# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:27:37 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  125  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 OK
;

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  -0.834    4.6022  -2.7023  -1.5557
 9Y0  C    C  CH2   0  -0.193   -0.2096  -5.0973   0.4586
 9Y0  O    O  O     0  -0.761    1.8262  -4.7024  -3.9993
 9Y0  C1   C  CH1   0  -0.040   -1.2128  -5.0547  -0.6741
 9Y0  C10  C  CH2   0  -0.413    5.7898   0.8901   2.4806
 9Y0  C11  C  CH2   0  -0.411    7.0566   1.1005   3.2993
 9Y0  C12  C  CH2   0  -0.490    7.6580   2.4974   3.1285
 9Y0  C13  C  C1    0  -0.226    8.8616   2.6932   3.9980
 9Y0  C14  C  C1    0  -0.204   10.1409   2.6306   3.6304
 9Y0  C15  C  CH2   0  -0.487   10.6882   2.3923   2.2579
 9Y0  C16  C  CH2   0  -0.415   11.7028   3.4566   1.8404
 9Y0  C17  C  CH2   0  -0.413   12.3222   3.1802   0.4765
 9Y0  C18  C  CH2   0  -0.412   13.3633   4.2146   0.0687
 9Y0  C19  C  CH2   0  -0.411   13.9837   3.9377  -1.2952
 9Y0  C2   C  CH2   0  -0.196   -0.6042  -4.9960  -2.0630
 9Y0  C20  C  CH2   0  -0.406   15.0360   4.9629  -1.6971
 9Y0  C22  C  CH2   0  -0.586   -4.0491  -2.6972  -0.4822
 9Y0  C23  C  CH2   0  -0.419   -5.5448  -2.7191  -0.7543
 9Y0  C24  C  CH2   0  -0.416   -6.1975  -1.4047  -0.3447
 9Y0  C25  C  CH2   0  -0.413   -7.7056  -1.3811  -0.5590
 9Y0  C26  C  CH2   0  -0.411   -8.3376  -0.0693  -0.1101
 9Y0  C27  C  CH2   0  -0.412   -9.8516  -0.0267  -0.2744
 9Y0  C28  C  CH2   0  -0.411  -10.4589   1.2871   0.2025
 9Y0  C29  C  CH2   0  -0.412  -11.9759   1.3434   0.0753
 9Y0  C3   C  CH2   0  -0.206    3.1359  -1.8203  -3.3739
 9Y0  C30  C  CH2   0  -0.411  -12.5644   2.6603   0.5671
 9Y0  C31  C  CH2   0  -0.411  -14.0826   2.7265   0.4617
 9Y0  C32  C  CH2   0  -0.410  -14.6590   4.0464   0.9597
 9Y0  C33  C  CH2   0  -0.411  -16.1775   4.1201   0.8632
 9Y0  C34  C  CH2   0  -0.405  -16.7466   5.4425   1.3623
 9Y0  C35  C  CH2   0  -0.418  -18.2648   5.5251   1.2629
 9Y0  C36  C  CH3   0  -0.662  -18.8180   6.8511   1.7666
 9Y0  C37  C  CH2   0  -0.418   15.6603   4.6864  -3.0593
 9Y0  C38  C  CH3   0  -0.662   16.7091   5.7187  -3.4489
 9Y0  C4   C  CH2   0  -0.351    4.0396  -1.4896  -2.2019
 9Y0  C5   C  C     0   0.629    1.5539  -3.7334   1.2358
 9Y0  C6   C  CH2   0  -0.591    2.0848  -2.3267   1.2018
 9Y0  C7   C  CH2   0  -0.438    3.4075  -2.1517   1.9301
 9Y0  C8   C  CH2   0  -0.425    3.9358  -0.7254   1.8329
 9Y0  C9   C  CH2   0  -0.410    5.2286  -0.5200   2.6108
 9Y0  O1   O  O2    0  -0.598    1.8733  -2.3226  -2.9720
 9Y0  O2   O  OH1   0  -0.781    2.5771  -4.3344  -1.5577
 9Y0  O3   O  O2    0  -0.594    0.1463  -3.8112  -2.2592
 9Y0  O4   O  O     0  -0.460    2.0805  -4.6637   1.7936
 9Y0  O5   O  O2    0  -0.450    0.4003  -3.8207   0.5890
 9Y0  O6   O  O     0  -0.448   -3.8321  -4.9224  -1.3866
 9Y0  O7   O  O2    0  -0.467   -2.0663  -3.9328  -0.4337
 9Y0  P    P  P     0   1.391    1.6938  -3.9316  -2.7288
 9Y0  H1   H  HNH2  0   0.458    5.3360  -3.1151  -2.1293
 9Y0  H2   H  HNH2  0   0.454    5.0349  -2.4842  -0.6609
 9Y0  H4   H  HCH2  0   0.256   -0.7137  -5.3599   1.3923
 9Y0  H5   H  HCH2  0   0.247    0.5283  -5.8737   0.2486
 9Y0  H6   H  HCH1  0   0.272   -1.7829  -5.9878  -0.6232
 9Y0  H7   H  HCH2  0   0.211    5.0301   1.6158   2.7910
 9Y0  H8   H  HCH2  0   0.210    5.9972   1.1012   1.4256
 9Y0  H9   H  HCH2  0   0.215    6.8405   0.9219   4.3580
 9Y0  H10  H  HCH2  0   0.215    7.8076   0.3569   3.0136
 9Y0  H11  H  HCH2  0   0.228    7.8991   2.6551   2.0746
 9Y0  H12  H  HCH2  0   0.227    6.8998   3.2442   3.3858
 9Y0  H13  H  H     0   0.227    8.6505   2.8575   5.0514
 9Y0  H14  H  H     0   0.226   10.8924   2.7589   4.4059
 9Y0  H15  H  HCH2  0   0.228   11.1854   1.4150   2.2419
 9Y0  H16  H  HCH2  0   0.229    9.8877   2.3372   1.5162
 9Y0  H17  H  HCH2  0   0.215   11.2184   4.4384   1.8311
 9Y0  H18  H  HCH2  0   0.212   12.4953   3.5148   2.5944
 9Y0  H19  H  HCH2  0   0.208   12.7826   2.1857   0.4841
 9Y0  H20  H  HCH2  0   0.209   11.5311   3.1411  -0.2805
 9Y0  H21  H  HCH2  0   0.207   12.9060   5.2104   0.0636
 9Y0  H22  H  HCH2  0   0.207   14.1546   4.2494   0.8258
 9Y0  H23  H  HCH2  0   0.206   14.4329   2.9381  -1.2919
 9Y0  H24  H  HCH2  0   0.206   13.1938   3.9110  -2.0541
 9Y0  H25  H  HCH2  0   0.238   -0.0046  -5.9032  -2.1919
 9Y0  H26  H  HCH2  0   0.252   -1.3976  -5.0371  -2.8133
 9Y0  H27  H  HCH2  0   0.205   14.5872   5.9629  -1.7014
 9Y0  H28  H  HCH2  0   0.205   15.8255   4.9906  -0.9376
 9Y0  H29  H  HCH2  0   0.271   -3.8562  -2.4683   0.5700
 9Y0  H30  H  HCH2  0   0.277   -3.5720  -1.8881  -1.0459
 9Y0  H31  H  HCH2  0   0.226   -5.7301  -2.9086  -1.8148
 9Y0  H32  H  HCH2  0   0.225   -6.0105  -3.5420  -0.2053
 9Y0  H33  H  HCH2  0   0.212   -5.9844  -1.2098   0.7122
 9Y0  H34  H  HCH2  0   0.213   -5.7383  -0.5803  -0.9013
 9Y0  H35  H  HCH2  0   0.209   -7.9292  -1.5550  -1.6171
 9Y0  H36  H  HCH2  0   0.208   -8.1635  -2.2119  -0.0108
 9Y0  H37  H  HCH2  0   0.206   -8.0867   0.1074   0.9420
 9Y0  H38  H  HCH2  0   0.207   -7.8883   0.7591  -0.6692
 9Y0  H39  H  HCH2  0   0.207  -10.1112  -0.1897  -1.3264
 9Y0  H40  H  HCH2  0   0.206  -10.3011  -0.8576   0.2807
 9Y0  H41  H  HCH2  0   0.205  -10.1794   1.4529   1.2492
 9Y0  H42  H  HCH2  0   0.206  -10.0165   2.1161  -0.3614
 9Y0  H43  H  HCH2  0   0.206  -12.2611   1.1848  -0.9708
 9Y0  H44  H  HCH2  0   0.206  -12.4191   0.5144   0.6384
 9Y0  H45  H  HCH2  0   0.274    2.9549  -0.8893  -3.9112
 9Y0  H46  H  HCH2  0   0.242    3.6420  -2.4966  -4.0718
 9Y0  H47  H  HCH2  0   0.205  -12.2676   2.8206   1.6099
 9Y0  H48  H  HCH2  0   0.206  -12.1248   3.4878  -0.0011
 9Y0  H49  H  HCH2  0   0.206  -14.3825   2.5691  -0.5805
 9Y0  H50  H  HCH2  0   0.206  -14.5231   1.9000   1.0306
 9Y0  H51  H  HCH2  0   0.205  -14.3544   4.2041   2.0006
 9Y0  H52  H  HCH2  0   0.206  -14.2187   4.8719   0.3890
 9Y0  H53  H  HCH2  0   0.205  -16.4833   3.9633  -0.1775
 9Y0  H54  H  HCH2  0   0.206  -16.6187   3.2956   1.4345
 9Y0  H55  H  HCH2  0   0.205  -16.4437   5.5981   2.4041
 9Y0  H56  H  HCH2  0   0.205  -16.3014   6.2667   0.7935
 9Y0  H57  H  HCH2  0   0.209  -18.5680   5.3727   0.2222
 9Y0  H58  H  HCH2  0   0.210  -18.7096   4.7017   1.8305
 9Y0  H59  H  HCH3  0   0.215  -18.3975   7.6899   1.2085
 9Y0  H60  H  HCH3  0   0.225  -19.9030   6.8989   1.6672
 9Y0  H61  H  HCH3  0   0.216  -18.5766   7.0042   2.8201
 9Y0  H62  H  HCH2  0   0.209   16.1097   3.6884  -3.0543
 9Y0  H63  H  HCH2  0   0.210   14.8733   4.6595  -3.8194
 9Y0  H64  H  HCH3  0   0.215   16.2758   6.7196  -3.4975
 9Y0  H65  H  HCH3  0   0.215   17.5227   5.7497  -2.7215
 9Y0  H66  H  HCH3  0   0.225   17.1465   5.5009  -4.4240
 9Y0  H67  H  HCH2  0   0.284    3.4874  -0.9320  -1.4473
 9Y0  H68  H  HCH2  0   0.304    4.8700  -0.8732  -2.5400
 9Y0  H69  H  HCH2  0   0.257    2.1615  -2.0282   0.1523
 9Y0  H70  H  HCH2  0   0.278    1.3267  -1.6647   1.6316
 9Y0  H71  H  HCH2  0   0.238    3.2828  -2.4166   2.9830
 9Y0  H72  H  HCH2  0   0.216    4.1535  -2.8485   1.5349
 9Y0  H73  H  HCH2  0   0.202    4.0994  -0.4557   0.7822
 9Y0  H74  H  HCH2  0   0.224    3.1746  -0.0289   2.1992
 9Y0  H75  H  HCH2  0   0.211    5.9799  -1.2403   2.2686
 9Y0  H76  H  HCH2  0   0.214    5.0519  -0.7463   3.6679
 9Y0  H77  H  HOH1  0   0.475    3.8371  -3.4482  -1.4226
 9Y0  C21  C  C     0   0.611   -3.3385  -3.9762  -0.8275

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  1.529  0.020  1.529
 9Y0  C15  C14  single  1.497  0.020  1.497
 9Y0  C33  C34  single  1.524  0.020  1.524
 9Y0  C33  C32  single  1.523  0.020  1.523
 9Y0  C14  C13  double  1.332  0.020  1.332
 9Y0  C34  C35  single  1.524  0.020  1.524
 9Y0  C35  C36  single  1.523  0.020  1.523
 9Y0  C32  C31  single  1.524  0.020  1.524
 9Y0  C13  C12  single  1.498  0.020  1.498
 9Y0  C31  C30  single  1.523  0.020  1.523
 9Y0  C12  C11  single  1.530  0.020  1.530
 9Y0  C30  C29  single  1.524  0.020  1.524
 9Y0  C11  C10  single  1.523  0.020  1.523
 9Y0  C29  C28  single  1.523  0.020  1.523
 9Y0  C10  C9   single  1.523  0.020  1.523
 9Y0  C28  C27  single  1.524  0.020  1.524
 9Y0  C9   C8   single  1.523  0.020  1.523
 9Y0  C27  C26  single  1.523  0.020  1.523
 9Y0  C8   C7   single  1.524  0.020  1.524
 9Y0  C26  C25  single  1.524  0.020  1.524
 9Y0  C25  C24  single  1.523  0.020  1.523
 9Y0  C7   C6   single  1.520  0.020  1.520
 9Y0  C6   C5   single  1.504  0.020  1.504
 9Y0  C24  C23  single  1.524  0.020  1.524
 9Y0  C23  C22  single  1.520  0.020  1.520
 9Y0  C5   O5   single  1.325  0.020  1.325
 9Y0  C5   O4   double  1.206  0.020  1.206
 9Y0  O5   C    single  1.421  0.020  1.421
 9Y0  O6   C21  double  1.205  0.020  1.205
 9Y0  C21  C22  single  1.503  0.020  1.503
 9Y0  C21  O7   single  1.332  0.020  1.332
 9Y0  C    C1   single  1.514  0.020  1.514
 9Y0  O7   C1   single  1.430  0.020  1.430
 9Y0  C1   C2   single  1.517  0.020  1.517
 9Y0  C2   O3   single  1.416  0.020  1.416
 9Y0  O3   P    single  1.622  0.020  1.622
 9Y0  C3   C4   single  1.516  0.020  1.516
 9Y0  C3   O1   single  1.417  0.020  1.417
 9Y0  C4   N    single  1.485  0.020  1.485
 9Y0  P    O1   single  1.637  0.020  1.637
 9Y0  P    O    double  1.492  0.020  1.492
 9Y0  P    O2   single  1.521  0.020  1.521
 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
 9Y0  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
 9Y0  H2   N    H1   106.00  3.000
 9Y0  H2   N    C4   111.64  3.000
 9Y0  H1   N    C4   111.02  3.000
 9Y0  H5   C    H4   107.77  3.000
 9Y0  H5   C    O5   111.51  3.000
 9Y0  H4   C    O5   109.60  3.000
 9Y0  H5   C    C1   108.90  3.000
 9Y0  H4   C    C1   109.90  3.000
 9Y0  O5   C    C1   109.14  3.000
 9Y0  H6   C1   O7   110.49  3.000
 9Y0  H6   C1   C2   106.52  3.000
 9Y0  O7   C1   C2   111.27  3.000
 9Y0  H6   C1   C    106.64  3.000
 9Y0  C2   C1   C    114.85  3.000
 9Y0  O7   C1   C    106.97  3.000
 9Y0  H8   C10  H7   106.05  3.000
 9Y0  H8   C10  C9   109.29  3.000
 9Y0  H7   C10  C9   109.48  3.000
 9Y0  H8   C10  C11  109.49  3.000
 9Y0  H7   C10  C11  109.45  3.000
 9Y0  C9   C10  C11  112.85  3.000
 9Y0  H10  C11  H9   106.08  3.000
 9Y0  H10  C11  C12  108.74  3.000
 9Y0  H9   C11  C12  109.53  3.000
 9Y0  H10  C11  C10  109.66  3.000
 9Y0  H9   C11  C10  109.45  3.000
 9Y0  C12  C11  C10  113.14  3.000
 9Y0  H12  C12  H11  106.32  3.000
 9Y0  H12  C12  C13  109.32  3.000
 9Y0  H11  C12  C13  111.33  3.000
 9Y0  H12  C12  C11  108.92  3.000
 9Y0  H11  C12  C11  109.04  3.000
 9Y0  C13  C12  C11  111.74  3.000
 9Y0  H13  C13  C14  117.45  3.000
 9Y0  H13  C13  C12  115.24  3.000
 9Y0  C14  C13  C12  127.25  3.000
 9Y0  H14  C14  C15  114.84  3.000
 9Y0  H14  C14  C13  117.46  3.000
 9Y0  C15  C14  C13  127.70  3.000
 9Y0  H16  C15  H15  106.10  3.000
 9Y0  H16  C15  C16  109.63  3.000
 9Y0  H15  C15  C16  108.39  3.000
 9Y0  H16  C15  C14  111.26  3.000
 9Y0  H15  C15  C14  108.73  3.000
 9Y0  C16  C15  C14  112.48  3.000
 9Y0  H18  C16  H17  106.16  3.000
 9Y0  H18  C16  C17  109.37  3.000
 9Y0  H17  C16  C17  109.57  3.000
 9Y0  H18  C16  C15  109.22  3.000
 9Y0  H17  C16  C15  109.45  3.000
 9Y0  C17  C16  C15  112.84  3.000
 9Y0  H20  C17  H19  106.00  3.000
 9Y0  H20  C17  C18  109.44  3.000
 9Y0  H19  C17  C18  109.33  3.000
 9Y0  H20  C17  C16  109.36  3.000
 9Y0  H19  C17  C16  109.23  3.000
 9Y0  C18  C17  C16  113.23  3.000
 9Y0  H22  C18  H21  106.00  3.000
 9Y0  H22  C18  C19  109.28  3.000
 9Y0  H21  C18  C19  109.32  3.000
 9Y0  H22  C18  C17  109.28  3.000
 9Y0  H21  C18  C17  109.46  3.000
 9Y0  C19  C18  C17  113.24  3.000
 9Y0  H24  C19  H23  105.98  3.000
 9Y0  H24  C19  C20  109.37  3.000
 9Y0  H23  C19  C20  109.36  3.000
 9Y0  H24  C19  C18  109.32  3.000
 9Y0  H23  C19  C18  109.27  3.000
 9Y0  C20  C19  C18  113.27  3.000
 9Y0  H26  C2   H25  106.59  3.000
 9Y0  H26  C2   O3   108.73  3.000
 9Y0  H25  C2   O3   112.74  3.000
 9Y0  H26  C2   C1   109.62  3.000
 9Y0  H25  C2   C1   107.17  3.000
 9Y0  O3   C2   C1   111.82  3.000
 9Y0  H28  C20  H27  105.95  3.000
 9Y0  H28  C20  C37  109.21  3.000
 9Y0  H27  C20  C37  109.26  3.000
 9Y0  H28  C20  C19  109.38  3.000
 9Y0  H27  C20  C19  109.41  3.000
 9Y0  C37  C20  C19  113.38  3.000
 9Y0  H30  C22  H29  105.28  3.000
 9Y0  H30  C22  C23  110.30  3.000
 9Y0  H29  C22  C23  110.40  3.000
 9Y0  H30  C22  C21  107.72  3.000
 9Y0  H29  C22  C21  108.40  3.000
 9Y0  C23  C22  C21  114.31  3.000
 9Y0  H32  C23  H31  106.52  3.000
 9Y0  H32  C23  C24  109.38  3.000
 9Y0  H31  C23  C24  109.74  3.000
 9Y0  H32  C23  C22  109.88  3.000
 9Y0  H31  C23  C22  110.05  3.000
 9Y0  C24  C23  C22  111.16  3.000
 9Y0  H34  C24  H33  105.94  3.000
 9Y0  H34  C24  C25  109.38  3.000
 9Y0  H33  C24  C25  108.99  3.000
 9Y0  H34  C24  C23  109.45  3.000
 9Y0  H33  C24  C23  109.24  3.000
 9Y0  C25  C24  C23  113.56  3.000
 9Y0  H36  C25  H35  106.11  3.000
 9Y0  H36  C25  C26  109.39  3.000
 9Y0  H35  C25  C26  109.67  3.000
 9Y0  H36  C25  C24  109.37  3.000
 9Y0  H35  C25  C24  109.60  3.000
 9Y0  C26  C25  C24  112.49  3.000
 9Y0  H38  C26  H37  105.91  3.000
 9Y0  H38  C26  C27  109.35  3.000
 9Y0  H37  C26  C27  109.06  3.000
 9Y0  H38  C26  C25  109.30  3.000
 9Y0  H37  C26  C25  109.06  3.000
 9Y0  C27  C26  C25  113.86  3.000
 9Y0  H40  C27  H39  106.04  3.000
 9Y0  H40  C27  C28  109.38  3.000
 9Y0  H39  C27  C28  109.53  3.000
 9Y0  H40  C27  C26  109.38  3.000
 9Y0  H39  C27  C26  109.56  3.000
 9Y0  C28  C27  C26  112.73  3.000
 9Y0  H42  C28  H41  105.91  3.000
 9Y0  H42  C28  C29  109.34  3.000
 9Y0  H41  C28  C29  109.15  3.000
 9Y0  H42  C28  C27  109.28  3.000
 9Y0  H41  C28  C27  109.12  3.000
 9Y0  C29  C28  C27  113.74  3.000
 9Y0  H44  C29  H43  106.01  3.000
 9Y0  H44  C29  C30  109.37  3.000
 9Y0  H43  C29  C30  109.43  3.000
 9Y0  H44  C29  C28  109.39  3.000
 9Y0  H43  C29  C28  109.48  3.000
 9Y0  C30  C29  C28  112.93  3.000
 9Y0  H46  C3   H45  106.85  3.000
 9Y0  H46  C3   O1   111.93  3.000
 9Y0  H45  C3   O1   107.14  3.000
 9Y0  H46  C3   C4   110.58  3.000
 9Y0  H45  C3   C4   107.08  3.000
 9Y0  O1   C3   C4   112.90  3.000
 9Y0  H48  C30  H47  105.92  3.000
 9Y0  H48  C30  C31  109.34  3.000
 9Y0  H47  C30  C31  109.23  3.000
 9Y0  H48  C30  C29  109.28  3.000
 9Y0  H47  C30  C29  109.20  3.000
 9Y0  C31  C30  C29  113.58  3.000
 9Y0  H50  C31  H49  105.98  3.000
 9Y0  H50  C31  C32  109.37  3.000
 9Y0  H49  C31  C32  109.37  3.000
 9Y0  H50  C31  C30  109.39  3.000
 9Y0  H49  C31  C30  109.41  3.000
 9Y0  C32  C31  C30  113.08  3.000
 9Y0  H52  C32  H51  105.93  3.000
 9Y0  H52  C32  C33  109.33  3.000
 9Y0  H51  C32  C33  109.28  3.000
 9Y0  H52  C32  C31  109.29  3.000
 9Y0  H51  C32  C31  109.26  3.000
 9Y0  C33  C32  C31  113.46  3.000
 9Y0  H54  C33  H53  105.97  3.000
 9Y0  H54  C33  C34  109.38  3.000
 9Y0  H53  C33  C34  109.33  3.000
 9Y0  H54  C33  C32  109.39  3.000
 9Y0  H53  C33  C32  109.35  3.000
 9Y0  C34  C33  C32  113.17  3.000
 9Y0  H56  C34  H55  105.92  3.000
 9Y0  H56  C34  C35  109.28  3.000
 9Y0  H55  C34  C35  109.25  3.000
 9Y0  H56  C34  C33  109.33  3.000
 9Y0  H55  C34  C33  109.35  3.000
 9Y0  C35  C34  C33  113.44  3.000
 9Y0  H58  C35  H57  106.01  3.000
 9Y0  H58  C35  C36  109.63  3.000
 9Y0  H57  C35  C36  109.58  3.000
 9Y0  H58  C35  C34  109.29  3.000
 9Y0  H57  C35  C34  109.30  3.000
 9Y0  C36  C35  C34  112.81  3.000
 9Y0  H61  C36  H60  107.56  3.000
 9Y0  H61  C36  H59  107.48  3.000
 9Y0  H60  C36  H59  107.64  3.000
 9Y0  H61  C36  C35  111.17  3.000
 9Y0  H60  C36  C35  111.69  3.000
 9Y0  H59  C36  C35  111.11  3.000
 9Y0  H63  C37  H62  106.02  3.000
 9Y0  H63  C37  C38  109.53  3.000
 9Y0  H62  C37  C38  109.67  3.000
 9Y0  H63  C37  C20  109.31  3.000
 9Y0  H62  C37  C20  109.24  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  108.20  3.000
 9Y0  H68  C4   C3   109.77  3.000
 9Y0  H67  C4   C3   110.19  3.000
 9Y0  H68  C4   N    107.99  3.000
 9Y0  H67  C4   N    107.99  3.000
 9Y0  C3   C4   N    112.58  3.000
 9Y0  O5   C5   O4   123.72  3.000
 9Y0  O4   C5   C6   125.30  3.000
 9Y0  O5   C5   C6   110.97  3.000
 9Y0  H70  C6   H69  105.09  3.000
 9Y0  H70  C6   C7   110.18  3.000
 9Y0  H69  C6   C7   111.55  3.000
 9Y0  H70  C6   C5   108.20  3.000
 9Y0  H69  C6   C5   107.55  3.000
 9Y0  C7   C6   C5   113.83  3.000
 9Y0  H72  C7   H71  105.74  3.000
 9Y0  H72  C7   C8   109.67  3.000
 9Y0  H71  C7   C8   109.14  3.000
 9Y0  H72  C7   C6   110.29  3.000
 9Y0  H71  C7   C6   109.53  3.000
 9Y0  C8   C7   C6   112.26  3.000
 9Y0  H74  C8   H73  105.53  3.000
 9Y0  H74  C8   C9   109.49  3.000
 9Y0  H73  C8   C9   109.24  3.000
 9Y0  H74  C8   C7   109.45  3.000
 9Y0  H73  C8   C7   110.05  3.000
 9Y0  C9   C8   C7   112.83  3.000
 9Y0  H76  C9   H75  106.03  3.000
 9Y0  H76  C9   C8   109.16  3.000
 9Y0  H75  C9   C8   109.51  3.000
 9Y0  H76  C9   C10  109.47  3.000
 9Y0  H75  C9   C10  109.23  3.000
 9Y0  C8   C9   C10  113.20  3.000
 9Y0  P    O1   C3   119.22  3.000
 9Y0  H77  O2   P    112.87  3.000
 9Y0  P    O3   C2   118.93  3.000
 9Y0  C5   O5   C    118.53  3.000
 9Y0  C21  O7   C1   119.64  3.000
 9Y0  O3   P    O2   110.54  3.000
 9Y0  O2   P    O1   108.11  3.000
 9Y0  O3   P    O1    94.28  3.000
 9Y0  O2   P    O    117.86  3.000
 9Y0  O1   P    O    111.81  3.000
 9Y0  O3   P    O    111.70  3.000
 9Y0  O7   C21  O6   123.64  3.000
 9Y0  O7   C21  C22  110.84  3.000
 9Y0  O6   C21  C22  125.52  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     2.04   0.0  2
 9Y0  Var_02  O1   C3   C4   N      74.68  30.0  1
 9Y0  Var_03  C6   C5   O5   C     176.62  30.0  1
 9Y0  Var_04  O6   C21  O7   C1      0.05  30.0  1
 9Y0  Var_05  C13  C12  C11  C10   177.16  30.0  2
 9Y0  Var_06  C7   C8   C9   C10   178.02  30.0  3
 9Y0  Var_07  C14  C13  C12  C11   101.00  30.0  1
 9Y0  Var_08  C8   C9   C10  C11   178.05  30.0  3
 9Y0  Var_09  C9   C10  C11  C12   177.65  30.0  3
 9Y0  Var_10  C16  C15  C14  C13   127.60  30.0  1
 9Y0  Var_11  C17  C16  C15  C14   176.83  30.0  1
 9Y0  Var_12  C18  C17  C16  C15  -178.39  30.0  1
 9Y0  Var_13  C19  C18  C17  C16   179.96  30.0  1
 9Y0  Var_14  C20  C19  C18  C17  -179.36  30.0  3
 9Y0  Var_15  C37  C20  C19  C18   179.86  30.0  1
 9Y0  Var_16  C38  C37  C20  C19   179.96  30.0  3
 9Y0  Var_17  O1   P    O3   C2    172.25  30.0  3
 9Y0  Var_18  C24  C23  C22  C21   178.47  30.0  2
 9Y0  Var_19  C25  C24  C23  C22  -178.43  30.0  1
 9Y0  Var_20  C26  C25  C24  C23   178.60  30.0  2
 9Y0  Var_21  C27  C26  C25  C24  -178.38  30.0  1
 9Y0  Var_22  C28  C27  C26  C25   179.09  30.0  1
 9Y0  Var_23  C29  C28  C27  C26  -178.80  30.0  1
 9Y0  Var_24  C30  C29  C28  C27   179.56  30.0  2
 9Y0  Var_25  C31  C30  C29  C28  -179.33  30.0  1
 9Y0  Var_26  C32  C31  C30  C29   179.86  30.0  2
 9Y0  Var_27  O3   P    O1   C3    177.76  30.0  1
 9Y0  Var_28  C33  C32  C31  C30  -179.78  30.0  1
 9Y0  Var_29  C34  C33  C32  C31  -179.98  30.0  2
 9Y0  Var_30  C35  C34  C33  C32   179.75  30.0  3
 9Y0  Var_31  C36  C35  C34  C33   179.94  30.0  3
 9Y0  Var_32  C8   C7   C6   C5    178.05  30.0  1
 9Y0  Var_33  C9   C8   C7   C6    177.40  30.0  2
 9Y0  Var_34  O5   C5   C6   C7    179.83  30.0  3
 9Y0  Var_35  H64  C38  C37  C20   -60.10  30.0  3
 9Y0  Var_36  H1   N    C4   C3     74.38  30.0  3
 9Y0  Var_37  H59  C36  C35  C34    58.57  30.0  3
 9Y0  Var_38  H4   C    O5   C5     78.87  30.0  3
 9Y0  Var_39  H25  C2   O3   P       4.07  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
 9Y0  chir_02  P   O1  O   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
 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

