# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:21:18 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: (4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
#
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
 PX4  PX4  '(4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide'  ligand  118  46  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PX4
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
 PX4  O1   O  OP    -1  -0.775    1.7898  -6.0465   0.4650
 PX4  O2   O  O      0  -0.787   -0.5293  -6.7443  -0.4550
 PX4  P1   P  P      0   1.359    0.4647  -5.6722  -0.1337
 PX4  O3   O  O2     0  -0.609    0.7224  -4.7175  -1.4528
 PX4  C1   C  CH2    0  -0.188    1.3119  -5.3306  -2.5762
 PX4  C2   C  CH2    0  -0.344    2.4066  -4.4857  -3.1858
 PX4  N1   N  NT     1  -0.379    3.6898  -4.3424  -2.4066
 PX4  C3   C  CH3    0  -0.568    4.2312  -5.6732  -2.0121
 PX4  C4   C  CH3    0  -0.549    4.6708  -3.6635  -3.3002
 PX4  C5   C  CH3    0  -0.563    3.5099  -3.5041  -1.1858
 PX4  O4   O  O2     0  -0.599   -0.2404  -4.4745   0.7251
 PX4  C6   C  CH2    0  -0.171   -0.9402  -4.8495   1.8908
 PX4  C7   C  CH1    0  -0.059   -1.1891  -3.6453   2.7799
 PX4  C8   C  CH2    0  -0.193    0.0324  -3.0652   3.4549
 PX4  O5   O  O2     0  -0.444    0.9225  -2.5298   2.4815
 PX4  C9   C  C      0   0.618    2.0510  -1.9848   2.9178
 PX4  O6   O  O      0  -0.456    2.3443  -1.9118   4.0855
 PX4  C10  C  CH2    0  -0.598    2.9064  -1.5035   1.7785
 PX4  C11  C  CH2    0  -0.412    4.0344  -0.5787   2.2036
 PX4  C12  C  CH2    0  -0.420    4.8433  -0.0805   1.0120
 PX4  C13  C  CH2    0  -0.412    5.9645   0.8637   1.4242
 PX4  C14  C  CH2    0  -0.413    6.7389   1.4469   0.2491
 PX4  C15  C  CH2    0  -0.412    7.8284   2.4171   0.6884
 PX4  C16  C  CH2    0  -0.413    8.5815   3.0614  -0.4680
 PX4  C17  C  CH2    0  -0.411    9.6418   4.0523  -0.0031
 PX4  C18  C  CH2    0  -0.412   10.3851   4.7334  -1.1443
 PX4  C19  C  CH2    0  -0.411   11.4271   5.7352  -0.6615
 PX4  C20  C  CH2    0  -0.407   12.1666   6.4363  -1.7928
 PX4  C21  C  CH2    0  -0.419   13.2001   7.4427  -1.3008
 PX4  C22  C  CH3    0  -0.662   13.9320   8.1464  -2.4348
 PX4  O7   O  O2     0  -0.467   -1.8215  -2.5827   2.0607
 PX4  C23  C  C      0   0.613   -3.1443  -2.6056   1.9051
 PX4  O8   O  O      0  -0.448   -3.8479  -3.4884   2.3267
 PX4  C24  C  CH2    0  -0.585   -3.6296  -1.4023   1.1439
 PX4  C25  C  CH2    0  -0.417   -5.1429  -1.2543   1.1578
 PX4  C26  C  CH2    0  -0.416   -5.6103   0.0113   0.4502
 PX4  C27  C  CH2    0  -0.412   -7.1261   0.1627   0.4783
 PX4  C28  C  CH2    0  -0.412   -7.6242   1.4602  -0.1453
 PX4  C29  C  CH2    0  -0.411   -9.1419   1.5899  -0.1091
 PX4  C30  C  CH2    0  -0.412   -9.6557   2.9076  -0.6754
 PX4  C31  C  CH2    0  -0.411  -11.1743   3.0227  -0.6353
 PX4  C32  C  CH2    0  -0.411  -11.6973   4.3493  -1.1718
 PX4  C33  C  CH2    0  -0.411  -13.2162   4.4579  -1.1256
 PX4  C34  C  CH2    0  -0.406  -13.7436   5.7886  -1.6474
 PX4  C35  C  CH2    0  -0.418  -15.2622   5.8998  -1.5902
 PX4  C36  C  CH3    0  -0.662  -15.7783   7.2340  -2.1110
 PX4  H1   H  HCH2   0   0.237    1.6844  -6.3381  -2.3682
 PX4  H2   H  HCH2   0   0.264    0.5662  -5.4441  -3.3688
 PX4  H3   H  HCH2   0   0.304    2.6805  -4.9431  -4.1368
 PX4  H4   H  HCH2   0   0.305    2.0515  -3.4758  -3.3918
 PX4  H5   H  HCH3   0   0.292    4.2897  -6.3108  -2.8906
 PX4  H6   H  HCH3   0   0.296    5.2263  -5.5327  -1.5977
 PX4  H7   H  HCH3   0   0.297    3.5867  -6.1186  -1.2593
 PX4  H8   H  HCH3   0   0.294    5.6065  -3.5313  -2.7641
 PX4  H9   H  HCH3   0   0.295    4.8388  -4.2737  -4.1833
 PX4  H10  H  HCH3   0   0.296    4.2747  -2.6945  -3.5926
 PX4  H11  H  HCH3   0   0.305    2.9186  -4.0416  -0.4537
 PX4  H12  H  HCH3   0   0.282    4.4928  -3.2900  -0.7720
 PX4  H13  H  HCH3   0   0.287    3.0234  -2.5728  -1.4631
 PX4  H14  H  HCH2   0   0.227   -0.3859  -5.5808   2.4921
 PX4  H15  H  HCH2   0   0.236   -1.8977  -5.3108   1.6323
 PX4  H16  H  HCH1   0   0.274   -1.8344  -3.9893   3.5949
 PX4  H17  H  HCH2   0   0.248    0.5188  -3.8564   4.0309
 PX4  H18  H  HCH2   0   0.256   -0.2747  -2.2854   4.1563
 PX4  H19  H  HCH2   0   0.267    2.2679  -1.0236   1.0320
 PX4  H20  H  HCH2   0   0.277    3.3175  -2.3945   1.2925
 PX4  H21  H  HCH2   0   0.226    4.6956  -1.0954   2.9034
 PX4  H22  H  HCH2   0   0.226    3.6231   0.2801   2.7416
 PX4  H23  H  HCH2   0   0.213    4.1756   0.4304   0.3096
 PX4  H24  H  HCH2   0   0.211    5.2632  -0.9335   0.4667
 PX4  H25  H  HCH2   0   0.210    6.6564   0.3383   2.0913
 PX4  H26  H  HCH2   0   0.209    5.5408   1.6840   2.0142
 PX4  H27  H  HCH2   0   0.207    6.0423   1.9628  -0.4212
 PX4  H28  H  HCH2   0   0.208    7.1833   0.6370  -0.3394
 PX4  H29  H  HCH2   0   0.207    8.5391   1.8955   1.3389
 PX4  H30  H  HCH2   0   0.206    7.3776   3.2032   1.3045
 PX4  H31  H  HCH2   0   0.206    7.8685   3.5741  -1.1233
 PX4  H32  H  HCH2   0   0.207    9.0516   2.2842  -1.0804
 PX4  H33  H  HCH2   0   0.207   10.3617   3.5369   0.6424
 PX4  H34  H  HCH2   0   0.206    9.1674   4.8153   0.6241
 PX4  H35  H  HCH2   0   0.206    9.6645   5.2440  -1.7929
 PX4  H36  H  HCH2   0   0.206   10.8711   3.9758  -1.7690
 PX4  H37  H  HCH2   0   0.206   12.1508   5.2230  -0.0177
 PX4  H38  H  HCH2   0   0.206   10.9387   6.4850  -0.0292
 PX4  H39  H  HCH2   0   0.205   11.4433   6.9470  -2.4384
 PX4  H40  H  HCH2   0   0.206   12.6609   5.6896  -2.4243
 PX4  H41  H  HCH2   0   0.210   13.9239   6.9314  -0.6584
 PX4  H42  H  HCH2   0   0.210   12.7055   8.1853  -0.6669
 PX4  H43  H  HCH3   0   0.225   14.6625   8.8628  -2.0570
 PX4  H44  H  HCH3   0   0.216   14.4650   7.4314  -3.0642
 PX4  H45  H  HCH3   0   0.216   13.2353   8.6904  -3.0753
 PX4  H46  H  HCH2   0   0.269   -3.1496  -0.5100   1.5556
 PX4  H47  H  HCH2   0   0.278   -3.2611  -1.4862   0.1157
 PX4  H48  H  HCH2   0   0.225   -5.6062  -2.1264   0.6896
 PX4  H49  H  HCH2   0   0.224   -5.4972  -1.2351   2.1920
 PX4  H50  H  HCH2   0   0.212   -5.1485   0.8849   0.9231
 PX4  H51  H  HCH2   0   0.213   -5.2621   0.0071  -0.5881
 PX4  H52  H  HCH2   0   0.209   -7.5851  -0.6888  -0.0358
 PX4  H53  H  HCH2   0   0.207   -7.4714   0.1091   1.5168
 PX4  H54  H  HCH2   0   0.207   -7.1739   2.3102   0.3793
 PX4  H55  H  HCH2   0   0.207   -7.2783   1.5271  -1.1827
 PX4  H56  H  HCH2   0   0.207   -9.5902   0.7569  -0.6620
 PX4  H57  H  HCH2   0   0.205   -9.4871   1.4839   0.9256
 PX4  H58  H  HCH2   0   0.206   -9.2133   3.7395  -0.1161
 PX4  H59  H  HCH2   0   0.206   -9.3103   3.0214  -1.7091
 PX4  H60  H  HCH2   0   0.206  -11.6158   2.1997  -1.2084
 PX4  H61  H  HCH2   0   0.205  -11.5189   2.8893   0.3965
 PX4  H62  H  HCH2   0   0.206  -11.2569   5.1718  -0.5972
 PX4  H63  H  HCH2   0   0.206  -11.3550   4.4855  -2.2039
 PX4  H64  H  HCH2   0   0.206  -13.6565   3.6396  -1.7062
 PX4  H65  H  HCH2   0   0.205  -13.5573   4.3130  -0.0943
 PX4  H66  H  HCH2   0   0.205  -13.2990   6.6071  -1.0700
 PX4  H67  H  HCH2   0   0.205  -13.4091   5.9332  -2.6811
 PX4  H68  H  HCH2   0   0.210  -15.7063   5.0832  -2.1679
 PX4  H69  H  HCH2   0   0.209  -15.5960   5.7552  -0.5577
 PX4  H70  H  HCH3   0   0.225  -16.8646   7.3011  -2.0389
 PX4  H71  H  HCH3   0   0.215  -15.3574   8.0671  -1.5446
 PX4  H72  H  HCH3   0   0.216  -15.5082   7.3798  -3.1585

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
 PX4  O1   P1   deloc   1.502  0.020  1.502
 PX4  O2   P1   deloc   1.497  0.020  1.497
 PX4  P1   O3   single  1.649  0.020  1.649
 PX4  P1   O4   single  1.634  0.020  1.634
 PX4  O3   C1   single  1.409  0.020  1.409
 PX4  C1   C2   single  1.511  0.020  1.511
 PX4  C1   H1   single  0.970  0.020  1.090
 PX4  C1   H2   single  0.970  0.020  1.090
 PX4  C2   N1   single  1.508  0.020  1.508
 PX4  C2   H3   single  0.970  0.020  1.090
 PX4  C2   H4   single  0.970  0.020  1.090
 PX4  N1   C3   single  1.490  0.020  1.490
 PX4  N1   C4   single  1.491  0.020  1.491
 PX4  N1   C5   single  1.492  0.020  1.492
 PX4  C3   H5   single  0.970  0.020  1.090
 PX4  C3   H6   single  0.970  0.020  1.090
 PX4  C3   H7   single  0.970  0.020  1.090
 PX4  C4   H8   single  0.970  0.020  1.090
 PX4  C4   H9   single  0.970  0.020  1.090
 PX4  C4   H10  single  0.970  0.020  1.090
 PX4  C5   H11  single  0.970  0.020  1.090
 PX4  C5   H12  single  0.970  0.020  1.090
 PX4  C5   H13  single  0.970  0.020  1.090
 PX4  O4   C6   single  1.410  0.020  1.410
 PX4  C6   C7   single  1.517  0.020  1.517
 PX4  C6   H14  single  0.970  0.020  1.090
 PX4  C6   H15  single  0.970  0.020  1.090
 PX4  C7   C8   single  1.511  0.020  1.511
 PX4  C7   O7   single  1.431  0.020  1.431
 PX4  C7   H16  single  0.970  0.020  1.090
 PX4  C8   O5   single  1.424  0.020  1.424
 PX4  C8   H17  single  0.970  0.020  1.090
 PX4  C8   H18  single  0.970  0.020  1.090
 PX4  O5   C9   single  1.327  0.020  1.327
 PX4  C9   O6   double  1.206  0.020  1.206
 PX4  C9   C10  single  1.504  0.020  1.504
 PX4  C10  C11  single  1.519  0.020  1.519
 PX4  C10  H19  single  0.970  0.020  1.090
 PX4  C10  H20  single  0.970  0.020  1.090
 PX4  C11  C12  single  1.524  0.020  1.524
 PX4  C11  H21  single  0.970  0.020  1.090
 PX4  C11  H22  single  0.970  0.020  1.090
 PX4  C12  C13  single  1.523  0.020  1.523
 PX4  C12  H23  single  0.970  0.020  1.090
 PX4  C12  H24  single  0.970  0.020  1.090
 PX4  C13  C14  single  1.523  0.020  1.523
 PX4  C13  H25  single  0.970  0.020  1.090
 PX4  C13  H26  single  0.970  0.020  1.090
 PX4  C14  C15  single  1.524  0.020  1.524
 PX4  C14  H27  single  0.970  0.020  1.090
 PX4  C14  H28  single  0.970  0.020  1.090
 PX4  C15  C16  single  1.523  0.020  1.523
 PX4  C15  H29  single  0.970  0.020  1.090
 PX4  C15  H30  single  0.970  0.020  1.090
 PX4  C16  C17  single  1.524  0.020  1.524
 PX4  C16  H31  single  0.970  0.020  1.090
 PX4  C16  H32  single  0.970  0.020  1.090
 PX4  C17  C18  single  1.523  0.020  1.523
 PX4  C17  H33  single  0.970  0.020  1.090
 PX4  C17  H34  single  0.970  0.020  1.090
 PX4  C18  C19  single  1.524  0.020  1.524
 PX4  C18  H35  single  0.970  0.020  1.090
 PX4  C18  H36  single  0.970  0.020  1.090
 PX4  C19  C20  single  1.523  0.020  1.523
 PX4  C19  H37  single  0.970  0.020  1.090
 PX4  C19  H38  single  0.970  0.020  1.090
 PX4  C20  C21  single  1.524  0.020  1.524
 PX4  C20  H39  single  0.970  0.020  1.090
 PX4  C20  H40  single  0.970  0.020  1.090
 PX4  C21  C22  single  1.522  0.020  1.522
 PX4  C21  H41  single  0.970  0.020  1.090
 PX4  C21  H42  single  0.970  0.020  1.090
 PX4  C22  H43  single  0.970  0.020  1.090
 PX4  C22  H44  single  0.970  0.020  1.090
 PX4  C22  H45  single  0.970  0.020  1.090
 PX4  O7   C23  single  1.332  0.020  1.332
 PX4  C23  O8   double  1.205  0.020  1.205
 PX4  C23  C24  single  1.504  0.020  1.504
 PX4  C24  C25  single  1.521  0.020  1.521
 PX4  C24  H46  single  0.970  0.020  1.090
 PX4  C24  H47  single  0.970  0.020  1.090
 PX4  C25  C26  single  1.523  0.020  1.523
 PX4  C25  H48  single  0.970  0.020  1.090
 PX4  C25  H49  single  0.970  0.020  1.090
 PX4  C26  C27  single  1.524  0.020  1.524
 PX4  C26  H50  single  0.970  0.020  1.090
 PX4  C26  H51  single  0.970  0.020  1.090
 PX4  C27  C28  single  1.523  0.020  1.523
 PX4  C27  H52  single  0.970  0.020  1.090
 PX4  C27  H53  single  0.970  0.020  1.090
 PX4  C28  C29  single  1.524  0.020  1.524
 PX4  C28  H54  single  0.970  0.020  1.090
 PX4  C28  H55  single  0.970  0.020  1.090
 PX4  C29  C30  single  1.523  0.020  1.523
 PX4  C29  H56  single  0.970  0.020  1.090
 PX4  C29  H57  single  0.970  0.020  1.090
 PX4  C30  C31  single  1.524  0.020  1.524
 PX4  C30  H58  single  0.970  0.020  1.090
 PX4  C30  H59  single  0.970  0.020  1.090
 PX4  C31  C32  single  1.524  0.020  1.524
 PX4  C31  H60  single  0.970  0.020  1.090
 PX4  C31  H61  single  0.970  0.020  1.090
 PX4  C32  C33  single  1.523  0.020  1.523
 PX4  C32  H62  single  0.970  0.020  1.090
 PX4  C32  H63  single  0.970  0.020  1.090
 PX4  C33  C34  single  1.524  0.020  1.524
 PX4  C33  H64  single  0.970  0.020  1.090
 PX4  C33  H65  single  0.970  0.020  1.090
 PX4  C34  C35  single  1.524  0.020  1.524
 PX4  C34  H66  single  0.970  0.020  1.090
 PX4  C34  H67  single  0.970  0.020  1.090
 PX4  C35  C36  single  1.522  0.020  1.522
 PX4  C35  H68  single  0.970  0.020  1.090
 PX4  C35  H69  single  0.970  0.020  1.090
 PX4  C36  H70  single  0.970  0.020  1.090
 PX4  C36  H71  single  0.970  0.020  1.090
 PX4  C36  H72  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
 PX4  O4   P1   O3    93.64  3.000
 PX4  O4   P1   O2   110.57  3.000
 PX4  O3   P1   O2   110.29  3.000
 PX4  O4   P1   O1   110.74  3.000
 PX4  O3   P1   O1   108.99  3.000
 PX4  O2   P1   O1   119.54  3.000
 PX4  C1   O3   P1   116.83  3.000
 PX4  H2   C1   H1   105.92  3.000
 PX4  H2   C1   C2   105.04  3.000
 PX4  H1   C1   C2   110.17  3.000
 PX4  H2   C1   O3   109.73  3.000
 PX4  H1   C1   O3   113.05  3.000
 PX4  C2   C1   O3   112.42  3.000
 PX4  H4   C2   H3   107.80  3.000
 PX4  H4   C2   N1   106.67  3.000
 PX4  H3   C2   N1   106.07  3.000
 PX4  H4   C2   C1   110.98  3.000
 PX4  H3   C2   C1   107.42  3.000
 PX4  N1   C2   C1   117.45  3.000
 PX4  C5   N1   C4   108.30  3.000
 PX4  C5   N1   C3   109.22  3.000
 PX4  C4   N1   C3   109.05  3.000
 PX4  C5   N1   C2   111.94  3.000
 PX4  C4   N1   C2   107.06  3.000
 PX4  C3   N1   C2   111.17  3.000
 PX4  H7   C3   H6   109.38  3.000
 PX4  H7   C3   H5   110.57  3.000
 PX4  H6   C3   H5   109.55  3.000
 PX4  H7   C3   N1   109.51  3.000
 PX4  H6   C3   N1   108.55  3.000
 PX4  H5   C3   N1   109.24  3.000
 PX4  H10  C4   H9   109.79  3.000
 PX4  H10  C4   H8   109.77  3.000
 PX4  H9   C4   H8   109.64  3.000
 PX4  H10  C4   N1   109.12  3.000
 PX4  H9   C4   N1   109.46  3.000
 PX4  H8   C4   N1   109.05  3.000
 PX4  H13  C5   H12  109.45  3.000
 PX4  H13  C5   H11  110.68  3.000
 PX4  H12  C5   H11  109.49  3.000
 PX4  H13  C5   N1   109.08  3.000
 PX4  H12  C5   N1   108.24  3.000
 PX4  H11  C5   N1   109.87  3.000
 PX4  C6   O4   P1   116.98  3.000
 PX4  H15  C6   H14  106.91  3.000
 PX4  H15  C6   C7   109.25  3.000
 PX4  H14  C6   C7   106.90  3.000
 PX4  H15  C6   O4   110.55  3.000
 PX4  H14  C6   O4   112.30  3.000
 PX4  C7   C6   O4   110.77  3.000
 PX4  H16  C7   O7   110.31  3.000
 PX4  H16  C7   C8   105.34  3.000
 PX4  O7   C7   C8   107.26  3.000
 PX4  H16  C7   C6   106.46  3.000
 PX4  O7   C7   C6   111.56  3.000
 PX4  C8   C7   C6   115.70  3.000
 PX4  H18  C8   H17  107.66  3.000
 PX4  H18  C8   O5   110.26  3.000
 PX4  H17  C8   O5   110.76  3.000
 PX4  H18  C8   C7   109.47  3.000
 PX4  H17  C8   C7   108.50  3.000
 PX4  O5   C8   C7   110.14  3.000
 PX4  C9   O5   C8   117.48  3.000
 PX4  C10  C9   O6   125.16  3.000
 PX4  C10  C9   O5   111.47  3.000
 PX4  O6   C9   O5   123.36  3.000
 PX4  H20  C10  H19  105.87  3.000
 PX4  H20  C10  C11  109.93  3.000
 PX4  H19  C10  C11  110.94  3.000
 PX4  H20  C10  C9   106.82  3.000
 PX4  H19  C10  C9   109.00  3.000
 PX4  C11  C10  C9   113.90  3.000
 PX4  H22  C11  H21  106.49  3.000
 PX4  H22  C11  C12  109.12  3.000
 PX4  H21  C11  C12  109.52  3.000
 PX4  H22  C11  C10  109.66  3.000
 PX4  H21  C11  C10  109.91  3.000
 PX4  C12  C11  C10  111.98  3.000
 PX4  H24  C12  H23  106.10  3.000
 PX4  H24  C12  C13  109.59  3.000
 PX4  H23  C12  C13  109.46  3.000
 PX4  H24  C12  C11  109.76  3.000
 PX4  H23  C12  C11  109.29  3.000
 PX4  C13  C12  C11  112.45  3.000
 PX4  H26  C13  H25  105.99  3.000
 PX4  H26  C13  C14  108.99  3.000
 PX4  H25  C13  C14  109.41  3.000
 PX4  H26  C13  C12  108.98  3.000
 PX4  H25  C13  C12  109.42  3.000
 PX4  C14  C13  C12  113.76  3.000
 PX4  H28  C14  H27  106.11  3.000
 PX4  H28  C14  C15  109.61  3.000
 PX4  H27  C14  C15  109.34  3.000
 PX4  H28  C14  C13  109.73  3.000
 PX4  H27  C14  C13  109.20  3.000
 PX4  C15  C14  C13  112.63  3.000
 PX4  H30  C15  H29  105.94  3.000
 PX4  H30  C15  C16  109.08  3.000
 PX4  H29  C15  C16  109.36  3.000
 PX4  H30  C15  C14  108.95  3.000
 PX4  H29  C15  C14  109.39  3.000
 PX4  C16  C15  C14  113.83  3.000
 PX4  H32  C16  H31  106.08  3.000
 PX4  H32  C16  C17  109.47  3.000
 PX4  H31  C16  C17  109.32  3.000
 PX4  H32  C16  C15  109.67  3.000
 PX4  H31  C16  C15  109.29  3.000
 PX4  C17  C16  C15  112.80  3.000
 PX4  H34  C17  H33  105.95  3.000
 PX4  H34  C17  C18  109.20  3.000
 PX4  H33  C17  C18  109.34  3.000
 PX4  H34  C17  C16  109.04  3.000
 PX4  H33  C17  C16  109.33  3.000
 PX4  C18  C17  C16  113.69  3.000
 PX4  H36  C18  H35  106.05  3.000
 PX4  H36  C18  C19  109.38  3.000
 PX4  H35  C18  C19  109.32  3.000
 PX4  H36  C18  C17  109.55  3.000
 PX4  H35  C18  C17  109.33  3.000
 PX4  C19  C18  C17  112.98  3.000
 PX4  H38  C19  H37  105.97  3.000
 PX4  H38  C19  C20  109.28  3.000
 PX4  H37  C19  C20  109.34  3.000
 PX4  H38  C19  C18  109.14  3.000
 PX4  H37  C19  C18  109.30  3.000
 PX4  C20  C19  C18  113.54  3.000
 PX4  H40  C20  H39  106.01  3.000
 PX4  H40  C20  C21  109.28  3.000
 PX4  H39  C20  C21  109.27  3.000
 PX4  H40  C20  C19  109.48  3.000
 PX4  H39  C20  C19  109.38  3.000
 PX4  C21  C20  C19  113.17  3.000
 PX4  H42  C21  H41  106.02  3.000
 PX4  H42  C21  C22  109.58  3.000
 PX4  H41  C21  C22  109.59  3.000
 PX4  H42  C21  C20  109.18  3.000
 PX4  H41  C21  C20  109.23  3.000
 PX4  C22  C21  C20  113.00  3.000
 PX4  H45  C22  H44  107.44  3.000
 PX4  H45  C22  H43  107.66  3.000
 PX4  H44  C22  H43  107.63  3.000
 PX4  H45  C22  C21  111.15  3.000
 PX4  H44  C22  C21  111.19  3.000
 PX4  H43  C22  C21  111.57  3.000
 PX4  C23  O7   C7   119.01  3.000
 PX4  C24  C23  O8   125.08  3.000
 PX4  C24  C23  O7   111.45  3.000
 PX4  O8   C23  O7   123.47  3.000
 PX4  H47  C24  H46  105.56  3.000
 PX4  H47  C24  C25  110.53  3.000
 PX4  H46  C24  C25  110.73  3.000
 PX4  H47  C24  C23  107.77  3.000
 PX4  H46  C24  C23  108.70  3.000
 PX4  C25  C24  C23  113.22  3.000
 PX4  H49  C25  H48  106.37  3.000
 PX4  H49  C25  C26  108.98  3.000
 PX4  H48  C25  C26  109.51  3.000
 PX4  H49  C25  C24  109.44  3.000
 PX4  H48  C25  C24  109.90  3.000
 PX4  C26  C25  C24  112.45  3.000
 PX4  H51  C26  H50  106.16  3.000
 PX4  H51  C26  C27  109.52  3.000
 PX4  H50  C26  C27  109.41  3.000
 PX4  H51  C26  C25  109.85  3.000
 PX4  H50  C26  C25  109.43  3.000
 PX4  C27  C26  C25  112.29  3.000
 PX4  H53  C27  H52  105.94  3.000
 PX4  H53  C27  C28  109.07  3.000
 PX4  H52  C27  C28  109.45  3.000
 PX4  H53  C27  C26  109.03  3.000
 PX4  H52  C27  C26  109.33  3.000
 PX4  C28  C27  C26  113.73  3.000
 PX4  H55  C28  H54  106.03  3.000
 PX4  H55  C28  C29  109.38  3.000
 PX4  H54  C28  C29  109.39  3.000
 PX4  H55  C28  C27  109.66  3.000
 PX4  H54  C28  C27  109.29  3.000
 PX4  C29  C28  C27  112.86  3.000
 PX4  H57  C29  H56  105.91  3.000
 PX4  H57  C29  C30  109.17  3.000
 PX4  H56  C29  C30  109.39  3.000
 PX4  H57  C29  C28  109.15  3.000
 PX4  H56  C29  C28  109.32  3.000
 PX4  C30  C29  C28  113.63  3.000
 PX4  H59  C30  H58  105.98  3.000
 PX4  H59  C30  C31  109.34  3.000
 PX4  H58  C30  C31  109.37  3.000
 PX4  H59  C30  C29  109.53  3.000
 PX4  H58  C30  C29  109.32  3.000
 PX4  C31  C30  C29  113.06  3.000
 PX4  H61  C31  H60  105.93  3.000
 PX4  H61  C31  C32  109.24  3.000
 PX4  H60  C31  C32  109.36  3.000
 PX4  H61  C31  C30  109.21  3.000
 PX4  H60  C31  C30  109.33  3.000
 PX4  C32  C31  C30  113.49  3.000
 PX4  H63  C32  H62  105.97  3.000
 PX4  H63  C32  C33  109.34  3.000
 PX4  H62  C32  C33  109.35  3.000
 PX4  H63  C32  C31  109.43  3.000
 PX4  H62  C32  C31  109.33  3.000
 PX4  C33  C32  C31  113.18  3.000
 PX4  H65  C33  H64  105.95  3.000
 PX4  H65  C33  C34  109.28  3.000
 PX4  H64  C33  C34  109.37  3.000
 PX4  H65  C33  C32  109.24  3.000
 PX4  H64  C33  C32  109.35  3.000
 PX4  C34  C33  C32  113.39  3.000
 PX4  H67  C34  H66  105.93  3.000
 PX4  H67  C34  C35  109.27  3.000
 PX4  H66  C34  C35  109.27  3.000
 PX4  H67  C34  C33  109.43  3.000
 PX4  H66  C34  C33  109.35  3.000
 PX4  C35  C34  C33  113.32  3.000
 PX4  H69  C35  H68  106.00  3.000
 PX4  H69  C35  C36  109.57  3.000
 PX4  H68  C35  C36  109.61  3.000
 PX4  H69  C35  C34  109.25  3.000
 PX4  H68  C35  C34  109.28  3.000
 PX4  C36  C35  C34  112.89  3.000
 PX4  H72  C36  H71  107.49  3.000
 PX4  H72  C36  H70  107.56  3.000
 PX4  H71  C36  H70  107.62  3.000
 PX4  H72  C36  C35  111.19  3.000
 PX4  H71  C36  C35  111.14  3.000
 PX4  H70  C36  C35  111.65  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
 PX4  Var_01  C2   C1   O3   P1   -135.43  30.0  3
 PX4  Var_02  C7   C6   O4   P1    163.68  30.0  3
 PX4  Var_03  N1   C2   C1   O3     70.55  30.0  3
 PX4  Var_04  O4   P1   O3   C1   -177.91  30.0  1
 PX4  Var_05  C3   N1   C2   C1     52.00  30.0  3
 PX4  Var_06  O8   C23  O7   C7     -0.91  30.0  3
 PX4  Var_07  O6   C9   O5   C8     -0.79  30.0  3
 PX4  Var_08  C11  C10  C9   O5    165.87  30.0  3
 PX4  Var_09  C12  C11  C10  C9   -178.07  30.0  3
 PX4  Var_10  C13  C12  C11  C10   179.16  30.0  3
 PX4  Var_11  C14  C13  C12  C11  -176.46  30.0  3
 PX4  Var_12  C15  C14  C13  C12   178.41  30.0  3
 PX4  Var_13  C16  C15  C14  C13  -177.57  30.0  3
 PX4  Var_14  C17  C16  C15  C14   178.59  30.0  3
 PX4  Var_15  C18  C17  C16  C15  -178.63  30.0  3
 PX4  Var_16  C19  C18  C17  C16   179.17  30.0  3
 PX4  Var_17  C20  C19  C18  C17  -179.30  30.0  3
 PX4  Var_18  C21  C20  C19  C18   179.63  30.0  3
 PX4  Var_19  C22  C21  C20  C19  -179.71  30.0  3
 PX4  Var_20  C25  C24  C23  O7   -169.62  30.0  3
 PX4  Var_21  C26  C25  C24  C23   176.74  30.0  3
 PX4  Var_22  C27  C26  C25  C24  -179.44  30.0  3
 PX4  Var_23  C28  C27  C26  C25   176.45  30.0  3
 PX4  Var_24  C29  C28  C27  C26   179.89  30.0  3
 PX4  Var_25  C30  C29  C28  C27   177.57  30.0  3
 PX4  Var_26  C31  C30  C29  C28   179.90  30.0  3
 PX4  Var_27  C32  C31  C30  C29   178.76  30.0  3
 PX4  Var_28  C33  C32  C31  C30  -179.87  30.0  3
 PX4  Var_29  C34  C33  C32  C31   179.39  30.0  3
 PX4  Var_30  C35  C34  C33  C32  -179.54  30.0  3
 PX4  Var_31  C36  C35  C34  C33   179.88  30.0  3
 PX4  Var_32  H5   C3   N1   C2     51.63  30.0  3
 PX4  Var_33  H8   C4   N1   C2    179.24  30.0  3
 PX4  Var_34  H11  C5   N1   C2     70.64  30.0  3
 PX4  Var_35  H17  C8   O5   C9    -59.75  30.0  1
 PX4  Var_36  H43  C22  C21  C20   179.80  30.0  3
 PX4  Var_37  H70  C36  C35  C34  -178.65  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
 PX4  chir_02  C7  C6  C8  O7  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
 PX4  plan-1  O5   0.020
 PX4  plan-1  C9   0.020
 PX4  plan-1  O6   0.020
 PX4  plan-1  C10  0.020
 PX4  plan-2  O7   0.020
 PX4  plan-2  C23  0.020
 PX4  plan-2  O8   0.020
 PX4  plan-2  C24  0.020

