# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 00:15:55 2021
#   Inital geometry file: a 258 line input string
#   Ligand name: (2R)-3-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6Z)-tridec-6-enoyloxy]propyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCC\C=C/CCCCCC
#
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
 OZ2  OZ2  '(2R)-3-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6Z)-tridec-6-enoyloxy]propyl (9Z)-octadec-9-enoate'  ligand  117  48  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OZ2
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
 OZ2  P     P  P     0   1.462   7.1015  58.0604  33.9051
 OZ2  C1    C  C     0   0.604  10.9593  53.7504  33.2374
 OZ2  O1    O  O     0  -0.443  11.5526  54.7604  32.9579
 OZ2  C2    C  CH2   0  -0.590  11.5644  52.3736  33.2618
 OZ2  C3    C  CH2   0  -0.429  13.0381  52.3518  32.8906
 OZ2  C4    C  CH2   0  -0.416  13.6524  50.9675  33.0530
 OZ2  C5    C  CH2   0  -0.417  15.1440  50.9450  32.7448
 OZ2  C6    C  CH2   0  -0.413  15.7710  49.5707  32.9393
 OZ2  C7    C  CH2   0  -0.412  17.2622  49.5317  32.6306
 OZ2  C8    C  CH2   0  -0.491  17.8688  48.1474  32.8686
 OZ2  C9    C  C1    0  -0.217  19.3074  48.0637  32.4616
 OZ2  C10   C  C1    0  -0.207  20.3699  47.9632  33.2594
 OZ2  C11   C  CH2   0  -0.492  20.3853  47.9203  34.7561
 OZ2  C12   C  CH2   0  -0.424  21.2773  49.0051  35.3641
 OZ2  C13   C  CH2   0  -0.403  20.8402  50.4209  35.0131
 OZ2  C14   C  CH2   0  -0.414  21.6565  51.4906  35.7272
 OZ2  C15   C  CH2   0  -0.430  21.2370  52.9050  35.3445
 OZ2  C16   C  CH2   0  -0.424  22.0494  54.0100  36.0132
 OZ2  C17   C  CH2   0  -0.438  21.9501  54.0306  37.5352
 OZ2  C18   C  CH3   0  -0.659  22.6201  55.2511  38.1496
 OZ2  C1B   C  C     0   0.577  10.8891  55.7810  36.1328
 OZ2  O1B   O  O     0  -0.434  10.8598  56.8462  35.5758
 OZ2  C1G   C  CH2   0  -0.226   8.9806  54.9453  33.8148
 OZ2  O1G   O  O2    0  -0.464   9.6707  53.7190  33.5818
 OZ2  C2B   C  CH2   0  -0.547  12.0469  55.2780  36.9562
 OZ2  C2G   C  CH1   0  -0.020   8.7132  55.0694  35.3070
 OZ2  O2G   O  O2    0  -0.470   9.9033  54.8848  36.0842
 OZ2  C3B   C  CH2   0  -0.439  13.2951  55.0842  36.0926
 OZ2  C3G   C  CH2   0  -0.242   7.8636  56.2800  35.6743
 OZ2  O3G   O  O2    0  -0.564   8.1659  57.4603  34.9318
 OZ2  C4B   C  CH2   0  -0.416  14.4420  54.4505  36.8657
 OZ2  C5B   C  CH2   0  -0.505  15.6672  54.2106  35.9816
 OZ2  C6B   C  C1    0  -0.205  16.7765  53.5416  36.7303
 OZ2  C7B   C  C1    0  -0.209  17.9485  54.0718  37.0766
 OZ2  C8B   C  CH2   0  -0.517  18.4543  55.4498  36.7859
 OZ2  C9B   C  CH2   0  -0.419  18.6280  56.2921  38.0531
 OZ2  CB0   C  CH2   0  -0.406  17.3116  56.6127  38.7474
 OZ2  CB1   C  CH2   0  -0.402  17.4831  57.4802  39.9881
 OZ2  CB2   C  CH2   0  -0.418  16.1627  57.8264  40.6655
 OZ2  CB3   C  CH3   0  -0.661  16.3401  58.7002  41.8999
 OZ2  CG1   C  CH2   0  -0.186   4.5805  58.5958  34.5355
 OZ2  CG2   C  CH1   0  -0.025   3.9599  57.2459  34.8469
 OZ2  OG2   O  OH1   0  -0.668   4.1919  56.9742  36.2100
 OZ2  CG3   C  CH2   0  -0.180   2.4844  57.2289  34.4808
 OZ2  OG3   O  OH1   0  -0.671   1.8055  58.2436  35.1803
 OZ2  OP1   O  O     0  -0.706   6.6404  57.1457  32.8396
 OZ2  OP2   O  OH1   0  -0.719   7.8355  59.3934  33.4387
 OZ2  OP3   O  O2    0  -0.587   5.9729  58.6249  34.8749
 OZ2  H2    H  HCH2  0   0.272  11.4179  51.9673  34.2681
 OZ2  H2A   H  HCH2  0   0.282  10.9855  51.7236  32.5986
 OZ2  H3    H  HCH2  0   0.231  13.1697  52.6939  31.8605
 OZ2  H3A   H  HCH2  0   0.227  13.5858  53.0606  33.5183
 OZ2  H4    H  HCH2  0   0.213  13.4908  50.6162  34.0780
 OZ2  H4A   H  HCH2  0   0.216  13.1346  50.2540  32.4032
 OZ2  H5    H  HCH2  0   0.212  15.3087  51.2815  31.7155
 OZ2  H5A   H  HCH2  0   0.209  15.6568  51.6723  33.3851
 OZ2  H6    H  HCH2  0   0.210  15.6073  49.2414  33.9714
 OZ2  H6A   H  HCH2  0   0.211  15.2537  48.8421  32.3052
 OZ2  H7    H  HCH2  0   0.214  17.4287  49.8339  31.5913
 OZ2  H7A   H  HCH2  0   0.215  17.7883  50.2659  33.2498
 OZ2  H8    H  HCH2  0   0.229  17.7377  47.8751  33.9183
 OZ2  H8A   H  HCH2  0   0.226  17.2982  47.4122  32.2908
 OZ2  H9    H  H     0   0.226  19.4850  48.1011  31.3897
 OZ2  H10   H  H     0   0.224  21.3497  47.9168  32.7885
 OZ2  H11   H  HCH2  0   0.227  19.3747  48.0163  35.1587
 OZ2  H11A  H  HCH2  0   0.236  20.7564  46.9433  35.0839
 OZ2  H12   H  HCH2  0   0.219  21.2826  48.8852  36.4519
 OZ2  H12A  H  HCH2  0   0.211  22.3111  48.8518  35.0367
 OZ2  H13   H  HCH2  0   0.212  20.9106  50.5681  33.9306
 OZ2  H13A  H  HCH2  0   0.203  19.7804  50.5459  35.2640
 OZ2  H14   H  HCH2  0   0.212  21.5581  51.3505  36.8084
 OZ2  H14A  H  HCH2  0   0.205  22.7197  51.3537  35.4987
 OZ2  H15   H  HCH2  0   0.215  21.3134  53.0144  34.2578
 OZ2  H15A  H  HCH2  0   0.215  20.1770  53.0413  35.5868
 OZ2  H16   H  HCH2  0   0.212  23.1018  53.9234  35.7202
 OZ2  H16A  H  HCH2  0   0.214  21.7092  54.9771  35.6268
 OZ2  H17   H  HCH2  0   0.216  20.8951  54.0103  37.8287
 OZ2  H17A  H  HCH2  0   0.220  22.3932  53.1230  37.9534
 OZ2  H18   H  HCH3  0   0.225  22.5198  55.2595  39.2356
 OZ2  H18A  H  HCH3  0   0.217  23.6861  55.2780  37.9157
 OZ2  H18B  H  HCH3  0   0.215  22.1775  56.1741  37.7697
 OZ2  H1G   H  HCH2  0   0.263   9.5364  55.7911  33.4177
 OZ2  H1GA  H  HCH2  0   0.271   8.0267  54.8842  33.2911
 OZ2  H2B   H  HCH2  0   0.270  12.2510  56.0143  37.7375
 OZ2  H2BA  H  HCH2  0   0.257  11.7848  54.3413  37.4488
 OZ2  H2G   H  HCH1  0   0.286   8.1176  54.2069  35.6135
 OZ2  H3B   H  HCH2  0   0.232  13.0525  54.4480  35.2377
 OZ2  H3BA  H  HCH2  0   0.234  13.6096  56.0452  35.6787
 OZ2  H3G   H  HCH2  0   0.261   6.8197  55.9875  35.5347
 OZ2  H3GA  H  HCH2  0   0.280   7.9834  56.5082  36.7342
 OZ2  H4B   H  HCH2  0   0.228  14.7260  55.0892  37.7080
 OZ2  H4BA  H  HCH2  0   0.221  14.1110  53.5005  37.2975
 OZ2  H5B   H  HCH2  0   0.231  15.3716  53.5812  35.1336
 OZ2  H5BA  H  HCH2  0   0.231  15.9940  55.1611  35.5544
 OZ2  H6B   H  H     0   0.228  16.5731  52.5208  37.0433
 OZ2  H7B   H  H     0   0.227  18.6271  53.4494  37.6558
 OZ2  H8B   H  HCH2  0   0.245  19.4263  55.3681  36.2876
 OZ2  H8BA  H  HCH2  0   0.234  17.7961  55.9757  36.0907
 OZ2  H9B   H  HCH2  0   0.212  19.2945  55.7712  38.7497
 OZ2  H9BA  H  HCH2  0   0.219  19.1355  57.2240  37.7859
 OZ2  HB0   H  HCH2  0   0.203  16.6460  57.1183  38.0383
 OZ2  HB0A  H  HCH2  0   0.214  16.8066  55.6818  39.0228
 OZ2  HB1   H  HCH2  0   0.205  18.1332  56.9648  40.7040
 OZ2  HB1A  H  HCH2  0   0.205  18.0039  58.4053  39.7166
 OZ2  HB2   H  HCH2  0   0.209  15.5119  58.3351  39.9473
 OZ2  HB2A  H  HCH2  0   0.209  15.6445  56.9030  40.9431
 OZ2  HB3   H  HCH3  0   0.225  15.3821  58.9385  42.3637
 OZ2  HB3A  H  HCH3  0   0.215  16.9556  58.2021  42.6514
 OZ2  HB3B  H  HCH3  0   0.215  16.8289  59.6433  41.6483
 OZ2  HG1   H  HCH2  0   0.242   4.4257  58.8383  33.4819
 OZ2  HG1A  H  HCH2  0   0.259   4.1220  59.3842  35.1306
 OZ2  HG2   H  HCH1  0   0.226   4.4374  56.4894  34.2097
 OZ2  HOG2  H  HOH1  0   0.455   3.9620  56.0553  36.3775
 OZ2  HG3   H  HCH2  0   0.204   2.4000  57.3508  33.3926
 OZ2  HG3A  H  HCH2  0   0.215   2.0833  56.2331  34.7149
 OZ2  HOG3  H  HOH1  0   0.459   0.8793  58.2154  34.9257
 OZ2  HOP2  H  HOH1  0   0.504   8.3610  59.2988  32.6329

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
 OZ2  OP1  P     double  1.478  0.020  1.478
 OZ2  P    OP3   single  1.591  0.020  1.591
 OZ2  P    OP2   single  1.592  0.020  1.592
 OZ2  P    O3G   single  1.596  0.020  1.596
 OZ2  O1G  C1    single  1.334  0.020  1.334
 OZ2  C2   C1    single  1.504  0.020  1.504
 OZ2  C1   O1    double  1.204  0.020  1.204
 OZ2  C3   C2    single  1.520  0.020  1.520
 OZ2  C2   H2    single  0.970  0.020  1.090
 OZ2  C2   H2A   single  0.970  0.020  1.090
 OZ2  C3   C4    single  1.523  0.020  1.523
 OZ2  C3   H3    single  0.970  0.020  1.090
 OZ2  C3   H3A   single  0.970  0.020  1.090
 OZ2  C5   C4    single  1.523  0.020  1.523
 OZ2  C4   H4    single  0.970  0.020  1.090
 OZ2  C4   H4A   single  0.970  0.020  1.090
 OZ2  C5   C6    single  1.523  0.020  1.523
 OZ2  C5   H5    single  0.970  0.020  1.090
 OZ2  C5   H5A   single  0.970  0.020  1.090
 OZ2  C7   C6    single  1.523  0.020  1.523
 OZ2  C6   H6    single  0.970  0.020  1.090
 OZ2  C6   H6A   single  0.970  0.020  1.090
 OZ2  C7   C8    single  1.530  0.020  1.530
 OZ2  C7   H7    single  0.970  0.020  1.090
 OZ2  C7   H7A   single  0.970  0.020  1.090
 OZ2  C9   C8    single  1.497  0.020  1.497
 OZ2  C8   H8    single  0.970  0.020  1.090
 OZ2  C8   H8A   single  0.970  0.020  1.090
 OZ2  C9   C10   double  1.332  0.020  1.332
 OZ2  C9   H9    single  0.930  0.020  1.080
 OZ2  C10  C11   single  1.497  0.020  1.497
 OZ2  C10  H10   single  0.930  0.020  1.080
 OZ2  C11  C12   single  1.530  0.020  1.530
 OZ2  C11  H11   single  0.970  0.020  1.090
 OZ2  C11  H11A  single  0.970  0.020  1.090
 OZ2  C13  C12   single  1.523  0.020  1.523
 OZ2  C12  H12   single  0.970  0.020  1.090
 OZ2  C12  H12A  single  0.970  0.020  1.090
 OZ2  C13  C14   single  1.523  0.020  1.523
 OZ2  C13  H13   single  0.970  0.020  1.090
 OZ2  C13  H13A  single  0.970  0.020  1.090
 OZ2  C15  C14   single  1.524  0.020  1.524
 OZ2  C14  H14   single  0.970  0.020  1.090
 OZ2  C14  H14A  single  0.970  0.020  1.090
 OZ2  C15  C16   single  1.526  0.020  1.526
 OZ2  C15  H15   single  0.970  0.020  1.090
 OZ2  C15  H15A  single  0.970  0.020  1.090
 OZ2  C16  C17   single  1.525  0.020  1.525
 OZ2  C16  H16   single  0.970  0.020  1.090
 OZ2  C16  H16A  single  0.970  0.020  1.090
 OZ2  C17  C18   single  1.522  0.020  1.522
 OZ2  C17  H17   single  0.970  0.020  1.090
 OZ2  C17  H17A  single  0.970  0.020  1.090
 OZ2  C18  H18   single  0.970  0.020  1.090
 OZ2  C18  H18A  single  0.970  0.020  1.090
 OZ2  C18  H18B  single  0.970  0.020  1.090
 OZ2  O2G  C1B   single  1.333  0.020  1.333
 OZ2  C1B  O1B   double  1.202  0.020  1.202
 OZ2  C1B  C2B   single  1.507  0.020  1.507
 OZ2  O1G  C1G   single  1.426  0.020  1.426
 OZ2  C1G  C2G   single  1.521  0.020  1.521
 OZ2  C1G  H1G   single  0.970  0.020  1.090
 OZ2  C1G  H1GA  single  0.970  0.020  1.090
 OZ2  C3B  C2B   single  1.530  0.020  1.530
 OZ2  C2B  H2B   single  0.970  0.020  1.090
 OZ2  C2B  H2BA  single  0.970  0.020  1.090
 OZ2  C2G  C3G   single  1.524  0.020  1.524
 OZ2  C2G  O2G   single  1.433  0.020  1.433
 OZ2  C2G  H2G   single  0.970  0.020  1.090
 OZ2  C3B  C4B   single  1.521  0.020  1.521
 OZ2  C3B  H3B   single  0.970  0.020  1.090
 OZ2  C3B  H3BA  single  0.970  0.020  1.090
 OZ2  O3G  C3G   single  1.427  0.020  1.427
 OZ2  C3G  H3G   single  0.970  0.020  1.090
 OZ2  C3G  H3GA  single  0.970  0.020  1.090
 OZ2  C5B  C4B   single  1.530  0.020  1.530
 OZ2  C4B  H4B   single  0.970  0.020  1.090
 OZ2  C4B  H4BA  single  0.970  0.020  1.090
 OZ2  C5B  C6B   single  1.496  0.020  1.496
 OZ2  C5B  H5B   single  0.970  0.020  1.090
 OZ2  C5B  H5BA  single  0.970  0.020  1.090
 OZ2  C6B  C7B   double  1.332  0.020  1.332
 OZ2  C6B  H6B   single  0.930  0.020  1.080
 OZ2  C8B  C7B   single  1.496  0.020  1.496
 OZ2  C7B  H7B   single  0.930  0.020  1.080
 OZ2  C8B  C9B   single  1.532  0.020  1.532
 OZ2  C8B  H8B   single  0.970  0.020  1.090
 OZ2  C8B  H8BA  single  0.970  0.020  1.090
 OZ2  C9B  CB0   single  1.522  0.020  1.522
 OZ2  C9B  H9B   single  0.970  0.020  1.090
 OZ2  C9B  H9BA  single  0.970  0.020  1.090
 OZ2  CB0  CB1   single  1.524  0.020  1.524
 OZ2  CB0  HB0   single  0.970  0.020  1.090
 OZ2  CB0  HB0A  single  0.970  0.020  1.090
 OZ2  CB1  CB2   single  1.524  0.020  1.524
 OZ2  CB1  HB1   single  0.970  0.020  1.090
 OZ2  CB1  HB1A  single  0.970  0.020  1.090
 OZ2  CB2  CB3   single  1.523  0.020  1.523
 OZ2  CB2  HB2   single  0.970  0.020  1.090
 OZ2  CB2  HB2A  single  0.970  0.020  1.090
 OZ2  CB3  HB3   single  0.970  0.020  1.090
 OZ2  CB3  HB3A  single  0.970  0.020  1.090
 OZ2  CB3  HB3B  single  0.970  0.020  1.090
 OZ2  CG2  CG1   single  1.518  0.020  1.518
 OZ2  CG1  OP3   single  1.434  0.020  1.434
 OZ2  CG1  HG1   single  0.970  0.020  1.090
 OZ2  CG1  HG1A  single  0.970  0.020  1.090
 OZ2  CG3  CG2   single  1.520  0.020  1.520
 OZ2  OG2  CG2   single  1.409  0.020  1.409
 OZ2  CG2  HG2   single  0.970  0.020  1.090
 OZ2  OG2  HOG2  single  0.850  0.020  0.980
 OZ2  CG3  OG3   single  1.407  0.020  1.407
 OZ2  CG3  HG3   single  0.970  0.020  1.090
 OZ2  CG3  HG3A  single  0.970  0.020  1.090
 OZ2  OG3  HOG3  single  0.850  0.020  0.980
 OZ2  OP2  HOP2  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
 OZ2  OP3   P    OP2   102.03  3.000
 OZ2  OP2   P    OP1   116.81  3.000
 OZ2  OP3   P    OP1   115.95  3.000
 OZ2  OP2   P    O3G   101.30  3.000
 OZ2  OP3   P    O3G   102.38  3.000
 OZ2  OP1   P    O3G   116.04  3.000
 OZ2  O1G   C1   C2    111.28  3.000
 OZ2  C2    C1   O1    124.98  3.000
 OZ2  O1G   C1   O1    123.75  3.000
 OZ2  H2A   C2   H2    105.41  3.000
 OZ2  H2A   C2   C3    110.88  3.000
 OZ2  H2    C2   C3    110.42  3.000
 OZ2  H2A   C2   C1    108.72  3.000
 OZ2  H2    C2   C1    107.50  3.000
 OZ2  C3    C2   C1    113.53  3.000
 OZ2  H3A   C3   H3    106.12  3.000
 OZ2  H3A   C3   C4    109.01  3.000
 OZ2  H3    C3   C4    109.65  3.000
 OZ2  H3A   C3   C2    109.63  3.000
 OZ2  H3    C3   C2    110.02  3.000
 OZ2  C4    C3   C2    112.21  3.000
 OZ2  H4A   C4   H4    106.06  3.000
 OZ2  H4A   C4   C5    109.47  3.000
 OZ2  H4    C4   C5    109.21  3.000
 OZ2  H4A   C4   C3    109.76  3.000
 OZ2  H4    C4   C3    109.37  3.000
 OZ2  C5    C4   C3    112.75  3.000
 OZ2  H5A   C5   H5    105.94  3.000
 OZ2  H5A   C5   C6    109.36  3.000
 OZ2  H5    C5   C6    109.59  3.000
 OZ2  H5A   C5   C4    109.28  3.000
 OZ2  H5    C5   C4    109.44  3.000
 OZ2  C6    C5   C4    112.99  3.000
 OZ2  H6A   C6   H6    105.95  3.000
 OZ2  H6A   C6   C7    109.14  3.000
 OZ2  H6    C6   C7    109.23  3.000
 OZ2  H6A   C6   C5    109.38  3.000
 OZ2  H6    C6   C5    109.27  3.000
 OZ2  C7    C6   C5    113.59  3.000
 OZ2  H7A   C7   H7    106.17  3.000
 OZ2  H7A   C7   C8    109.16  3.000
 OZ2  H7    C7   C8    109.70  3.000
 OZ2  H7A   C7   C6    109.79  3.000
 OZ2  H7    C7   C6    109.52  3.000
 OZ2  C8    C7   C6    112.32  3.000
 OZ2  H8A   C8   H8    106.09  3.000
 OZ2  H8A   C8   C9    108.64  3.000
 OZ2  H8    C8   C9    111.26  3.000
 OZ2  H8A   C8   C7    108.58  3.000
 OZ2  H8    C8   C7    109.11  3.000
 OZ2  C9    C8   C7    112.91  3.000
 OZ2  H9    C9   C10   117.57  3.000
 OZ2  H9    C9   C8    115.02  3.000
 OZ2  C10   C9   C8    127.41  3.000
 OZ2  H10   C10  C11   114.97  3.000
 OZ2  H10   C10  C9    117.52  3.000
 OZ2  C11   C10  C9    127.51  3.000
 OZ2  H11A  C11  H11   106.36  3.000
 OZ2  H11A  C11  C12   108.41  3.000
 OZ2  H11   C11  C12   109.30  3.000
 OZ2  H11A  C11  C10   109.16  3.000
 OZ2  H11   C11  C10   110.88  3.000
 OZ2  C12   C11  C10   112.51  3.000
 OZ2  H12A  C12  H12   106.10  3.000
 OZ2  H12A  C12  C13   109.40  3.000
 OZ2  H12   C12  C13   109.41  3.000
 OZ2  H12A  C12  C11   109.40  3.000
 OZ2  H12   C12  C11   108.67  3.000
 OZ2  C13   C12  C11   113.59  3.000
 OZ2  H13A  C13  H13   105.85  3.000
 OZ2  H13A  C13  C14   109.31  3.000
 OZ2  H13   C13  C14   109.55  3.000
 OZ2  H13A  C13  C12   109.32  3.000
 OZ2  H13   C13  C12   109.55  3.000
 OZ2  C14   C13  C12   113.02  3.000
 OZ2  H14A  C14  H14   106.08  3.000
 OZ2  H14A  C14  C15   109.31  3.000
 OZ2  H14   C14  C15   110.01  3.000
 OZ2  H14A  C14  C13   109.53  3.000
 OZ2  H14   C14  C13   108.96  3.000
 OZ2  C15   C14  C13   112.73  3.000
 OZ2  H15A  C15  H15   105.94  3.000
 OZ2  H15A  C15  C16   109.15  3.000
 OZ2  H15   C15  C16   108.99  3.000
 OZ2  H15A  C15  C14   109.03  3.000
 OZ2  H15   C15  C14   108.83  3.000
 OZ2  C16   C15  C14   114.54  3.000
 OZ2  H16A  C16  H16   105.88  3.000
 OZ2  H16A  C16  C17   108.65  3.000
 OZ2  H16   C16  C17   109.29  3.000
 OZ2  H16A  C16  C15   108.62  3.000
 OZ2  H16   C16  C15   109.69  3.000
 OZ2  C17   C16  C15   114.36  3.000
 OZ2  H17A  C17  H17   105.81  3.000
 OZ2  H17A  C17  C18   109.45  3.000
 OZ2  H17   C17  C18   109.32  3.000
 OZ2  H17A  C17  C16   110.12  3.000
 OZ2  H17   C17  C16   109.26  3.000
 OZ2  C18   C17  C16   112.64  3.000
 OZ2  H18B  C18  H18A  107.48  3.000
 OZ2  H18B  C18  H18   107.62  3.000
 OZ2  H18A  C18  H18   107.63  3.000
 OZ2  H18B  C18  C17   111.04  3.000
 OZ2  H18A  C18  C17   111.29  3.000
 OZ2  H18   C18  C17   111.57  3.000
 OZ2  O2G   C1B  C2B   111.32  3.000
 OZ2  C2B   C1B  O1B   124.57  3.000
 OZ2  O2G   C1B  O1B   124.10  3.000
 OZ2  H1GA  C1G  H1G   108.39  3.000
 OZ2  H1GA  C1G  C2G   108.79  3.000
 OZ2  H1G   C1G  C2G   112.63  3.000
 OZ2  H1GA  C1G  O1G   107.26  3.000
 OZ2  H1G   C1G  O1G   111.21  3.000
 OZ2  C2G   C1G  O1G   108.39  3.000
 OZ2  C1G   O1G  C1    119.29  3.000
 OZ2  H2BA  C2B  H2B   107.50  3.000
 OZ2  H2BA  C2B  C3B   110.02  3.000
 OZ2  H2B   C2B  C3B   109.66  3.000
 OZ2  H2BA  C2B  C1B   110.42  3.000
 OZ2  H2B   C2B  C1B   108.01  3.000
 OZ2  C3B   C2B  C1B   111.14  3.000
 OZ2  H2G   C2G  C3G   104.81  3.000
 OZ2  H2G   C2G  O2G   101.48  3.000
 OZ2  C3G   C2G  O2G   115.76  3.000
 OZ2  H2G   C2G  C1G   107.87  3.000
 OZ2  O2G   C2G  C1G   112.05  3.000
 OZ2  C3G   C2G  C1G   113.54  3.000
 OZ2  C2G   O2G  C1B   123.17  3.000
 OZ2  H3BA  C3B  H3B   106.23  3.000
 OZ2  H3BA  C3B  C4B   109.99  3.000
 OZ2  H3B   C3B  C4B   108.81  3.000
 OZ2  H3BA  C3B  C2B   109.71  3.000
 OZ2  H3B   C3B  C2B   109.52  3.000
 OZ2  C4B   C3B  C2B   112.39  3.000
 OZ2  H3GA  C3G  H3G   106.56  3.000
 OZ2  H3GA  C3G  O3G   108.02  3.000
 OZ2  H3G   C3G  O3G   110.93  3.000
 OZ2  H3GA  C3G  C2G   109.83  3.000
 OZ2  H3G   C3G  C2G   106.81  3.000
 OZ2  O3G   C3G  C2G   114.43  3.000
 OZ2  C3G   O3G  P     120.30  3.000
 OZ2  H4BA  C4B  H4B   106.34  3.000
 OZ2  H4BA  C4B  C5B   109.51  3.000
 OZ2  H4B   C4B  C5B   109.18  3.000
 OZ2  H4BA  C4B  C3B   109.50  3.000
 OZ2  H4B   C4B  C3B   110.10  3.000
 OZ2  C5B   C4B  C3B   112.05  3.000
 OZ2  H5BA  C5B  H5B   106.13  3.000
 OZ2  H5BA  C5B  C6B   111.28  3.000
 OZ2  H5B   C5B  C6B   109.28  3.000
 OZ2  H5BA  C5B  C4B   109.22  3.000
 OZ2  H5B   C5B  C4B   108.72  3.000
 OZ2  C6B   C5B  C4B   112.01  3.000
 OZ2  H6B   C6B  C7B   117.62  3.000
 OZ2  H6B   C6B  C5B   115.16  3.000
 OZ2  C7B   C6B  C5B   127.19  3.000
 OZ2  H7B   C7B  C8B   114.80  3.000
 OZ2  H7B   C7B  C6B   117.35  3.000
 OZ2  C8B   C7B  C6B   127.83  3.000
 OZ2  H8BA  C8B  H8B   106.33  3.000
 OZ2  H8BA  C8B  C9B   109.27  3.000
 OZ2  H8B   C8B  C9B   108.47  3.000
 OZ2  H8BA  C8B  C7B   111.31  3.000
 OZ2  H8B   C8B  C7B   108.64  3.000
 OZ2  C9B   C8B  C7B   112.58  3.000
 OZ2  H9BA  C9B  H9B   106.14  3.000
 OZ2  H9BA  C9B  CB0   109.45  3.000
 OZ2  H9B   C9B  CB0   109.64  3.000
 OZ2  H9BA  C9B  C8B   108.60  3.000
 OZ2  H9B   C9B  C8B   109.48  3.000
 OZ2  CB0   C9B  C8B   113.27  3.000
 OZ2  HB0A  CB0  HB0   105.96  3.000
 OZ2  HB0A  CB0  CB1   109.35  3.000
 OZ2  HB0   CB0  CB1   109.43  3.000
 OZ2  HB0A  CB0  C9B   109.55  3.000
 OZ2  HB0   CB0  C9B   109.10  3.000
 OZ2  CB1   CB0  C9B   113.20  3.000
 OZ2  HB1A  CB1  HB1   106.08  3.000
 OZ2  HB1A  CB1  CB2   109.28  3.000
 OZ2  HB1   CB1  CB2   109.30  3.000
 OZ2  HB1A  CB1  CB0   109.41  3.000
 OZ2  HB1   CB1  CB0   109.33  3.000
 OZ2  CB2   CB1  CB0   113.19  3.000
 OZ2  HB2A  CB2  HB2   106.08  3.000
 OZ2  HB2A  CB2  CB3   109.49  3.000
 OZ2  HB2   CB2  CB3   109.54  3.000
 OZ2  HB2A  CB2  CB1   109.35  3.000
 OZ2  HB2   CB2  CB1   109.21  3.000
 OZ2  CB3   CB2  CB1   112.94  3.000
 OZ2  HB3B  CB3  HB3A  107.48  3.000
 OZ2  HB3B  CB3  HB3   107.61  3.000
 OZ2  HB3A  CB3  HB3   107.58  3.000
 OZ2  HB3B  CB3  CB2   111.17  3.000
 OZ2  HB3A  CB3  CB2   111.22  3.000
 OZ2  HB3   CB3  CB2   111.58  3.000
 OZ2  HG1A  CG1  HG1   107.87  3.000
 OZ2  HG1A  CG1  OP3   105.36  3.000
 OZ2  HG1   CG1  OP3   111.19  3.000
 OZ2  HG1A  CG1  CG2   111.07  3.000
 OZ2  HG1   CG1  CG2   109.72  3.000
 OZ2  OP3   CG1  CG2   111.51  3.000
 OZ2  HG2   CG2  CG3   105.93  3.000
 OZ2  HG2   CG2  OG2   110.90  3.000
 OZ2  CG3   CG2  OG2   112.99  3.000
 OZ2  HG2   CG2  CG1   108.41  3.000
 OZ2  OG2   CG2  CG1   107.61  3.000
 OZ2  CG3   CG2  CG1   110.93  3.000
 OZ2  HOG2  OG2  CG2   108.26  3.000
 OZ2  HG3A  CG3  HG3   106.48  3.000
 OZ2  HG3A  CG3  OG3   111.80  3.000
 OZ2  HG3   CG3  OG3   112.05  3.000
 OZ2  HG3A  CG3  CG2   108.25  3.000
 OZ2  HG3   CG3  CG2   108.18  3.000
 OZ2  OG3   CG3  CG2   109.90  3.000
 OZ2  HOG3  OG3  CG3   108.19  3.000
 OZ2  HOP2  OP2  P     114.40  3.000
 OZ2  CG1   OP3  P     122.50  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
 OZ2  Var_01  C11  C10  C9   C8     -0.52   0.0  2
 OZ2  Var_02  C8B  C7B  C6B  C5B    -1.13   0.0  2
 OZ2  Var_03  CG2  CG1  OP3  P      82.86  30.0  1
 OZ2  Var_04  C2G  C3G  O3G  P     112.97  30.0  3
 OZ2  Var_05  C2G  C1G  O1G  C1   -108.80  30.0  3
 OZ2  Var_06  C4   C3   C2   C1    174.55  30.0  1
 OZ2  Var_07  C3   C2   C1   O1     -0.10  30.0  3
 OZ2  Var_08  C5   C4   C3   C2   -177.40  30.0  3
 OZ2  Var_09  C6   C5   C4   C3    178.56  30.0  1
 OZ2  Var_10  C7   C6   C5   C4    179.82  30.0  3
 OZ2  Var_11  C8   C7   C6   C5    178.58  30.0  1
 OZ2  Var_12  C9   C8   C7   C6    175.22  30.0  3
 OZ2  Var_13  C10  C9   C8   C7    109.23  30.0  2
 OZ2  Var_14  C12  C11  C10  C9   -124.60  30.0  3
 OZ2  Var_15  C13  C12  C11  C10    60.79  30.0  3
 OZ2  Var_16  C14  C13  C12  C11   174.68  30.0  1
 OZ2  Var_17  C15  C14  C13  C12   178.55  30.0  3
 OZ2  Var_18  C16  C15  C14  C13  -178.71  30.0  1
 OZ2  Var_19  C17  C16  C15  C14   -61.82  30.0  3
 OZ2  Var_20  C18  C17  C16  C15  -172.38  30.0  3
 OZ2  Var_21  C4B  C3B  C2B  C1B  -174.47  30.0  1
 OZ2  Var_22  C3B  C2B  C1B  O1B   -64.22  30.0  3
 OZ2  Var_23  C5B  C4B  C3B  C2B   177.78  30.0  3
 OZ2  Var_24  C6B  C5B  C4B  C3B  -177.90  30.0  1
 OZ2  Var_25  OP1  P    O3G  C3G   -56.83  30.0  2
 OZ2  Var_26  C7B  C6B  C5B  C4B  -111.06  30.0  3
 OZ2  Var_27  C9B  C8B  C7B  C6B   114.14  30.0  2
 OZ2  Var_28  CB0  C9B  C8B  C7B   -66.47  30.0  3
 OZ2  Var_29  CB1  CB0  C9B  C8B  -178.54  30.0  3
 OZ2  Var_30  CB2  CB1  CB0  C9B   178.74  30.0  3
 OZ2  Var_31  CB3  CB2  CB1  CB0  -179.66  30.0  3
 OZ2  Var_32  H18  C18  C17  C16   178.75  30.0  3
 OZ2  Var_33  HB3  CB3  CB2  CB1   179.71  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
 OZ2  chir_02  C2G  C1G  C3G  O2G  positiv
 OZ2  chir_03  CG2  OG2  CG1  CG3  positiv
 OZ2  chir_04  P    OP3  OP2  O3G  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
 OZ2  plan-1  C1   0.020
 OZ2  plan-1  O1   0.020
 OZ2  plan-1  C2   0.020
 OZ2  plan-1  O1G  0.020
 OZ2  plan-2  C8   0.020
 OZ2  plan-2  C9   0.020
 OZ2  plan-2  C10  0.020
 OZ2  plan-2  C11  0.020
 OZ2  plan-2  H9   0.020
 OZ2  plan-2  H10  0.020
 OZ2  plan-3  C1B  0.020
 OZ2  plan-3  O1B  0.020
 OZ2  plan-3  C2B  0.020
 OZ2  plan-3  O2G  0.020
 OZ2  plan-4  C5B  0.020
 OZ2  plan-4  C6B  0.020
 OZ2  plan-4  C7B  0.020
 OZ2  plan-4  C8B  0.020
 OZ2  plan-4  H6B  0.020
 OZ2  plan-4  H7B  0.020

