# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 09:24:27 2021
#   Inital geometry file: a 279 line input string
#   Ligand name: (2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)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
 D39  D39  '(2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid'  ligand  128  52  .  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_D39
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
 D39  O3   O  O2    0  -0.579  106.1384  120.0297  102.6701
 D39  C4   C  CH2   0  -0.167  104.6749  123.4096  102.1640
 D39  C5   C  C     0   0.601  103.7917  125.5177  102.7737
 D39  O4   O  O2    0  -0.453  104.3838  124.3887  103.1524
 D39  C6   C  CH2   0  -0.566  103.3638  126.3499  103.9509
 D39  C7   C  CH2   0  -0.446  104.3582  126.4370  105.1084
 D39  C8   C  CH2   0  -0.421  103.8108  127.2340  106.2914
 D39  C9   C  CH2   0  -0.435  102.6390  126.5594  106.9947
 D39  O5   O  O     0  -0.453  103.5862  125.7939  101.6180
 D39  C10  C  CH2   0  -0.409  102.1464  127.3106  108.2257
 D39  O6   O  O2    0  -0.469  104.4567  121.8464  103.9569
 D39  C11  C  CH2   0  -0.429  100.9548  126.6241  108.8830
 D39  C12  C  CH2   0  -0.420  100.3702  127.3671  110.0805
 D39  C13  C  CH2   0  -0.416  101.3153  127.4878  111.2706
 D39  O7   O  O     0  -0.443  105.8125  122.6880  105.5308
 D39  C14  C  CH2   0  -0.416  100.6761  128.1853  112.4652
 D39  C15  C  CH2   0  -0.419  101.6162  128.3035  113.6596
 D39  N    N  NH2   0  -0.850  108.6789  116.2635  102.4088
 D39  C    C  CH1   0  -0.231  109.4856  117.1253  101.5448
 D39  O    O  O2    0  -0.594  107.8774  118.9322  101.2927
 D39  C1   C  CH2   0  -0.213  108.5940  117.9189  100.5926
 D39  C16  C  CH2   0  -0.425  101.0255  129.0516  114.8525
 D39  C17  C  CH2   0  -0.426   99.7979  128.3781  115.4585
 D39  C18  C  CH2   0  -0.413   99.3464  128.9911  116.7818
 D39  C19  C  CH2   0  -0.425   98.8902  130.4424  116.6790
 D39  C2   C  CH2   0  -0.156  105.4730  121.0646  101.9536
 D39  C20  C  CH3   0  -0.660   98.3883  130.9909  118.0079
 D39  C21  C  C     0   0.625  104.7634  122.1935  105.2102
 D39  C22  C  CH2   0  -0.598  103.6336  121.8825  106.1533
 D39  C23  C  CH2   0  -0.438  103.8498  122.4608  107.5439
 D39  C24  C  CH2   0  -0.421  102.7072  122.1714  108.5122
 D39  C25  C  CH2   0  -0.444  101.3471  122.6964  108.0613
 D39  C26  C  CH2   0  -0.425  100.3028  122.6384  109.1702
 D39  C27  C  CH2   0  -0.427   98.9336  123.1861  108.7786
 D39  C28  C  CH2   0  -0.494   98.2255  122.3714  107.6942
 D39  C29  C  C1    0  -0.210   96.8893  122.9465  107.3433
 D39  C3   C  CH1   0  -0.083  105.3176  122.2407  102.8900
 D39  C30  C  C1    0  -0.207   95.6945  122.3701  107.4698
 D39  C31  C  CH2   0  -0.494   95.3840  121.0021  107.9914
 D39  C32  C  CH2   0  -0.419   94.4349  121.0483  109.1917
 D39  C33  C  CH2   0  -0.428   94.0913  119.6763  109.7677
 D39  C34  C  CH2   0  -0.438   93.3367  118.7658  108.8057
 D39  C35  C  CH2   0  -0.425   92.9810  117.4016  109.3958
 D39  C36  C  CH2   0  -0.422   91.9995  117.4266  110.5660
 D39  C37  C  CH2   0  -0.423   90.6202  117.9688  110.2088
 D39  C38  C  CH3   0  -0.658   89.6425  117.9077  111.3743
 D39  C39  C  C     0   0.562  110.3476  118.1073  102.3199
 D39  O1   O  O     0  -0.719  105.4231  118.1855  100.9837
 D39  O2   O  OH1   0  -0.773  106.7148  117.6969  103.1941
 D39  O9   O  O     0  -0.437  111.1024  118.8650  101.7676
 D39  P    P  P     0   1.439  106.4380  118.6265  101.9663
 D39  H1   H  HCH2  0   0.257  105.3613  123.7993  101.4093
 D39  H2   H  HCH2  0   0.246  103.7544  123.0975  101.6626
 D39  H3   H  HCH2  0   0.261  103.1179  127.3474  103.5840
 D39  H4   H  HCH2  0   0.274  102.4218  125.9091  104.2958
 D39  H5   H  HCH2  0   0.231  104.6305  125.4368  105.4514
 D39  H6   H  HCH2  0   0.239  105.2804  126.9044  104.7545
 D39  H7   H  HCH2  0   0.226  104.6209  127.3795  107.0121
 D39  H8   H  HCH2  0   0.215  103.5155  128.2349  105.9588
 D39  H9   H  HCH2  0   0.213  101.8018  126.4361  106.3003
 D39  H10  H  HCH2  0   0.217  102.9359  125.5465  107.2905
 D39  H11  H  HCH2  0   0.214  102.9689  127.4069  108.9406
 D39  H12  H  HCH2  0   0.207  101.8653  128.3314  107.9434
 D39  H13  H  HCH2  0   0.214  100.1694  126.4955  108.1313
 D39  H14  H  HCH2  0   0.211  101.2425  125.6123  109.1907
 D39  H15  H  HCH2  0   0.206  100.0537  128.3679  109.7661
 D39  H16  H  HCH2  0   0.215   99.4600  126.8506  110.4029
 D39  H17  H  HCH2  0   0.204  101.6481  126.4874  111.5705
 D39  H18  H  HCH2  0   0.212  102.2194  128.0327  110.9802
 D39  H19  H  HCH2  0   0.204  100.3440  129.1858  112.1652
 D39  H20  H  HCH2  0   0.213   99.7712  127.6408  112.7533
 D39  H21  H  HOH1  0   0.491  110.7563  118.6813  104.0733
 D39  H22  H  HCH2  0   0.205  101.9222  127.3007  113.9783
 D39  H23  H  HCH2  0   0.214  102.5324  128.8112  113.3405
 D39  H25  H  HNH2  0   0.409  109.2492  115.8115  103.1155
 D39  H27  H  HCH1  0   0.320  110.1704  116.5359  100.9248
 D39  H28  H  HCH2  0   0.280  109.2111  118.4173   99.8476
 D39  H29  H  HCH2  0   0.267  107.9195  117.2414  100.0612
 D39  H30  H  HCH2  0   0.213  101.7946  129.1445  115.6270
 D39  H31  H  HCH2  0   0.211  100.7794  130.0735  114.5472
 D39  H32  H  HCH2  0   0.212   98.9658  128.4083  114.7485
 D39  H33  H  HCH2  0   0.213  100.0204  127.3178  115.6195
 D39  H34  H  HCH2  0   0.214   98.5270  128.3911  117.1916
 D39  H35  H  HCH2  0   0.205  100.1641  128.9221  117.5086
 D39  H36  H  HCH2  0   0.217   99.7120  131.0658  116.3157
 D39  H37  H  HCH2  0   0.209   98.0967  130.5199  115.9283
 D39  H38  H  HCH2  0   0.251  106.0581  121.3790  101.0849
 D39  H39  H  HCH2  0   0.250  104.4970  120.7228  101.6007
 D39  H40  H  HCH3  0   0.225   98.0650  132.0288  117.9197
 D39  H41  H  HCH3  0   0.215   97.5407  130.4102  118.3767
 D39  H42  H  HCH3  0   0.215   99.1685  130.9517  118.7702
 D39  H43  H  HCH2  0   0.271  102.7091  122.2569  105.7061
 D39  H44  H  HCH2  0   0.279  103.5149  120.7943  106.1999
 D39  H45  H  HCH2  0   0.238  104.7792  122.0683  107.9618
 D39  H46  H  HCH2  0   0.227  103.9866  123.5437  107.4675
 D39  H47  H  HCH2  0   0.216  102.6385  121.0935  108.6930
 D39  H48  H  HCH2  0   0.222  102.9614  122.6229  109.4762
 D39  H49  H  HCH2  0   0.213  101.4498  123.7331  107.7201
 D39  H50  H  HCH2  0   0.226  101.0009  122.1274  107.1940
 D39  H51  H  HCH2  0   0.213  100.1955  121.6037  109.5150
 D39  H52  H  HCH2  0   0.218  100.6726  123.2054  110.0311
 D39  H53  H  HCH2  0   0.217   99.0404  124.2242  108.4454
 D39  H54  H  HCH2  0   0.225   98.2938  123.2178  109.6649
 D39  H55  H  HCH2  0   0.227   98.1357  121.3341  108.0251
 D39  H56  H  HCH2  0   0.232   98.8467  122.3512  106.7927
 D39  H57  H  H     0   0.225   96.9165  123.9604  106.9504
 D39  H58  H  HCH1  0   0.276  106.2962  122.5351  103.2749
 D39  H59  H  H     0   0.225   94.8253  122.9506  107.1686
 D39  H60  H  HCH2  0   0.232   94.9210  120.4214  107.1872
 D39  H61  H  HCH2  0   0.227   96.2947  120.4666  108.2697
 D39  H62  H  HCH2  0   0.224   94.8922  121.6589  109.9755
 D39  H63  H  HCH2  0   0.211   93.5117  121.5632  108.9036
 D39  H64  H  HCH2  0   0.224   93.4958  119.8241  110.6733
 D39  H65  H  HCH2  0   0.207   95.0114  119.1764  110.0914
 D39  H66  H  HCH2  0   0.225   93.9393  118.5995  107.9087
 D39  H67  H  HCH2  0   0.211   92.4312  119.2768  108.4622
 D39  H68  H  HCH2  0   0.215   92.5634  116.7731  108.6022
 D39  H69  H  HCH2  0   0.215   93.9038  116.9065  109.7162
 D39  H70  H  HCH2  0   0.216   91.8888  116.4063  110.9478
 D39  H71  H  HCH2  0   0.210   92.4134  118.0079  111.3964
 D39  H72  H  HCH2  0   0.214   90.7029  119.0031  109.8637
 D39  H73  H  HCH2  0   0.209   90.2199  117.4006  109.3629
 D39  H74  H  HCH3  0   0.225   88.6658  118.3077  111.0995
 D39  H75  H  HCH3  0   0.215   89.4955  116.8810  111.7148
 D39  H76  H  HCH3  0   0.215   90.0069  118.4855  112.2262
 D39  H77  H  HOH1  0   0.502  107.5206  117.0349  103.0013
 D39  H24  H  HNH2  0   0.407  108.2883  115.5100  101.8514
 D39  O8   O  OH1   0  -0.577  110.1827  118.0391  103.6268

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
 D39  N    C    single  1.463  0.020  1.463
 D39  O9   C39  double  1.204  0.020  1.204
 D39  C    C39  single  1.519  0.020  1.519
 D39  C    C1   single  1.527  0.020  1.527
 D39  C39  O8   single  1.319  0.020  1.319
 D39  C1   O    single  1.425  0.020  1.425
 D39  O    P    single  1.618  0.020  1.618
 D39  O1   P    double  1.480  0.020  1.480
 D39  O5   C5   double  1.206  0.020  1.206
 D39  C2   O3   single  1.424  0.020  1.424
 D39  C2   C3   single  1.511  0.020  1.511
 D39  P    O3   single  1.598  0.020  1.598
 D39  P    O2   single  1.565  0.020  1.565
 D39  C4   C3   single  1.519  0.020  1.519
 D39  C4   O4   single  1.421  0.020  1.421
 D39  C5   O4   single  1.330  0.020  1.330
 D39  C5   C6   single  1.504  0.020  1.504
 D39  C3   O6   single  1.426  0.020  1.426
 D39  O6   C21  single  1.336  0.020  1.336
 D39  C6   C7   single  1.528  0.020  1.528
 D39  C21  C22  single  1.504  0.020  1.504
 D39  C21  O7   double  1.203  0.020  1.203
 D39  C22  C23  single  1.521  0.020  1.521
 D39  C7   C8   single  1.528  0.020  1.528
 D39  C8   C9   single  1.524  0.020  1.524
 D39  C23  C24  single  1.525  0.020  1.525
 D39  C24  C25  single  1.526  0.020  1.526
 D39  C9   C10  single  1.524  0.020  1.524
 D39  C25  C26  single  1.524  0.020  1.524
 D39  C10  C11  single  1.524  0.020  1.524
 D39  C28  C29  single  1.496  0.020  1.496
 D39  C28  C27  single  1.530  0.020  1.530
 D39  C26  C27  single  1.526  0.020  1.526
 D39  C11  C12  single  1.526  0.020  1.526
 D39  C29  C30  double  1.333  0.020  1.333
 D39  C12  C13  single  1.525  0.020  1.525
 D39  C13  C14  single  1.524  0.020  1.524
 D39  C35  C34  single  1.528  0.020  1.528
 D39  C35  C36  single  1.528  0.020  1.528
 D39  C30  C31  single  1.497  0.020  1.497
 D39  C34  C33  single  1.524  0.020  1.524
 D39  C31  C32  single  1.531  0.020  1.531
 D39  C15  C14  single  1.525  0.020  1.525
 D39  C15  C16  single  1.527  0.020  1.527
 D39  C36  C37  single  1.524  0.020  1.524
 D39  C33  C32  single  1.527  0.020  1.527
 D39  C37  C38  single  1.523  0.020  1.523
 D39  C16  C17  single  1.526  0.020  1.526
 D39  C17  C18  single  1.527  0.020  1.527
 D39  C19  C18  single  1.525  0.020  1.525
 D39  C19  C20  single  1.523  0.020  1.523
 D39  C4   H1   single  0.970  0.020  1.090
 D39  C4   H2   single  0.970  0.020  1.090
 D39  C6   H3   single  0.970  0.020  1.090
 D39  C6   H4   single  0.970  0.020  1.090
 D39  C7   H5   single  0.970  0.020  1.090
 D39  C7   H6   single  0.970  0.020  1.090
 D39  C8   H7   single  0.970  0.020  1.090
 D39  C8   H8   single  0.970  0.020  1.090
 D39  C9   H9   single  0.970  0.020  1.090
 D39  C9   H10  single  0.970  0.020  1.090
 D39  C10  H11  single  0.970  0.020  1.090
 D39  C10  H12  single  0.970  0.020  1.090
 D39  C11  H13  single  0.970  0.020  1.090
 D39  C11  H14  single  0.970  0.020  1.090
 D39  C12  H15  single  0.970  0.020  1.090
 D39  C12  H16  single  0.970  0.020  1.090
 D39  C13  H17  single  0.970  0.020  1.090
 D39  C13  H18  single  0.970  0.020  1.090
 D39  C14  H19  single  0.970  0.020  1.090
 D39  C14  H20  single  0.970  0.020  1.090
 D39  O8   H21  single  0.850  0.020  0.980
 D39  C15  H22  single  0.970  0.020  1.090
 D39  C15  H23  single  0.970  0.020  1.090
 D39  N    H24  single  0.890  0.020  1.040
 D39  N    H25  single  0.890  0.020  1.040
 D39  C    H27  single  0.970  0.020  1.090
 D39  C1   H28  single  0.970  0.020  1.090
 D39  C1   H29  single  0.970  0.020  1.090
 D39  C16  H30  single  0.970  0.020  1.090
 D39  C16  H31  single  0.970  0.020  1.090
 D39  C17  H32  single  0.970  0.020  1.090
 D39  C17  H33  single  0.970  0.020  1.090
 D39  C18  H34  single  0.970  0.020  1.090
 D39  C18  H35  single  0.970  0.020  1.090
 D39  C19  H36  single  0.970  0.020  1.090
 D39  C19  H37  single  0.970  0.020  1.090
 D39  C2   H38  single  0.970  0.020  1.090
 D39  C2   H39  single  0.970  0.020  1.090
 D39  C20  H40  single  0.970  0.020  1.090
 D39  C20  H41  single  0.970  0.020  1.090
 D39  C20  H42  single  0.970  0.020  1.090
 D39  C22  H43  single  0.970  0.020  1.090
 D39  C22  H44  single  0.970  0.020  1.090
 D39  C23  H45  single  0.970  0.020  1.090
 D39  C23  H46  single  0.970  0.020  1.090
 D39  C24  H47  single  0.970  0.020  1.090
 D39  C24  H48  single  0.970  0.020  1.090
 D39  C25  H49  single  0.970  0.020  1.090
 D39  C25  H50  single  0.970  0.020  1.090
 D39  C26  H51  single  0.970  0.020  1.090
 D39  C26  H52  single  0.970  0.020  1.090
 D39  C27  H53  single  0.970  0.020  1.090
 D39  C27  H54  single  0.970  0.020  1.090
 D39  C28  H55  single  0.970  0.020  1.090
 D39  C28  H56  single  0.970  0.020  1.090
 D39  C29  H57  single  0.930  0.020  1.080
 D39  C3   H58  single  0.970  0.020  1.090
 D39  C30  H59  single  0.930  0.020  1.080
 D39  C31  H60  single  0.970  0.020  1.090
 D39  C31  H61  single  0.970  0.020  1.090
 D39  C32  H62  single  0.970  0.020  1.090
 D39  C32  H63  single  0.970  0.020  1.090
 D39  C33  H64  single  0.970  0.020  1.090
 D39  C33  H65  single  0.970  0.020  1.090
 D39  C34  H66  single  0.970  0.020  1.090
 D39  C34  H67  single  0.970  0.020  1.090
 D39  C35  H68  single  0.970  0.020  1.090
 D39  C35  H69  single  0.970  0.020  1.090
 D39  C36  H70  single  0.970  0.020  1.090
 D39  C36  H71  single  0.970  0.020  1.090
 D39  C37  H72  single  0.970  0.020  1.090
 D39  C37  H73  single  0.970  0.020  1.090
 D39  C38  H74  single  0.970  0.020  1.090
 D39  C38  H75  single  0.970  0.020  1.090
 D39  C38  H76  single  0.970  0.020  1.090
 D39  O2   H77  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
 D39  P    O3   C2   120.28  3.000
 D39  H2   C4   H1   108.30  3.000
 D39  H2   C4   C3   110.84  3.000
 D39  H1   C4   C3   109.82  3.000
 D39  H2   C4   O4   110.06  3.000
 D39  H1   C4   O4   111.31  3.000
 D39  C3   C4   O4   106.53  3.000
 D39  O5   C5   C6   125.10  3.000
 D39  C6   C5   O4   111.93  3.000
 D39  O5   C5   O4   122.91  3.000
 D39  C5   O4   C4   118.55  3.000
 D39  H4   C6   H3   106.26  3.000
 D39  H4   C6   C7   110.11  3.000
 D39  H3   C6   C7   110.44  3.000
 D39  H4   C6   C5   105.57  3.000
 D39  H3   C6   C5   107.87  3.000
 D39  C7   C6   C5   116.06  3.000
 D39  H6   C7   H5   106.44  3.000
 D39  H6   C7   C8   109.27  3.000
 D39  H5   C7   C8   108.91  3.000
 D39  H6   C7   C6   109.16  3.000
 D39  H5   C7   C6   110.36  3.000
 D39  C8   C7   C6   112.52  3.000
 D39  H8   C8   H7   106.15  3.000
 D39  H8   C8   C9   109.72  3.000
 D39  H7   C8   C9   108.92  3.000
 D39  H8   C8   C7   109.77  3.000
 D39  H7   C8   C7   108.31  3.000
 D39  C9   C8   C7   113.69  3.000
 D39  H10  C9   H9   105.92  3.000
 D39  H10  C9   C10  108.97  3.000
 D39  H9   C9   C10  108.71  3.000
 D39  H10  C9   C8   108.99  3.000
 D39  H9   C9   C8   110.19  3.000
 D39  C10  C9   C8   113.77  3.000
 D39  H12  C10  H11  106.22  3.000
 D39  H12  C10  C11  109.28  3.000
 D39  H11  C10  C11  110.21  3.000
 D39  H12  C10  C9   109.52  3.000
 D39  H11  C10  C9   109.16  3.000
 D39  C11  C10  C9   112.27  3.000
 D39  C3   O6   C21  119.42  3.000
 D39  H14  C11  H13  105.82  3.000
 D39  H14  C11  C12  109.26  3.000
 D39  H13  C11  C12  108.74  3.000
 D39  H14  C11  C10  109.37  3.000
 D39  H13  C11  C10  108.52  3.000
 D39  C12  C11  C10  114.75  3.000
 D39  H16  C12  H15  105.97  3.000
 D39  H16  C12  C13  108.83  3.000
 D39  H15  C12  C13  109.32  3.000
 D39  H16  C12  C11  108.66  3.000
 D39  H15  C12  C11  109.28  3.000
 D39  C13  C12  C11  114.44  3.000
 D39  H18  C13  H17  106.03  3.000
 D39  H18  C13  C14  109.05  3.000
 D39  H17  C13  C14  109.31  3.000
 D39  H18  C13  C12  110.13  3.000
 D39  H17  C13  C12  109.24  3.000
 D39  C14  C13  C12  112.84  3.000
 D39  H20  C14  H19  106.00  3.000
 D39  H20  C14  C15  110.00  3.000
 D39  H19  C14  C15  109.30  3.000
 D39  H20  C14  C13  108.99  3.000
 D39  H19  C14  C13  109.29  3.000
 D39  C15  C14  C13  113.02  3.000
 D39  H23  C15  H22  105.99  3.000
 D39  H23  C15  C16  108.92  3.000
 D39  H22  C15  C16  109.22  3.000
 D39  H23  C15  C14  108.87  3.000
 D39  H22  C15  C14  109.22  3.000
 D39  C16  C15  C14  114.30  3.000
 D39  H25  N    H24  105.55  3.000
 D39  H25  N    C    111.35  3.000
 D39  H24  N    C    108.97  3.000
 D39  H27  C    C39  106.36  3.000
 D39  H27  C    C1   106.96  3.000
 D39  C39  C    C1   108.27  3.000
 D39  H27  C    N    111.22  3.000
 D39  C1   C    N    110.64  3.000
 D39  C39  C    N    113.10  3.000
 D39  P    O    C1   121.16  3.000
 D39  H29  C1   H28  107.51  3.000
 D39  H29  C1   O    111.65  3.000
 D39  H28  C1   O    107.21  3.000
 D39  H29  C1   C    109.95  3.000
 D39  H28  C1   C    109.50  3.000
 D39  O    C1   C    110.91  3.000
 D39  H31  C16  H30  106.01  3.000
 D39  H31  C16  C17  110.00  3.000
 D39  H30  C16  C17  108.75  3.000
 D39  H31  C16  C15  109.06  3.000
 D39  H30  C16  C15  108.80  3.000
 D39  C17  C16  C15  113.91  3.000
 D39  H33  C17  H32  106.06  3.000
 D39  H33  C17  C18  108.75  3.000
 D39  H32  C17  C18  109.06  3.000
 D39  H33  C17  C16  108.80  3.000
 D39  H32  C17  C16  109.99  3.000
 D39  C18  C17  C16  113.89  3.000
 D39  H35  C18  H34  105.99  3.000
 D39  H35  C18  C19  109.14  3.000
 D39  H34  C18  C19  108.83  3.000
 D39  H35  C18  C17  109.20  3.000
 D39  H34  C18  C17  109.00  3.000
 D39  C19  C18  C17  114.35  3.000
 D39  H37  C19  H36  106.05  3.000
 D39  H37  C19  C20  109.51  3.000
 D39  H36  C19  C20  109.40  3.000
 D39  H37  C19  C18  109.29  3.000
 D39  H36  C19  C18  109.88  3.000
 D39  C20  C19  C18  112.49  3.000
 D39  H39  C2   H38  108.14  3.000
 D39  H39  C2   C3   110.59  3.000
 D39  H38  C2   C3   108.87  3.000
 D39  H39  C2   O3   110.65  3.000
 D39  H38  C2   O3   111.02  3.000
 D39  C3   C2   O3   107.57  3.000
 D39  H42  C20  H41  107.45  3.000
 D39  H42  C20  H40  107.61  3.000
 D39  H41  C20  H40  107.66  3.000
 D39  H42  C20  C19  111.16  3.000
 D39  H41  C20  C19  111.05  3.000
 D39  H40  C20  C19  111.71  3.000
 D39  C22  C21  O7   124.94  3.000
 D39  O7   C21  O6   123.84  3.000
 D39  C22  C21  O6   111.22  3.000
 D39  H44  C22  H43  105.42  3.000
 D39  H44  C22  C23  110.74  3.000
 D39  H43  C22  C23  111.34  3.000
 D39  H44  C22  C21  108.26  3.000
 D39  H43  C22  C21  107.94  3.000
 D39  C23  C22  C21  112.81  3.000
 D39  H46  C23  H45  106.03  3.000
 D39  H46  C23  C24  109.01  3.000
 D39  H45  C23  C24  109.05  3.000
 D39  H46  C23  C22  109.27  3.000
 D39  H45  C23  C22  109.52  3.000
 D39  C24  C23  C22  113.68  3.000
 D39  H48  C24  H47  105.97  3.000
 D39  H48  C24  C25  108.99  3.000
 D39  H47  C24  C25  109.36  3.000
 D39  H48  C24  C23  107.87  3.000
 D39  H47  C24  C23  109.78  3.000
 D39  C25  C24  C23  114.51  3.000
 D39  H50  C25  H49  105.95  3.000
 D39  H50  C25  C26  109.89  3.000
 D39  H49  C25  C26  109.06  3.000
 D39  H50  C25  C24  109.73  3.000
 D39  H49  C25  C24  109.50  3.000
 D39  C26  C25  C24  112.49  3.000
 D39  H52  C26  H51  105.94  3.000
 D39  H52  C26  C27  108.59  3.000
 D39  H51  C26  C27  109.38  3.000
 D39  H52  C26  C25  108.72  3.000
 D39  H51  C26  C25  109.39  3.000
 D39  C27  C26  C25  114.48  3.000
 D39  H54  C27  H53  106.03  3.000
 D39  H54  C27  C28  108.60  3.000
 D39  H53  C27  C28  109.52  3.000
 D39  H54  C27  C26  109.11  3.000
 D39  H53  C27  C26  109.32  3.000
 D39  C28  C27  C26  113.96  3.000
 D39  H56  C28  H55  106.17  3.000
 D39  H56  C28  C29  108.70  3.000
 D39  H55  C28  C29  111.25  3.000
 D39  H56  C28  C27  109.32  3.000
 D39  H55  C28  C27  109.21  3.000
 D39  C29  C28  C27  112.01  3.000
 D39  H57  C29  C30  117.38  3.000
 D39  H57  C29  C28  114.88  3.000
 D39  C30  C29  C28  127.74  3.000
 D39  H58  C3   C2   109.64  3.000
 D39  H58  C3   O6   110.59  3.000
 D39  C2   C3   O6   108.08  3.000
 D39  H58  C3   C4   109.89  3.000
 D39  O6   C3   C4   108.35  3.000
 D39  C2   C3   C4   110.26  3.000
 D39  H59  C30  C31  114.74  3.000
 D39  H59  C30  C29  117.35  3.000
 D39  C31  C30  C29  127.91  3.000
 D39  H61  C31  H60  106.24  3.000
 D39  H61  C31  C32  109.38  3.000
 D39  H60  C31  C32  109.26  3.000
 D39  H61  C31  C30  111.33  3.000
 D39  H60  C31  C30  108.46  3.000
 D39  C32  C31  C30  111.98  3.000
 D39  H63  C32  H62  106.16  3.000
 D39  H63  C32  C33  109.38  3.000
 D39  H62  C32  C33  108.99  3.000
 D39  H63  C32  C31  109.29  3.000
 D39  H62  C32  C31  108.63  3.000
 D39  C33  C32  C31  114.08  3.000
 D39  H65  C33  H64  105.91  3.000
 D39  H65  C33  C34  109.24  3.000
 D39  H64  C33  C34  109.49  3.000
 D39  H65  C33  C32  109.41  3.000
 D39  H64  C33  C32  108.26  3.000
 D39  C34  C33  C32  114.21  3.000
 D39  H67  C34  H66  105.62  3.000
 D39  H67  C34  C35  110.20  3.000
 D39  H66  C34  C35  108.01  3.000
 D39  H67  C34  C33  109.19  3.000
 D39  H66  C34  C33  109.61  3.000
 D39  C35  C34  C33  113.88  3.000
 D39  H69  C35  H68  105.90  3.000
 D39  H69  C35  C36  108.95  3.000
 D39  H68  C35  C36  108.63  3.000
 D39  H69  C35  C34  108.69  3.000
 D39  H68  C35  C34  108.74  3.000
 D39  C36  C35  C34  115.51  3.000
 D39  H71  C36  H70  105.57  3.000
 D39  H71  C36  C37  109.33  3.000
 D39  H70  C36  C37  108.76  3.000
 D39  H71  C36  C35  110.29  3.000
 D39  H70  C36  C35  108.47  3.000
 D39  C37  C36  C35  114.06  3.000
 D39  H73  C37  H72  105.95  3.000
 D39  H73  C37  C38  109.63  3.000
 D39  H72  C37  C38  109.15  3.000
 D39  H73  C37  C36  109.10  3.000
 D39  H72  C37  C36  109.99  3.000
 D39  C38  C37  C36  112.79  3.000
 D39  H76  C38  H75  107.42  3.000
 D39  H76  C38  H74  107.54  3.000
 D39  H75  C38  H74  107.63  3.000
 D39  H76  C38  C37  111.20  3.000
 D39  H75  C38  C37  111.28  3.000
 D39  H74  C38  C37  111.56  3.000
 D39  O9   C39  C    121.91  3.000
 D39  C    C39  O8   113.65  3.000
 D39  O9   C39  O8   124.44  3.000
 D39  H77  O2   P    111.26  3.000
 D39  O2   P    O1   117.73  3.000
 D39  O2   P    O    106.35  3.000
 D39  O1   P    O    112.95  3.000
 D39  O2   P    O3   102.08  3.000
 D39  O1   P    O3   115.18  3.000
 D39  O    P    O3   100.62  3.000
 D39  H21  O8   C39  110.36  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
 D39  CONST_01  H21  O8   C39  C     180.00   0.0  0
 D39  Var_01    C31  C30  C29  C28    -0.14   0.0  2
 D39  Var_02    O5   C5   O4   C4     -6.04  30.0  3
 D39  Var_03    C3   C4   O4   C5   -179.06  30.0  2
 D39  Var_04    C8   C7   C6   C5   -176.73  30.0  3
 D39  Var_05    C7   C6   C5   O4     41.82  30.0  3
 D39  Var_06    C9   C8   C7   C6     67.05  30.0  3
 D39  Var_07    C10  C9   C8   C7    176.48  30.0  3
 D39  Var_08    C11  C10  C9   C8    178.67  30.0  3
 D39  Var_09    C12  C11  C10  C9   -177.02  30.0  3
 D39  Var_10    C13  C12  C11  C10   -64.43  30.0  3
 D39  Var_11    C23  C22  C21  O6   -170.84  30.0  3
 D39  Var_12    C14  C13  C12  C11  -177.67  30.0  3
 D39  Var_13    C15  C14  C13  C12   179.78  30.0  3
 D39  Var_14    C16  C15  C14  C13   177.49  30.0  2
 D39  Var_15    C17  C16  C15  C14    62.41  30.0  3
 D39  Var_16    C18  C17  C16  C15   170.39  30.0  3
 D39  Var_17    O1   P    O    C1    -59.91  30.0  3
 D39  Var_18    C19  C18  C17  C16    63.39  30.0  3
 D39  Var_19    C20  C19  C18  C17   177.31  30.0  1
 D39  Var_20    C24  C23  C22  C21   179.30  30.0  3
 D39  Var_21    C25  C24  C23  C22   -58.73  30.0  3
 D39  Var_22    C26  C25  C24  C23  -168.38  30.0  3
 D39  Var_23    C27  C26  C25  C24   178.52  30.0  3
 D39  Var_24    C28  C27  C26  C25    65.38  30.0  3
 D39  Var_25    C29  C28  C27  C26  -179.96  30.0  2
 D39  Var_26    C30  C29  C28  C27  -118.39  30.0  3
 D39  Var_27    C32  C31  C30  C29   121.96  30.0  3
 D39  Var_28    C33  C32  C31  C30  -179.69  30.0  3
 D39  Var_29    C34  C33  C32  C31   -63.37  30.0  1
 D39  Var_30    C35  C34  C33  C32  -179.26  30.0  1
 D39  Var_31    C36  C35  C34  C33    64.95  30.0  2
 D39  Var_32    C37  C36  C35  C34    63.09  30.0  3
 D39  Var_33    C38  C37  C36  C35   176.75  30.0  3
 D39  Var_34    H40  C20  C19  C18  -179.97  30.0  3
 D39  Var_35    H74  C38  C37  C36   179.52  30.0  3
 D39  Var_36    H28  C1   O    P     152.15  30.0  1
 D39  Var_37    H38  C2   O3   P     -61.99  30.0  1

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
 D39  chir_01  C   N   C39  C1  positiv
 D39  chir_02  C3  C2  C4   O6  negativ
 D39  chir_03  P   O1  O3   O2  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
 D39  plan-1  C    0.020
 D39  plan-1  C39  0.020
 D39  plan-1  O9   0.020
 D39  plan-1  H21  0.020
 D39  plan-1  O8   0.020
 D39  plan-2  C5   0.020
 D39  plan-2  O4   0.020
 D39  plan-2  C6   0.020
 D39  plan-2  O5   0.020
 D39  plan-3  O6   0.020
 D39  plan-3  O7   0.020
 D39  plan-3  C21  0.020
 D39  plan-3  C22  0.020
 D39  plan-4  C28  0.020
 D39  plan-4  C29  0.020
 D39  plan-4  C30  0.020
 D39  plan-4  C31  0.020
 D39  plan-4  H57  0.020
 D39  plan-4  H59  0.020

