# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 22:26:19 2022
#   Inital geometry file: a 234 line input string
#   Ligand name: [(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC
#
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
 U9N  U9N  '[(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate'  ligand  108  43  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_U9N
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
 U9N  C2   C  CH1    0  -0.047  122.6174  146.7590  115.6782
 U9N  C1   C  CH2    0  -0.175  121.3637  147.1572  116.4553
 U9N  N    N  NH2    0  -0.803  117.1627  152.8249  115.1567
 U9N  C3   C  CH2    0  -0.223  122.3211  146.4919  114.2057
 U9N  C4   C  CH2    0  -0.158  119.2202  151.6919  115.7795
 U9N  C5   C  CH2    0  -0.306  117.9055  151.5813  115.0258
 U9N  C11  C  CH2    0  -0.562  123.7873  143.5066  117.0581
 U9N  C12  C  CH2    0  -0.431  124.6854  144.0961  118.1411
 U9N  C13  C  CH2    0  -0.426  125.4371  143.0075  118.8929
 U9N  C14  C  CH2    0  -0.419  126.4007  143.5635  119.9323
 U9N  C15  C  CH2    0  -0.426  127.1695  142.4778  120.6697
 U9N  C16  C  CH2    0  -0.406  128.1258  143.0213  121.7229
 U9N  C17  C  CH2    0  -0.419  128.8803  141.9295  122.4680
 U9N  C18  C  CH2    0  -0.414  129.8215  142.4655  123.5393
 U9N  C19  C  CH3    0  -0.672  130.5573  141.3618  124.2842
 U9N  C30  C  C      0   0.584  124.4473  146.6715  113.1697
 U9N  C31  C  CH2    0  -0.561  125.5273  145.9129  112.4456
 U9N  C32  C  CH2    0  -0.431  126.8911  146.0930  113.1120
 U9N  C33  C  CH2    0  -0.426  126.9794  145.4288  114.4803
 U9N  C34  C  CH2    0  -0.426  128.3565  145.5822  115.1156
 U9N  C35  C  CH2    0  -0.431  128.4833  144.9261  116.4899
 U9N  C36  C  CH2    0  -0.451  128.2534  143.4162  116.5136
 U9N  C37  C  CH2    0  -0.425  129.2805  142.6125  115.7252
 U9N  C38  C  CH2    0  -0.425  128.9246  141.1328  115.5905
 U9N  C39  C  CH2    0  -0.438  128.7067  140.3830  116.9012
 U9N  C40  C  CH2    0  -0.415  129.9201  140.3553  117.8227
 U9N  C41  C  CH2    0  -0.415  129.7044  139.4739  119.0466
 U9N  C42  C  CH2    0  -0.416  130.9221  139.3830  119.9561
 U9N  C43  C  CH2    0  -0.412  130.6909  138.4976  121.1736
 U9N  C44  C  CH2    0  -0.424  131.9241  138.3450  122.0535
 U9N  C45  C  CH2    0  -0.417  131.6656  137.4953  123.2919
 U9N  C46  C  CH2    0  -0.425  132.8884  137.2961  124.1831
 U9N  C47  C  CH3    0  -0.666  133.3721  138.5725  124.8602
 U9N  O4   O  O      0  -0.449  121.7397  144.1413  115.9887
 U9N  O5   O  O      0  -0.447  124.4904  147.8560  113.3913
 U9N  O2   O  O2     0  -0.465  123.3287  145.6883  116.3077
 U9N  O3   O  O2     0  -0.455  123.4301  145.8937  113.5347
 U9N  O1P  O  OP    -1  -0.789  118.8615  148.9999  117.3269
 U9N  O2P  O  O      0  -0.783  121.1977  150.0096  117.8190
 U9N  O3P  O  O2     0  -0.618  120.8923  148.3498  115.8719
 U9N  O4P  O  O2     0  -0.614  120.0085  150.5302  115.5885
 U9N  P    P  P      0   1.321  120.1920  149.4866  116.8389
 U9N  H1   H  HCH1   0   0.271  123.3194  147.5901  115.7543
 U9N  H2   H  HCH2   0   0.231  121.6414  147.2878  117.5076
 U9N  H3   H  HCH2   0   0.228  120.5965  146.3817  116.4029
 U9N  H4   H  HNH2   0   0.350  116.3513  152.8005  114.5536
 U9N  H5   H  HNH2   0   0.340  116.8004  152.9055  116.0987
 U9N  H7   H  HCH2   0   0.264  122.0400  147.4313  113.7286
 U9N  H8   H  HCH2   0   0.265  121.5007  145.7887  114.0842
 U9N  H9   H  HCH2   0   0.216  119.7820  152.5513  115.4038
 U9N  H10  H  HCH2   0   0.201  119.0209  151.8869  116.8406
 U9N  H11  H  HCH2   0   0.196  117.3643  150.6950  115.3829
 U9N  H12  H  HCH2   0   0.219  118.1192  151.4167  113.9669
 U9N  H13  H  HCH2   0   0.261  123.1944  142.6824  117.4587
 U9N  H14  H  HCH2   0   0.275  124.4080  143.0731  116.2649
 U9N  H15  H  HCH2   0   0.233  125.4021  144.7899  117.6944
 U9N  H16  H  HCH2   0   0.227  124.0891  144.6766  118.8509
 U9N  H17  H  HCH2   0   0.216  124.7194  142.3401  119.3819
 U9N  H18  H  HCH2   0   0.221  125.9909  142.3877  118.1800
 U9N  H19  H  HCH2   0   0.212  127.1088  144.2428  119.4444
 U9N  H20  H  HCH2   0   0.212  125.8457  144.1726  120.6541
 U9N  H21  H  HCH2   0   0.205  126.4616  141.7893  121.1444
 U9N  H22  H  HCH2   0   0.220  127.7314  141.8797  119.9431
 U9N  H23  H  HCH2   0   0.205  128.8421  143.7006  121.2477
 U9N  H24  H  HCH2   0   0.206  127.5647  143.6284  122.4419
 U9N  H25  H  HCH2   0   0.203  128.1626  141.2425  122.9304
 U9N  H26  H  HCH2   0   0.221  129.4523  141.3296  121.7510
 U9N  H27  H  HCH2   0   0.208  130.5461  143.1439  123.0783
 U9N  H28  H  HCH2   0   0.209  129.2511  143.0703  124.2510
 U9N  H29  H  HCH3   0   0.224  131.2252  141.7642  125.0468
 U9N  H30  H  HCH3   0   0.214  129.8581  140.6856  124.7802
 U9N  H31  H  HCH3   0   0.226  131.1617  140.7631  123.6010
 U9N  H32  H  HCH2   0   0.255  125.2768  144.8540  112.3759
 U9N  H33  H  HCH2   0   0.281  125.5641  146.3038  111.4249
 U9N  H34  H  HCH2   0   0.236  127.6504  145.6626  112.4543
 U9N  H35  H  HCH2   0   0.226  127.1247  147.1575  113.1921
 U9N  H36  H  HCH2   0   0.215  126.2258  145.8485  115.1571
 U9N  H37  H  HCH2   0   0.219  126.7309  144.3689  114.3695
 U9N  H38  H  HCH2   0   0.213  129.1129  145.1800  114.4346
 U9N  H39  H  HCH2   0   0.221  128.5842  146.6480  115.2143
 U9N  H40  H  HCH2   0   0.215  129.4765  145.1421  116.8965
 U9N  H41  H  HCH2   0   0.221  127.7693  145.3994  117.1723
 U9N  H42  H  HCH2   0   0.212  127.2496  143.1882  116.1377
 U9N  H43  H  HCH2   0   0.233  128.2573  143.0835  117.5558
 U9N  H44  H  HCH2   0   0.210  130.2643  142.7282  116.1916
 U9N  H45  H  HCH2   0   0.223  129.3820  143.0238  114.7166
 U9N  H46  H  HCH2   0   0.213  128.0161  141.0497  114.9850
 U9N  H47  H  HCH2   0   0.213  129.7127  140.6294  115.0213
 U9N  H48  H  HCH2   0   0.219  127.8519  140.8060  117.4402
 U9N  H49  H  HCH2   0   0.215  128.4228  139.3524  116.6643
 U9N  H50  H  HCH2   0   0.210  130.1700  141.3704  118.1492
 U9N  H51  H  HCH2   0   0.205  130.7910  139.9928  117.2648
 U9N  H52  H  HCH2   0   0.211  128.8507  139.8527  119.6193
 U9N  H53  H  HCH2   0   0.206  129.4246  138.4665  118.7194
 U9N  H54  H  HCH2   0   0.209  131.7739  138.9990  119.3841
 U9N  H55  H  HCH2   0   0.205  131.2074  140.3875  120.2883
 U9N  H56  H  HCH2   0   0.207  129.8678  138.9102  121.7678
 U9N  H57  H  HCH2   0   0.207  130.3574  137.5075  120.8437
 U9N  H58  H  HCH2   0   0.210  132.7346  137.8958  121.4685
 U9N  H59  H  HCH2   0   0.213  132.2795  139.3375  122.3466
 U9N  H60  H  HCH2   0   0.205  130.8603  137.9489  123.8813
 U9N  H61  H  HCH2   0   0.214  131.2920  136.5169  122.9736
 U9N  H62  H  HCH2   0   0.218  132.6500  136.5562  124.9520
 U9N  H63  H  HCH2   0   0.208  133.7009  136.8635  123.5906
 U9N  H64  H  HCH3   0   0.226  134.2225  138.3757  125.5143
 U9N  H65  H  HCH3   0   0.219  133.6850  139.3265  124.1374
 U9N  H66  H  HCH3   0   0.216  132.5815  139.0135  125.4711
 U9N  C10  C  C      0   0.597  122.8274  144.4600  116.3994

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
 U9N  N    C5   single  1.454  0.020  1.454
 U9N  C5   C4   single  1.519  0.020  1.519
 U9N  C4   O4P  single  1.417  0.020  1.417
 U9N  O4P  P    single  1.639  0.020  1.639
 U9N  O5   C30  double  1.206  0.020  1.206
 U9N  C30  C31  single  1.505  0.020  1.505
 U9N  C30  O3   single  1.331  0.020  1.331
 U9N  C31  C32  single  1.529  0.020  1.529
 U9N  O3   C3   single  1.428  0.020  1.428
 U9N  P    O2P  deloc   1.498  0.020  1.498
 U9N  P    O3P  single  1.649  0.020  1.649
 U9N  P    O1P  deloc   1.498  0.020  1.498
 U9N  O3P  C1   single  1.409  0.020  1.409
 U9N  C3   C2   single  1.526  0.020  1.526
 U9N  C32  C33  single  1.524  0.020  1.524
 U9N  C2   C1   single  1.528  0.020  1.528
 U9N  C2   O2   single  1.431  0.020  1.431
 U9N  C33  C34  single  1.524  0.020  1.524
 U9N  O2   C10  single  1.330  0.020  1.330
 U9N  C34  C35  single  1.528  0.020  1.528
 U9N  O4   C10  double  1.206  0.020  1.206
 U9N  C38  C37  single  1.528  0.020  1.528
 U9N  C38  C39  single  1.526  0.020  1.526
 U9N  C10  C11  single  1.505  0.020  1.505
 U9N  C41  C40  single  1.524  0.020  1.524
 U9N  C41  C42  single  1.523  0.020  1.523
 U9N  C37  C36  single  1.524  0.020  1.524
 U9N  C43  C42  single  1.523  0.020  1.523
 U9N  C43  C44  single  1.523  0.020  1.523
 U9N  C40  C39  single  1.524  0.020  1.524
 U9N  C11  C12  single  1.525  0.020  1.525
 U9N  C35  C36  single  1.527  0.020  1.527
 U9N  C45  C44  single  1.524  0.020  1.524
 U9N  C45  C46  single  1.526  0.020  1.526
 U9N  C12  C13  single  1.522  0.020  1.522
 U9N  C46  C47  single  1.524  0.020  1.524
 U9N  C13  C14  single  1.522  0.020  1.522
 U9N  C14  C15  single  1.521  0.020  1.521
 U9N  C15  C16  single  1.523  0.020  1.523
 U9N  C16  C17  single  1.522  0.020  1.522
 U9N  C17  C18  single  1.523  0.020  1.523
 U9N  C18  C19  single  1.521  0.020  1.521
 U9N  C2   H1   single  0.970  0.020  1.090
 U9N  C1   H2   single  0.970  0.020  1.090
 U9N  C1   H3   single  0.970  0.020  1.090
 U9N  N    H4   single  0.890  0.020  1.040
 U9N  N    H5   single  0.890  0.020  1.040
 U9N  C3   H7   single  0.970  0.020  1.090
 U9N  C3   H8   single  0.970  0.020  1.090
 U9N  C4   H9   single  0.970  0.020  1.090
 U9N  C4   H10  single  0.970  0.020  1.090
 U9N  C5   H11  single  0.970  0.020  1.090
 U9N  C5   H12  single  0.970  0.020  1.090
 U9N  C11  H13  single  0.970  0.020  1.090
 U9N  C11  H14  single  0.970  0.020  1.090
 U9N  C12  H15  single  0.970  0.020  1.090
 U9N  C12  H16  single  0.970  0.020  1.090
 U9N  C13  H17  single  0.970  0.020  1.090
 U9N  C13  H18  single  0.970  0.020  1.090
 U9N  C14  H19  single  0.970  0.020  1.090
 U9N  C14  H20  single  0.970  0.020  1.090
 U9N  C15  H21  single  0.970  0.020  1.090
 U9N  C15  H22  single  0.970  0.020  1.090
 U9N  C16  H23  single  0.970  0.020  1.090
 U9N  C16  H24  single  0.970  0.020  1.090
 U9N  C17  H25  single  0.970  0.020  1.090
 U9N  C17  H26  single  0.970  0.020  1.090
 U9N  C18  H27  single  0.970  0.020  1.090
 U9N  C18  H28  single  0.970  0.020  1.090
 U9N  C19  H29  single  0.970  0.020  1.090
 U9N  C19  H30  single  0.970  0.020  1.090
 U9N  C19  H31  single  0.970  0.020  1.090
 U9N  C31  H32  single  0.970  0.020  1.090
 U9N  C31  H33  single  0.970  0.020  1.090
 U9N  C32  H34  single  0.970  0.020  1.090
 U9N  C32  H35  single  0.970  0.020  1.090
 U9N  C33  H36  single  0.970  0.020  1.090
 U9N  C33  H37  single  0.970  0.020  1.090
 U9N  C34  H38  single  0.970  0.020  1.090
 U9N  C34  H39  single  0.970  0.020  1.090
 U9N  C35  H40  single  0.970  0.020  1.090
 U9N  C35  H41  single  0.970  0.020  1.090
 U9N  C36  H42  single  0.970  0.020  1.090
 U9N  C36  H43  single  0.970  0.020  1.090
 U9N  C37  H44  single  0.970  0.020  1.090
 U9N  C37  H45  single  0.970  0.020  1.090
 U9N  C38  H46  single  0.970  0.020  1.090
 U9N  C38  H47  single  0.970  0.020  1.090
 U9N  C39  H48  single  0.970  0.020  1.090
 U9N  C39  H49  single  0.970  0.020  1.090
 U9N  C40  H50  single  0.970  0.020  1.090
 U9N  C40  H51  single  0.970  0.020  1.090
 U9N  C41  H52  single  0.970  0.020  1.090
 U9N  C41  H53  single  0.970  0.020  1.090
 U9N  C42  H54  single  0.970  0.020  1.090
 U9N  C42  H55  single  0.970  0.020  1.090
 U9N  C43  H56  single  0.970  0.020  1.090
 U9N  C43  H57  single  0.970  0.020  1.090
 U9N  C44  H58  single  0.970  0.020  1.090
 U9N  C44  H59  single  0.970  0.020  1.090
 U9N  C45  H60  single  0.970  0.020  1.090
 U9N  C45  H61  single  0.970  0.020  1.090
 U9N  C46  H62  single  0.970  0.020  1.090
 U9N  C46  H63  single  0.970  0.020  1.090
 U9N  C47  H64  single  0.970  0.020  1.090
 U9N  C47  H65  single  0.970  0.020  1.090
 U9N  C47  H66  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
 U9N  H1   C2   O2   102.68  3.000
 U9N  H1   C2   C3   109.01  3.000
 U9N  O2   C2   C3   112.96  3.000
 U9N  H1   C2   C1   107.10  3.000
 U9N  O2   C2   C1   112.27  3.000
 U9N  C3   C2   C1   112.16  3.000
 U9N  H3   C1   H2   107.98  3.000
 U9N  H3   C1   O3P  110.25  3.000
 U9N  H2   C1   O3P  112.43  3.000
 U9N  H3   C1   C2   111.53  3.000
 U9N  H2   C1   C2   108.15  3.000
 U9N  O3P  C1   C2   106.53  3.000
 U9N  H5   N    H4   105.64  3.000
 U9N  H5   N    C5   109.55  3.000
 U9N  H4   N    C5   109.60  3.000
 U9N  H8   C3   H7   108.29  3.000
 U9N  H8   C3   O3   105.22  3.000
 U9N  H7   C3   O3   110.83  3.000
 U9N  H8   C3   C2   111.57  3.000
 U9N  H7   C3   C2   108.76  3.000
 U9N  O3   C3   C2   112.10  3.000
 U9N  H10  C4   H9   106.62  3.000
 U9N  H10  C4   O4P  112.16  3.000
 U9N  H9   C4   O4P  108.20  3.000
 U9N  H10  C4   C5   109.60  3.000
 U9N  H9   C4   C5   109.36  3.000
 U9N  O4P  C4   C5   110.78  3.000
 U9N  H12  C5   H11  106.86  3.000
 U9N  H12  C5   C4   108.81  3.000
 U9N  H11  C5   C4   108.90  3.000
 U9N  H12  C5   N    108.41  3.000
 U9N  H11  C5   N    114.15  3.000
 U9N  C4   C5   N    109.57  3.000
 U9N  H14  C11  H13  105.94  3.000
 U9N  H14  C11  C12  109.46  3.000
 U9N  H13  C11  C12  110.55  3.000
 U9N  H14  C11  C10  107.15  3.000
 U9N  H13  C11  C10  107.01  3.000
 U9N  C12  C11  C10  116.20  3.000
 U9N  H16  C12  H15  106.60  3.000
 U9N  H16  C12  C13  109.17  3.000
 U9N  H15  C12  C13  109.40  3.000
 U9N  H16  C12  C11  110.17  3.000
 U9N  H15  C12  C11  109.95  3.000
 U9N  C13  C12  C11  111.42  3.000
 U9N  H18  C13  H17  106.09  3.000
 U9N  H18  C13  C14  109.33  3.000
 U9N  H17  C13  C14  109.42  3.000
 U9N  H18  C13  C12  109.46  3.000
 U9N  H17  C13  C12  109.44  3.000
 U9N  C14  C13  C12  112.87  3.000
 U9N  H20  C14  H19  106.02  3.000
 U9N  H20  C14  C15  109.48  3.000
 U9N  H19  C14  C15  109.37  3.000
 U9N  H20  C14  C13  109.40  3.000
 U9N  H19  C14  C13  109.36  3.000
 U9N  C15  C14  C13  112.97  3.000
 U9N  H22  C15  H21  106.00  3.000
 U9N  H22  C15  C16  109.35  3.000
 U9N  H21  C15  C16  109.29  3.000
 U9N  H22  C15  C14  109.10  3.000
 U9N  H21  C15  C14  109.39  3.000
 U9N  C16  C15  C14  113.45  3.000
 U9N  H24  C16  H23  106.02  3.000
 U9N  H24  C16  C17  109.28  3.000
 U9N  H23  C16  C17  109.45  3.000
 U9N  H24  C16  C15  109.27  3.000
 U9N  H23  C16  C15  109.38  3.000
 U9N  C17  C16  C15  113.19  3.000
 U9N  H26  C17  H25  105.95  3.000
 U9N  H26  C17  C18  109.28  3.000
 U9N  H25  C17  C18  109.17  3.000
 U9N  H26  C17  C16  109.34  3.000
 U9N  H25  C17  C16  109.37  3.000
 U9N  C18  C17  C16  113.46  3.000
 U9N  H28  C18  H27  106.05  3.000
 U9N  H28  C18  C19  109.55  3.000
 U9N  H27  C18  C19  109.62  3.000
 U9N  H28  C18  C17  109.25  3.000
 U9N  H27  C18  C17  109.32  3.000
 U9N  C19  C18  C17  112.82  3.000
 U9N  H31  C19  H30  107.41  3.000
 U9N  H31  C19  H29  107.52  3.000
 U9N  H30  C19  H29  107.64  3.000
 U9N  H31  C19  C18  111.06  3.000
 U9N  H30  C19  C18  111.23  3.000
 U9N  H29  C19  C18  111.77  3.000
 U9N  O3   C30  O5   123.42  3.000
 U9N  O3   C30  C31  112.68  3.000
 U9N  O5   C30  C31  123.90  3.000
 U9N  H33  C31  H32  107.17  3.000
 U9N  H33  C31  C32  109.56  3.000
 U9N  H32  C31  C32  110.32  3.000
 U9N  H33  C31  C30  107.03  3.000
 U9N  H32  C31  C30  110.81  3.000
 U9N  C32  C31  C30  111.78  3.000
 U9N  H35  C32  H34  106.21  3.000
 U9N  H35  C32  C33  110.27  3.000
 U9N  H34  C32  C33  109.18  3.000
 U9N  H35  C32  C31  109.72  3.000
 U9N  H34  C32  C31  108.13  3.000
 U9N  C33  C32  C31  113.08  3.000
 U9N  H37  C33  H36  106.09  3.000
 U9N  H37  C33  C34  110.17  3.000
 U9N  H36  C33  C34  108.98  3.000
 U9N  H37  C33  C32  108.55  3.000
 U9N  H36  C33  C32  110.34  3.000
 U9N  C34  C33  C32  112.51  3.000
 U9N  H39  C34  H38  105.68  3.000
 U9N  H39  C34  C35  108.65  3.000
 U9N  H38  C34  C35  110.15  3.000
 U9N  H39  C34  C33  108.88  3.000
 U9N  H38  C34  C33  109.15  3.000
 U9N  C35  C34  C33  113.98  3.000
 U9N  H41  C35  H40  105.95  3.000
 U9N  H41  C35  C36  108.63  3.000
 U9N  H40  C35  C36  109.02  3.000
 U9N  H41  C35  C34  108.71  3.000
 U9N  H40  C35  C34  108.94  3.000
 U9N  C36  C35  C34  115.21  3.000
 U9N  H43  C36  H42  105.48  3.000
 U9N  H43  C36  C37  109.27  3.000
 U9N  H42  C36  C37  109.27  3.000
 U9N  H43  C36  C35  108.36  3.000
 U9N  H42  C36  C35  109.77  3.000
 U9N  C37  C36  C35  114.32  3.000
 U9N  H45  C37  H44  105.64  3.000
 U9N  H45  C37  C38  107.73  3.000
 U9N  H44  C37  C38  110.44  3.000
 U9N  H45  C37  C36  109.95  3.000
 U9N  H44  C37  C36  109.23  3.000
 U9N  C38  C37  C36  113.54  3.000
 U9N  H47  C38  H46  105.95  3.000
 U9N  H47  C38  C39  108.87  3.000
 U9N  H46  C38  C39  108.62  3.000
 U9N  H47  C38  C37  108.88  3.000
 U9N  H46  C38  C37  108.39  3.000
 U9N  C39  C38  C37  115.70  3.000
 U9N  H49  C39  H48  105.52  3.000
 U9N  H49  C39  C40  108.68  3.000
 U9N  H48  C39  C40  109.31  3.000
 U9N  H49  C39  C38  108.29  3.000
 U9N  H48  C39  C38  110.14  3.000
 U9N  C40  C39  C38  114.50  3.000
 U9N  H51  C40  H50  106.08  3.000
 U9N  H51  C40  C41  109.27  3.000
 U9N  H50  C40  C41  109.21  3.000
 U9N  H51  C40  C39  109.32  3.000
 U9N  H50  C40  C39  110.19  3.000
 U9N  C41  C40  C39  112.55  3.000
 U9N  H53  C41  H52  105.96  3.000
 U9N  H53  C41  C42  109.14  3.000
 U9N  H52  C41  C42  109.36  3.000
 U9N  H53  C41  C40  109.16  3.000
 U9N  H52  C41  C40  109.28  3.000
 U9N  C42  C41  C40  113.65  3.000
 U9N  H55  C42  H54  106.09  3.000
 U9N  H55  C42  C43  109.28  3.000
 U9N  H54  C42  C43  109.37  3.000
 U9N  H55  C42  C41  109.55  3.000
 U9N  H54  C42  C41  109.32  3.000
 U9N  C43  C42  C41  113.01  3.000
 U9N  H57  C43  H56  105.95  3.000
 U9N  H57  C43  C44  109.27  3.000
 U9N  H56  C43  C44  109.44  3.000
 U9N  H57  C43  C42  109.32  3.000
 U9N  H56  C43  C42  109.18  3.000
 U9N  C44  C43  C42  113.41  3.000
 U9N  H59  C44  H58  105.94  3.000
 U9N  H59  C44  C45  110.07  3.000
 U9N  H58  C44  C45  109.31  3.000
 U9N  H59  C44  C43  109.08  3.000
 U9N  H58  C44  C43  109.37  3.000
 U9N  C45  C44  C43  112.84  3.000
 U9N  H61  C45  H60  105.99  3.000
 U9N  H61  C45  C46  109.06  3.000
 U9N  H60  C45  C46  109.19  3.000
 U9N  H61  C45  C44  108.66  3.000
 U9N  H60  C45  C44  109.32  3.000
 U9N  C46  C45  C44  114.29  3.000
 U9N  H63  C46  H62  105.97  3.000
 U9N  H63  C46  C47  109.63  3.000
 U9N  H62  C46  C47  108.88  3.000
 U9N  H63  C46  C45  109.28  3.000
 U9N  H62  C46  C45  108.92  3.000
 U9N  C47  C46  C45  113.86  3.000
 U9N  H66  C47  H65  107.42  3.000
 U9N  H66  C47  H64  107.57  3.000
 U9N  H65  C47  H64  107.37  3.000
 U9N  H66  C47  C46  110.92  3.000
 U9N  H65  C47  C46  112.08  3.000
 U9N  H64  C47  C46  111.27  3.000
 U9N  C10  O2   C2   122.27  3.000
 U9N  C30  O3   C3   118.53  3.000
 U9N  P    O3P  C1   118.87  3.000
 U9N  P    O4P  C4   118.79  3.000
 U9N  O4P  P    O3P   92.24  3.000
 U9N  O3P  P    O2P  109.83  3.000
 U9N  O4P  P    O2P  110.60  3.000
 U9N  O3P  P    O1P  110.13  3.000
 U9N  O2P  P    O1P  119.76  3.000
 U9N  O4P  P    O1P  110.84  3.000
 U9N  O2   C10  O4   124.11  3.000
 U9N  O4   C10  C11  123.87  3.000
 U9N  O2   C10  C11  112.02  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
 U9N  Var_01  O4   C10  O2   C2     -1.20  30.0  3
 U9N  Var_02  O4P  P    O3P  C1    176.65  30.0  2
 U9N  Var_03  O4P  C4   C5   N    -175.74  30.0  3
 U9N  Var_04  O5   C30  O3   C3      0.98  30.0  2
 U9N  Var_05  C13  C12  C11  C10   170.35  30.0  3
 U9N  Var_06  C14  C13  C12  C11   176.91  30.0  3
 U9N  Var_07  O2   C10  C11  C12    33.27  30.0  1
 U9N  Var_08  C15  C14  C13  C12  -179.08  30.0  3
 U9N  Var_09  C16  C15  C14  C13  -179.37  30.0  3
 U9N  Var_10  C17  C16  C15  C14   179.35  30.0  3
 U9N  Var_11  C18  C17  C16  C15  -179.03  30.0  3
 U9N  Var_12  C19  C18  C17  C16   179.42  30.0  3
 U9N  Var_13  C33  C32  C31  C30    68.28  30.0  3
 U9N  Var_14  C34  C33  C32  C31   178.37  30.0  3
 U9N  Var_15  C35  C34  C33  C32  -179.93  30.0  3
 U9N  Var_16  C36  C35  C34  C33    60.89  30.0  3
 U9N  Var_17  C37  C36  C35  C34    64.24  30.0  3
 U9N  Var_18  C38  C37  C36  C35  -171.64  30.0  2
 U9N  Var_19  C39  C38  C37  C36   -56.61  30.0  1
 U9N  Var_20  C40  C39  C38  C37   -60.72  30.0  3
 U9N  Var_21  C41  C40  C39  C38  -173.89  30.0  1
 U9N  Var_22  C42  C41  C40  C39   177.65  30.0  1
 U9N  Var_23  C43  C42  C41  C40  -179.94  30.0  3
 U9N  Var_24  C44  C43  C42  C41   177.16  30.0  1
 U9N  Var_25  C45  C44  C43  C42   178.07  30.0  3
 U9N  Var_26  C46  C45  C44  C43   178.77  30.0  1
 U9N  Var_27  C47  C46  C45  C44    66.96  30.0  3
 U9N  Var_28  H4   N    C5   C4    172.21  30.0  3
 U9N  Var_29  H29  C19  C18  C17  -179.96  30.0  3
 U9N  Var_30  H7   C3   O3   C30    43.46  30.0  3
 U9N  Var_31  H64  C47  C46  C45   177.88  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
 U9N  chir_01  C2  C3  C1  O2  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
 U9N  plan-1  C30  0.020
 U9N  plan-1  C31  0.020
 U9N  plan-1  O5   0.020
 U9N  plan-1  O3   0.020
 U9N  plan-2  C11  0.020
 U9N  plan-2  O4   0.020
 U9N  plan-2  O2   0.020
 U9N  plan-2  C10  0.020

