# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 10:20:00 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (2R)-2,3-bis(dodecanoyloxy)propyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCC
#
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
 PX2  PX2  '(2R)-2,3-bis(dodecanoyloxy)propyl hydrogen phosphate'  ligand  88  36  .  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_PX2
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
 PX2  O1   O  OP    -1  -0.805   -0.1409   4.6476   2.9576
 PX2  O2   O  O      0  -0.808    1.8741   5.2266   1.4108
 PX2  P1   P  P      0   1.326    0.8804   4.2397   1.9429
 PX2  O3   O  OH1    0  -0.785    1.6318   2.9219   2.5520
 PX2  O4   O  O2     0  -0.608    0.1284   3.4941   0.6812
 PX2  C1   C  CH2    0  -0.168   -0.4670   4.2836  -0.3155
 PX2  C2   C  CH1    0  -0.056   -0.7451   3.4555  -1.5577
 PX2  C3   C  CH2    0  -0.194    0.4767   3.0051  -2.3250
 PX2  O5   O  O2     0  -0.443    1.2724   2.1443  -1.5172
 PX2  C4   C  C      0   0.609    2.4455   1.7548  -1.9988
 PX2  O6   O  O      0  -0.456    2.8486   2.0658  -3.0924
 PX2  C5   C  CH2    0  -0.581    3.1910   0.9035  -1.0071
 PX2  C6   C  CH2    0  -0.416    4.5313   0.4033  -1.5194
 PX2  C7   C  CH2    0  -0.415    5.2880  -0.3960  -0.4663
 PX2  C8   C  CH2    0  -0.412    6.6335  -0.9023  -0.9694
 PX2  C9   C  CH2    0  -0.411    7.4172  -1.6826   0.0782
 PX2  C10  C  CH2    0  -0.411    8.7654  -2.1780  -0.4297
 PX2  C11  C  CH2    0  -0.411    9.5611  -2.9481   0.6168
 PX2  C12  C  CH2    0  -0.411   10.9149  -3.4279   0.1090
 PX2  C13  C  CH2    0  -0.406   11.7160  -4.1942   1.1541
 PX2  C14  C  CH2    0  -0.418   13.0770  -4.6575   0.6493
 PX2  C15  C  CH3    0  -0.663   13.8676  -5.4318   1.6947
 PX2  O7   O  O2     0  -0.466   -1.5042   2.2850  -1.2353
 PX2  C16  C  C      0   0.612   -2.8275   2.3820  -1.1259
 PX2  O8   O  O      0  -0.450   -3.4404   3.4008  -1.3242
 PX2  C17  C  CH2    0  -0.585   -3.4385   1.0719  -0.7111
 PX2  C18  C  CH2    0  -0.418   -4.9561   1.0514  -0.7959
 PX2  C19  C  CH2    0  -0.415   -5.5335  -0.2817  -0.3369
 PX2  C20  C  CH2    0  -0.412   -7.0530  -0.3296  -0.4302
 PX2  C21  C  CH2    0  -0.411   -7.6423  -1.6516   0.0453
 PX2  C22  C  CH2    0  -0.411   -9.1613  -1.7041  -0.0575
 PX2  C23  C  CH2    0  -0.411   -9.7516  -3.0235   0.4245
 PX2  C24  C  CH2    0  -0.411  -11.2701  -3.0804   0.3159
 PX2  C25  C  CH2    0  -0.406  -11.8582  -4.4000   0.7998
 PX2  C26  C  CH2    0  -0.418  -13.3762  -4.4649   0.6839
 PX2  C27  C  CH3    0  -0.662  -13.9494  -5.7876   1.1738
 PX2  H1   H  HOH1   0   0.460    2.4380   2.6976   2.0753
 PX2  H2   H  HCH2   0   0.222    0.1732   5.1212  -0.6155
 PX2  H3   H  HCH2   0   0.226   -1.4088   4.7171   0.0396
 PX2  H4   H  HCH1   0   0.271   -1.3062   4.0944  -2.2471
 PX2  H5   H  HCH2   0   0.246    1.0418   3.8920  -2.6223
 PX2  H6   H  HCH2   0   0.255    0.1685   2.4881  -3.2376
 PX2  H7   H  HCH2   0   0.275    2.5505   0.0655  -0.7147
 PX2  H8   H  HCH2   0   0.261    3.3265   1.4953  -0.0954
 PX2  H9   H  HCH2   0   0.225    4.3806  -0.2177  -2.4066
 PX2  H10  H  HCH2   0   0.224    5.1438   1.2513  -1.8377
 PX2  H11  H  HCH2   0   0.212    4.6790  -1.2456  -0.1381
 PX2  H12  H  HCH2   0   0.212    5.4417   0.2269   0.4216
 PX2  H13  H  HCH2   0   0.208    7.2337  -0.0515  -1.3113
 PX2  H14  H  HCH2   0   0.208    6.4774  -1.5344  -1.8504
 PX2  H15  H  HCH2   0   0.207    6.8213  -2.5365   0.4195
 PX2  H16  H  HCH2   0   0.207    7.5710  -1.0505   0.9597
 PX2  H17  H  HCH2   0   0.206    9.3563  -1.3228  -0.7771
 PX2  H18  H  HCH2   0   0.206    8.6118  -2.8143  -1.3082
 PX2  H19  H  HCH2   0   0.206    8.9757  -3.8090   0.9591
 PX2  H20  H  HCH2   0   0.206    9.7078  -2.3140   1.4981
 PX2  H21  H  HCH2   0   0.205   11.4978  -2.5657  -0.2345
 PX2  H22  H  HCH2   0   0.206   10.7691  -4.0628  -0.7719
 PX2  H23  H  HCH2   0   0.205   11.1392  -5.0636   1.4898
 PX2  H24  H  HCH2   0   0.205   11.8529  -3.5639   2.0397
 PX2  H25  H  HCH2   0   0.209   13.6546  -3.7879   0.3201
 PX2  H26  H  HCH2   0   0.209   12.9393  -5.2814  -0.2393
 PX2  H27  H  HCH3   0   0.215   14.0359  -4.8303   2.5900
 PX2  H28  H  HCH3   0   0.216   13.3349  -6.3337   2.0021
 PX2  H29  H  HCH3   0   0.226   14.8426  -5.7385   1.3144
 PX2  H30  H  HCH2   0   0.269   -3.0051   0.2711  -1.3167
 PX2  H31  H  HCH2   0   0.276   -3.1117   0.8710   0.3156
 PX2  H32  H  HCH2   0   0.225   -5.3749   1.8550  -0.1850
 PX2  H33  H  HCH2   0   0.224   -5.2706   1.2490  -1.8246
 PX2  H34  H  HCH2   0   0.212   -5.1063  -1.0932  -0.9361
 PX2  H35  H  HCH2   0   0.212   -5.2261  -0.4743   0.6970
 PX2  H36  H  HCH2   0   0.208   -7.4794   0.4902   0.1586
 PX2  H37  H  HCH2   0   0.208   -7.3584  -0.1480  -1.4667
 PX2  H38  H  HCH2   0   0.207   -7.2101  -2.4725  -0.5378
 PX2  H39  H  HCH2   0   0.207   -7.3422  -1.8289   1.0843
 PX2  H40  H  HCH2   0   0.206   -9.5937  -0.8801   0.5213
 PX2  H41  H  HCH2   0   0.206   -9.4605  -1.5315  -1.0975
 PX2  H42  H  HCH2   0   0.206   -9.3154  -3.8476  -0.1513
 PX2  H43  H  HCH2   0   0.206   -9.4555  -3.1937   1.4658
 PX2  H44  H  HCH2   0   0.206  -11.7069  -2.2556   0.8902
 PX2  H45  H  HCH2   0   0.205  -11.5658  -2.9122  -0.7259
 PX2  H46  H  HCH2   0   0.205  -11.4162  -5.2250   0.2297
 PX2  H47  H  HCH2   0   0.205  -11.5678  -4.5661   1.8436
 PX2  H48  H  HCH2   0   0.210  -13.8177  -3.6398   1.2517
 PX2  H49  H  HCH2   0   0.209  -13.6666  -4.3030  -0.3590
 PX2  H50  H  HCH3   0   0.226  -15.0339  -5.8223   1.0638
 PX2  H51  H  HCH3   0   0.215  -13.5331  -6.6275   0.6141
 PX2  H52  H  HCH3   0   0.215  -13.7197  -5.9500   2.2285

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
 PX2  O1   P1   single  1.496  0.020  1.496
 PX2  O2   P1   double  1.498  0.020  1.498
 PX2  P1   O3   single  1.635  0.020  1.635
 PX2  P1   O4   single  1.647  0.020  1.647
 PX2  O3   H1   single  0.850  0.020  0.980
 PX2  O4   C1   single  1.404  0.020  1.404
 PX2  C1   C2   single  1.519  0.020  1.519
 PX2  C1   H2   single  0.970  0.020  1.090
 PX2  C1   H3   single  0.970  0.020  1.090
 PX2  C2   C3   single  1.511  0.020  1.511
 PX2  C2   O7   single  1.432  0.020  1.432
 PX2  C2   H4   single  0.970  0.020  1.090
 PX2  C3   O5   single  1.424  0.020  1.424
 PX2  C3   H5   single  0.970  0.020  1.090
 PX2  C3   H6   single  0.970  0.020  1.090
 PX2  O5   C4   single  1.327  0.020  1.327
 PX2  C4   O6   double  1.206  0.020  1.206
 PX2  C4   C5   single  1.505  0.020  1.505
 PX2  C5   C6   single  1.520  0.020  1.520
 PX2  C5   H7   single  0.970  0.020  1.090
 PX2  C5   H8   single  0.970  0.020  1.090
 PX2  C6   C7   single  1.523  0.020  1.523
 PX2  C6   H9   single  0.970  0.020  1.090
 PX2  C6   H10  single  0.970  0.020  1.090
 PX2  C7   C8   single  1.523  0.020  1.523
 PX2  C7   H11  single  0.970  0.020  1.090
 PX2  C7   H12  single  0.970  0.020  1.090
 PX2  C8   C9   single  1.523  0.020  1.523
 PX2  C8   H13  single  0.970  0.020  1.090
 PX2  C8   H14  single  0.970  0.020  1.090
 PX2  C9   C10  single  1.523  0.020  1.523
 PX2  C9   H15  single  0.970  0.020  1.090
 PX2  C9   H16  single  0.970  0.020  1.090
 PX2  C10  C11  single  1.524  0.020  1.524
 PX2  C10  H17  single  0.970  0.020  1.090
 PX2  C10  H18  single  0.970  0.020  1.090
 PX2  C11  C12  single  1.523  0.020  1.523
 PX2  C11  H19  single  0.970  0.020  1.090
 PX2  C11  H20  single  0.970  0.020  1.090
 PX2  C12  C13  single  1.524  0.020  1.524
 PX2  C12  H21  single  0.970  0.020  1.090
 PX2  C12  H22  single  0.970  0.020  1.090
 PX2  C13  C14  single  1.524  0.020  1.524
 PX2  C13  H23  single  0.970  0.020  1.090
 PX2  C13  H24  single  0.970  0.020  1.090
 PX2  C14  C15  single  1.522  0.020  1.522
 PX2  C14  H25  single  0.970  0.020  1.090
 PX2  C14  H26  single  0.970  0.020  1.090
 PX2  C15  H27  single  0.970  0.020  1.090
 PX2  C15  H28  single  0.970  0.020  1.090
 PX2  C15  H29  single  0.970  0.020  1.090
 PX2  O7   C16  single  1.331  0.020  1.331
 PX2  C16  O8   double  1.205  0.020  1.205
 PX2  C16  C17  single  1.504  0.020  1.504
 PX2  C17  C18  single  1.520  0.020  1.520
 PX2  C17  H30  single  0.970  0.020  1.090
 PX2  C17  H31  single  0.970  0.020  1.090
 PX2  C18  C19  single  1.524  0.020  1.524
 PX2  C18  H32  single  0.970  0.020  1.090
 PX2  C18  H33  single  0.970  0.020  1.090
 PX2  C19  C20  single  1.523  0.020  1.523
 PX2  C19  H34  single  0.970  0.020  1.090
 PX2  C19  H35  single  0.970  0.020  1.090
 PX2  C20  C21  single  1.524  0.020  1.524
 PX2  C20  H36  single  0.970  0.020  1.090
 PX2  C20  H37  single  0.970  0.020  1.090
 PX2  C21  C22  single  1.523  0.020  1.523
 PX2  C21  H38  single  0.970  0.020  1.090
 PX2  C21  H39  single  0.970  0.020  1.090
 PX2  C22  C23  single  1.524  0.020  1.524
 PX2  C22  H40  single  0.970  0.020  1.090
 PX2  C22  H41  single  0.970  0.020  1.090
 PX2  C23  C24  single  1.524  0.020  1.524
 PX2  C23  H42  single  0.970  0.020  1.090
 PX2  C23  H43  single  0.970  0.020  1.090
 PX2  C24  C25  single  1.524  0.020  1.524
 PX2  C24  H44  single  0.970  0.020  1.090
 PX2  C24  H45  single  0.970  0.020  1.090
 PX2  C25  C26  single  1.524  0.020  1.524
 PX2  C25  H46  single  0.970  0.020  1.090
 PX2  C25  H47  single  0.970  0.020  1.090
 PX2  C26  C27  single  1.523  0.020  1.523
 PX2  C26  H48  single  0.970  0.020  1.090
 PX2  C26  H49  single  0.970  0.020  1.090
 PX2  C27  H50  single  0.970  0.020  1.090
 PX2  C27  H51  single  0.970  0.020  1.090
 PX2  C27  H52  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
 PX2  O4   P1   O3    97.49  3.000
 PX2  O4   P1   O2   109.21  3.000
 PX2  O3   P1   O2   111.00  3.000
 PX2  O4   P1   O1   109.34  3.000
 PX2  O3   P1   O1   106.31  3.000
 PX2  O2   P1   O1   120.93  3.000
 PX2  H1   O3   P1   112.84  3.000
 PX2  C1   O4   P1   118.87  3.000
 PX2  H3   C1   H2   106.76  3.000
 PX2  H3   C1   C2   108.87  3.000
 PX2  H2   C1   C2   107.44  3.000
 PX2  H3   C1   O4   110.91  3.000
 PX2  H2   C1   O4   112.11  3.000
 PX2  C2   C1   O4   110.59  3.000
 PX2  H4   C2   O7   110.31  3.000
 PX2  H4   C2   C3   105.58  3.000
 PX2  O7   C2   C3   107.41  3.000
 PX2  H4   C2   C1   106.91  3.000
 PX2  O7   C2   C1   111.02  3.000
 PX2  C3   C2   C1   115.45  3.000
 PX2  H6   C3   H5   107.61  3.000
 PX2  H6   C3   O5   110.21  3.000
 PX2  H5   C3   O5   110.86  3.000
 PX2  H6   C3   C2   109.68  3.000
 PX2  H5   C3   C2   108.31  3.000
 PX2  O5   C3   C2   110.11  3.000
 PX2  C4   O5   C3   117.76  3.000
 PX2  C5   C4   O6   125.30  3.000
 PX2  C5   C4   O5   111.41  3.000
 PX2  O6   C4   O5   123.29  3.000
 PX2  H8   C5   H7   105.29  3.000
 PX2  H8   C5   C6   110.45  3.000
 PX2  H7   C5   C6   110.74  3.000
 PX2  H8   C5   C4   107.71  3.000
 PX2  H7   C5   C4   108.62  3.000
 PX2  C6   C5   C4   113.64  3.000
 PX2  H10  C6   H9   106.34  3.000
 PX2  H10  C6   C7   109.27  3.000
 PX2  H9   C6   C7   109.35  3.000
 PX2  H10  C6   C5   109.69  3.000
 PX2  H9   C6   C5   109.81  3.000
 PX2  C7   C6   C5   112.20  3.000
 PX2  H12  C7   H11  106.03  3.000
 PX2  H12  C7   C8   109.44  3.000
 PX2  H11  C7   C8   109.40  3.000
 PX2  H12  C7   C6   109.37  3.000
 PX2  H11  C7   C6   109.75  3.000
 PX2  C8   C7   C6   112.64  3.000
 PX2  H14  C8   H13  105.97  3.000
 PX2  H14  C8   C9   109.32  3.000
 PX2  H13  C8   C9   109.30  3.000
 PX2  H14  C8   C7   109.37  3.000
 PX2  H13  C8   C7   109.19  3.000
 PX2  C9   C8   C7   113.43  3.000
 PX2  H16  C9   H15  105.98  3.000
 PX2  H16  C9   C10  109.37  3.000
 PX2  H15  C9   C10  109.37  3.000
 PX2  H16  C9   C8   109.27  3.000
 PX2  H15  C9   C8   109.48  3.000
 PX2  C10  C9   C8   113.12  3.000
 PX2  H18  C10  H17  105.94  3.000
 PX2  H18  C10  C11  109.29  3.000
 PX2  H17  C10  C11  109.30  3.000
 PX2  H18  C10  C9   109.40  3.000
 PX2  H17  C10  C9   109.21  3.000
 PX2  C11  C10  C9   113.43  3.000
 PX2  H20  C11  H19  105.96  3.000
 PX2  H20  C11  C12  109.35  3.000
 PX2  H19  C11  C12  109.36  3.000
 PX2  H20  C11  C10  109.26  3.000
 PX2  H19  C11  C10  109.43  3.000
 PX2  C12  C11  C10  113.23  3.000
 PX2  H22  C12  H21  105.94  3.000
 PX2  H22  C12  C13  109.27  3.000
 PX2  H21  C12  C13  109.33  3.000
 PX2  H22  C12  C11  109.40  3.000
 PX2  H21  C12  C11  109.23  3.000
 PX2  C13  C12  C11  113.40  3.000
 PX2  H24  C13  H23  105.93  3.000
 PX2  H24  C13  C14  109.33  3.000
 PX2  H23  C13  C14  109.29  3.000
 PX2  H24  C13  C12  109.32  3.000
 PX2  H23  C13  C12  109.41  3.000
 PX2  C14  C13  C12  113.29  3.000
 PX2  H26  C14  H25  105.96  3.000
 PX2  H26  C14  C15  109.45  3.000
 PX2  H25  C14  C15  109.67  3.000
 PX2  H26  C14  C13  109.26  3.000
 PX2  H25  C14  C13  109.23  3.000
 PX2  C15  C14  C13  113.02  3.000
 PX2  H29  C15  H28  107.59  3.000
 PX2  H29  C15  H27  107.64  3.000
 PX2  H28  C15  H27  107.43  3.000
 PX2  H29  C15  C14  111.58  3.000
 PX2  H28  C15  C14  111.11  3.000
 PX2  H27  C15  C14  111.28  3.000
 PX2  C16  O7   C2   119.07  3.000
 PX2  C17  C16  O8   125.11  3.000
 PX2  C17  C16  O7   111.29  3.000
 PX2  O8   C16  O7   123.60  3.000
 PX2  H31  C17  H30  105.45  3.000
 PX2  H31  C17  C18  110.33  3.000
 PX2  H30  C17  C18  110.79  3.000
 PX2  H31  C17  C16  107.27  3.000
 PX2  H30  C17  C16  108.91  3.000
 PX2  C18  C17  C16  113.70  3.000
 PX2  H33  C18  H32  106.42  3.000
 PX2  H33  C18  C19  109.42  3.000
 PX2  H32  C18  C19  109.25  3.000
 PX2  H33  C18  C17  109.70  3.000
 PX2  H32  C18  C17  109.97  3.000
 PX2  C19  C18  C17  111.92  3.000
 PX2  H35  C19  H34  106.05  3.000
 PX2  H35  C19  C20  109.40  3.000
 PX2  H34  C19  C20  109.41  3.000
 PX2  H35  C19  C18  109.37  3.000
 PX2  H34  C19  C18  109.61  3.000
 PX2  C20  C19  C18  112.78  3.000
 PX2  H37  C20  H36  106.01  3.000
 PX2  H37  C20  C21  109.35  3.000
 PX2  H36  C20  C21  109.33  3.000
 PX2  H37  C20  C19  109.31  3.000
 PX2  H36  C20  C19  109.38  3.000
 PX2  C21  C20  C19  113.21  3.000
 PX2  H39  C21  H38  105.99  3.000
 PX2  H39  C21  C22  109.36  3.000
 PX2  H38  C21  C22  109.36  3.000
 PX2  H39  C21  C20  109.29  3.000
 PX2  H38  C21  C20  109.36  3.000
 PX2  C22  C21  C20  113.23  3.000
 PX2  H41  C22  H40  105.97  3.000
 PX2  H41  C22  C23  109.32  3.000
 PX2  H40  C22  C23  109.34  3.000
 PX2  H41  C22  C21  109.32  3.000
 PX2  H40  C22  C21  109.38  3.000
 PX2  C23  C22  C21  113.25  3.000
 PX2  H43  C23  H42  105.96  3.000
 PX2  H43  C23  C24  109.34  3.000
 PX2  H42  C23  C24  109.34  3.000
 PX2  H43  C23  C22  109.30  3.000
 PX2  H42  C23  C22  109.32  3.000
 PX2  C24  C23  C22  113.32  3.000
 PX2  H45  C24  H44  105.97  3.000
 PX2  H45  C24  C25  109.31  3.000
 PX2  H44  C24  C25  109.37  3.000
 PX2  H45  C24  C23  109.32  3.000
 PX2  H44  C24  C23  109.38  3.000
 PX2  C25  C24  C23  113.23  3.000
 PX2  H47  C25  H46  105.93  3.000
 PX2  H47  C25  C26  109.26  3.000
 PX2  H46  C25  C26  109.28  3.000
 PX2  H47  C25  C24  109.35  3.000
 PX2  H46  C25  C24  109.33  3.000
 PX2  C26  C25  C24  113.41  3.000
 PX2  H49  C26  H48  106.01  3.000
 PX2  H49  C26  C27  109.58  3.000
 PX2  H48  C26  C27  109.64  3.000
 PX2  H49  C26  C25  109.30  3.000
 PX2  H48  C26  C25  109.29  3.000
 PX2  C27  C26  C25  112.80  3.000
 PX2  H52  C27  H51  107.49  3.000
 PX2  H52  C27  H50  107.57  3.000
 PX2  H51  C27  H50  107.64  3.000
 PX2  H52  C27  C26  111.16  3.000
 PX2  H51  C27  C26  111.09  3.000
 PX2  H50  C27  C26  111.69  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
 PX2  Var_01  C2   C1   O4   P1    163.79  30.0  3
 PX2  Var_02  O8   C16  O7   C2      2.38  30.0  3
 PX2  Var_03  O6   C4   O5   C3     -1.95  30.0  3
 PX2  Var_04  C6   C5   C4   O5    178.74  30.0  3
 PX2  Var_05  C7   C6   C5   C4    177.16  30.0  3
 PX2  Var_06  C8   C7   C6   C5   -180.00  30.0  3
 PX2  Var_07  C9   C8   C7   C6    178.93  30.0  3
 PX2  Var_08  C10  C9   C8   C7   -179.64  30.0  3
 PX2  Var_09  C11  C10  C9   C8    179.45  30.0  3
 PX2  Var_10  C12  C11  C10  C9   -179.35  30.0  3
 PX2  Var_11  C13  C12  C11  C10   179.79  30.0  3
 PX2  Var_12  C14  C13  C12  C11  -179.26  30.0  3
 PX2  Var_13  C15  C14  C13  C12  -179.55  30.0  3
 PX2  Var_14  C18  C17  C16  O7   -170.23  30.0  3
 PX2  Var_15  C19  C18  C17  C16  -178.69  30.0  3
 PX2  Var_16  C20  C19  C18  C17  -179.29  30.0  3
 PX2  Var_17  C21  C20  C19  C18  -179.18  30.0  3
 PX2  Var_18  C22  C21  C20  C19  -179.57  30.0  3
 PX2  Var_19  C23  C22  C21  C20  -179.71  30.0  3
 PX2  Var_20  C24  C23  C22  C21  -179.71  30.0  3
 PX2  Var_21  C25  C24  C23  C22  -179.94  30.0  3
 PX2  Var_22  C26  C25  C24  C23  -179.60  30.0  3
 PX2  Var_23  C27  C26  C25  C24  -179.87  30.0  3
 PX2  Var_24  H5   C3   O5   C4    -54.22  30.0  1
 PX2  Var_25  H27  C15  C14  C13   -58.87  30.0  3
 PX2  Var_26  H50  C27  C26  C25  -178.83  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
 PX2  chir_01  C2  C1  C3  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
 PX2  plan-1  O5   0.020
 PX2  plan-1  C4   0.020
 PX2  plan-1  O6   0.020
 PX2  plan-1  C5   0.020
 PX2  plan-2  O7   0.020
 PX2  plan-2  C16  0.020
 PX2  plan-2  O8   0.020
 PX2  plan-2  C17  0.020

