# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:15:37 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: (19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC
#
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
 D3D  D3D  '(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate'  ligand  127  51  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D3D
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
 D3D  P    P  P      0   1.376   -1.5095   5.3880  -1.7635
 D3D  C1   C  CH2    0  -0.419  -17.3971  -5.1678   3.0567
 D3D  C2   C  CH2    0  -0.406  -15.9895  -4.6517   3.3322
 D3D  C3   C  CH2    0  -0.411  -15.3197  -4.0434   2.1069
 D3D  C4   C  CH2    0  -0.411  -13.9125  -3.5269   2.3821
 D3D  C5   C  CH2    0  -0.411  -13.2430  -2.9252   1.1531
 D3D  C6   C  CH2    0  -0.412  -11.8321  -2.4150   1.4212
 D3D  C7   C  CH2    0  -0.411  -11.1659  -1.8207   0.1869
 D3D  C8   C  CH2    0  -0.412   -9.7478  -1.3244   0.4426
 D3D  C9   C  CH2    0  -0.411   -9.0866  -0.7395  -0.7990
 D3D  C10  C  CH2    0  -0.412   -7.6579  -0.2666  -0.5605
 D3D  C11  C  CH2    0  -0.411   -7.0031   0.3077  -1.8107
 D3D  C12  C  CH2    0  -0.421   -5.5614   0.7464  -1.5908
 D3D  C13  C  CH2    0  -0.415   -4.9164   1.3094  -2.8517
 D3D  C14  C  CH2    0  -0.606   -3.4780   1.7309  -2.6030
 D3D  C15  C  C      0   0.619   -2.7881   2.3028  -3.8097
 D3D  C16  C  CH2    0  -0.187   -0.7036   3.0408  -4.6249
 D3D  C17  C  CH1    0  -0.036    0.6405   3.4515  -4.0636
 D3D  C18  C  CH2    0  -0.191    0.6181   4.6639  -3.1479
 D3D  C19  C  CH2    0  -0.160   -1.9482   4.2810   0.6025
 D3D  C20  C  CH1    0  -0.039   -2.6853   3.0986   1.2143
 D3D  C21  C  CH2    0  -0.159   -2.2841   2.9456   2.6727
 D3D  C23  C  CH2    0  -0.585    2.8547   0.9091  -2.5509
 D3D  C24  C  CH2    0  -0.418    4.3364   0.5700  -2.5516
 D3D  C25  C  CH2    0  -0.415    4.6324  -0.6355  -1.6680
 D3D  C26  C  CH2    0  -0.413    6.1094  -1.0063  -1.6311
 D3D  C27  C  CH2    0  -0.413    6.3984  -2.1844  -0.7093
 D3D  C28  C  CH2    0  -0.413    7.8764  -2.5444  -0.6305
 D3D  C29  C  CH2    0  -0.481    8.1501  -3.6987   0.3351
 D3D  C30  C  C1     0  -0.212    9.6022  -4.0499   0.4173
 D3D  C31  C  C1     0  -0.212   10.3548  -3.9212   1.5063
 D3D  C32  C  CH2    0  -0.479   11.8171  -4.2235   1.5956
 D3D  C33  C  CH2    0  -0.413   12.6477  -2.9750   1.8974
 D3D  C34  C  CH2    0  -0.413   14.1235  -3.2770   2.1237
 D3D  O9   O  O      0  -0.451    3.2923   2.8621  -3.8947
 D3D  C35  C  CH2    0  -0.411   14.9497  -2.0295   2.4124
 D3D  C36  C  CH2    0  -0.411   16.4189  -2.3270   2.6850
 D3D  C37  C  CH2    0  -0.406   17.2413  -1.0766   2.9716
 D3D  O8   O  O2     0  -0.467    1.1831   2.3087  -3.3915
 D3D  O2   O  O2     0  -0.620   -0.1666   4.4617  -1.9977
 D3D  O4   O  O      0  -0.784   -2.3088   5.4645  -3.0262
 D3D  O5   O  O2     0  -0.603   -2.3087   4.3827  -0.7569
 D3D  O7   O  OH1    0  -0.669   -2.8762   1.7796   3.1919
 D3D  O6   O  OH1    0  -0.652   -4.0806   3.1948   1.0506
 D3D  O3   O  OP    -1  -0.799   -1.1043   6.6328  -1.0324
 D3D  O    O  O      0  -0.467   -3.3271   2.5810  -4.8535
 D3D  C    C  CH3    0  -0.662  -18.0531  -5.7813   4.2859
 D3D  H4   H  HCH2   0   0.209  -18.0149  -4.3467   2.6792
 D3D  H3   H  HCH2   0   0.210  -17.3585  -5.9107   2.2542
 D3D  H5   H  HCH2   0   0.205  -16.0302  -3.9054   4.1335
 D3D  H6   H  HCH2   0   0.205  -15.3716  -5.4725   3.7142
 D3D  H7   H  HCH2   0   0.206  -15.2794  -4.7913   1.3072
 D3D  H8   H  HCH2   0   0.206  -15.9381  -3.2236   1.7239
 D3D  H10  H  HCH2   0   0.206  -13.9520  -2.7761   3.1791
 D3D  H9   H  HCH2   0   0.206  -13.2947  -4.3460   2.7675
 D3D  H12  H  HCH2   0   0.206  -13.2090  -3.6757   0.3556
 D3D  H11  H  HCH2   0   0.206  -13.8589  -2.1037   0.7699
 D3D  H13  H  HCH2   0   0.206  -11.8638  -1.6618   2.2163
 D3D  H14  H  HCH2   0   0.206  -11.2168  -3.2364   1.8057
 D3D  H15  H  HCH2   0   0.206  -11.1454  -2.5725  -0.6099
 D3D  H16  H  HCH2   0   0.206  -11.7769  -0.9938  -0.1926
 D3D  H18  H  HCH2   0   0.206   -9.7643  -0.5696   1.2366
 D3D  H17  H  HCH2   0   0.205   -9.1377  -2.1517   0.8228
 D3D  H19  H  HCH2   0   0.206   -9.0876  -1.4915  -1.5960
 D3D  H20  H  HCH2   0   0.206   -9.6892   0.0969  -1.1710
 D3D  H22  H  HCH2   0   0.207   -7.6512   0.4882   0.2335
 D3D  H21  H  HCH2   0   0.206   -7.0568  -1.1042  -0.1888
 D3D  H24  H  HCH2   0   0.206   -7.0336  -0.4416  -2.6095
 D3D  H23  H  HCH2   0   0.207   -7.5923   1.1587  -2.1702
 D3D  H25  H  HCH2   0   0.218   -5.5182   1.4974  -0.7947
 D3D  H26  H  HCH2   0   0.207   -4.9741  -0.1071  -1.2333
 D3D  H28  H  HCH2   0   0.218   -4.9545   0.5576  -3.6454
 D3D  H27  H  HCH2   0   0.219   -5.4999   2.1635  -3.2060
 D3D  H29  H  HCH2   0   0.298   -3.4322   2.4866  -1.8139
 D3D  H30  H  HCH2   0   0.255   -2.8895   0.8859  -2.2324
 D3D  H32  H  HCH2   0   0.244   -1.1910   3.9220  -5.0424
 D3D  H31  H  HCH2   0   0.248   -0.5618   2.3168  -5.4318
 D3D  H33  H  HCH1   0   0.262    1.2634   3.7203  -4.9228
 D3D  H35  H  HCH2   0   0.236    1.6425   4.8975  -2.8427
 D3D  H34  H  HCH2   0   0.223    0.2743   5.5108  -3.7507
 D3D  H38  H  HCH2   0   0.206   -2.2064   5.2014   1.1417
 D3D  H37  H  HCH2   0   0.209   -0.8707   4.1262   0.7268
 D3D  H39  H  HCH1   0   0.228   -2.3877   2.1932   0.6745
 D3D  H41  H  HCH2   0   0.199   -1.1886   2.9059   2.7353
 D3D  H42  H  HCH2   0   0.194   -2.5987   3.8419   3.2279
 D3D  H45  H  HCH2   0   0.274    2.5063   1.0796  -1.5264
 D3D  H44  H  HCH2   0   0.271    2.2648   0.0653  -2.9214
 D3D  H47  H  HCH2   0   0.224    4.6715   0.3675  -3.5726
 D3D  H46  H  HCH2   0   0.224    4.9142   1.4286  -2.1993
 D3D  H48  H  HCH2   0   0.212    4.2884  -0.4288  -0.6486
 D3D  H49  H  HCH2   0   0.212    4.0507  -1.4966  -2.0153
 D3D  H50  H  HCH2   0   0.210    6.4532  -1.2399  -2.6445
 D3D  H51  H  HCH2   0   0.208    6.6926  -0.1384  -1.3038
 D3D  H52  H  HCH2   0   0.209    6.0325  -1.9510   0.2968
 D3D  H53  H  HCH2   0   0.210    5.8283  -3.0582  -1.0440
 D3D  H54  H  HCH2   0   0.213    8.2457  -2.8050  -1.6280
 D3D  H55  H  HCH2   0   0.214    8.4497  -1.6684  -0.3104
 D3D  H56  H  HCH2   0   0.225    7.7768  -3.4350   1.3293
 D3D  H57  H  HCH2   0   0.223    7.5777  -4.5744   0.0085
 D3D  H58  H  H      0   0.225   10.0607  -4.4181  -0.4991
 D3D  H59  H  H      0   0.225    9.8930  -3.5439   2.4176
 D3D  H60  H  HCH2   0   0.223   11.9887  -4.9584   2.3902
 D3D  H61  H  HCH2   0   0.225   12.1641  -4.6829   0.6653
 D3D  H63  H  HCH2   0   0.215   12.5375  -2.2641   1.0723
 D3D  H62  H  HCH2   0   0.212   12.2417  -2.4776   2.7849
 D3D  H64  H  HCH2   0   0.208   14.2242  -3.9801   2.9578
 D3D  H65  H  HCH2   0   0.208   14.5313  -3.7878   1.2446
 D3D  H66  H  HCH2   0   0.207   14.8686  -1.3379   1.5668
 D3D  H67  H  HCH2   0   0.206   14.5223  -1.5052   3.2744
 D3D  H69  H  HCH2   0   0.206   16.4979  -3.0149   3.5340
 D3D  H68  H  HCH2   0   0.206   16.8486  -2.8547   1.8263
 D3D  H36  H  HCH2   0   0.206   17.1705  -0.3928   2.1183
 D3D  H71  H  HCH2   0   0.205   16.8045  -0.5429   3.8233
 D3D  H43  H  HOH1   0   0.455   -2.6455   1.7179   4.1228
 D3D  H40  H  HOH1   0   0.440   -4.3918   3.9781   1.5184
 D3D  H    H  HCH3   0   0.215  -18.1292  -5.0558   5.0981
 D3D  H1   H  HCH3   0   0.225  -19.0600  -6.1398   4.0685
 D3D  H2   H  HCH3   0   0.216  -17.4744  -6.6297   4.6562
 D3D  C38  C  CH2    0  -0.418   18.7078  -1.3701   3.2629
 D3D  C39  C  CH3    0  -0.662   19.5179  -0.1128   3.5486
 D3D  H70  H  HCH2   0   0.210   18.7773  -2.0532   4.1153
 D3D  H73  H  HCH2   0   0.209   19.1468  -1.9014   2.4127
 D3D  H74  H  HCH3   0   0.215   19.4815   0.5778   2.7043
 D3D  H75  H  HCH3   0   0.215   19.1321   0.4163   4.4222
 D3D  H76  H  HCH3   0   0.225   20.5661  -0.3453   3.7405
 D3D  C22  C  C      0   0.610    2.5011   2.1293  -3.3562
 D3D  O1   O  O2     0  -0.448   -1.4890   2.4559  -3.5946

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
 D3D  C9   C8   single  1.524  0.020  1.524
 D3D  C9   C10  single  1.524  0.020  1.524
 D3D  C8   C7   single  1.524  0.020  1.524
 D3D  C10  C11  single  1.524  0.020  1.524
 D3D  C11  C12  single  1.523  0.020  1.523
 D3D  C4   C3   single  1.524  0.020  1.524
 D3D  C4   C5   single  1.523  0.020  1.523
 D3D  C7   C6   single  1.523  0.020  1.523
 D3D  C6   C5   single  1.524  0.020  1.524
 D3D  C3   C2   single  1.523  0.020  1.523
 D3D  C2   C1   single  1.524  0.020  1.524
 D3D  C12  C13  single  1.524  0.020  1.524
 D3D  C13  C14  single  1.519  0.020  1.519
 D3D  C1   C    single  1.522  0.020  1.522
 D3D  C14  C15  single  1.503  0.020  1.503
 D3D  O    C15  double  1.207  0.020  1.207
 D3D  C15  O1   single  1.326  0.020  1.326
 D3D  O1   C16  single  1.421  0.020  1.421
 D3D  C16  C17  single  1.513  0.020  1.513
 D3D  O9   C22  double  1.205  0.020  1.205
 D3D  C17  O8   single  1.432  0.020  1.432
 D3D  C17  C18  single  1.520  0.020  1.520
 D3D  C22  O8   single  1.331  0.020  1.331
 D3D  C22  C23  single  1.504  0.020  1.504
 D3D  C24  C23  single  1.520  0.020  1.520
 D3D  C24  C25  single  1.524  0.020  1.524
 D3D  C25  C26  single  1.523  0.020  1.523
 D3D  C18  O2   single  1.407  0.020  1.407
 D3D  O4   P    deloc   1.496  0.020  1.496
 D3D  O2   P    single  1.648  0.020  1.648
 D3D  C26  C27  single  1.524  0.020  1.524
 D3D  C27  C28  single  1.523  0.020  1.523
 D3D  P    O5   single  1.632  0.020  1.632
 D3D  P    O3   deloc   1.499  0.020  1.499
 D3D  C19  O5   single  1.410  0.020  1.410
 D3D  C19  C20  single  1.522  0.020  1.522
 D3D  C21  C20  single  1.520  0.020  1.520
 D3D  C21  O7   single  1.407  0.020  1.407
 D3D  C28  C29  single  1.530  0.020  1.530
 D3D  C20  O6   single  1.408  0.020  1.408
 D3D  C29  C30  single  1.496  0.020  1.496
 D3D  C30  C31  double  1.330  0.020  1.330
 D3D  C31  C32  single  1.496  0.020  1.496
 D3D  C32  C33  single  1.530  0.020  1.530
 D3D  C33  C34  single  1.523  0.020  1.523
 D3D  C34  C35  single  1.524  0.020  1.524
 D3D  C35  C36  single  1.524  0.020  1.524
 D3D  C36  C37  single  1.524  0.020  1.524
 D3D  C1   H4   single  0.970  0.020  1.090
 D3D  C1   H3   single  0.970  0.020  1.090
 D3D  C2   H5   single  0.970  0.020  1.090
 D3D  C2   H6   single  0.970  0.020  1.090
 D3D  C3   H7   single  0.970  0.020  1.090
 D3D  C3   H8   single  0.970  0.020  1.090
 D3D  C4   H10  single  0.970  0.020  1.090
 D3D  C4   H9   single  0.970  0.020  1.090
 D3D  C5   H12  single  0.970  0.020  1.090
 D3D  C5   H11  single  0.970  0.020  1.090
 D3D  C6   H13  single  0.970  0.020  1.090
 D3D  C6   H14  single  0.970  0.020  1.090
 D3D  C7   H15  single  0.970  0.020  1.090
 D3D  C7   H16  single  0.970  0.020  1.090
 D3D  C8   H18  single  0.970  0.020  1.090
 D3D  C8   H17  single  0.970  0.020  1.090
 D3D  C9   H19  single  0.970  0.020  1.090
 D3D  C9   H20  single  0.970  0.020  1.090
 D3D  C10  H22  single  0.970  0.020  1.090
 D3D  C10  H21  single  0.970  0.020  1.090
 D3D  C11  H24  single  0.970  0.020  1.090
 D3D  C11  H23  single  0.970  0.020  1.090
 D3D  C12  H25  single  0.970  0.020  1.090
 D3D  C12  H26  single  0.970  0.020  1.090
 D3D  C13  H28  single  0.970  0.020  1.090
 D3D  C13  H27  single  0.970  0.020  1.090
 D3D  C14  H29  single  0.970  0.020  1.090
 D3D  C14  H30  single  0.970  0.020  1.090
 D3D  C16  H32  single  0.970  0.020  1.090
 D3D  C16  H31  single  0.970  0.020  1.090
 D3D  C17  H33  single  0.970  0.020  1.090
 D3D  C18  H35  single  0.970  0.020  1.090
 D3D  C18  H34  single  0.970  0.020  1.090
 D3D  C19  H38  single  0.970  0.020  1.090
 D3D  C19  H37  single  0.970  0.020  1.090
 D3D  C20  H39  single  0.970  0.020  1.090
 D3D  C21  H41  single  0.970  0.020  1.090
 D3D  C21  H42  single  0.970  0.020  1.090
 D3D  C23  H45  single  0.970  0.020  1.090
 D3D  C23  H44  single  0.970  0.020  1.090
 D3D  C24  H47  single  0.970  0.020  1.090
 D3D  C24  H46  single  0.970  0.020  1.090
 D3D  C25  H48  single  0.970  0.020  1.090
 D3D  C25  H49  single  0.970  0.020  1.090
 D3D  C26  H50  single  0.970  0.020  1.090
 D3D  C26  H51  single  0.970  0.020  1.090
 D3D  C27  H52  single  0.970  0.020  1.090
 D3D  C27  H53  single  0.970  0.020  1.090
 D3D  C28  H54  single  0.970  0.020  1.090
 D3D  C28  H55  single  0.970  0.020  1.090
 D3D  C29  H56  single  0.970  0.020  1.090
 D3D  C29  H57  single  0.970  0.020  1.090
 D3D  C30  H58  single  0.930  0.020  1.080
 D3D  C31  H59  single  0.930  0.020  1.080
 D3D  C32  H60  single  0.970  0.020  1.090
 D3D  C32  H61  single  0.970  0.020  1.090
 D3D  C33  H63  single  0.970  0.020  1.090
 D3D  C33  H62  single  0.970  0.020  1.090
 D3D  C34  H64  single  0.970  0.020  1.090
 D3D  C34  H65  single  0.970  0.020  1.090
 D3D  C35  H66  single  0.970  0.020  1.090
 D3D  C35  H67  single  0.970  0.020  1.090
 D3D  C36  H69  single  0.970  0.020  1.090
 D3D  C36  H68  single  0.970  0.020  1.090
 D3D  C37  H36  single  0.970  0.020  1.090
 D3D  C37  H71  single  0.970  0.020  1.090
 D3D  O7   H43  single  0.850  0.020  0.980
 D3D  O6   H40  single  0.850  0.020  0.980
 D3D  C    H    single  0.970  0.020  1.090
 D3D  C    H1   single  0.970  0.020  1.090
 D3D  C    H2   single  0.970  0.020  1.090
 D3D  C37  C38  single  1.524  0.020  1.524
 D3D  C38  C39  single  1.523  0.020  1.523
 D3D  C38  H70  single  0.970  0.020  1.090
 D3D  C38  H73  single  0.970  0.020  1.090
 D3D  C39  H74  single  0.970  0.020  1.090
 D3D  C39  H75  single  0.970  0.020  1.090
 D3D  C39  H76  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
 D3D  O3   P    O5   110.06  3.000
 D3D  O3   P    O4   120.89  3.000
 D3D  O5   P    O4   106.89  3.000
 D3D  O3   P    O2   108.40  3.000
 D3D  O5   P    O2    98.07  3.000
 D3D  O4   P    O2   110.12  3.000
 D3D  H3   C1   H4   106.03  3.000
 D3D  H3   C1   C    109.49  3.000
 D3D  H4   C1   C    109.73  3.000
 D3D  H3   C1   C2   109.26  3.000
 D3D  H4   C1   C2   109.24  3.000
 D3D  C    C1   C2   112.86  3.000
 D3D  H6   C2   H5   106.03  3.000
 D3D  H6   C2   C3   109.36  3.000
 D3D  H5   C2   C3   109.42  3.000
 D3D  H6   C2   C1   109.27  3.000
 D3D  H5   C2   C1   109.18  3.000
 D3D  C3   C2   C1   113.32  3.000
 D3D  H8   C3   H7   106.04  3.000
 D3D  H8   C3   C4   109.30  3.000
 D3D  H7   C3   C4   109.22  3.000
 D3D  H8   C3   C2   109.37  3.000
 D3D  H7   C3   C2   109.31  3.000
 D3D  C4   C3   C2   113.33  3.000
 D3D  H9   C4   H10  106.06  3.000
 D3D  H9   C4   C5   109.34  3.000
 D3D  H10  C4   C5   109.39  3.000
 D3D  H9   C4   C3   109.31  3.000
 D3D  H10  C4   C3   109.29  3.000
 D3D  C5   C4   C3   113.20  3.000
 D3D  H11  C5   H12  106.04  3.000
 D3D  H11  C5   C6   109.32  3.000
 D3D  H12  C5   C6   109.19  3.000
 D3D  H11  C5   C4   109.34  3.000
 D3D  H12  C5   C4   109.29  3.000
 D3D  C6   C5   C4   113.40  3.000
 D3D  H14  C6   H13  106.07  3.000
 D3D  H14  C6   C7   109.34  3.000
 D3D  H13  C6   C7   109.41  3.000
 D3D  H14  C6   C5   109.30  3.000
 D3D  H13  C6   C5   109.33  3.000
 D3D  C7   C6   C5   113.14  3.000
 D3D  H16  C7   H15  106.04  3.000
 D3D  H16  C7   C8   109.34  3.000
 D3D  H15  C7   C8   109.15  3.000
 D3D  H16  C7   C6   109.33  3.000
 D3D  H15  C7   C6   109.25  3.000
 D3D  C8   C7   C6   113.46  3.000
 D3D  H17  C8   H18  106.08  3.000
 D3D  H17  C8   C9   109.32  3.000
 D3D  H18  C8   C9   109.43  3.000
 D3D  H17  C8   C7   109.30  3.000
 D3D  H18  C8   C7   109.39  3.000
 D3D  C9   C8   C7   113.08  3.000
 D3D  H20  C9   H19  106.05  3.000
 D3D  H20  C9   C10  109.38  3.000
 D3D  H19  C9   C10  109.13  3.000
 D3D  H20  C9   C8   109.33  3.000
 D3D  H19  C9   C8   109.20  3.000
 D3D  C10  C9   C8   113.49  3.000
 D3D  H21  C10  H22  106.10  3.000
 D3D  H21  C10  C11  109.31  3.000
 D3D  H22  C10  C11  109.42  3.000
 D3D  H21  C10  C9   109.28  3.000
 D3D  H22  C10  C9   109.45  3.000
 D3D  C11  C10  C9   113.05  3.000
 D3D  H23  C11  H24  106.08  3.000
 D3D  H23  C11  C12  109.43  3.000
 D3D  H24  C11  C12  109.19  3.000
 D3D  H23  C11  C10  109.32  3.000
 D3D  H24  C11  C10  109.18  3.000
 D3D  C12  C11  C10  113.39  3.000
 D3D  H26  C12  H25  106.01  3.000
 D3D  H26  C12  C13  109.32  3.000
 D3D  H25  C12  C13  109.35  3.000
 D3D  H26  C12  C11  109.27  3.000
 D3D  H25  C12  C11  109.86  3.000
 D3D  C13  C12  C11  112.80  3.000
 D3D  H27  C13  H28  106.45  3.000
 D3D  H27  C13  C14  109.97  3.000
 D3D  H28  C13  C14  110.02  3.000
 D3D  H27  C13  C12  109.32  3.000
 D3D  H28  C13  C12  109.37  3.000
 D3D  C14  C13  C12  111.57  3.000
 D3D  H30  C14  H29  105.47  3.000
 D3D  H30  C14  C15  108.59  3.000
 D3D  H29  C14  C15  107.29  3.000
 D3D  H30  C14  C13  110.50  3.000
 D3D  H29  C14  C13  110.46  3.000
 D3D  C15  C14  C13  114.12  3.000
 D3D  O    C15  O1   123.45  3.000
 D3D  O1   C15  C14  111.31  3.000
 D3D  O    C15  C14  125.24  3.000
 D3D  H31  C16  H32  108.09  3.000
 D3D  H31  C16  O1   109.52  3.000
 D3D  H32  C16  O1   111.30  3.000
 D3D  H31  C16  C17  109.77  3.000
 D3D  H32  C16  C17  108.65  3.000
 D3D  O1   C16  C17  109.49  3.000
 D3D  H33  C17  O8   110.40  3.000
 D3D  H33  C17  C18  106.58  3.000
 D3D  O8   C17  C18  111.06  3.000
 D3D  H33  C17  C16  106.31  3.000
 D3D  C18  C17  C16  115.27  3.000
 D3D  O8   C17  C16  107.10  3.000
 D3D  H34  C18  H35  106.41  3.000
 D3D  H34  C18  O2   112.71  3.000
 D3D  H35  C18  O2   108.96  3.000
 D3D  H34  C18  C17  106.86  3.000
 D3D  H35  C18  C17  108.94  3.000
 D3D  O2   C18  C17  112.72  3.000
 D3D  H37  C19  H38  107.11  3.000
 D3D  H37  C19  O5   111.77  3.000
 D3D  H38  C19  O5   110.67  3.000
 D3D  H37  C19  C20  108.72  3.000
 D3D  H38  C19  C20  109.89  3.000
 D3D  O5   C19  C20  108.65  3.000
 D3D  H39  C20  O6   105.57  3.000
 D3D  H39  C20  C21  108.53  3.000
 D3D  O6   C20  C21  112.32  3.000
 D3D  H39  C20  C19  108.22  3.000
 D3D  O6   C20  C19  112.34  3.000
 D3D  C21  C20  C19  109.63  3.000
 D3D  H42  C21  H41  106.62  3.000
 D3D  H42  C21  O7   111.63  3.000
 D3D  H41  C21  O7   111.65  3.000
 D3D  H42  C21  C20  109.07  3.000
 D3D  H41  C21  C20  108.76  3.000
 D3D  O7   C21  C20  109.04  3.000
 D3D  H44  C23  H45  105.38  3.000
 D3D  H44  C23  C24  110.69  3.000
 D3D  H45  C23  C24  110.19  3.000
 D3D  H44  C23  C22  108.51  3.000
 D3D  H45  C23  C22  107.44  3.000
 D3D  C24  C23  C22  114.20  3.000
 D3D  H46  C24  H47  106.52  3.000
 D3D  H46  C24  C25  109.38  3.000
 D3D  H47  C24  C25  109.60  3.000
 D3D  H46  C24  C23  109.86  3.000
 D3D  H47  C24  C23  109.91  3.000
 D3D  C25  C24  C23  111.44  3.000
 D3D  H49  C25  H48  106.06  3.000
 D3D  H49  C25  C26  109.34  3.000
 D3D  H48  C25  C26  109.14  3.000
 D3D  H49  C25  C24  109.56  3.000
 D3D  H48  C25  C24  109.23  3.000
 D3D  C26  C25  C24  113.26  3.000
 D3D  H51  C26  H50  106.16  3.000
 D3D  H51  C26  C27  109.31  3.000
 D3D  H50  C26  C27  109.59  3.000
 D3D  H51  C26  C25  109.30  3.000
 D3D  H50  C26  C25  109.51  3.000
 D3D  C27  C26  C25  112.76  3.000
 D3D  H53  C27  H52  106.06  3.000
 D3D  H53  C27  C28  109.40  3.000
 D3D  H52  C27  C28  109.08  3.000
 D3D  H53  C27  C26  109.46  3.000
 D3D  H52  C27  C26  109.12  3.000
 D3D  C28  C27  C26  113.46  3.000
 D3D  H55  C28  H54  106.27  3.000
 D3D  H55  C28  C29  109.00  3.000
 D3D  H54  C28  C29  109.58  3.000
 D3D  H55  C28  C27  109.51  3.000
 D3D  H54  C28  C27  109.65  3.000
 D3D  C29  C28  C27  112.62  3.000
 D3D  H57  C29  H56  106.57  3.000
 D3D  H57  C29  C30  109.61  3.000
 D3D  H56  C29  C30  109.74  3.000
 D3D  H57  C29  C28  108.75  3.000
 D3D  H56  C29  C28  109.31  3.000
 D3D  C30  C29  C28  112.67  3.000
 D3D  H58  C30  C31  118.92  3.000
 D3D  H58  C30  C29  116.22  3.000
 D3D  C31  C30  C29  124.85  3.000
 D3D  H59  C31  C32  115.76  3.000
 D3D  H59  C31  C30  118.60  3.000
 D3D  C32  C31  C30  125.63  3.000
 D3D  H61  C32  H60  106.57  3.000
 D3D  H61  C32  C33  109.77  3.000
 D3D  H60  C32  C33  108.63  3.000
 D3D  H61  C32  C31  110.13  3.000
 D3D  H60  C32  C31  109.38  3.000
 D3D  C33  C32  C31  112.19  3.000
 D3D  H62  C33  H63  106.17  3.000
 D3D  H62  C33  C34  109.20  3.000
 D3D  H63  C33  C34  109.78  3.000
 D3D  H62  C33  C32  109.22  3.000
 D3D  H63  C33  C32  109.06  3.000
 D3D  C34  C33  C32  113.17  3.000
 D3D  H65  C34  H64  106.11  3.000
 D3D  H65  C34  C35  109.39  3.000
 D3D  H64  C34  C35  109.35  3.000
 D3D  H65  C34  C33  109.51  3.000
 D3D  H64  C34  C33  109.23  3.000
 D3D  C35  C34  C33  113.02  3.000
 D3D  H67  C35  H66  106.04  3.000
 D3D  H67  C35  C36  109.20  3.000
 D3D  H66  C35  C36  109.43  3.000
 D3D  H67  C35  C34  109.23  3.000
 D3D  H66  C35  C34  109.29  3.000
 D3D  C36  C35  C34  113.38  3.000
 D3D  H68  C36  H69  106.06  3.000
 D3D  H68  C36  C37  109.32  3.000
 D3D  H69  C36  C37  109.30  3.000
 D3D  H68  C36  C35  109.40  3.000
 D3D  H69  C36  C35  109.31  3.000
 D3D  C37  C36  C35  113.20  3.000
 D3D  C38  C37  H71  109.20  3.000
 D3D  C38  C37  H36  109.34  3.000
 D3D  H71  C37  H36  106.00  3.000
 D3D  C38  C37  C36  113.41  3.000
 D3D  H71  C37  C36  109.31  3.000
 D3D  H36  C37  C36  109.31  3.000
 D3D  C22  O8   C17  119.68  3.000
 D3D  C18  O2   P    119.33  3.000
 D3D  C19  O5   P    120.93  3.000
 D3D  H43  O7   C21  108.03  3.000
 D3D  H40  O6   C20  108.60  3.000
 D3D  H2   C    H1   107.55  3.000
 D3D  H2   C    H    107.52  3.000
 D3D  H1   C    H    107.60  3.000
 D3D  H2   C    C1   111.01  3.000
 D3D  H1   C    C1   111.68  3.000
 D3D  H    C    C1   111.28  3.000
 D3D  H73  C38  H70  106.05  3.000
 D3D  H73  C38  C39  109.46  3.000
 D3D  H70  C38  C39  109.60  3.000
 D3D  H73  C38  C37  109.33  3.000
 D3D  H70  C38  C37  109.28  3.000
 D3D  C39  C38  C37  112.89  3.000
 D3D  H76  C39  H75  107.59  3.000
 D3D  H76  C39  H74  107.64  3.000
 D3D  H75  C39  H74  107.49  3.000
 D3D  H76  C39  C38  111.61  3.000
 D3D  H75  C39  C38  111.24  3.000
 D3D  H74  C39  C38  111.07  3.000
 D3D  O8   C22  O9   123.80  3.000
 D3D  O8   C22  C23  110.88  3.000
 D3D  O9   C22  C23  125.31  3.000
 D3D  C16  O1   C15  118.12  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
 D3D  Var_01  C32  C31  C30  C29  -177.83   0.0  2
 D3D  Var_02  C17  C18  O2   P    -116.35  30.0  1
 D3D  Var_03  C20  C19  O5   P    -169.67  30.0  1
 D3D  Var_04  C4   C3   C2   C1    179.98  30.0  1
 D3D  Var_05  C5   C4   C3   C2    179.73  30.0  1
 D3D  Var_06  C6   C5   C4   C3   -179.64  30.0  3
 D3D  Var_07  C    C1   C2   C3    179.63  30.0  3
 D3D  Var_08  C7   C6   C5   C4    179.73  30.0  1
 D3D  Var_09  C8   C7   C6   C5   -179.26  30.0  1
 D3D  Var_10  C9   C8   C7   C6    179.65  30.0  1
 D3D  Var_11  C10  C9   C8   C7   -178.81  30.0  2
 D3D  Var_12  C11  C10  C9   C8    179.61  30.0  3
 D3D  Var_13  C12  C11  C10  C9   -178.36  30.0  3
 D3D  Var_14  C13  C12  C11  C10   179.60  30.0  3
 D3D  Var_15  C14  C13  C12  C11  -179.69  30.0  3
 D3D  Var_16  C15  C14  C13  C12  -179.68  30.0  3
 D3D  Var_17  O    C15  C14  C13     9.14  30.0  3
 D3D  Var_18  C17  C16  O1   C15   165.42  30.0  3
 D3D  Var_19  O9   C22  O8   C17    -2.07  30.0  1
 D3D  Var_20  O4   P    O2   C18    46.08  30.0  3
 D3D  Var_21  C25  C24  C23  C22   177.41  30.0  1
 D3D  Var_22  C26  C25  C24  C23  -179.61  30.0  3
 D3D  Var_23  C27  C26  C25  C24   178.14  30.0  3
 D3D  Var_24  C28  C27  C26  C25  -178.41  30.0  3
 D3D  Var_25  C29  C28  C27  C26   178.09  30.0  3
 D3D  Var_26  C30  C29  C28  C27  -179.78  30.0  3
 D3D  Var_27  C31  C30  C29  C28   115.40  30.0  3
 D3D  Var_28  C33  C32  C31  C30   115.82  30.0  3
 D3D  Var_29  C34  C33  C32  C31   174.55  30.0  3
 D3D  Var_30  C35  C34  C33  C32   179.52  30.0  3
 D3D  Var_31  C36  C35  C34  C33   178.12  30.0  3
 D3D  Var_32  C37  C36  C35  C34   179.94  30.0  3
 D3D  Var_33  C38  C37  C36  C35   179.24  30.0  3
 D3D  Var_34  C39  C38  C37  C36  -179.95  30.0  3
 D3D  Var_35  H    C    C1   C2     59.48  30.0  3
 D3D  Var_36  H74  C39  C38  C37   -59.08  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
 D3D  chir_02  C17  C16  O8   C18  positiv
 D3D  chir_03  C20  C19  C21  O6   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
 D3D  plan-1  C14  0.020
 D3D  plan-1  C15  0.020
 D3D  plan-1  O    0.020
 D3D  plan-1  O1   0.020
 D3D  plan-2  C23  0.020
 D3D  plan-2  O9   0.020
 D3D  plan-2  O8   0.020
 D3D  plan-2  C22  0.020
 D3D  plan-3  C29  0.020
 D3D  plan-3  C30  0.020
 D3D  plan-3  C31  0.020
 D3D  plan-3  C32  0.020
 D3D  plan-3  H58  0.020
 D3D  plan-3  H59  0.020

