# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jan 24 19:49:37 2023
#   Inital geometry file: a 289 line input string
#   Ligand name: [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S})-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO[P](O)(O)=O
#
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
 PO9  PO9  "[(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (Z)-octadec-9-enoate"  ligand  133  55  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PO9
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
 PO9  C1   C  CH3   0  -0.660   6.4092  42.2345  71.0762
 PO9  C2   C  CH2   0  -0.433   7.8095  42.7065  71.4477
 PO9  C3   C  CH2   0  -0.422   8.9101  41.9448  70.7161
 PO9  C4   C  CH2   0  -0.430  10.3141  42.4071  71.0967
 PO9  C5   C  CH2   0  -0.417  11.4322  41.6197  70.4157
 PO9  C6   C  CH2   0  -0.421  12.8281  42.0698  70.8381
 PO9  C7   C  CH2   0  -0.413  13.9555  41.2319  70.2350
 PO9  C8   C  CH2   0  -0.449  15.3515  41.6820  70.6700
 PO9  C9   C  CH2   0  -0.451  16.4820  40.7993  70.1354
 PO9  C10  C  CH2   0  -0.400  17.8840  41.2614  70.5393
 PO9  C11  C  CH2   0  -0.419  18.9936  40.3719  69.9694
 PO9  C12  C  CH2   0  -0.416  20.4165  40.8229  70.3205
 PO9  C13  C  CH2   0  -0.401  21.5320  39.9797  69.6831
 PO9  C14  C  CH2   0  -0.432  21.6544  38.5661  70.2399
 PO9  C15  C  CH2   0  -0.563  22.6366  37.6832  69.4755
 PO9  C16  C  C     0   0.610  22.0825  37.1391  68.1848
 PO9  C19  C  CH1   0  -0.005  22.3365  35.2978  66.6579
 PO9  C20  C  CH2   0  -0.287  21.6390  34.0414  67.1367
 PO9  C22  C  C     0   0.558  20.6768  34.3796  69.3049
 PO9  C24  C  CH2   0  -0.563  19.5465  35.0967  69.9975
 PO9  C25  C  CH2   0  -0.397  19.8041  35.3113  71.4787
 PO9  C26  C  CH2   0  -0.360  18.8094  36.2638  72.1161
 PO9  C27  C  CH2   0  -0.429  19.0822  36.4329  73.6052
 PO9  C28  C  CH2   0  -0.428  18.2464  37.5056  74.2693
 PO9  C29  C  CH2   0  -0.429  16.7468  37.2543  74.1425
 PO9  C30  C  CH2   0  -0.498  15.8835  37.9637  75.1900
 PO9  C31  C  C1    0  -0.200  16.0755  39.4427  75.2553
 PO9  C32  C  C1    0  -0.288  15.1519  40.3814  75.0841
 PO9  C33  C  CH2   0  -0.475  13.6992  40.1907  74.7809
 PO9  C34  C  CH2   0  -0.463  12.8094  40.5802  75.9628
 PO9  C35  C  CH2   0  -0.426  11.3501  40.7980  75.5819
 PO9  C36  C  CH2   0  -0.414  10.6686  39.5989  74.9319
 PO9  C37  C  CH2   0  -0.395   9.2044  39.8722  74.6056
 PO9  C38  C  CH2   0  -0.380   8.5101  38.7223  73.8852
 PO9  C39  C  CH2   0  -0.368   7.0588  39.0292  73.5339
 PO9  C40  C  CH3   0  -0.656   6.3749  37.8896  72.7896
 PO9  C41  C  CH2   0  -0.248  23.5560  35.0365  65.8063
 PO9  C47  C  CH2   0  -0.198  26.6922  36.6097  68.6906
 PO9  C48  C  CH1   0  -0.013  27.6156  37.5599  67.9397
 PO9  C49  C  CH2   0  -0.150  28.6605  38.1373  68.8648
 PO9  O17  O  O     0  -0.447  21.1243  37.5810  67.6037
 PO9  O18  O  O2    0  -0.503  22.7636  36.0524  67.7919
 PO9  O21  O  O2    0  -0.440  20.5478  34.4314  67.9701
 PO9  O23  O  O     0  -0.234  21.5864  33.8293  69.8694
 PO9  O42  O  O2    0  -0.478  24.5092  34.2811  66.5529
 PO9  O44  O  OH1   0  -0.661  26.5553  35.4861  65.5808
 PO9  O45  O  O     0  -0.703  26.7978  33.7196  67.4947
 PO9  O46  O  O2    0  -0.602  25.7095  36.0708  67.8016
 PO9  O50  O  O2    0  -0.537  28.0322  38.8923  69.9063
 PO9  O52  O  O     0  -0.872  30.1583  39.2682  71.3603
 PO9  O53  O  OH1   0  -0.669  28.3144  37.5123  71.9234
 PO9  O54  O  OH1   0  -0.599  27.7443  39.9215  72.1395
 PO9  O55  O  OH1   0  -0.662  26.9061  38.6154  67.3430
 PO9  P43  P  P     0   1.476  25.9796  34.7873  66.8981
 PO9  P51  P  P     0   1.413  28.7191  38.9431  71.3443
 PO9  H1   H  HCH3  0   0.216   5.6418  42.7901  71.6165
 PO9  H2   H  HCH3  0   0.242   6.2180  42.3627  70.0093
 PO9  H3   H  HCH3  0   0.216   6.2748  41.1758  71.3077
 PO9  H4   H  HCH2  0   0.180   7.9030  43.7759  71.2340
 PO9  H5   H  HCH2  0   0.239   7.9568  42.6008  72.5270
 PO9  H6   H  HCH2  0   0.237   8.8118  40.8759  70.9275
 PO9  H7   H  HCH2  0   0.183   8.7699  42.0501  69.6345
 PO9  H8   H  HCH2  0   0.218  10.4182  43.4713  70.8581
 PO9  H9   H  HCH2  0   0.214  10.4333  42.3264  72.1814
 PO9  H10  H  HCH2  0   0.204  11.3121  40.5540  70.6425
 PO9  H11  H  HCH2  0   0.217  11.3343  41.7044  69.3275
 PO9  H12  H  HCH2  0   0.227  12.9686  43.1203  70.5622
 PO9  H13  H  HCH2  0   0.165  12.8980  42.0275  71.9297
 PO9  H14  H  HCH2  0   0.238  13.8077  40.1817  70.5162
 PO9  H15  H  HCH2  0   0.185  13.8890  41.2564  69.1411
 PO9  H16  H  HCH2  0   0.243  15.5146  42.7146  70.3450
 PO9  H17  H  HCH2  0   0.226  15.3946  41.6913  71.7631
 PO9  H18  H  HCH2  0   0.253  16.3341  39.7721  70.4850
 PO9  H19  H  HCH2  0   0.204  16.4157  40.7480  69.0425
 PO9  H20  H  HCH2  0   0.209  18.0356  42.2950  70.2120
 PO9  H21  H  HCH2  0   0.204  17.9532  41.2662  71.6317
 PO9  H22  H  HCH2  0   0.243  18.8254  39.3482  70.3132
 PO9  H23  H  HCH2  0   0.175  18.8981  40.3394  68.8771
 PO9  H24  H  HCH2  0   0.234  20.5445  40.8198  71.4078
 PO9  H25  H  HCH2  0   0.139  20.5371  41.8607  69.9974
 PO9  H26  H  HCH2  0   0.235  21.3499  39.9392  68.6074
 PO9  H27  H  HCH2  0   0.216  22.4960  40.4804  69.8144
 PO9  H28  H  HCH2  0   0.226  21.9666  38.6182  71.2865
 PO9  H29  H  HCH2  0   0.260  20.6813  38.0751  70.2544
 PO9  H30  H  HCH2  0   0.188  23.5541  38.2293  69.2304
 PO9  H31  H  HCH2  0   0.301  22.9518  36.8454  70.1000
 PO9  H32  H  HCH1  0   0.242  21.6433  35.8851  66.0561
 PO9  H33  H  HCH2  0   0.234  21.2360  33.5038  66.2785
 PO9  H34  H  HCH2  0   0.226  22.3173  33.3814  67.6726
 PO9  H35  H  HCH2  0   0.267  19.3855  36.0615  69.4931
 PO9  H36  H  HCH2  0   0.267  18.6247  34.5279  69.8389
 PO9  H37  H  HCH2  0   0.171  19.7908  34.3523  72.0026
 PO9  H38  H  HCH2  0   0.225  20.8091  35.7167  71.6233
 PO9  H39  H  HCH2  0   0.251  18.8750  37.2360  71.6089
 PO9  H40  H  HCH2  0   0.150  17.7881  35.8995  71.9649
 PO9  H41  H  HCH2  0   0.240  18.9233  35.4741  74.1121
 PO9  H42  H  HCH2  0   0.147  20.1398  36.6699  73.7578
 PO9  H43  H  HCH2  0   0.276  18.5018  38.4881  73.8639
 PO9  H44  H  HCH2  0   0.168  18.5288  37.5420  75.3278
 PO9  H45  H  HCH2  0   0.258  16.5547  36.1812  74.2411
 PO9  H46  H  HCH2  0   0.235  16.4127  37.5404  73.1416
 PO9  H47  H  HCH2  0   0.260  14.8333  37.7087  75.0304
 PO9  H48  H  HCH2  0   0.189  16.1503  37.5511  76.1702
 PO9  H49  H  H     0   0.248  17.0782  39.7751  75.5081
 PO9  H50  H  H     0   0.231  15.4621  41.4165  75.2109
 PO9  H51  H  HCH2  0   0.272  13.4932  39.1603  74.4839
 PO9  H52  H  HCH2  0   0.273  13.4394  40.8197  73.9177
 PO9  H53  H  HCH2  0   0.263  12.8880  39.8114  76.7371
 PO9  H54  H  HCH2  0   0.173  13.1953  41.5000  76.4125
 PO9  H55  H  HCH2  0   0.221  10.7901  41.0824  76.4779
 PO9  H56  H  HCH2  0   0.222  11.2876  41.6542  74.9035
 PO9  H57  H  HCH2  0   0.149  11.1928  39.3253  74.0098
 PO9  H58  H  HCH2  0   0.256  10.7435  38.7282  75.5934
 PO9  H59  H  HCH2  0   0.142   8.6614  40.1046  75.5283
 PO9  H60  H  HCH2  0   0.202   9.1416  40.7716  73.9853
 PO9  H61  H  HCH2  0   0.244   9.0620  38.4839  72.9691
 PO9  H62  H  HCH2  0   0.173   8.5522  37.8199  74.5050
 PO9  H63  H  HCH2  0   0.238   6.5041  39.2559  74.4496
 PO9  H64  H  HCH2  0   0.108   7.0199  39.9383  72.9248
 PO9  H65  H  HCH3  0   0.212   5.3370  38.1288  72.5541
 PO9  H66  H  HCH3  0   0.232   6.8844  37.6705  71.8494
 PO9  H67  H  HCH3  0   0.228   6.3754  36.9732  73.3825
 PO9  H68  H  HCH2  0   0.256  23.9592  35.9950  65.4707
 PO9  H69  H  HCH2  0   0.248  23.2803  34.4626  64.9197
 PO9  H70  H  HCH2  0   0.251  27.2629  35.8111  69.1698
 PO9  H71  H  HCH2  0   0.206  26.1351  37.1434  69.4587
 PO9  H72  H  HCH1  0   0.147  28.1845  36.9878  67.1924
 PO9  H73  H  HCH2  0   0.225  29.3344  38.7860  68.3022
 PO9  H74  H  HCH2  0   0.146  29.2535  37.3135  69.2717
 PO9  H75  H  HOH1  0   0.516  26.8861  34.8738  64.9084
 PO9  H76  H  HOH1  0   0.529  28.8498  37.2184  72.6724
 PO9  H77  H  HOH1  0   0.563  27.9873  40.8563  72.0817
 PO9  H78  H  HOH1  0   0.430  26.3398  38.2581  66.6511

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
 PO9  O52  P51  double  1.476  0.020  1.476
 PO9  O54  P51  single  1.594  0.020  1.594
 PO9  P51  O53  single  1.596  0.020  1.596
 PO9  P51  O50  single  1.594  0.020  1.594
 PO9  O50  C49  single  1.432  0.020  1.432
 PO9  C49  C48  single  1.510  0.020  1.510
 PO9  O55  C48  single  1.405  0.020  1.405
 PO9  C48  C47  single  1.523  0.020  1.523
 PO9  C47  O46  single  1.430  0.020  1.430
 PO9  O46  P43  single  1.593  0.020  1.593
 PO9  C2   C1   single  1.524  0.020  1.524
 PO9  C2   C3   single  1.525  0.020  1.525
 PO9  C4   C3   single  1.526  0.020  1.526
 PO9  C4   C5   single  1.528  0.020  1.528
 PO9  C6   C5   single  1.526  0.020  1.526
 PO9  C6   C7   single  1.529  0.020  1.529
 PO9  P43  O45  double  1.471  0.020  1.471
 PO9  P43  O44  single  1.598  0.020  1.598
 PO9  P43  O42  single  1.593  0.020  1.593
 PO9  C41  O42  single  1.427  0.020  1.427
 PO9  C41  C19  single  1.510  0.020  1.510
 PO9  C7   C8   single  1.530  0.020  1.530
 PO9  C8   C9   single  1.531  0.020  1.531
 PO9  C9   C10  single  1.530  0.020  1.530
 PO9  C10  C11  single  1.532  0.020  1.532
 PO9  C13  C12  single  1.537  0.020  1.537
 PO9  C13  C14  single  1.524  0.020  1.524
 PO9  C19  C20  single  1.515  0.020  1.515
 PO9  C19  O18  single  1.428  0.020  1.428
 PO9  C12  C11  single  1.533  0.020  1.533
 PO9  O21  C20  single  1.427  0.020  1.427
 PO9  O21  C22  single  1.342  0.020  1.342
 PO9  C24  C22  single  1.507  0.020  1.507
 PO9  C24  C25  single  1.519  0.020  1.519
 PO9  C29  C30  single  1.532  0.020  1.532
 PO9  C29  C28  single  1.526  0.020  1.526
 PO9  C33  C34  single  1.530  0.020  1.530
 PO9  C33  C32  single  1.496  0.020  1.496
 PO9  C34  C35  single  1.524  0.020  1.524
 PO9  C26  C25  single  1.518  0.020  1.518
 PO9  C26  C27  single  1.523  0.020  1.523
 PO9  C30  C31  single  1.493  0.020  1.493
 PO9  C22  O23  double  1.204  0.020  1.204
 PO9  C35  C36  single  1.525  0.020  1.525
 PO9  O18  C16  single  1.341  0.020  1.341
 PO9  C32  C31  double  1.328  0.020  1.328
 PO9  C15  C14  single  1.526  0.020  1.526
 PO9  C15  C16  single  1.506  0.020  1.506
 PO9  C16  O17  double  1.205  0.020  1.205
 PO9  C27  C28  single  1.513  0.020  1.513
 PO9  C36  C37  single  1.525  0.020  1.525
 PO9  C37  C38  single  1.524  0.020  1.524
 PO9  C38  C39  single  1.524  0.020  1.524
 PO9  C39  C40  single  1.523  0.020  1.523
 PO9  C1   H1   single  0.970  0.020  1.090
 PO9  C1   H2   single  0.970  0.020  1.090
 PO9  C1   H3   single  0.970  0.020  1.090
 PO9  C2   H4   single  0.970  0.020  1.090
 PO9  C2   H5   single  0.970  0.020  1.090
 PO9  C3   H6   single  0.970  0.020  1.090
 PO9  C3   H7   single  0.970  0.020  1.090
 PO9  C4   H8   single  0.970  0.020  1.090
 PO9  C4   H9   single  0.970  0.020  1.090
 PO9  C5   H10  single  0.970  0.020  1.090
 PO9  C5   H11  single  0.970  0.020  1.090
 PO9  C6   H12  single  0.970  0.020  1.090
 PO9  C6   H13  single  0.970  0.020  1.090
 PO9  C7   H14  single  0.970  0.020  1.090
 PO9  C7   H15  single  0.970  0.020  1.090
 PO9  C8   H16  single  0.970  0.020  1.090
 PO9  C8   H17  single  0.970  0.020  1.090
 PO9  C9   H18  single  0.970  0.020  1.090
 PO9  C9   H19  single  0.970  0.020  1.090
 PO9  C10  H20  single  0.970  0.020  1.090
 PO9  C10  H21  single  0.970  0.020  1.090
 PO9  C11  H22  single  0.970  0.020  1.090
 PO9  C11  H23  single  0.970  0.020  1.090
 PO9  C12  H24  single  0.970  0.020  1.090
 PO9  C12  H25  single  0.970  0.020  1.090
 PO9  C13  H26  single  0.970  0.020  1.090
 PO9  C13  H27  single  0.970  0.020  1.090
 PO9  C14  H28  single  0.970  0.020  1.090
 PO9  C14  H29  single  0.970  0.020  1.090
 PO9  C15  H30  single  0.970  0.020  1.090
 PO9  C15  H31  single  0.970  0.020  1.090
 PO9  C19  H32  single  0.970  0.020  1.090
 PO9  C20  H33  single  0.970  0.020  1.090
 PO9  C20  H34  single  0.970  0.020  1.090
 PO9  C24  H35  single  0.970  0.020  1.090
 PO9  C24  H36  single  0.970  0.020  1.090
 PO9  C25  H37  single  0.970  0.020  1.090
 PO9  C25  H38  single  0.970  0.020  1.090
 PO9  C26  H39  single  0.970  0.020  1.090
 PO9  C26  H40  single  0.970  0.020  1.090
 PO9  C27  H41  single  0.970  0.020  1.090
 PO9  C27  H42  single  0.970  0.020  1.090
 PO9  C28  H43  single  0.970  0.020  1.090
 PO9  C28  H44  single  0.970  0.020  1.090
 PO9  C29  H45  single  0.970  0.020  1.090
 PO9  C29  H46  single  0.970  0.020  1.090
 PO9  C30  H47  single  0.970  0.020  1.090
 PO9  C30  H48  single  0.970  0.020  1.090
 PO9  C31  H49  single  0.930  0.020  1.080
 PO9  C32  H50  single  0.930  0.020  1.080
 PO9  C33  H51  single  0.970  0.020  1.090
 PO9  C33  H52  single  0.970  0.020  1.090
 PO9  C34  H53  single  0.970  0.020  1.090
 PO9  C34  H54  single  0.970  0.020  1.090
 PO9  C35  H55  single  0.970  0.020  1.090
 PO9  C35  H56  single  0.970  0.020  1.090
 PO9  C36  H57  single  0.970  0.020  1.090
 PO9  C36  H58  single  0.970  0.020  1.090
 PO9  C37  H59  single  0.970  0.020  1.090
 PO9  C37  H60  single  0.970  0.020  1.090
 PO9  C38  H61  single  0.970  0.020  1.090
 PO9  C38  H62  single  0.970  0.020  1.090
 PO9  C39  H63  single  0.970  0.020  1.090
 PO9  C39  H64  single  0.970  0.020  1.090
 PO9  C40  H65  single  0.970  0.020  1.090
 PO9  C40  H66  single  0.970  0.020  1.090
 PO9  C40  H67  single  0.970  0.020  1.090
 PO9  C41  H68  single  0.970  0.020  1.090
 PO9  C41  H69  single  0.970  0.020  1.090
 PO9  C47  H70  single  0.970  0.020  1.090
 PO9  C47  H71  single  0.970  0.020  1.090
 PO9  C48  H72  single  0.970  0.020  1.090
 PO9  C49  H73  single  0.970  0.020  1.090
 PO9  C49  H74  single  0.970  0.020  1.090
 PO9  O44  H75  single  0.850  0.020  0.980
 PO9  O53  H76  single  0.850  0.020  0.980
 PO9  O54  H77  single  0.850  0.020  0.980
 PO9  O55  H78  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
 PO9  H3   C1   H2   107.43  3.000
 PO9  H3   C1   H1   107.60  3.000
 PO9  H2   C1   H1   107.53  3.000
 PO9  H3   C1   C2   111.21  3.000
 PO9  H2   C1   C2   111.28  3.000
 PO9  H1   C1   C2   111.59  3.000
 PO9  H5   C2   H4   105.99  3.000
 PO9  H5   C2   C3   109.13  3.000
 PO9  H4   C2   C3   109.42  3.000
 PO9  H5   C2   C1   109.52  3.000
 PO9  H4   C2   C1   109.49  3.000
 PO9  C3   C2   C1   113.05  3.000
 PO9  H7   C3   H6   105.85  3.000
 PO9  H7   C3   C4   109.56  3.000
 PO9  H6   C3   C4   109.29  3.000
 PO9  H7   C3   C2   109.46  3.000
 PO9  H6   C3   C2   109.29  3.000
 PO9  C4   C3   C2   113.13  3.000
 PO9  H9   C4   H8   106.09  3.000
 PO9  H9   C4   C5   108.91  3.000
 PO9  H8   C4   C5   109.51  3.000
 PO9  H9   C4   C3   108.97  3.000
 PO9  H8   C4   C3   109.10  3.000
 PO9  C5   C4   C3   113.95  3.000
 PO9  H11  C5   H10  105.71  3.000
 PO9  H11  C5   C6   109.50  3.000
 PO9  H10  C5   C6   109.25  3.000
 PO9  H11  C5   C4   109.72  3.000
 PO9  H10  C5   C4   109.19  3.000
 PO9  C6   C5   C4   113.20  3.000
 PO9  H13  C6   H12  106.27  3.000
 PO9  H13  C6   C7   108.98  3.000
 PO9  H12  C6   C7   109.38  3.000
 PO9  H13  C6   C5   108.84  3.000
 PO9  H12  C6   C5   109.30  3.000
 PO9  C7   C6   C5   113.81  3.000
 PO9  H15  C7   H14  105.60  3.000
 PO9  H15  C7   C8   109.42  3.000
 PO9  H14  C7   C8   109.37  3.000
 PO9  H15  C7   C6   109.68  3.000
 PO9  H14  C7   C6   108.92  3.000
 PO9  C8   C7   C6   113.55  3.000
 PO9  H17  C8   H16  106.42  3.000
 PO9  H17  C8   C9   108.95  3.000
 PO9  H16  C8   C9   109.28  3.000
 PO9  H17  C8   C7   108.81  3.000
 PO9  H16  C8   C7   109.21  3.000
 PO9  C9   C8   C7   113.89  3.000
 PO9  H19  C9   H18  105.44  3.000
 PO9  H19  C9   C10  109.43  3.000
 PO9  H18  C9   C10  108.83  3.000
 PO9  H19  C9   C8   109.30  3.000
 PO9  H18  C9   C8   109.25  3.000
 PO9  C10  C9   C8   114.22  3.000
 PO9  H21  C10  H20  106.58  3.000
 PO9  H21  C10  C11  109.15  3.000
 PO9  H20  C10  C11  109.67  3.000
 PO9  H21  C10  C9   108.82  3.000
 PO9  H20  C10  C9   109.46  3.000
 PO9  C11  C10  C9   112.96  3.000
 PO9  H23  C11  H22  105.79  3.000
 PO9  H23  C11  C12  108.51  3.000
 PO9  H22  C11  C12  110.26  3.000
 PO9  H23  C11  C10  108.94  3.000
 PO9  H22  C11  C10  108.38  3.000
 PO9  C12  C11  C10  114.59  3.000
 PO9  H25  C12  H24  106.45  3.000
 PO9  H25  C12  C13  108.55  3.000
 PO9  H24  C12  C13  108.99  3.000
 PO9  H25  C12  C11  108.29  3.000
 PO9  H24  C12  C11  109.57  3.000
 PO9  C13  C12  C11  114.66  3.000
 PO9  H27  C13  H26  106.39  3.000
 PO9  H27  C13  C14  108.05  3.000
 PO9  H26  C13  C14  109.81  3.000
 PO9  H27  C13  C12  109.79  3.000
 PO9  H26  C13  C12  107.93  3.000
 PO9  C14  C13  C12  114.56  3.000
 PO9  H29  C14  H28  105.28  3.000
 PO9  H29  C14  C15  108.71  3.000
 PO9  H28  C14  C15  108.86  3.000
 PO9  H29  C14  C13  110.54  3.000
 PO9  H28  C14  C13  109.17  3.000
 PO9  C15  C14  C13  113.91  3.000
 PO9  H31  C15  H30  105.59  3.000
 PO9  H31  C15  C16  108.61  3.000
 PO9  H30  C15  C16  107.24  3.000
 PO9  H31  C15  C14  110.09  3.000
 PO9  H30  C15  C14  111.27  3.000
 PO9  C16  C15  C14  113.67  3.000
 PO9  O18  C16  O17  124.04  3.000
 PO9  O17  C16  C15  124.99  3.000
 PO9  O18  C16  C15  110.91  3.000
 PO9  H32  C19  O18  110.13  3.000
 PO9  H32  C19  C41  107.18  3.000
 PO9  O18  C19  C41  107.33  3.000
 PO9  H32  C19  C20  109.19  3.000
 PO9  O18  C19  C20  108.98  3.000
 PO9  C41  C19  C20  113.99  3.000
 PO9  H34  C20  H33  108.62  3.000
 PO9  H34  C20  O21  110.78  3.000
 PO9  H33  C20  O21  108.17  3.000
 PO9  H34  C20  C19  111.84  3.000
 PO9  H33  C20  C19  109.30  3.000
 PO9  O21  C20  C19  108.06  3.000
 PO9  O23  C22  O21  123.83  3.000
 PO9  O23  C22  C24  124.66  3.000
 PO9  O21  C22  C24  111.51  3.000
 PO9  H36  C24  H35  105.42  3.000
 PO9  H36  C24  C25  110.95  3.000
 PO9  H35  C24  C25  110.37  3.000
 PO9  H36  C24  C22  108.52  3.000
 PO9  H35  C24  C22  108.43  3.000
 PO9  C25  C24  C22  112.84  3.000
 PO9  H38  C25  H37  105.86  3.000
 PO9  H38  C25  C26  108.31  3.000
 PO9  H37  C25  C26  109.96  3.000
 PO9  H38  C25  C24  109.71  3.000
 PO9  H37  C25  C24  109.97  3.000
 PO9  C26  C25  C24  112.78  3.000
 PO9  H40  C26  H39  106.64  3.000
 PO9  H40  C26  C27  109.82  3.000
 PO9  H39  C26  C27  110.02  3.000
 PO9  H40  C26  C25  110.16  3.000
 PO9  H39  C26  C25  108.81  3.000
 PO9  C27  C26  C25  111.28  3.000
 PO9  H42  C27  H41  105.37  3.000
 PO9  H42  C27  C28  108.60  3.000
 PO9  H41  C27  C28  109.70  3.000
 PO9  H42  C27  C26  109.47  3.000
 PO9  H41  C27  C26  109.21  3.000
 PO9  C28  C27  C26  114.12  3.000
 PO9  H44  C28  H43  105.55  3.000
 PO9  H44  C28  C29  109.82  3.000
 PO9  H43  C28  C29  110.30  3.000
 PO9  H44  C28  C27  107.76  3.000
 PO9  H43  C28  C27  110.20  3.000
 PO9  C29  C28  C27  112.93  3.000
 PO9  H46  C29  H45  106.58  3.000
 PO9  H46  C29  C30  109.43  3.000
 PO9  H45  C29  C30  107.07  3.000
 PO9  H46  C29  C28  109.47  3.000
 PO9  H45  C29  C28  109.06  3.000
 PO9  C30  C29  C28  114.89  3.000
 PO9  H48  C30  H47  106.07  3.000
 PO9  H48  C30  C31  107.60  3.000
 PO9  H47  C30  C31  111.18  3.000
 PO9  H48  C30  C29  107.45  3.000
 PO9  H47  C30  C29  109.50  3.000
 PO9  C31  C30  C29  114.60  3.000
 PO9  H49  C31  C32  117.11  3.000
 PO9  H49  C31  C30  115.60  3.000
 PO9  C32  C31  C30  127.25  3.000
 PO9  H50  C32  C33  114.94  3.000
 PO9  H50  C32  C31  117.34  3.000
 PO9  C33  C32  C31  127.68  3.000
 PO9  H52  C33  H51  106.37  3.000
 PO9  H52  C33  C34  108.87  3.000
 PO9  H51  C33  C34  109.92  3.000
 PO9  H52  C33  C32  108.40  3.000
 PO9  H51  C33  C32  111.01  3.000
 PO9  C34  C33  C32  112.06  3.000
 PO9  H54  C34  H53  105.94  3.000
 PO9  H54  C34  C35  108.68  3.000
 PO9  H53  C34  C35  110.25  3.000
 PO9  H54  C34  C33  109.05  3.000
 PO9  H53  C34  C33  109.03  3.000
 PO9  C35  C34  C33  113.59  3.000
 PO9  H56  C35  H55  105.97  3.000
 PO9  H56  C35  C36  109.00  3.000
 PO9  H55  C35  C36  108.95  3.000
 PO9  H56  C35  C34  108.75  3.000
 PO9  H55  C35  C34  108.82  3.000
 PO9  C36  C35  C34  114.97  3.000
 PO9  H58  C36  H57  106.08  3.000
 PO9  H58  C36  C37  109.70  3.000
 PO9  H57  C36  C37  108.91  3.000
 PO9  H58  C36  C35  109.69  3.000
 PO9  H57  C36  C35  109.96  3.000
 PO9  C37  C36  C35  112.30  3.000
 PO9  H60  C37  H59  105.94  3.000
 PO9  H60  C37  C38  109.02  3.000
 PO9  H59  C37  C38  109.41  3.000
 PO9  H60  C37  C36  108.88  3.000
 PO9  H59  C37  C36  109.49  3.000
 PO9  C38  C37  C36  113.78  3.000
 PO9  H62  C38  H61  105.93  3.000
 PO9  H62  C38  C39  109.43  3.000
 PO9  H61  C38  C39  109.31  3.000
 PO9  H62  C38  C37  109.66  3.000
 PO9  H61  C38  C37  109.26  3.000
 PO9  C39  C38  C37  113.00  3.000
 PO9  H64  C39  H63  105.99  3.000
 PO9  H64  C39  C40  109.47  3.000
 PO9  H63  C39  C40  109.65  3.000
 PO9  H64  C39  C38  109.22  3.000
 PO9  H63  C39  C38  109.36  3.000
 PO9  C40  C39  C38  112.92  3.000
 PO9  H67  C40  H66  107.40  3.000
 PO9  H67  C40  H65  107.57  3.000
 PO9  H66  C40  H65  107.59  3.000
 PO9  H67  C40  C39  111.25  3.000
 PO9  H66  C40  C39  111.19  3.000
 PO9  H65  C40  C39  111.63  3.000
 PO9  H69  C41  H68  107.76  3.000
 PO9  H69  C41  O42  108.38  3.000
 PO9  H68  C41  O42  112.24  3.000
 PO9  H69  C41  C19  110.19  3.000
 PO9  H68  C41  C19  108.62  3.000
 PO9  O42  C41  C19  109.63  3.000
 PO9  H71  C47  H70  108.44  3.000
 PO9  H71  C47  O46  105.76  3.000
 PO9  H70  C47  O46  110.86  3.000
 PO9  H71  C47  C48  110.63  3.000
 PO9  H70  C47  C48  110.83  3.000
 PO9  O46  C47  C48  110.19  3.000
 PO9  H72  C48  O55  111.32  3.000
 PO9  H72  C48  C49  104.90  3.000
 PO9  O55  C48  C49  108.80  3.000
 PO9  H72  C48  C47  108.92  3.000
 PO9  O55  C48  C47  111.84  3.000
 PO9  C49  C48  C47  110.85  3.000
 PO9  H74  C49  H73  107.74  3.000
 PO9  H74  C49  O50  111.38  3.000
 PO9  H73  C49  O50  109.42  3.000
 PO9  H74  C49  C48  108.37  3.000
 PO9  H73  C49  C48  109.79  3.000
 PO9  O50  C49  C48  110.09  3.000
 PO9  C19  O18  C16  120.60  3.000
 PO9  C22  O21  C20  119.78  3.000
 PO9  P43  O42  C41  124.17  3.000
 PO9  H75  O44  P43  114.78  3.000
 PO9  P43  O46  C47  122.66  3.000
 PO9  P51  O50  C49  118.94  3.000
 PO9  H76  O53  P51  114.42  3.000
 PO9  H77  O54  P51  114.18  3.000
 PO9  H78  O55  C48  108.87  3.000
 PO9  O46  P43  O45  116.68  3.000
 PO9  O45  P43  O44  116.81  3.000
 PO9  O46  P43  O44  100.15  3.000
 PO9  O44  P43  O42  107.03  3.000
 PO9  O45  P43  O42  111.75  3.000
 PO9  O46  P43  O42  102.86  3.000
 PO9  O54  P51  O53  102.37  3.000
 PO9  O53  P51  O52  116.17  3.000
 PO9  O54  P51  O52  117.12  3.000
 PO9  O53  P51  O50  100.92  3.000
 PO9  O54  P51  O50  101.89  3.000
 PO9  O52  P51  O50  115.92  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
 PO9  Var_01   C33  C32  C31  C30    -0.21   0.0  2
 PO9  Var_02   C4   C3   C2   C1   -179.45  30.0  3
 PO9  Var_03   C5   C4   C3   C2    177.74  30.0  2
 PO9  Var_04   C6   C5   C4   C3   -178.38  30.0  3
 PO9  Var_05   C7   C6   C5   C4    176.24  30.0  1
 PO9  Var_06   C8   C7   C6   C5   -179.60  30.0  3
 PO9  Var_07   C9   C8   C7   C6    176.67  30.0  3
 PO9  Var_08   C10  C9   C8   C7    178.66  30.0  3
 PO9  Var_09   C11  C10  C9   C8   -179.02  30.0  3
 PO9  Var_10   C12  C11  C10  C9    178.45  30.0  3
 PO9  Var_11   C13  C12  C11  C10  -176.64  30.0  2
 PO9  Var_12   C14  C13  C12  C11   -69.60  30.0  2
 PO9  Var_13   C15  C14  C13  C12   172.31  30.0  3
 PO9  Var_14   C16  C15  C14  C13   -78.27  30.0  1
 PO9  Var_15   O18  C16  C15  C14  -159.06  30.0  3
 PO9  Var_16   O17  C16  C15  C14    18.20  30.0  3
 PO9  Var_17   C19  O18  C16  C15   174.25  30.0  2
 PO9  Var_18   P43  O42  C41  C19  -119.15  30.0  3
 PO9  Var_19   C22  O21  C20  C19  -100.34  30.0  1
 PO9  Var_20   O17  C16  O18  C19    -3.04  30.0  3
 PO9  Var_21   C24  C22  O21  C20   167.90  30.0  3
 PO9  Var_22   O23  C22  O21  C20   -11.96  30.0  3
 PO9  Var_23   C26  C25  C24  C22   168.60  30.0  3
 PO9  Var_24   C27  C26  C25  C24   178.89  30.0  1
 PO9  Var_25   O21  C22  C24  C25  -167.99  30.0  3
 PO9  Var_26   O23  C22  C24  C25    11.87  30.0  3
 PO9  Var_27   C28  C27  C26  C25   172.36  30.0  3
 PO9  Var_28   C29  C28  C27  C26    58.85  30.0  3
 PO9  Var_29   C30  C29  C28  C27   158.21  30.0  2
 PO9  Var_30   C31  C30  C29  C28    55.39  30.0  3
 PO9  Var_31   C32  C31  C30  C29   121.60  30.0  3
 PO9  Var_32   C34  C33  C32  C31   110.37  30.0  1
 PO9  Var_33   C35  C34  C33  C32   162.93  30.0  3
 PO9  Var_34   C36  C35  C34  C33    58.13  30.0  3
 PO9  Var_35   C37  C36  C35  C34   178.68  30.0  3
 PO9  Var_36   C38  C37  C36  C35   176.84  30.0  3
 PO9  Var_37   C39  C38  C37  C36  -178.43  30.0  3
 PO9  Var_38   C40  C39  C38  C37   178.86  30.0  3
 PO9  Var_39   O46  P43  O42  C41    62.85  30.0  1
 PO9  Var_40   O45  P43  O42  C41  -171.21  30.0  1
 PO9  Var_41   O44  P43  O42  C41   -42.16  30.0  1
 PO9  Var_42   O45  P43  O46  C47    36.74  30.0  3
 PO9  Var_43   O44  P43  O46  C47   -90.33  30.0  3
 PO9  Var_44   O42  P43  O46  C47   159.42  30.0  3
 PO9  Var_45   P51  O50  C49  C48   147.93  30.0  1
 PO9  Var_46   P43  O46  C47  C48    85.20  30.0  3
 PO9  Var_47   O52  P51  O50  C49    49.09  30.0  1
 PO9  Var_48   O54  P51  O50  C49   177.43  30.0  1
 PO9  Var_49   O53  P51  O50  C49   -77.28  30.0  1
 PO9  Var_50   H50  C32  C31  C30   177.37   0.0  2
 PO9  Var_51   H49  C31  C32  C33  -177.71   0.0  2
 PO9  Var_52   H6   C3   C2   C1    -57.44  30.0  3
 PO9  Var_53   H7   C3   C2   C1     58.07  30.0  3
 PO9  Var_54   H8   C4   C3   C2    -59.54  30.0  2
 PO9  Var_55   H9   C4   C3   C2     55.89  30.0  2
 PO9  Var_56   H1   C1   C2   C3    179.67  30.0  3
 PO9  Var_57   H2   C1   C2   C3    -60.22  30.0  3
 PO9  Var_58   H3   C1   C2   C3     59.51  30.0  3
 PO9  Var_59   H10  C5   C4   C3    -56.45  30.0  3
 PO9  Var_60   H11  C5   C4   C3     58.98  30.0  3
 PO9  Var_61   H4   C2   C3   C4     58.24  30.0  1
 PO9  Var_62   H5   C2   C3   C4    -57.31  30.0  1
 PO9  Var_63   H12  C6   C5   C4    -61.16  30.0  1
 PO9  Var_64   H13  C6   C5   C4     54.50  30.0  1
 PO9  Var_65   H6   C3   C4   C5     55.73  30.0  3
 PO9  Var_66   H7   C3   C4   C5    -59.83  30.0  3
 PO9  Var_67   H14  C7   C6   C5    -57.47  30.0  3
 PO9  Var_68   H15  C7   C6   C5     57.65  30.0  3
 PO9  Var_69   H8   C4   C5   C6     59.12  30.0  2
 PO9  Var_70   H9   C4   C5   C6    -56.49  30.0  2
 PO9  Var_71   H16  C8   C7   C6    -60.86  30.0  3
 PO9  Var_72   H17  C8   C7   C6     54.92  30.0  3
 PO9  Var_73   H10  C5   C6   C7     54.34  30.0  3
 PO9  Var_74   H11  C5   C6   C7    -60.99  30.0  3
 PO9  Var_75   H18  C9   C8   C7    -59.20  30.0  3
 PO9  Var_76   H19  C9   C8   C7     55.70  30.0  3
 PO9  Var_77   H12  C6   C7   C8     57.85  30.0  2
 PO9  Var_78   H13  C6   C7   C8    -57.93  30.0  2
 PO9  Var_79   H20  C10  C9   C8    -56.51  30.0  3
 PO9  Var_80   H21  C10  C9   C8     59.60  30.0  3
 PO9  Var_81   H14  C7   C8   C9     54.79  30.0  1
 PO9  Var_82   H15  C7   C8   C9    -60.44  30.0  1
 PO9  Var_83   H22  C11  C10  C9    -57.94  30.0  3
 PO9  Var_84   H23  C11  C10  C9     56.71  30.0  3
 PO9  Var_85   H16  C8   C9   C10    56.23  30.0  2
 PO9  Var_86   H17  C8   C9   C10   -59.67  30.0  2
 PO9  Var_87   H24  C12  C11  C10    60.45  30.0  2
 PO9  Var_88   H25  C12  C11  C10   -55.27  30.0  2
 PO9  Var_89   H18  C9   C10  C11    58.62  30.0  1
 PO9  Var_90   H19  C9   C10  C11   -56.13  30.0  1
 PO9  Var_91   H26  C13  C12  C11    53.05  30.0  2
 PO9  Var_92   H27  C13  C12  C11   168.62  30.0  2
 PO9  Var_93   H28  C14  C13  C12   -65.78  30.0  3
 PO9  Var_94   H29  C14  C13  C12    49.58  30.0  3
 PO9  Var_95   H20  C10  C11  C12    56.07  30.0  2
 PO9  Var_96   H21  C10  C11  C12   -60.35  30.0  2
 PO9  Var_97   H22  C11  C12  C13    60.77  30.0  3
 PO9  Var_98   H23  C11  C12  C13   -54.66  30.0  3
 PO9  Var_99   H30  C15  C14  C13    42.93  30.0  1
 PO9  Var_100  H31  C15  C14  C13   159.64  30.0  1
 PO9  Var_101  H24  C12  C13  C14    53.62  30.0  3
 PO9  Var_102  H25  C12  C13  C14   169.18  30.0  3
 PO9  Var_103  H26  C13  C14  C15    50.68  30.0  2
 PO9  Var_104  H27  C13  C14  C15   -64.97  30.0  2
 PO9  Var_105  H28  C14  C15  C16   159.66  30.0  3
 PO9  Var_106  H29  C14  C15  C16    45.47  30.0  3
 PO9  Var_107  H33  C20  O21  C22   141.44  30.0  3
 PO9  Var_108  H34  C20  O21  C22    22.49  30.0  3
 PO9  Var_109  H37  C25  C24  C22   -68.27  30.0  3
 PO9  Var_110  H38  C25  C24  C22    47.77  30.0  3
 PO9  Var_111  H39  C26  C25  C24   -59.73  30.0  1
 PO9  Var_112  H40  C26  C25  C24    56.85  30.0  1
 PO9  Var_113  H41  C27  C26  C25   -64.48  30.0  3
 PO9  Var_114  H42  C27  C26  C25    50.41  30.0  3
 PO9  Var_115  H35  C24  C25  C26    47.11  30.0  1
 PO9  Var_116  H36  C24  C25  C26   -69.37  30.0  1
 PO9  Var_117  H43  C28  C27  C26   -64.99  30.0  3
 PO9  Var_118  H44  C28  C27  C26  -179.69  30.0  3
 PO9  Var_119  H37  C25  C26  C27    55.75  30.0  3
 PO9  Var_120  H38  C25  C26  C27   -59.49  30.0  3
 PO9  Var_121  H45  C29  C28  C27    38.04  30.0  2
 PO9  Var_122  H46  C29  C28  C27   -78.22  30.0  2
 PO9  Var_123  H47  C30  C29  C28  -178.90  30.0  3
 PO9  Var_124  H48  C30  C29  C28   -64.12  30.0  3
 PO9  Var_125  H39  C26  C27  C28    51.68  30.0  1
 PO9  Var_126  H40  C26  C27  C28   -65.41  30.0  1
 PO9  Var_127  H49  C31  C30  C29   -60.86  30.0  3
 PO9  Var_128  H41  C27  C28  C29   -64.05  30.0  2
 PO9  Var_129  H42  C27  C28  C29  -178.73  30.0  2
 PO9  Var_130  H43  C28  C29  C30   -78.00  30.0  3
 PO9  Var_131  H44  C28  C29  C30    37.92  30.0  3
 PO9  Var_132  H45  C29  C30  C31   176.66  30.0  1
 PO9  Var_133  H46  C29  C30  C31   -68.20  30.0  1
 PO9  Var_134  H51  C33  C32  C31   -12.97  30.0  1
 PO9  Var_135  H52  C33  C32  C31  -129.45  30.0  1
 PO9  Var_136  H53  C34  C33  C32   -73.69  30.0  3
 PO9  Var_137  H54  C34  C33  C32    41.55  30.0  3
 PO9  Var_138  H47  C30  C31  C32    -3.22  30.0  1
 PO9  Var_139  H48  C30  C31  C32  -118.97  30.0  1
 PO9  Var_140  H55  C35  C34  C33  -179.38  30.0  3
 PO9  Var_141  H56  C35  C34  C33   -64.38  30.0  3
 PO9  Var_142  H50  C32  C33  C34   -67.26  30.0  3
 PO9  Var_143  H57  C36  C35  C34   -59.87  30.0  3
 PO9  Var_144  H58  C36  C35  C34    56.42  30.0  3
 PO9  Var_145  H51  C33  C34  C35   -73.12  30.0  1
 PO9  Var_146  H52  C33  C34  C35    43.03  30.0  1
 PO9  Var_147  H59  C37  C36  C35   -60.39  30.0  3
 PO9  Var_148  H60  C37  C36  C35    55.02  30.0  3
 PO9  Var_149  H53  C34  C35  C36   -64.58  30.0  2
 PO9  Var_150  H54  C34  C35  C36   179.71  30.0  2
 PO9  Var_151  H61  C38  C37  C36   -56.50  30.0  3
 PO9  Var_152  H62  C38  C37  C36    59.19  30.0  3
 PO9  Var_153  H55  C35  C36  C37    56.26  30.0  1
 PO9  Var_154  H56  C35  C36  C37   -58.94  30.0  1
 PO9  Var_155  H63  C39  C38  C37   -58.76  30.0  3
 PO9  Var_156  H64  C39  C38  C37    56.81  30.0  3
 PO9  Var_157  H57  C36  C37  C38    54.79  30.0  2
 PO9  Var_158  H58  C36  C37  C38   -60.91  30.0  2
 PO9  Var_159  H65  C40  C39  C38   179.66  30.0  3
 PO9  Var_160  H66  C40  C39  C38   -60.18  30.0  3
 PO9  Var_161  H67  C40  C39  C38    59.49  30.0  3
 PO9  Var_162  H59  C37  C38  C39    58.75  30.0  1
 PO9  Var_163  H60  C37  C38  C39   -56.68  30.0  1
 PO9  Var_164  H61  C38  C39  C40    56.96  30.0  2
 PO9  Var_165  H62  C38  C39  C40   -58.63  30.0  2
 PO9  Var_166  H30  C15  C16  O17  -105.22  30.0  1
 PO9  Var_167  H31  C15  C16  O17   141.10  30.0  1
 PO9  Var_168  H30  C15  C16  O18    77.52  30.0  1
 PO9  Var_169  H31  C15  C16  O18   -36.15  30.0  1
 PO9  Var_170  H35  C24  C22  O21   -45.41  30.0  1
 PO9  Var_171  H36  C24  C22  O21    68.63  30.0  1
 PO9  Var_172  H35  C24  C22  O23   134.45  30.0  1
 PO9  Var_173  H36  C24  C22  O23  -111.51  30.0  1
 PO9  Var_174  H70  C47  O46  P43   -37.86  30.0  1
 PO9  Var_175  H71  C47  O46  P43  -155.20  30.0  1
 PO9  Var_176  H68  C41  O42  P43     1.67  30.0  1
 PO9  Var_177  H69  C41  O42  P43   120.55  30.0  1
 PO9  Var_178  H73  C49  O50  P51   -91.32  30.0  3
 PO9  Var_179  H74  C49  O50  P51    27.69  30.0  3
 PO9  Var_180  H50  C32  C31  H49    -0.14   0.0  2

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
 PO9  chir_01  C19  C41  C20  O18  negativ
 PO9  chir_02  C48  C49  O55  C47  positiv
 PO9  chir_03  P43  O45  O44  O42  both

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
 PO9  plan-1  C22  0.020
 PO9  plan-1  C24  0.020
 PO9  plan-1  O21  0.020
 PO9  plan-1  O23  0.020
 PO9  plan-2  C30  0.020
 PO9  plan-2  C31  0.020
 PO9  plan-2  C32  0.020
 PO9  plan-2  C33  0.020
 PO9  plan-2  H49  0.020
 PO9  plan-2  H50  0.020
 PO9  plan-3  C15  0.020
 PO9  plan-3  C16  0.020
 PO9  plan-3  O17  0.020
 PO9  plan-3  O18  0.020

