# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:00:26 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OCCN
#
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
 9Y0  9Y0  '(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate'  ligand  124  49  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9Y0
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
 9Y0  N    N  NH2    0  -0.788    3.0166   0.5333  -1.5021
 9Y0  C    C  CH2    0  -0.187    0.1235  -5.1344   0.1944
 9Y0  O    O  O      0  -0.804    1.4417  -3.4228  -4.4437
 9Y0  C1   C  CH1    0  -0.035   -1.0539  -4.9754  -0.7433
 9Y0  C10  C  CH2    0  -0.412    6.1263   0.7357   2.4820
 9Y0  C11  C  CH2    0  -0.410    7.3922   0.9348   3.3048
 9Y0  C12  C  CH2    0  -0.490    7.9974   2.3320   3.1492
 9Y0  C13  C  C1     0  -0.227    9.2034   2.5151   4.0185
 9Y0  C14  C  C1     0  -0.203   10.4813   2.4240   3.6518
 9Y0  C15  C  CH2    0  -0.487   11.0225   2.1595   2.2816
 9Y0  C16  C  CH2    0  -0.415   12.0619   3.1950   1.8531
 9Y0  C17  C  CH2    0  -0.413   12.6736   2.8907   0.4917
 9Y0  C18  C  CH2    0  -0.412   13.7352   3.8991   0.0718
 9Y0  C19  C  CH2    0  -0.411   14.3482   3.5961  -1.2898
 9Y0  C2   C  CH2    0  -0.189   -0.6911  -4.6927  -2.1916
 9Y0  C20  C  CH2    0  -0.406   15.4184   4.5979  -1.7037
 9Y0  C22  C  CH2    0  -0.586   -3.8774  -2.7466   0.1051
 9Y0  C23  C  CH2    0  -0.418   -5.3738  -2.7119  -0.1603
 9Y0  C24  C  CH2    0  -0.416   -6.0155  -1.4194   0.3290
 9Y0  C25  C  CH2    0  -0.412   -7.5148  -1.3772   0.0611
 9Y0  C26  C  CH2    0  -0.412   -8.1748  -0.0710   0.4842
 9Y0  C27  C  CH2    0  -0.412   -9.6725  -0.0489   0.2031
 9Y0  C28  C  CH2    0  -0.412  -10.3481   1.2635   0.5799
 9Y0  C29  C  CH2    0  -0.412  -11.8439   1.2646   0.2883
 9Y0  C3   C  CH2    0  -0.153    1.4597  -0.8279  -2.8360
 9Y0  C30  C  CH2    0  -0.412  -12.5336   2.5784   0.6332
 9Y0  C31  C  CH2    0  -0.411  -14.0280   2.5621   0.3357
 9Y0  C32  C  CH2    0  -0.412  -14.7285   3.8747   0.6625
 9Y0  C33  C  CH2    0  -0.411  -16.2222   3.8465   0.3630
 9Y0  C34  C  CH2    0  -0.407  -16.9293   5.1570   0.6835
 9Y0  C35  C  CH2    0  -0.418  -18.4231   5.1245   0.3836
 9Y0  C36  C  CH3    0  -0.662  -19.1216   6.4373   0.7093
 9Y0  C37  C  CH2    0  -0.418   16.0354   4.2968  -3.0641
 9Y0  C38  C  CH3    0  -0.662   17.1015   5.3066  -3.4655
 9Y0  C4   C  CH2    0  -0.312    1.6195   0.2510  -1.7858
 9Y0  C5   C  C      0   0.620    1.9535  -3.8452   0.9338
 9Y0  C6   C  CH2    0  -0.605    2.4800  -2.4409   1.0189
 9Y0  C7   C  CH2    0  -0.414    3.7603  -2.3002   1.8252
 9Y0  C8   C  CH2    0  -0.418    4.2826  -0.8693   1.7870
 9Y0  C9   C  CH2    0  -0.411    5.5660  -0.6774   2.5834
 9Y0  O1   O  O2     0  -0.599    2.0131  -2.0390  -2.3585
 9Y0  O2   O  OP    -1  -0.788    2.3488  -4.5256  -2.2649
 9Y0  O3   O  O2     0  -0.616   -0.0069  -3.4751  -2.3435
 9Y0  O4   O  O      0  -0.469    2.5414  -4.8345   1.2993
 9Y0  O6   O  O      0  -0.452   -3.7451  -4.8580  -1.0475
 9Y0  O7   O  O2     0  -0.466   -1.8861  -3.9368  -0.2121
 9Y0  P    P  P      0   1.373    1.5266  -3.4765  -2.9468
 9Y0  H1   H  HNH2   0   0.337    3.4225   1.0491  -2.2733
 9Y0  H2   H  HNH2   0   0.347    3.0828   1.1420  -0.6976
 9Y0  H4   H  HCH2   0   0.246   -0.2163  -5.5463   1.1489
 9Y0  H5   H  HCH2   0   0.243    0.8238  -5.8437  -0.2488
 9Y0  H6   H  HCH1   0   0.261   -1.5873  -5.9315  -0.7319
 9Y0  H7   H  HCH2   0   0.208    5.3650   1.4551   2.8034
 9Y0  H8   H  HCH2   0   0.208    6.3345   0.9657   1.4310
 9Y0  H9   H  HCH2   0   0.214    7.1753   0.7450   4.3615
 9Y0  H10  H  HCH2   0   0.214    8.1423   0.1932   3.0115
 9Y0  H11  H  HCH2   0   0.228    8.2375   2.4999   2.0966
 9Y0  H12  H  HCH2   0   0.227    7.2418   3.0783   3.4152
 9Y0  H13  H  H      0   0.227    8.9953   2.6938   5.0701
 9Y0  H14  H  H      0   0.226   11.2355   2.5457   4.4257
 9Y0  H15  H  HCH2   0   0.228   11.4956   1.1702   2.2748
 9Y0  H16  H  HCH2   0   0.229   10.2203   2.1163   1.5410
 9Y0  H17  H  HCH2   0   0.215   11.6010   4.1879   1.8342
 9Y0  H18  H  HCH2   0   0.212   12.8562   3.2420   2.6060
 9Y0  H19  H  HCH2   0   0.208   13.1131   1.8869   0.5095
 9Y0  H20  H  HCH2   0   0.209   11.8809   2.8599  -0.2640
 9Y0  H21  H  HCH2   0   0.207   13.2982   4.9038   0.0570
 9Y0  H22  H  HCH2   0   0.207   14.5281   3.9258   0.8276
 9Y0  H23  H  HCH2   0   0.206   14.7791   2.5885  -1.2767
 9Y0  H24  H  HCH2   0   0.206   13.5568   3.5758  -2.0473
 9Y0  H25  H  HCH2   0   0.220   -0.1145  -5.5526  -2.5494
 9Y0  H26  H  HCH2   0   0.234   -1.6066  -4.6672  -2.7903
 9Y0  H27  H  HCH2   0   0.205   14.9877   5.6056  -1.7172
 9Y0  H28  H  HCH2   0   0.205   16.2095   4.6188  -0.9457
 9Y0  H29  H  HCH2   0   0.274   -3.6722  -2.6951   1.1791
 9Y0  H30  H  HCH2   0   0.271   -3.3925  -1.8647  -0.3264
 9Y0  H31  H  HCH2   0   0.224   -5.5596  -2.8199  -1.2323
 9Y0  H32  H  HCH2   0   0.224   -5.8574  -3.5646   0.3240
 9Y0  H33  H  HCH2   0   0.212   -5.8318  -1.2964   1.4018
 9Y0  H34  H  HCH2   0   0.212   -5.5341  -0.5665  -0.1619
 9Y0  H35  H  HCH2   0   0.208   -7.6928  -1.5402  -1.0078
 9Y0  H36  H  HCH2   0   0.209   -7.9987  -2.2132   0.5781
 9Y0  H37  H  HCH2   0   0.207   -8.0015   0.0998   1.5524
 9Y0  H38  H  HCH2   0   0.207   -7.6944   0.7637  -0.0383
 9Y0  H39  H  HCH2   0   0.206   -9.8404  -0.2479  -0.8613
 9Y0  H40  H  HCH2   0   0.207  -10.1537  -0.8725   0.7423
 9Y0  H41  H  HCH2   0   0.206  -10.1848   1.4684   1.6438
 9Y0  H42  H  HCH2   0   0.206   -9.8710   2.0868   0.0366
 9Y0  H43  H  HCH2   0   0.206  -12.0031   1.0405  -0.7725
 9Y0  H44  H  HCH2   0   0.206  -12.3208   0.4484   0.8424
 9Y0  H45  H  HCH2   0   0.207    0.3937  -0.9286  -3.0628
 9Y0  H46  H  HCH2   0   0.201    1.9561  -0.5236  -3.7652
 9Y0  H47  H  HCH2   0   0.206  -12.3773   2.8068   1.6934
 9Y0  H48  H  HCH2   0   0.206  -12.0607   3.3946   0.0757
 9Y0  H49  H  HCH2   0   0.206  -14.1817   2.3229  -0.7227
 9Y0  H50  H  HCH2   0   0.206  -14.5001   1.7492   0.8988
 9Y0  H51  H  HCH2   0   0.206  -14.5759   4.1166   1.7202
 9Y0  H52  H  HCH2   0   0.206  -14.2597   4.6878   0.0969
 9Y0  H53  H  HCH2   0   0.206  -16.3736   3.6010  -0.6942
 9Y0  H54  H  HCH2   0   0.206  -16.6899   3.0338   0.9302
 9Y0  H55  H  HCH2   0   0.205  -16.7790   5.4035   1.7407
 9Y0  H56  H  HCH2   0   0.205  -16.4634   5.9705   0.1160
 9Y0  H57  H  HCH2   0   0.210  -18.5732   4.8801  -0.6725
 9Y0  H58  H  HCH2   0   0.210  -18.8867   4.3108   0.9503
 9Y0  H59  H  HCH3   0   0.215  -18.6919   7.2637   0.1398
 9Y0  H60  H  HCH3   0   0.225  -20.1866   6.3951   0.4780
 9Y0  H61  H  HCH3   0   0.215  -19.0235   6.6837   1.7685
 9Y0  H62  H  HCH2   0   0.209   16.4672   3.2912  -3.0500
 9Y0  H63  H  HCH2   0   0.210   15.2467   4.2763  -3.8226
 9Y0  H64  H  HCH3   0   0.215   16.6856   6.3144  -3.5241
 9Y0  H65  H  HCH3   0   0.215   17.9163   5.3311  -2.7393
 9Y0  H66  H  HCH3   0   0.225   17.5339   5.0711  -4.4387
 9Y0  H67  H  HCH2   0   0.224    1.1377  -0.0845  -0.8643
 9Y0  H68  H  HCH2   0   0.201    1.0522   1.1269  -2.1323
 9Y0  H69  H  HCH2   0   0.302    2.6333  -2.0871  -0.0049
 9Y0  H70  H  HCH2   0   0.252    1.6947  -1.7992   1.4292
 9Y0  H71  H  HCH2   0   0.217    3.5891  -2.6023   2.8626
 9Y0  H72  H  HCH2   0   0.218    4.5255  -2.9736   1.4299
 9Y0  H73  H  HCH2   0   0.216    4.4443  -0.5770   0.7441
 9Y0  H74  H  HCH2   0   0.205    3.5131  -0.1902   2.1706
 9Y0  H75  H  HCH2   0   0.207    6.3224  -1.3892   2.2344
 9Y0  H76  H  HCH2   0   0.207    5.3831  -0.9224   3.6355
 9Y0  C21  C  C      0   0.612   -3.1941  -3.9660  -0.4520
 9Y0  O5   O  O2     0  -0.446    0.7354  -3.8711   0.4112

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
 9Y0  C20  C37  single  1.524  0.020  1.524
 9Y0  C20  C19  single  1.523  0.020  1.523
 9Y0  C37  C38  single  1.522  0.020  1.522
 9Y0  C18  C19  single  1.524  0.020  1.524
 9Y0  C18  C17  single  1.523  0.020  1.523
 9Y0  C17  C16  single  1.523  0.020  1.523
 9Y0  C16  C15  single  1.528  0.020  1.528
 9Y0  C15  C14  single  1.497  0.020  1.497
 9Y0  C33  C34  single  1.523  0.020  1.523
 9Y0  C33  C32  single  1.524  0.020  1.524
 9Y0  C14  C13  double  1.333  0.020  1.333
 9Y0  C34  C35  single  1.524  0.020  1.524
 9Y0  C35  C36  single  1.522  0.020  1.522
 9Y0  C32  C31  single  1.523  0.020  1.523
 9Y0  C13  C12  single  1.498  0.020  1.498
 9Y0  C31  C30  single  1.524  0.020  1.524
 9Y0  C12  C11  single  1.531  0.020  1.531
 9Y0  C30  C29  single  1.523  0.020  1.523
 9Y0  C11  C10  single  1.523  0.020  1.523
 9Y0  C29  C28  single  1.524  0.020  1.524
 9Y0  C10  C9   single  1.523  0.020  1.523
 9Y0  C28  C27  single  1.523  0.020  1.523
 9Y0  C9   C8   single  1.523  0.020  1.523
 9Y0  C27  C26  single  1.524  0.020  1.524
 9Y0  C8   C7   single  1.524  0.020  1.524
 9Y0  C26  C25  single  1.523  0.020  1.523
 9Y0  C25  C24  single  1.524  0.020  1.524
 9Y0  C7   C6   single  1.520  0.020  1.520
 9Y0  C6   C5   single  1.502  0.020  1.502
 9Y0  C24  C23  single  1.524  0.020  1.524
 9Y0  C23  C22  single  1.520  0.020  1.520
 9Y0  C5   O5   single  1.326  0.020  1.326
 9Y0  C5   O4   double  1.207  0.020  1.207
 9Y0  O5   C    single  1.420  0.020  1.420
 9Y0  O6   C21  double  1.206  0.020  1.206
 9Y0  C21  C22  single  1.505  0.020  1.505
 9Y0  C21  O7   single  1.330  0.020  1.330
 9Y0  C    C1   single  1.514  0.020  1.514
 9Y0  O7   C1   single  1.433  0.020  1.433
 9Y0  C1   C2   single  1.520  0.020  1.520
 9Y0  C2   O3   single  1.405  0.020  1.405
 9Y0  O3   P    single  1.648  0.020  1.648
 9Y0  C3   C4   single  1.514  0.020  1.514
 9Y0  C3   O1   single  1.415  0.020  1.415
 9Y0  C4   N    single  1.453  0.020  1.453
 9Y0  P    O1   single  1.628  0.020  1.628
 9Y0  P    O    deloc   1.500  0.020  1.500
 9Y0  P    O2   deloc   1.497  0.020  1.497
 9Y0  N    H1   single  0.890  0.020  1.040
 9Y0  N    H2   single  0.890  0.020  1.040
 9Y0  C    H4   single  0.970  0.020  1.090
 9Y0  C    H5   single  0.970  0.020  1.090
 9Y0  C1   H6   single  0.970  0.020  1.090
 9Y0  C10  H7   single  0.970  0.020  1.090
 9Y0  C10  H8   single  0.970  0.020  1.090
 9Y0  C11  H9   single  0.970  0.020  1.090
 9Y0  C11  H10  single  0.970  0.020  1.090
 9Y0  C12  H11  single  0.970  0.020  1.090
 9Y0  C12  H12  single  0.970  0.020  1.090
 9Y0  C13  H13  single  0.930  0.020  1.080
 9Y0  C14  H14  single  0.930  0.020  1.080
 9Y0  C15  H15  single  0.970  0.020  1.090
 9Y0  C15  H16  single  0.970  0.020  1.090
 9Y0  C16  H17  single  0.970  0.020  1.090
 9Y0  C16  H18  single  0.970  0.020  1.090
 9Y0  C17  H19  single  0.970  0.020  1.090
 9Y0  C17  H20  single  0.970  0.020  1.090
 9Y0  C18  H21  single  0.970  0.020  1.090
 9Y0  C18  H22  single  0.970  0.020  1.090
 9Y0  C19  H23  single  0.970  0.020  1.090
 9Y0  C19  H24  single  0.970  0.020  1.090
 9Y0  C2   H25  single  0.970  0.020  1.090
 9Y0  C2   H26  single  0.970  0.020  1.090
 9Y0  C20  H27  single  0.970  0.020  1.090
 9Y0  C20  H28  single  0.970  0.020  1.090
 9Y0  C22  H29  single  0.970  0.020  1.090
 9Y0  C22  H30  single  0.970  0.020  1.090
 9Y0  C23  H31  single  0.970  0.020  1.090
 9Y0  C23  H32  single  0.970  0.020  1.090
 9Y0  C24  H33  single  0.970  0.020  1.090
 9Y0  C24  H34  single  0.970  0.020  1.090
 9Y0  C25  H35  single  0.970  0.020  1.090
 9Y0  C25  H36  single  0.970  0.020  1.090
 9Y0  C26  H37  single  0.970  0.020  1.090
 9Y0  C26  H38  single  0.970  0.020  1.090
 9Y0  C27  H39  single  0.970  0.020  1.090
 9Y0  C27  H40  single  0.970  0.020  1.090
 9Y0  C28  H41  single  0.970  0.020  1.090
 9Y0  C28  H42  single  0.970  0.020  1.090
 9Y0  C29  H43  single  0.970  0.020  1.090
 9Y0  C29  H44  single  0.970  0.020  1.090
 9Y0  C3   H45  single  0.970  0.020  1.090
 9Y0  C3   H46  single  0.970  0.020  1.090
 9Y0  C30  H47  single  0.970  0.020  1.090
 9Y0  C30  H48  single  0.970  0.020  1.090
 9Y0  C31  H49  single  0.970  0.020  1.090
 9Y0  C31  H50  single  0.970  0.020  1.090
 9Y0  C32  H51  single  0.970  0.020  1.090
 9Y0  C32  H52  single  0.970  0.020  1.090
 9Y0  C33  H53  single  0.970  0.020  1.090
 9Y0  C33  H54  single  0.970  0.020  1.090
 9Y0  C34  H55  single  0.970  0.020  1.090
 9Y0  C34  H56  single  0.970  0.020  1.090
 9Y0  C35  H57  single  0.970  0.020  1.090
 9Y0  C35  H58  single  0.970  0.020  1.090
 9Y0  C36  H59  single  0.970  0.020  1.090
 9Y0  C36  H60  single  0.970  0.020  1.090
 9Y0  C36  H61  single  0.970  0.020  1.090
 9Y0  C37  H62  single  0.970  0.020  1.090
 9Y0  C37  H63  single  0.970  0.020  1.090
 9Y0  C38  H64  single  0.970  0.020  1.090
 9Y0  C38  H65  single  0.970  0.020  1.090
 9Y0  C38  H66  single  0.970  0.020  1.090
 9Y0  C4   H67  single  0.970  0.020  1.090
 9Y0  C4   H68  single  0.970  0.020  1.090
 9Y0  C6   H69  single  0.970  0.020  1.090
 9Y0  C6   H70  single  0.970  0.020  1.090
 9Y0  C7   H71  single  0.970  0.020  1.090
 9Y0  C7   H72  single  0.970  0.020  1.090
 9Y0  C8   H73  single  0.970  0.020  1.090
 9Y0  C8   H74  single  0.970  0.020  1.090
 9Y0  C9   H75  single  0.970  0.020  1.090
 9Y0  C9   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
 9Y0  H2   N    H1   105.84  3.000
 9Y0  H2   N    C4   109.59  3.000
 9Y0  H1   N    C4   109.61  3.000
 9Y0  H5   C    H4   108.01  3.000
 9Y0  H5   C    O5   111.33  3.000
 9Y0  H4   C    O5   109.61  3.000
 9Y0  H5   C    C1   108.42  3.000
 9Y0  H4   C    C1   109.79  3.000
 9Y0  O5   C    C1   109.65  3.000
 9Y0  H6   C1   O7   110.25  3.000
 9Y0  H6   C1   C2   106.78  3.000
 9Y0  O7   C1   C2   110.92  3.000
 9Y0  H6   C1   C    106.30  3.000
 9Y0  C2   C1   C    115.11  3.000
 9Y0  O7   C1   C    107.35  3.000
 9Y0  H8   C10  H7   106.00  3.000
 9Y0  H8   C10  C9   109.17  3.000
 9Y0  H7   C10  C9   109.51  3.000
 9Y0  H8   C10  C11  109.44  3.000
 9Y0  H7   C10  C11  109.46  3.000
 9Y0  C9   C10  C11  113.02  3.000
 9Y0  H10  C11  H9   106.06  3.000
 9Y0  H10  C11  C12  108.68  3.000
 9Y0  H9   C11  C12  109.55  3.000
 9Y0  H10  C11  C10  109.64  3.000
 9Y0  H9   C11  C10  109.51  3.000
 9Y0  C12  C11  C10  113.15  3.000
 9Y0  H12  C12  H11  106.32  3.000
 9Y0  H12  C12  C13  109.35  3.000
 9Y0  H11  C12  C13  111.31  3.000
 9Y0  H12  C12  C11  108.95  3.000
 9Y0  H11  C12  C11  108.97  3.000
 9Y0  C13  C12  C11  111.77  3.000
 9Y0  H13  C13  C14  117.46  3.000
 9Y0  H13  C13  C12  115.31  3.000
 9Y0  C14  C13  C12  127.16  3.000
 9Y0  H14  C14  C15  114.86  3.000
 9Y0  H14  C14  C13  117.49  3.000
 9Y0  C15  C14  C13  127.64  3.000
 9Y0  H16  C15  H15  106.07  3.000
 9Y0  H16  C15  C16  109.63  3.000
 9Y0  H15  C15  C16  108.42  3.000
 9Y0  H16  C15  C14  111.23  3.000
 9Y0  H15  C15  C14  108.73  3.000
 9Y0  C16  C15  C14  112.51  3.000
 9Y0  H18  C16  H17  106.15  3.000
 9Y0  H18  C16  C17  109.37  3.000
 9Y0  H17  C16  C17  109.56  3.000
 9Y0  H18  C16  C15  109.24  3.000
 9Y0  H17  C16  C15  109.45  3.000
 9Y0  C17  C16  C15  112.85  3.000
 9Y0  H20  C17  H19  105.99  3.000
 9Y0  H20  C17  C18  109.44  3.000
 9Y0  H19  C17  C18  109.35  3.000
 9Y0  H20  C17  C16  109.36  3.000
 9Y0  H19  C17  C16  109.24  3.000
 9Y0  C18  C17  C16  113.21  3.000
 9Y0  H22  C18  H21  105.99  3.000
 9Y0  H22  C18  C19  109.28  3.000
 9Y0  H21  C18  C19  109.31  3.000
 9Y0  H22  C18  C17  109.29  3.000
 9Y0  H21  C18  C17  109.44  3.000
 9Y0  C19  C18  C17  113.27  3.000
 9Y0  H24  C19  H23  105.98  3.000
 9Y0  H24  C19  C20  109.38  3.000
 9Y0  H23  C19  C20  109.37  3.000
 9Y0  H24  C19  C18  109.32  3.000
 9Y0  H23  C19  C18  109.28  3.000
 9Y0  C20  C19  C18  113.25  3.000
 9Y0  H26  C2   H25  106.26  3.000
 9Y0  H26  C2   O3   109.15  3.000
 9Y0  H25  C2   O3   112.87  3.000
 9Y0  H26  C2   C1   109.03  3.000
 9Y0  H25  C2   C1   106.91  3.000
 9Y0  O3   C2   C1   112.37  3.000
 9Y0  H28  C20  H27  105.94  3.000
 9Y0  H28  C20  C37  109.20  3.000
 9Y0  H27  C20  C37  109.25  3.000
 9Y0  H28  C20  C19  109.38  3.000
 9Y0  H27  C20  C19  109.39  3.000
 9Y0  C37  C20  C19  113.40  3.000
 9Y0  H30  C22  H29  105.41  3.000
 9Y0  H30  C22  C23  110.41  3.000
 9Y0  H29  C22  C23  110.78  3.000
 9Y0  H30  C22  C21  107.80  3.000
 9Y0  H29  C22  C21  108.43  3.000
 9Y0  C23  C22  C21  113.63  3.000
 9Y0  H32  C23  H31  106.39  3.000
 9Y0  H32  C23  C24  109.45  3.000
 9Y0  H31  C23  C24  109.09  3.000
 9Y0  H32  C23  C22  109.89  3.000
 9Y0  H31  C23  C22  109.64  3.000
 9Y0  C24  C23  C22  112.20  3.000
 9Y0  H34  C24  H33  106.12  3.000
 9Y0  H34  C24  C25  109.39  3.000
 9Y0  H33  C24  C25  109.52  3.000
 9Y0  H34  C24  C23  109.36  3.000
 9Y0  H33  C24  C23  109.82  3.000
 9Y0  C25  C24  C23  112.42  3.000
 9Y0  H36  C25  H35  105.97  3.000
 9Y0  H36  C25  C26  109.38  3.000
 9Y0  H35  C25  C26  109.15  3.000
 9Y0  H36  C25  C24  109.30  3.000
 9Y0  H35  C25  C24  109.10  3.000
 9Y0  C26  C25  C24  113.66  3.000
 9Y0  H38  C26  H37  106.06  3.000
 9Y0  H38  C26  C27  109.38  3.000
 9Y0  H37  C26  C27  109.46  3.000
 9Y0  H38  C26  C25  109.32  3.000
 9Y0  H37  C26  C25  109.63  3.000
 9Y0  C27  C26  C25  112.77  3.000
 9Y0  H40  C27  H39  105.91  3.000
 9Y0  H40  C27  C28  109.33  3.000
 9Y0  H39  C27  C28  109.19  3.000
 9Y0  H40  C27  C26  109.27  3.000
 9Y0  H39  C27  C26  109.10  3.000
 9Y0  C28  C27  C26  113.75  3.000
 9Y0  H42  C28  H41  106.02  3.000
 9Y0  H42  C28  C29  109.38  3.000
 9Y0  H41  C28  C29  109.39  3.000
 9Y0  H42  C28  C27  109.36  3.000
 9Y0  H41  C28  C27  109.59  3.000
 9Y0  C29  C28  C27  112.87  3.000
 9Y0  H44  C29  H43  105.90  3.000
 9Y0  H44  C29  C30  109.32  3.000
 9Y0  H43  C29  C30  109.26  3.000
 9Y0  H44  C29  C28  109.26  3.000
 9Y0  H43  C29  C28  109.13  3.000
 9Y0  C30  C29  C28  113.69  3.000
 9Y0  H46  C3   H45  106.91  3.000
 9Y0  H46  C3   O1   110.28  3.000
 9Y0  H45  C3   O1   111.85  3.000
 9Y0  H46  C3   C4   110.01  3.000
 9Y0  H45  C3   C4   108.18  3.000
 9Y0  O1   C3   C4   109.55  3.000
 9Y0  H48  C30  H47  105.99  3.000
 9Y0  H48  C30  C31  109.38  3.000
 9Y0  H47  C30  C31  109.33  3.000
 9Y0  H48  C30  C29  109.38  3.000
 9Y0  H47  C30  C29  109.53  3.000
 9Y0  C31  C30  C29  112.99  3.000
 9Y0  H50  C31  H49  105.90  3.000
 9Y0  H50  C31  C32  109.32  3.000
 9Y0  H49  C31  C32  109.32  3.000
 9Y0  H50  C31  C30  109.27  3.000
 9Y0  H49  C31  C30  109.18  3.000
 9Y0  C32  C31  C30  113.57  3.000
 9Y0  H52  C32  H51  105.96  3.000
 9Y0  H52  C32  C33  109.37  3.000
 9Y0  H51  C32  C33  109.29  3.000
 9Y0  H52  C32  C31  109.38  3.000
 9Y0  H51  C32  C31  109.47  3.000
 9Y0  C33  C32  C31  113.12  3.000
 9Y0  H54  C33  H53  105.92  3.000
 9Y0  H54  C33  C34  109.33  3.000
 9Y0  H53  C33  C34  109.37  3.000
 9Y0  H54  C33  C32  109.29  3.000
 9Y0  H53  C33  C32  109.22  3.000
 9Y0  C34  C33  C32  113.44  3.000
 9Y0  H56  C34  H55  105.92  3.000
 9Y0  H56  C34  C35  109.31  3.000
 9Y0  H55  C34  C35  109.21  3.000
 9Y0  H56  C34  C33  109.41  3.000
 9Y0  H55  C34  C33  109.44  3.000
 9Y0  C35  C34  C33  113.28  3.000
 9Y0  H58  C35  H57  105.99  3.000
 9Y0  H58  C35  C36  109.64  3.000
 9Y0  H57  C35  C36  109.64  3.000
 9Y0  H58  C35  C34  109.22  3.000
 9Y0  H57  C35  C34  109.21  3.000
 9Y0  C36  C35  C34  112.91  3.000
 9Y0  H61  C36  H60  107.59  3.000
 9Y0  H61  C36  H59  107.45  3.000
 9Y0  H60  C36  H59  107.64  3.000
 9Y0  H61  C36  C35  111.16  3.000
 9Y0  H60  C36  C35  111.67  3.000
 9Y0  H59  C36  C35  111.13  3.000
 9Y0  H63  C37  H62  106.02  3.000
 9Y0  H63  C37  C38  109.54  3.000
 9Y0  H62  C37  C38  109.67  3.000
 9Y0  H63  C37  C20  109.31  3.000
 9Y0  H62  C37  C20  109.25  3.000
 9Y0  C38  C37  C20  112.83  3.000
 9Y0  H66  C38  H65  107.61  3.000
 9Y0  H66  C38  H64  107.60  3.000
 9Y0  H65  C38  H64  107.42  3.000
 9Y0  H66  C38  C37  111.70  3.000
 9Y0  H65  C38  C37  111.23  3.000
 9Y0  H64  C38  C37  111.08  3.000
 9Y0  H68  C4   H67  106.43  3.000
 9Y0  H68  C4   C3   107.13  3.000
 9Y0  H67  C4   C3   108.64  3.000
 9Y0  H68  C4   N    113.75  3.000
 9Y0  H67  C4   N    108.60  3.000
 9Y0  C3   C4   N    112.04  3.000
 9Y0  O5   C5   O4   123.41  3.000
 9Y0  O4   C5   C6   125.33  3.000
 9Y0  O5   C5   C6   111.26  3.000
 9Y0  H70  C6   H69  105.18  3.000
 9Y0  H70  C6   C7   110.58  3.000
 9Y0  H69  C6   C7   110.40  3.000
 9Y0  H70  C6   C5   108.54  3.000
 9Y0  H69  C6   C5   107.36  3.000
 9Y0  C7   C6   C5   114.33  3.000
 9Y0  H72  C7   H71  106.40  3.000
 9Y0  H72  C7   C8   109.24  3.000
 9Y0  H71  C7   C8   109.68  3.000
 9Y0  H72  C7   C6   109.93  3.000
 9Y0  H71  C7   C6   110.22  3.000
 9Y0  C8   C7   C6   111.25  3.000
 9Y0  H74  C8   H73  105.77  3.000
 9Y0  H74  C8   C9   109.31  3.000
 9Y0  H73  C8   C9   109.88  3.000
 9Y0  H74  C8   C7   109.42  3.000
 9Y0  H73  C8   C7   108.97  3.000
 9Y0  C9   C8   C7   113.22  3.000
 9Y0  H76  C9   H75  106.01  3.000
 9Y0  H76  C9   C8   109.48  3.000
 9Y0  H75  C9   C8   109.48  3.000
 9Y0  H76  C9   C10  109.44  3.000
 9Y0  H75  C9   C10  109.11  3.000
 9Y0  C8   C9   C10  113.09  3.000
 9Y0  P    O1   C3   121.14  3.000
 9Y0  P    O3   C2   119.47  3.000
 9Y0  C21  O7   C1   119.23  3.000
 9Y0  O3   P    O2   110.18  3.000
 9Y0  O2   P    O1   106.86  3.000
 9Y0  O3   P    O1    98.34  3.000
 9Y0  O2   P    O    120.70  3.000
 9Y0  O1   P    O    110.24  3.000
 9Y0  O3   P    O    108.22  3.000
 9Y0  O7   C21  O6   123.69  3.000
 9Y0  O7   C21  C22  111.22  3.000
 9Y0  O6   C21  C22  125.09  3.000
 9Y0  C5   O5   C    118.26  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
 9Y0  Var_01  C15  C14  C13  C12     2.03   0.0  2
 9Y0  Var_02  O1   C3   C4   N      62.65  30.0  1
 9Y0  Var_03  C6   C5   O5   C     176.62  30.0  1
 9Y0  Var_04  O6   C21  O7   C1      3.53  30.0  1
 9Y0  Var_05  C13  C12  C11  C10   177.39  30.0  2
 9Y0  Var_06  C7   C8   C9   C10   176.90  30.0  3
 9Y0  Var_07  C14  C13  C12  C11    99.39  30.0  1
 9Y0  Var_08  C8   C9   C10  C11   178.67  30.0  3
 9Y0  Var_09  C9   C10  C11  C12   177.08  30.0  3
 9Y0  Var_10  C16  C15  C14  C13   127.88  30.0  1
 9Y0  Var_11  C17  C16  C15  C14   176.86  30.0  2
 9Y0  Var_12  C18  C17  C16  C15  -178.59  30.0  1
 9Y0  Var_13  C19  C18  C17  C16   180.00  30.0  2
 9Y0  Var_14  C20  C19  C18  C17  -179.50  30.0  3
 9Y0  Var_15  C37  C20  C19  C18   179.91  30.0  2
 9Y0  Var_16  C38  C37  C20  C19   179.93  30.0  3
 9Y0  Var_17  O1   P    O3   C2   -158.34  30.0  3
 9Y0  Var_18  C24  C23  C22  C21  -175.92  30.0  2
 9Y0  Var_19  C25  C24  C23  C22   179.80  30.0  1
 9Y0  Var_20  C26  C25  C24  C23  -177.47  30.0  2
 9Y0  Var_21  C27  C26  C25  C24   179.81  30.0  1
 9Y0  Var_22  C28  C27  C26  C25  -178.29  30.0  2
 9Y0  Var_23  C29  C28  C27  C26   179.89  30.0  1
 9Y0  Var_24  C30  C29  C28  C27  -178.88  30.0  1
 9Y0  Var_25  C31  C30  C29  C28  -179.99  30.0  1
 9Y0  Var_26  C32  C31  C30  C29  -179.41  30.0  1
 9Y0  Var_27  O3   P    O1   C3    -68.07  30.0  1
 9Y0  Var_28  C33  C32  C31  C30  -179.92  30.0  1
 9Y0  Var_29  C34  C33  C32  C31  -179.84  30.0  1
 9Y0  Var_30  C35  C34  C33  C32  -179.96  30.0  3
 9Y0  Var_31  C36  C35  C34  C33   179.90  30.0  3
 9Y0  Var_32  C8   C7   C6   C5    176.13  30.0  1
 9Y0  Var_33  C9   C8   C7   C6    179.94  30.0  2
 9Y0  Var_34  O5   C5   C6   C7    169.79  30.0  3
 9Y0  Var_35  H64  C38  C37  C20   -60.14  30.0  3
 9Y0  Var_36  H1   N    C4   C3     73.44  30.0  3
 9Y0  Var_37  H59  C36  C35  C34    59.22  30.0  3
 9Y0  Var_38  H4   C    O5   C5     75.33  30.0  3
 9Y0  Var_39  H25  C2   O3   P      -2.53  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
 9Y0  chir_01  C1  C  O7  C2  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
 9Y0  plan-1  C12  0.020
 9Y0  plan-1  C13  0.020
 9Y0  plan-1  C14  0.020
 9Y0  plan-1  C15  0.020
 9Y0  plan-1  H13  0.020
 9Y0  plan-1  H14  0.020
 9Y0  plan-2  C5   0.020
 9Y0  plan-2  C6   0.020
 9Y0  plan-2  O4   0.020
 9Y0  plan-2  O5   0.020
 9Y0  plan-3  C22  0.020
 9Y0  plan-3  O6   0.020
 9Y0  plan-3  O7   0.020
 9Y0  plan-3  C21  0.020

