -13.7254   2.1518  -0.1213
 PXS  C33   C  CH2   0  -0.412  -14.4653   3.4401   0.2145
 PXS  C34   C  CH2   0  -0.411  -15.9630   3.3604  -0.0540
 PXS  C35   C  CH2   0  -0.406  -16.7067   4.6455   0.2852
 PXS  C36   C  CH2   0  -0.418  -18.2033   4.5680   0.0082
 PXS  C37   C  CH3   0  -0.662  -18.9367   5.8564   0.3535
 PXS  O38   O  O     0  -0.451   -3.2889  -5.1780  -0.5582
 PXS  O39   O  O     0  -0.452    2.9082  -4.3484   1.7646
 PXS  H01   H  HCH3  0   0.216   19.4479   4.9923  -1.4699
 PXS  H01A  H  HCH3  0   0.216   18.7310   6.4527  -0.7985
 PXS  H01B  H  HCH3  0   0.226   20.0892   5.6830   0.0179
 PXS  H02   H  HCH2  0   0.210   18.6731   3.6962   0.5469
 PXS  H02A  H  HCH2  0   0.210   17.9529   5.1472   1.2040
 PXS  H03   H  HCH2  0   0.206   16.4274   5.2885  -0.7750
 PXS  H03A  H  HCH2  0   0.205   17.1506   3.8385  -1.4351
 PXS  H04   H  HCH2  0   0.206   16.4043   2.5491   0.5791
 PXS  H04A  H  HCH2  0   0.206   15.6784   3.9984   1.2372
 PXS  H05   H  HCH2  0   0.206   14.1542   4.1351  -0.7473
 PXS  H05A  H  HCH2  0   0.206   14.8801   2.6841  -1.4025
 PXS  H06   H  HCH2  0   0.206   14.1393   1.4003   0.6159
 PXS  H06A  H  HCH2  0   0.206   13.4129   2.8500   1.2719
 PXS  H07   H  HCH2  0   0.206   11.8780   2.9765  -0.7030
 PXS  H07A  H  HCH2  0   0.206   12.6061   1.5278  -1.3612
 PXS  H08   H  HCH2  0   0.206   11.8852   0.2436   0.6641
 PXS  H08A  H  HCH2  0   0.206   11.1570   1.6907   1.3234
 PXS  H09   H  HCH2  0   0.206    9.6034   1.8048  -0.6371
 PXS  H09A  H  HCH2  0   0.206   10.3345   0.3597  -1.3003
 PXS  H10   H  HCH2  0   0.206    9.6442  -0.9265   0.7332
 PXS  H10A  H  HCH2  0   0.207    8.9139   0.5159   1.4001
 PXS  H11   H  HCH2  0   0.207    7.3293   0.6155  -0.5314
 PXS  H11A  H  HCH2  0   0.207    8.0681  -0.8160  -1.2157
 PXS  H12   H  HCH2  0   0.208    7.4295  -2.1258   0.8158
 PXS  H12A  H  HCH2  0   0.209    6.6939  -0.6994   1.5104
 PXS  H13   H  HCH2  0   0.213    5.0586  -0.6053  -0.3667
 PXS  H13A  H  HCH2  0   0.212    5.8150  -1.9983  -1.1106
 PXS  H14   H  HCH2  0   0.224    5.2771  -3.3808   0.8902
 PXS  H14A  H  HCH2  0   0.225    4.5216  -2.0004   1.6564
 PXS  H15   H  HCH2  0   0.274    2.8134  -1.8914  -0.1603
 PXS  H15A  H  HCH2  0   0.273    3.6002  -3.1931  -1.0100
 PXS  H18   H  HCH2  0   0.248    1.1196  -5.9988   0.7585
 PXS  H18A  H  HCH2  0   0.257    0.2576  -4.7645   1.6848
 PXS  H19   H  HCH1  0   0.260   -1.1726  -6.0842   0.2083
 PXS  H20   H  HCH3  0   0.241    0.4301  -6.4276  -1.6863
 PXS  H20A  H  HCH3  0   0.248   -1.1320  -5.8377  -2.2346
 PXS  H20B  H  HCH3  0   0.241    0.2453  -4.7345  -2.1508
 PXS  H23   H  HCH2  0   0.273   -3.1684  -2.4547   0.8799
 PXS  H23A  H  HCH2  0   0.273   -2.9207  -2.0883  -0.8046
 PXS  H24   H  HCH2  0   0.224   -5.1040  -3.1795  -1.3801
 PXS  H24A  H  HCH2  0   0.224   -5.3436  -3.6068   0.3001
 PXS  H25   H  HCH2  0   0.212   -5.3572  -1.1899   0.9259
 PXS  H25A  H  HCH2  0   0.212   -5.1172  -0.7477  -0.7506
 PXS  H26   H  HCH2  0   0.209   -7.2668  -1.8510  -1.3628
 PXS  H26A  H  HCH2  0   0.208   -7.5017  -2.3439   0.2988
 PXS  H27   H  HCH2  0   0.207   -7.5770   0.0516   1.0096
 PXS  H27A  H  HCH2  0   0.207   -7.3329   0.5564  -0.6480
 PXS  H28   H  HCH2  0   0.206   -9.4601  -0.5672  -1.3131
 PXS  H28A  H  HCH2  0   0.206   -9.7013  -1.1067   0.3330
 PXS  H29   H  HCH2  0   0.206   -9.8156   1.2682   1.1051
 PXS  H29A  H  HCH2  0   0.206   -9.5585   1.8192  -0.5355
 PXS  H30   H  HCH2  0   0.206  -11.6672   0.6815  -1.2509
 PXS  H30A  H  HCH2  0   0.206  -11.9233   0.1157   0.3842
 PXS  H31   H  HCH2  0   0.206  -12.0502   2.4879   1.1849
 PXS  H31A  H  HCH2  0   0.206  -11.7992   3.0518  -0.4522
 PXS  H32   H  HCH2  0   0.206  -13.8987   1.8960  -1.1727
 PXS  H32A  H  HCH2  0   0.206  -14.1503   1.3271   0.4621
 PXS  H33   H  HCH2  0   0.206  -14.2995   3.6917   1.2680
 PXS  H33A  H  HCH2  0   0.206  -14.0363   4.2667  -0.3631
 PXS  H34   H  HCH2  0   0.206  -16.1276   3.1122  -1.1085
 PXS  H34A  H  HCH2  0   0.206  -16.3913   2.5310   0.5203
 PXS  H35   H  HCH2  0   0.205  -16.5478   4.8910   1.3414
 PXS  H35A  H  HCH2  0   0.205  -16.2755   5.4767  -0.2843
 PXS  H36   H  HCH2  0   0.210  -18.3617   4.3257  -1.0472
 PXS  H36A  H  HCH2  0   0.210  -18.6328   3.7367   0.5762
 PXS  H37   H  HCH3  0   0.215  -18.8313   6.0979   1.4131
 PXS  H37A  H  HCH3  0   0.215  -18.5399   6.6996  -0.2154
 PXS  H37B  H  HCH3  0   0.225  -20.0030   5.7838   0.1363

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
 PXS  C01  C02   single  1.522  0.020  1.522
 PXS  C02  C03   single  1.524  0.020  1.524
 PXS  C03  C04   single  1.523  0.020  1.523
 PXS  C04  C05   single  1.524  0.020  1.524
 PXS  C05  C06   single  1.523  0.020  1.523
 PXS  C06  C07   single  1.524  0.020  1.524
 PXS  C07  C08   single  1.523  0.020  1.523
 PXS  C08  C09   single  1.524  0.020  1.524
 PXS  C09  C10   single  1.523  0.020  1.523
 PXS  C10  C11   single  1.524  0.020  1.524
 PXS  C11  C12   single  1.523  0.020  1.523
 PXS  C12  C13   single  1.524  0.020  1.524
 PXS  C13  C14   single  1.523  0.020  1.523
 PXS  C14  C15   single  1.520  0.020  1.520
 PXS  C15  C16   single  1.504  0.020  1.504
 PXS  C16  O17   single  1.330  0.020  1.330
 PXS  C16  O39   double  1.206  0.020  1.206
 PXS  O17  C18   single  1.427  0.020  1.427
 PXS  C18  C19   single  1.511  0.020  1.511
 PXS  C19  C20   single  1.517  0.020  1.517
 PXS  C19  O21   single  1.438  0.020  1.438
 PXS  O21  C22   single  1.331  0.020  1.331
 PXS  C22  C23   single  1.505  0.020  1.505
 PXS  C22  O38   double  1.205  0.020  1.205
 PXS  C23  C24   single  1.520  0.020  1.520
 PXS  C24  C25   single  1.523  0.020  1.523
 PXS  C25  C26   single  1.523  0.020  1.523
 PXS  C26  C27   single  1.523  0.020  1.523
 PXS  C27  C28   single  1.524  0.020  1.524
 PXS  C28  C29   single  1.523  0.020  1.523
 PXS  C29  C30   single  1.524  0.020  1.524
 PXS  C30  C31   single  1.523  0.020  1.523
 PXS  C31  C32   single  1.524  0.020  1.524
 PXS  C32  C33   single  1.523  0.020  1.523
 PXS  C33  C34   single  1.524  0.020  1.524
 PXS  C34  C35   single  1.523  0.020  1.523
 PXS  C35  C36   single  1.524  0.020  1.524
 PXS  C36  C37   single  1.522  0.020  1.522
 PXS  C01  H01   single  0.970  0.020  1.090
 PXS  C01  H01A  single  0.970  0.020  1.090
 PXS  C01  H01B  single  0.970  0.020  1.090
 PXS  C02  H02   single  0.970  0.020  1.090
 PXS  C02  H02A  single  0.970  0.020  1.090
 PXS  C03  H03   single  0.970  0.020  1.090
 PXS  C03  H03A  single  0.970  0.020  1.090
 PXS  C04  H04   single  0.970  0.020  1.090
 PXS  C04  H04A  single  0.970  0.020  1.090
 PXS  C05  H05   single  0.970  0.020  1.090
 PXS  C05  H05A  single  0.970  0.020  1.090
 PXS  C06  H06   single  0.970  0.020  1.090
 PXS  C06  H06A  single  0.970  0.020  1.090
 PXS  C07  H07   single  0.970  0.020  1.090
 PXS  C07  H07A  single  0.970  0.020  1.090
 PXS  C08  H08   single  0.970  0.020  1.090
 PXS  C08  H08A  single  0.970  0.020  1.090
 PXS  C09  H09   single  0.970  0.020  1.090
 PXS  C09  H09A  single  0.970  0.020  1.090
 PXS  C10  H10   single  0.970  0.020  1.090
 PXS  C10  H10A  single  0.970  0.020  1.090
 PXS  C11  H11   single  0.970  0.020  1.090
 PXS  C11  H11A  single  0.970  0.020  1.090
 PXS  C12  H12   single  0.970  0.020  1.090
 PXS  C12  H12A  single  0.970  0.020  1.090
 PXS  C13  H13   single  0.970  0.020  1.090
 PXS  C13  H13A  single  0.970  0.020  1.090
 PXS  C14  H14   single  0.970  0.020  1.090
 PXS  C14  H14A  single  0.970  0.020  1.090
 PXS  C15  H15   single  0.970  0.020  1.090
 PXS  C15  H15A  single  0.970  0.020  1.090
 PXS  C18  H18   single  0.970  0.020  1.090
 PXS  C18  H18A  single  0.970  0.020  1.090
 PXS  C19  H19   single  0.970  0.020  1.090
 PXS  C20  H20   single  0.970  0.020  1.090
 PXS  C20  H20A  single  0.970  0.020  1.090
 PXS  C20  H20B  single  0.970  0.020  1.090
 PXS  C23  H23   single  0.970  0.020  1.090
 PXS  C23  H23A  single  0.970  0.020  1.090
 PXS  C24  H24   single  0.970  0.020  1.090
 PXS  C24  H24A  single  0.970  0.020  1.090
 PXS  C25  H25   single  0.970  0.020  1.090
 PXS  C25  H25A  single  0.970  0.020  1.090
 PXS  C26  H26   single  0.970  0.020  1.090
 PXS  C26  H26A  single  0.970  0.020  1.090
 PXS  C27  H27   single  0.970  0.020  1.090
 PXS  C27  H27A  single  0.970  0.020  1.090
 PXS  C28  H28   single  0.970  0.020  1.090
 PXS  C28  H28A  single  0.970  0.020  1.090
 PXS  C29  H29   single  0.970  0.020  1.090
 PXS  C29  H29A  single  0.970  0.020  1.090
 PXS  C30  H30   single  0.970  0.020  1.090
 PXS  C30  H30A  single  0.970  0.020  1.090
 PXS  C31  H31   single  0.970  0.020  1.090
 PXS  C31  H31A  single  0.970  0.020  1.090
 PXS  C32  H32   single  0.970  0.020  1.090
 PXS  C32  H32A  single  0.970  0.020  1.090
 PXS  C33  H33   single  0.970  0.020  1.090
 PXS  C33  H33A  single  0.970  0.020  1.090
 PXS  C34  H34   single  0.970  0.020  1.090
 PXS  C34  H34A  single  0.970  0.020  1.090
 PXS  C35  H35   single  0.970  0.020  1.090
 PXS  C35  H35A  single  0.970  0.020  1.090
 PXS  C36  H36   single  0.970  0.020  1.090
 PXS  C36  H36A  single  0.970  0.020  1.090
 PXS  C37  H37   single  0.970  0.020  1.090
 PXS  C37  H37A  single  0.970  0.020  1.090
 PXS  C37  H37B  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
 PXS  H01B  C01  H01A  107.67  3.000
 PXS  H01B  C01  H01   107.63  3.000
 PXS  H01A  C01  H01   107.44  3.000
 PXS  H01B  C01  C02   111.74  3.000
 PXS  H01A  C01  C02   111.09  3.000
 PXS  H01   C01  C02   111.06  3.000
 PXS  H02A  C02  H02   105.99  3.000
 PXS  H02A  C02  C03   109.26  3.000
 PXS  H02   C02  C03   109.26  3.000
 PXS  H02A  C02  C01   109.63  3.000
 PXS  H02   C02  C01   109.67  3.000
 PXS  C03   C02  C01   112.80  3.000
 PXS  H03A  C03  H03   105.92  3.000
 PXS  H03A  C03  C04   109.35  3.000
 PXS  H03   C03  C04   109.41  3.000
 PXS  H03A  C03  C02   109.23  3.000
 PXS  H03   C03  C02   109.30  3.000
 PXS  C04   C03  C02   113.35  3.000
 PXS  H04A  C04  H04   105.93  3.000
 PXS  H04A  C04  C05   109.30  3.000
 PXS  H04   C04  C05   109.30  3.000
 PXS  H04A  C04  C03   109.34  3.000
 PXS  H04   C04  C03   109.34  3.000
 PXS  C05   C04  C03   113.37  3.000
 PXS  H05A  C05  H05   105.95  3.000
 PXS  H05A  C05  C06   109.35  3.000
 PXS  H05   C05  C06   109.43  3.000
 PXS  H05A  C05  C04   109.31  3.000
 PXS  H05   C05  C04   109.38  3.000
 PXS  C06   C05  C04   113.16  3.000
 PXS  H06A  C06  H06   105.90  3.000
 PXS  H06A  C06  C07   109.26  3.000
 PXS  H06   C06  C07   109.27  3.000
 PXS  H06A  C06  C05   109.31  3.000
 PXS  H06   C06  C05   109.30  3.000
 PXS  C07   C06  C05   113.51  3.000
 PXS  H07A  C07  H07   105.97  3.000
 PXS  H07A  C07  C08   109.39  3.000
 PXS  H07   C07  C08   109.46  3.000
 PXS  H07A  C07  C06   109.35  3.000
 PXS  H07   C07  C06   109.40  3.000
 PXS  C08   C07  C06   113.04  3.000
 PXS  H08A  C08  H08   105.88  3.000
 PXS  H08A  C08  C09   109.23  3.000
 PXS  H08   C08  C09   109.24  3.000
 PXS  H08A  C08  C07   109.29  3.000
 PXS  H08   C08  C07   109.28  3.000
 PXS  C09   C08  C07   113.63  3.000
 PXS  H09A  C09  H09   105.98  3.000
 PXS  H09A  C09  C10   109.40  3.000
 PXS  H09   C09  C10   109.51  3.000
 PXS  H09A  C09  C08   109.36  3.000
 PXS  H09   C09  C08   109.43  3.000
 PXS  C10   C09  C08   112.92  3.000
 PXS  H10A  C10  H10   105.87  3.000
 PXS  H10A  C10  C11   109.20  3.000
 PXS  H10   C10  C11   109.20  3.000
 PXS  H10A  C10  C09   109.30  3.000
 PXS  H10   C10  C09   109.25  3.000
 PXS  C11   C10  C09   113.73  3.000
 PXS  H11A  C11  H11   106.01  3.000
 PXS  H11A  C11  C12   109.38  3.000
 PXS  H11   C11  C12   109.61  3.000
 PXS  H11A  C11  C10   109.39  3.000
 PXS  H11   C11  C10   109.46  3.000
 PXS  C12   C11  C10   112.78  3.000
 PXS  H12A  C12  H12   105.88  3.000
 PXS  H12A  C12  C13   109.19  3.000
 PXS  H12   C12  C13   109.15  3.000
 PXS  H12A  C12  C11   109.35  3.000
 PXS  H12   C12  C11   109.21  3.000
 PXS  C13   C12  C11   113.76  3.000
 PXS  H13A  C13  H13   106.11  3.000
 PXS  H13A  C13  C14   109.37  3.000
 PXS  H13   C13  C14   109.97  3.000
 PXS  H13A  C13  C12   109.42  3.000
 PXS  H13   C13  C12   109.52  3.000
 PXS  C14   C13  C12   112.26  3.000
 PXS  H14A  C14  H14   106.35  3.000
 PXS  H14A  C14  C15   109.68  3.000
 PXS  H14   C14  C15   109.68  3.000
 PXS  H14A  C14  C13   109.46  3.000
 PXS  H14   C14  C13   108.99  3.000
 PXS  C15   C14  C13   112.49  3.000
 PXS  H15A  C15  H15   105.45  3.000
 PXS  H15A  C15  C16   107.73  3.000
 PXS  H15   C15  C16   108.69  3.000
 PXS  H15A  C15  C14   110.46  3.000
 PXS  H15   C15  C14   110.82  3.000
 PXS  C16   C15  C14   113.34  3.000
 PXS  O39   C16  O17   122.97  3.000
 PXS  O39   C16  C15   125.28  3.000
 PXS  O17   C16  C15   111.74  3.000
 PXS  C18   O17  C16   117.52  3.000
 PXS  H18A  C18  H18   107.98  3.000
 PXS  H18A  C18  C19   110.34  3.000
 PXS  H18   C18  C19   108.27  3.000
 PXS  H18A  C18  O17   110.63  3.000
 PXS  H18   C18  O17   110.37  3.000
 PXS  C19   C18  O17   109.21  3.000
 PXS  H19   C19  O21   109.36  3.000
 PXS  H19   C19  C20   109.54  3.000
 PXS  O21   C19  C20   110.91  3.000
 PXS  H19   C19  C18   105.87  3.000
 PXS  O21   C19  C18   107.05  3.000
 PXS  C20   C19  C18   113.92  3.000
 PXS  H20B  C20  H20A  108.42  3.000
 PXS  H20B  C20  H20   108.17  3.000
 PXS  H20A  C20  H20   107.49  3.000
 PXS  H20B  C20  C19   111.90  3.000
 PXS  H20A  C20  C19   110.95  3.000
 PXS  H20   C20  C19   109.77  3.000
 PXS  C22   O21  C19   118.75  3.000
 PXS  O38   C22  C23   124.96  3.000
 PXS  O38   C22  O21   123.51  3.000
 PXS  C23   C22  O21   111.52  3.000
 PXS  H23A  C23  H23   105.40  3.000
 PXS  H23A  C23  C24   110.78  3.000
 PXS  H23   C23  C24   110.42  3.000
 PXS  H23A  C23  C22   108.59  3.000
 PXS  H23   C23  C22   107.87  3.000
 PXS  C24   C23  C22   113.42  3.000
 PXS  H24A  C24  H24   106.33  3.000
 PXS  H24A  C24  C25   109.05  3.000
 PXS  H24   C24  C25   109.49  3.000
 PXS  H24A  C24  C23   109.73  3.000
 PXS  H24   C24  C23   109.68  3.000
 PXS  C25   C24  C23   112.38  3.000
 PXS  H25A  C25  H25   106.04  3.000
 PXS  H25A  C25  C26   109.51  3.000
 PXS  H25   C25  C26   109.33  3.000
 PXS  H25A  C25  C24   109.83  3.000
 PXS  H25   C25  C24   109.52  3.000
 PXS  C26   C25  C24   112.41  3.000
 PXS  H26A  C26  H26   105.90  3.000
 PXS  H26A  C26  C27   109.20  3.000
 PXS  H26   C26  C27   109.46  3.000
 PXS  H26A  C26  C25   109.24  3.000
 PXS  H26   C26  C25   109.15  3.000
 PXS  C27   C26  C25   113.61  3.000
 PXS  H27A  C27  H27   105.97  3.000
 PXS  H27A  C27  C28   109.42  3.000
 PXS  H27   C27  C28   109.30  3.000
 PXS  H27A  C27  C26   109.54  3.000
 PXS  H27   C27  C26   109.42  3.000
 PXS  C28   C27  C26   112.94  3.000
 PXS  H28A  C28  H28   105.88  3.000
 PXS  H28A  C28  C29   109.24  3.000
 PXS  H28   C28  C29   109.41  3.000
 PXS  H28A  C28  C27   109.29  3.000
 PXS  H28   C28  C27   109.16  3.000
 PXS  C29   C28  C27   113.57  3.000
 PXS  H29A  C29  H29   105.95  3.000
 PXS  H29A  C29  C30   109.40  3.000
 PXS  H29   C29  C30   109.29  3.000
 PXS  H29A  C29  C28   109.45  3.000
 PXS  H29   C29  C28   109.43  3.000
 PXS  C30   C29  C28   113.07  3.000
 PXS  H30A  C30  H30   105.88  3.000
 PXS  H30A  C30  C31   109.29  3.000
 PXS  H30   C30  C31   109.38  3.000
 PXS  H30A  C30  C29   109.32  3.000
 PXS  H30   C30  C29   109.17  3.000
 PXS  C31   C30  C29   113.52  3.000
 PXS  H31A  C31  H31   105.93  3.000
 PXS  H31A  C31  C32   109.37  3.000
 PXS  H31   C31  C32   109.29  3.000
 PXS  H31A  C31  C30   109.39  3.000
 PXS  H31   C31  C30   109.46  3.000
 PXS  C32   C31  C30   113.15  3.000
 PXS  H32A  C32  H32   105.90  3.000
 PXS  H32A  C32  C33   109.32  3.000
 PXS  H32   C32  C33   109.39  3.000
 PXS  H32A  C32  C31   109.33  3.000
 PXS  H32   C32  C31   109.19  3.000
 PXS  C33   C32  C31   113.44  3.000
 PXS  H33A  C33  H33   105.92  3.000
 PXS  H33A  C33  C34   109.36  3.000
 PXS  H33   C33  C34   109.28  3.000
 PXS  H33A  C33  C32   109.37  3.000
 PXS  H33   C33  C32   109.43  3.000
 PXS  C34   C33  C32   113.23  3.000
 PXS  H34A  C34  H34   105.91  3.000
 PXS  H34A  C34  C35   109.33  3.000
 PXS  H34   C34  C35   109.40  3.000
 PXS  H34A  C34  C33   109.35  3.000
 PXS  H34   C34  C33   109.21  3.000
 PXS  C35   C34  C33   113.37  3.000
 PXS  H35A  C35  H35   105.89  3.000
 PXS  H35A  C35  C36   109.30  3.000
 PXS  H35   C35  C36   109.21  3.000
 PXS  H35A  C35  C34   109.39  3.000
 PXS  H35   C35  C34   109.44  3.000
 PXS  C36   C35  C34   113.33  3.000
 PXS  H36A  C36  H36   105.99  3.000
 PXS  H36A  C36  C37   109.64  3.000
 PXS  H36   C36  C37   109.66  3.000
 PXS  H36A  C36  C35   109.25  3.000
 PXS  H36   C36  C35   109.19  3.000
 PXS  C37   C36  C35   112.88  3.000
 PXS  H37B  C37  H37A  107.64  3.000
 PXS  H37B  C37  H37   107.60  3.000
 PXS  H37A  C37  H37   107.45  3.000
 PXS  H37B  C37  C36   111.69  3.000
 PXS  H37A  C37  C36   111.12  3.000
 PXS  H37   C37  C36   111.15  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
 PXS  Var_01  C04  C03  C02  C01   179.84  30.0  3
 PXS  Var_02  C05  C04  C03  C02  -179.84  30.0  3
 PXS  Var_03  C06  C05  C04  C03  -179.96  30.0  3
 PXS  Var_04  C07  C06  C05  C04  -179.96  30.0  3
 PXS  Var_05  C08  C07  C06  C05   179.85  30.0  3
 PXS  Var_06  C09  C08  C07  C06  -179.98  30.0  3
 PXS  Var_07  C10  C09  C08  C07   179.74  30.0  3
 PXS  Var_08  C11  C10  C09  C08   179.98  30.0  3
 PXS  Var_09  C12  C11  C10  C09   179.08  30.0  3
 PXS  Var_10  C13  C12  C11  C10   179.84  30.0  3
 PXS  Var_11  C14  C13  C12  C11   177.44  30.0  3
 PXS  Var_12  C15  C14  C13  C12   179.78  30.0  3
 PXS  Var_13  C16  C15  C14  C13   175.10  30.0  3
 PXS  Var_14  O17  C16  C15  C14   178.42  30.0  3
 PXS  Var_15  C19  C18  O17  C16  -175.34  30.0  3
 PXS  Var_16  C23  C22  O21  C19   177.02  30.0  3
 PXS  Var_17  C24  C23  C22  O21   177.98  30.0  3
 PXS  Var_18  C25  C24  C23  C22   177.18  30.0  3
 PXS  Var_19  C26  C25  C24  C23  -179.98  30.0  3
 PXS  Var_20  C27  C26  C25  C24   177.88  30.0  3
 PXS  Var_21  C28  C27  C26  C25   179.66  30.0  3
 PXS  Var_22  C29  C28  C27  C26   178.62  30.0  3
 PXS  Var_23  C30  C29  C28  C27   179.39  30.0  3
 PXS  Var_24  C31  C30  C29  C28   179.42  30.0  3
 PXS  Var_25  C32  C31  C30  C29  -179.86  30.0  3
 PXS  Var_26  C33  C32  C31  C30   179.83  30.0  3
 PXS  Var_27  C34  C33  C32  C31   179.52  30.0  3
 PXS  Var_28  C35  C34  C33  C32   179.80  30.0  3
 PXS  Var_29  C36  C35  C34  C33   179.64  30.0  3
 PXS  Var_30  C37  C36  C35  C34   179.88  30.0  3
 PXS  Var_31  H01  C01  C02  C03   -59.36  30.0  3
 PXS  Var_32  H37  C37  C36  C35   -60.53  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
 PXS  chir_01  C19  C18  C20  O21  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
 PXS  plan-1  C15  0.020
 PXS  plan-1  C16  0.020
 PXS  plan-1  O17  0.020
 PXS  plan-1  O39  0.020
 PXS  plan-2  O21  0.020
 PXS  plan-2  C22  0.020
 PXS  plan-2  C23  0.020
 PXS  plan-2  O38  0.020

