# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 23 15:38:06 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: [2-[[(2~{R})-2-hexanoyloxy-3-hexoxy-propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] heptanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOC[C@H](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC
#
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
 8JY  8JY  "[2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{E},4~{E})-hepta-2,4-dienoate"  ligand  89  42  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8JY
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
 8JY  C20  C  CH2   0  -0.207  149.5421  165.2782  189.0070
 8JY  C21  C  C     0   0.587  149.8286  162.7934  191.5876
 8JY  C22  C  CH2   0  -0.549  148.9751  162.5632  192.8037
 8JY  C17  C  CH2   0  -0.180  148.9277  162.8870  188.5228
 8JY  C18  C  CH1   0  -0.040  149.7159  163.8235  189.4180
 8JY  C01  C  CR6   0   0.148  146.5027  158.6299  186.5961
 8JY  C02  C  CR6   0   0.221  145.5800  158.2303  185.6339
 8JY  C03  C  CR6   0   0.209  144.4413  159.0035  185.3971
 8JY  C04  C  CR6   0   0.160  144.2342  160.1624  186.1371
 8JY  C05  C  CR6   0   0.239  145.1524  160.5457  187.1098
 8JY  C06  C  CR6   0   0.251  146.2912  159.7924  187.3325
 8JY  C23  C  CH2   0  -0.447  147.7729  161.6413  192.5338
 8JY  C24  C  CH2   0  -0.441  146.6328  162.2625  191.7313
 8JY  C25  C  CH2   0  -0.433  145.3878  161.3798  191.6646
 8JY  C26  C  CH3   0  -0.664  144.6456  161.2496  192.9879
 8JY  C29  C  CH2   0  -0.131  147.6882  166.1728  190.2099
 8JY  C30  C  CH2   0  -0.477  146.4751  167.0503  189.9687
 8JY  C31  C  CH2   0  -0.448  145.8775  167.5625  191.2794
 8JY  C32  C  CH2   0  -0.451  145.1774  166.4915  192.1148
 8JY  C33  C  CH2   0  -0.419  144.7967  166.9588  193.5170
 8JY  C34  C  CH3   0  -0.676  143.8000  168.1102  193.5447
 8JY  C35  C  C     0   0.561  144.8975  162.8604  187.3888
 8JY  C36  C  CH2   0  -0.581  144.3404  163.8480  188.3674
 8JY  C38  C  CH2   0  -0.440  142.8301  163.6400  188.5502
 8JY  C39  C  CH2   0  -0.428  142.2274  164.5293  189.6310
 8JY  C40  C  CH2   0  -0.428  142.3124  166.0245  189.3536
 8JY  C41  C  CH2   0  -0.427  141.5559  166.8506  190.3861
 8JY  C42  C  CH3   0  -0.667  141.7140  168.3496  190.1812
 8JY  O07  O  O2    0  -0.608  147.1357  160.1833  188.3318
 8JY  O09  O  OH1   0  -0.615  145.7399  157.1092  184.9103
 8JY  O10  O  OH1   0  -0.617  143.5752  158.5810  184.4591
 8JY  O11  O  OH1   0  -0.652  143.0898  160.8762  185.9386
 8JY  O12  O  O2    0  -0.476  144.8922  161.6172  187.9200
 8JY  O14  O  O2    0  -0.571  149.0956  161.5639  189.0395
 8JY  O15  O  OH1   0  -0.712  149.3066  159.2070  189.2306
 8JY  O16  O  O     0  -0.691  149.2253  160.2303  186.7999
 8JY  O19  O  O2    0  -0.461  149.2501  163.6634  190.7555
 8JY  O27  O  O     0  -0.440  150.8890  162.2648  191.3775
 8JY  O28  O  O2    0  -0.488  148.2158  165.7306  188.9713
 8JY  O37  O  O     0  -0.411  145.2726  163.0831  186.2716
 8JY  P13  P  P     0   1.469  148.7493  160.2716  188.1947
 8JY  H1   H  HCH2  0   0.235  150.1601  165.9033  189.6649
 8JY  H2   H  HCH2  0   0.249  149.9468  165.3809  187.9960
 8JY  H3   H  HCH2  0   0.264  149.6061  162.1135  193.5701
 8JY  H4   H  HCH2  0   0.259  148.6153  163.5196  193.1913
 8JY  H5   H  HCH2  0   0.265  149.3076  162.9608  187.5008
 8JY  H6   H  HCH2  0   0.257  147.8674  163.1473  188.5216
 8JY  H7   H  HCH1  0   0.263  150.7819  163.5872  189.3491
 8JY  H8   H  HCH2  0   0.230  148.1123  160.7254  192.0408
 8JY  H9   H  HCH2  0   0.243  147.4006  161.3339  193.5134
 8JY  H10  H  HCH2  0   0.218  146.3659  163.2312  192.1686
 8JY  H11  H  HCH2  0   0.236  146.9614  162.4708  190.7126
 8JY  H12  H  HCH2  0   0.226  144.7056  161.7956  190.9186
 8JY  H13  H  HCH2  0   0.211  145.6659  160.3881  191.2942
 8JY  H14  H  HCH3  0   0.227  143.7371  160.6572  192.8729
 8JY  H15  H  HCH3  0   0.219  145.2506  160.7666  193.7561
 8JY  H16  H  HCH3  0   0.215  144.3532  162.2305  193.3679
 8JY  H17  H  HCH2  0   0.212  147.4160  165.3240  190.8413
 8JY  H18  H  HCH2  0   0.194  148.4467  166.7487  190.7585
 8JY  H19  H  HCH2  0   0.227  146.7665  167.8996  189.3449
 8JY  H20  H  HCH2  0   0.231  145.7161  166.4935  189.4101
 8JY  H21  H  HCH2  0   0.212  146.6694  168.0284  191.8772
 8JY  H22  H  HCH2  0   0.225  144.2814  166.1538  191.5821
 8JY  H23  H  HCH2  0   0.219  144.3804  166.1125  194.0701
 8JY  H24  H  HCH2  0   0.210  145.7054  167.2503  194.0530
 8JY  H25  H  HCH3  0   0.227  143.5410  168.3815  194.5689
 8JY  H26  H  HCH3  0   0.220  144.1932  169.0050  193.0611
 8JY  H27  H  HCH3  0   0.224  142.8741  167.8404  193.0331
 8JY  H28  H  HCH2  0   0.273  144.8457  163.7301  189.3305
 8JY  H29  H  HCH2  0   0.234  142.3235  163.8245  187.5986
 8JY  H30  H  HCH2  0   0.227  141.1758  164.2497  189.7479
 8JY  H31  H  HCH2  0   0.222  143.3588  166.3474  189.3385
 8JY  H32  H  HCH2  0   0.215  140.4956  166.5813  190.3574
 8JY  H33  H  HCH2  0   0.215  141.9072  166.5817  191.3872
 8JY  H34  H  HCH3  0   0.225  141.1659  168.9169  190.9345
 8JY  H35  H  HCH3  0   0.220  142.7632  168.6466  190.2455
 8JY  H36  H  HCH3  0   0.218  141.3441  168.6569  189.2014
 8JY  H37  H  HOH1  0   0.481  148.3230  158.1016  186.2748
 8JY  H38  H  HOH1  0   0.471  146.5213  156.6325  185.2191
 8JY  H39  H  HOH1  0   0.471  142.8130  159.1740  184.4329
 8JY  H40  H  HOH1  0   0.482  143.2544  161.6099  185.3308
 8JY  H41  H  HOH1  0   0.503  149.2262  158.2858  188.9449
 8JY  H42  H  HCH2  0   0.232  145.8178  165.6103  192.2086
 8JY  H43  H  HCH2  0   0.237  145.1677  168.3612  191.0503
 8JY  H45  H  HCH2  0   0.216  141.9146  166.2362  188.3548
 8JY  H44  H  HCH2  0   0.217  142.7074  164.3072  190.5908
 8JY  H46  H  HCH2  0   0.244  142.6372  162.5978  188.8107
 8JY  H47  H  HCH2  0   0.274  144.5551  164.8501  187.9980
 8JY  O08  O  OH1   0  -0.661  147.5855  157.8346  186.8431

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
 8JY  O10  C03  single    1.345  0.020  1.345
 8JY  O09  C02  single    1.344  0.020  1.344
 8JY  C03  C02  aromatic  1.397  0.020  1.397
 8JY  C03  C04  aromatic  1.391  0.020  1.391
 8JY  C02  C01  aromatic  1.392  0.020  1.392
 8JY  O11  C04  single    1.363  0.020  1.363
 8JY  C04  C05  aromatic  1.391  0.020  1.391
 8JY  C01  O08  single    1.366  0.020  1.366
 8JY  C01  C06  aromatic  1.392  0.020  1.392
 8JY  C05  C06  aromatic  1.383  0.020  1.383
 8JY  C05  O12  single    1.368  0.020  1.368
 8JY  O37  C35  double    1.199  0.020  1.199
 8JY  C06  O07  single    1.365  0.020  1.365
 8JY  O12  C35  single    1.352  0.020  1.352
 8JY  C35  C36  single    1.498  0.020  1.498
 8JY  O16  P13  double    1.474  0.020  1.474
 8JY  O07  P13  single    1.622  0.020  1.622
 8JY  C38  C36  single    1.536  0.020  1.536
 8JY  C38  C39  single    1.524  0.020  1.524
 8JY  P13  O15  single    1.586  0.020  1.586
 8JY  P13  O14  single    1.582  0.020  1.582
 8JY  C40  C39  single    1.523  0.020  1.523
 8JY  C40  C41  single    1.523  0.020  1.523
 8JY  C42  C41  single    1.521  0.020  1.521
 8JY  O14  C17  single    1.430  0.020  1.430
 8JY  C17  C18  single    1.517  0.020  1.517
 8JY  C20  C18  single    1.522  0.020  1.522
 8JY  C20  O28  single    1.402  0.020  1.402
 8JY  C18  O19  single    1.425  0.020  1.425
 8JY  O28  C29  single    1.417  0.020  1.417
 8JY  C30  C29  single    1.517  0.020  1.517
 8JY  C30  C31  single    1.529  0.020  1.529
 8JY  O19  C21  single    1.336  0.020  1.336
 8JY  O27  C21  double    1.203  0.020  1.203
 8JY  C31  C32  single    1.528  0.020  1.528
 8JY  C21  C22  single    1.503  0.020  1.503
 8JY  C22  C23  single    1.539  0.020  1.539
 8JY  C32  C33  single    1.526  0.020  1.526
 8JY  C34  C33  single    1.523  0.020  1.523
 8JY  C23  C24  single    1.526  0.020  1.526
 8JY  C24  C25  single    1.528  0.020  1.528
 8JY  C25  C26  single    1.523  0.020  1.523
 8JY  C20  H1   single    0.970  0.020  1.090
 8JY  C20  H2   single    0.970  0.020  1.090
 8JY  C22  H3   single    0.970  0.020  1.090
 8JY  C22  H4   single    0.970  0.020  1.090
 8JY  C17  H5   single    0.970  0.020  1.090
 8JY  C17  H6   single    0.970  0.020  1.090
 8JY  C18  H7   single    0.970  0.020  1.090
 8JY  C23  H8   single    0.970  0.020  1.090
 8JY  C23  H9   single    0.970  0.020  1.090
 8JY  C24  H10  single    0.970  0.020  1.090
 8JY  C24  H11  single    0.970  0.020  1.090
 8JY  C25  H12  single    0.970  0.020  1.090
 8JY  C25  H13  single    0.970  0.020  1.090
 8JY  C26  H14  single    0.970  0.020  1.090
 8JY  C26  H15  single    0.970  0.020  1.090
 8JY  C26  H16  single    0.970  0.020  1.090
 8JY  C29  H17  single    0.970  0.020  1.090
 8JY  C29  H18  single    0.970  0.020  1.090
 8JY  C30  H19  single    0.970  0.020  1.090
 8JY  C30  H20  single    0.970  0.020  1.090
 8JY  C31  H21  single    0.970  0.020  1.090
 8JY  C32  H22  single    0.970  0.020  1.090
 8JY  C33  H23  single    0.970  0.020  1.090
 8JY  C33  H24  single    0.970  0.020  1.090
 8JY  C34  H25  single    0.970  0.020  1.090
 8JY  C34  H26  single    0.970  0.020  1.090
 8JY  C34  H27  single    0.970  0.020  1.090
 8JY  C36  H28  single    0.970  0.020  1.090
 8JY  C38  H29  single    0.970  0.020  1.090
 8JY  C39  H30  single    0.970  0.020  1.090
 8JY  C40  H31  single    0.970  0.020  1.090
 8JY  C41  H32  single    0.970  0.020  1.090
 8JY  C41  H33  single    0.970  0.020  1.090
 8JY  C42  H34  single    0.970  0.020  1.090
 8JY  C42  H35  single    0.970  0.020  1.090
 8JY  C42  H36  single    0.970  0.020  1.090
 8JY  O08  H37  single    0.850  0.020  0.980
 8JY  O09  H38  single    0.850  0.020  0.980
 8JY  O10  H39  single    0.850  0.020  0.980
 8JY  O11  H40  single    0.850  0.020  0.980
 8JY  O15  H41  single    0.850  0.020  0.980
 8JY  C32  H42  single    0.970  0.020  1.090
 8JY  C31  H43  single    0.970  0.020  1.090
 8JY  C40  H45  single    0.970  0.020  1.090
 8JY  C39  H44  single    0.970  0.020  1.090
 8JY  C38  H46  single    0.970  0.020  1.090
 8JY  C36  H47  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
 8JY  H2   C20  H1   106.98  3.000
 8JY  H2   C20  O28  107.23  3.000
 8JY  H1   C20  O28  111.36  3.000
 8JY  H2   C20  C18  107.29  3.000
 8JY  H1   C20  C18  108.55  3.000
 8JY  O28  C20  C18  115.05  3.000
 8JY  O27  C21  O19  124.00  3.000
 8JY  O27  C21  C22  125.04  3.000
 8JY  O19  C21  C22  110.96  3.000
 8JY  H4   C22  H3   107.60  3.000
 8JY  H4   C22  C23  109.22  3.000
 8JY  H3   C22  C23  109.18  3.000
 8JY  H4   C22  C21  109.86  3.000
 8JY  H3   C22  C21  107.66  3.000
 8JY  C23  C22  C21  113.16  3.000
 8JY  H6   C17  H5   108.70  3.000
 8JY  H6   C17  O14  109.57  3.000
 8JY  H5   C17  O14  111.07  3.000
 8JY  H6   C17  C18  110.98  3.000
 8JY  H5   C17  C18  109.25  3.000
 8JY  O14  C17  C18  107.27  3.000
 8JY  H7   C18  O19  110.69  3.000
 8JY  H7   C18  C17  109.62  3.000
 8JY  O19  C18  C17  108.35  3.000
 8JY  H7   C18  C20  107.51  3.000
 8JY  O19  C18  C20  108.87  3.000
 8JY  C17  C18  C20  111.81  3.000
 8JY  O08  C01  C06  120.73  3.000
 8JY  C06  C01  C02  120.31  3.000
 8JY  O08  C01  C02  118.91  3.000
 8JY  O09  C02  C03  117.88  3.000
 8JY  C03  C02  C01  119.92  3.000
 8JY  O09  C02  C01  122.20  3.000
 8JY  O10  C03  C04  122.49  3.000
 8JY  C04  C03  C02  119.51  3.000
 8JY  O10  C03  C02  118.00  3.000
 8JY  O11  C04  C05  120.76  3.000
 8JY  C05  C04  C03  120.22  3.000
 8JY  O11  C04  C03  118.94  3.000
 8JY  O12  C05  C06  119.18  3.000
 8JY  O12  C05  C04  120.28  3.000
 8JY  C06  C05  C04  120.38  3.000
 8JY  O07  C06  C05  118.10  3.000
 8JY  O07  C06  C01  122.15  3.000
 8JY  C05  C06  C01  119.64  3.000
 8JY  H9   C23  H8   105.92  3.000
 8JY  H9   C23  C24  109.36  3.000
 8JY  H8   C23  C24  109.60  3.000
 8JY  H9   C23  C22  106.12  3.000
 8JY  H8   C23  C22  109.76  3.000
 8JY  C24  C23  C22  115.59  3.000
 8JY  H11  C24  H10  106.10  3.000
 8JY  H11  C24  C25  108.37  3.000
 8JY  H10  C24  C25  109.25  3.000
 8JY  H11  C24  C23  110.11  3.000
 8JY  H10  C24  C23  109.38  3.000
 8JY  C25  C24  C23  113.36  3.000
 8JY  H13  C25  H12  105.81  3.000
 8JY  H13  C25  C26  109.90  3.000
 8JY  H12  C25  C26  108.74  3.000
 8JY  H13  C25  C24  109.35  3.000
 8JY  H12  C25  C24  108.58  3.000
 8JY  C26  C25  C24  114.12  3.000
 8JY  H16  C26  H15  107.53  3.000
 8JY  H16  C26  H14  107.56  3.000
 8JY  H15  C26  H14  107.21  3.000
 8JY  H16  C26  C25  110.86  3.000
 8JY  H15  C26  C25  112.31  3.000
 8JY  H14  C26  C25  111.15  3.000
 8JY  H18  C29  H17  106.90  3.000
 8JY  H18  C29  O28  110.05  3.000
 8JY  H17  C29  O28  110.82  3.000
 8JY  H18  C29  C30  109.17  3.000
 8JY  H17  C29  C30  110.01  3.000
 8JY  O28  C29  C30  109.84  3.000
 8JY  H20  C30  H19  106.79  3.000
 8JY  H20  C30  C31  109.69  3.000
 8JY  H19  C30  C31  109.46  3.000
 8JY  H20  C30  C29  109.97  3.000
 8JY  H19  C30  C29  109.09  3.000
 8JY  C31  C30  C29  111.72  3.000
 8JY  H43  C31  H21  105.83  3.000
 8JY  H43  C31  C32  109.22  3.000
 8JY  H21  C31  C32  109.31  3.000
 8JY  H43  C31  C30  108.60  3.000
 8JY  H21  C31  C30  109.12  3.000
 8JY  C32  C31  C30  114.39  3.000
 8JY  H42  C32  H22  105.80  3.000
 8JY  H42  C32  C33  108.30  3.000
 8JY  H22  C32  C33  109.70  3.000
 8JY  H42  C32  C31  110.08  3.000
 8JY  H22  C32  C31  108.96  3.000
 8JY  C33  C32  C31  113.70  3.000
 8JY  H24  C33  H23  105.93  3.000
 8JY  H24  C33  C34  109.45  3.000
 8JY  H23  C33  C34  109.07  3.000
 8JY  H24  C33  C32  108.93  3.000
 8JY  H23  C33  C32  108.82  3.000
 8JY  C34  C33  C32  114.29  3.000
 8JY  H27  C34  H26  107.50  3.000
 8JY  H27  C34  H25  107.46  3.000
 8JY  H26  C34  H25  107.33  3.000
 8JY  H27  C34  C33  111.08  3.000
 8JY  H26  C34  C33  112.10  3.000
 8JY  H25  C34  C33  111.14  3.000
 8JY  O37  C35  O12  122.55  3.000
 8JY  O12  C35  C36  110.38  3.000
 8JY  O37  C35  C36  127.05  3.000
 8JY  H47  C36  H28  107.86  3.000
 8JY  H47  C36  C38  111.03  3.000
 8JY  H28  C36  C38  109.56  3.000
 8JY  H47  C36  C35  108.17  3.000
 8JY  H28  C36  C35  109.41  3.000
 8JY  C38  C36  C35  110.75  3.000
 8JY  H46  C38  H29  106.67  3.000
 8JY  H46  C38  C39  108.55  3.000
 8JY  H29  C38  C39  109.60  3.000
 8JY  H46  C38  C36  109.37  3.000
 8JY  H29  C38  C36  109.22  3.000
 8JY  C39  C38  C36  113.23  3.000
 8JY  H44  C39  H30  105.99  3.000
 8JY  H44  C39  C40  109.51  3.000
 8JY  H30  C39  C40  108.90  3.000
 8JY  H44  C39  C38  109.25  3.000
 8JY  H30  C39  C38  107.86  3.000
 8JY  C40  C39  C38  114.94  3.000
 8JY  H45  C40  H31  106.10  3.000
 8JY  H45  C40  C41  109.43  3.000
 8JY  H31  C40  C41  108.90  3.000
 8JY  H45  C40  C39  109.60  3.000
 8JY  H31  C40  C39  110.20  3.000
 8JY  C41  C40  C39  112.41  3.000
 8JY  H33  C41  H32  105.94  3.000
 8JY  H33  C41  C42  109.38  3.000
 8JY  H32  C41  C42  109.85  3.000
 8JY  H33  C41  C40  109.10  3.000
 8JY  H32  C41  C40  109.26  3.000
 8JY  C42  C41  C40  113.05  3.000
 8JY  H36  C42  H35  107.56  3.000
 8JY  H36  C42  H34  107.66  3.000
 8JY  H35  C42  H34  107.49  3.000
 8JY  H36  C42  C41  111.30  3.000
 8JY  H35  C42  C41  111.09  3.000
 8JY  H34  C42  C41  111.55  3.000
 8JY  P13  O07  C06  124.69  3.000
 8JY  H38  O09  C02  109.63  3.000
 8JY  H39  O10  C03  109.53  3.000
 8JY  H40  O11  C04  110.24  3.000
 8JY  C35  O12  C05  119.13  3.000
 8JY  P13  O14  C17  122.47  3.000
 8JY  H41  O15  P13  114.63  3.000
 8JY  C18  O19  C21  121.07  3.000
 8JY  C29  O28  C20  115.51  3.000
 8JY  O16  P13  O15  119.05  3.000
 8JY  O15  P13  O14   97.04  3.000
 8JY  O16  P13  O14  117.21  3.000
 8JY  O14  P13  O07  102.54  3.000
 8JY  O15  P13  O07  104.94  3.000
 8JY  O16  P13  O07  113.56  3.000
 8JY  H37  O08  C01  109.69  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
 8JY  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 8JY  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 8JY  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 8JY  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 8JY  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 8JY  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 8JY  CONST_07  O10  C03  C02  C01   180.00   0.0  0
 8JY  CONST_08  O12  C05  C06  C01   180.00   0.0  0
 8JY  CONST_09  O11  C04  C03  C02   180.00   0.0  0
 8JY  CONST_10  O07  C06  C01  C02   180.00   0.0  0
 8JY  CONST_11  O08  C01  C02  C03   180.00   0.0  0
 8JY  CONST_12  O12  C05  C04  C03   180.00   0.0  0
 8JY  CONST_13  O09  C02  C03  C04   180.00   0.0  0
 8JY  CONST_14  O07  C06  C05  C04   180.00   0.0  0
 8JY  CONST_15  O10  C03  C04  C05   180.00   0.0  0
 8JY  CONST_16  O08  C01  C06  C05   180.00   0.0  0
 8JY  CONST_17  O09  C02  C01  C06   180.00   0.0  0
 8JY  CONST_18  O11  C04  C05  C06   180.00   0.0  0
 8JY  Var_01    P13  O07  C06  C01    49.38  30.0  2
 8JY  Var_02    C35  O12  C05  C04   -69.50  30.0  2
 8JY  Var_03    P13  O07  C06  C05  -134.42  30.0  2
 8JY  Var_04    C35  O12  C05  C06   115.09  30.0  2
 8JY  Var_05    O37  C35  O12  C05    -8.92  30.0  3
 8JY  Var_06    C36  C35  O12  C05   169.23  30.0  3
 8JY  Var_07    O16  P13  O07  C06    15.00  30.0  3
 8JY  Var_08    O15  P13  O07  C06  -116.65  30.0  3
 8JY  Var_09    O14  P13  O07  C06   142.44  30.0  3
 8JY  Var_10    C30  C29  O28  C20   160.75  30.0  3
 8JY  Var_11    C24  C23  C22  C21   -73.64  30.0  3
 8JY  Var_12    C18  O19  C21  C22  -166.32  30.0  2
 8JY  Var_13    C25  C24  C23  C22  -171.68  30.0  3
 8JY  Var_14    O16  P13  O14  C17    45.75  30.0  1
 8JY  Var_15    O07  P13  O14  C17   -79.33  30.0  1
 8JY  Var_16    O15  P13  O14  C17   173.60  30.0  1
 8JY  Var_17    P13  O14  C17  C18  -163.87  30.0  1
 8JY  Var_18    C29  O28  C20  C18    84.56  30.0  3
 8JY  Var_19    O27  C21  O19  C18    13.30  30.0  3
 8JY  Var_20    O19  C21  C22  C23    76.66  30.0  1
 8JY  Var_21    O27  C21  C22  C23  -102.96  30.0  1
 8JY  Var_22    C26  C25  C24  C23    69.77  30.0  3
 8JY  Var_23    C32  C31  C30  C29   -70.76  30.0  3
 8JY  Var_24    C33  C32  C31  C30   170.18  30.0  3
 8JY  Var_25    O28  C29  C30  C31  -179.50  30.0  3
 8JY  Var_26    C34  C33  C32  C31    62.50  30.0  3
 8JY  Var_27    C39  C38  C36  C35   174.63  30.0  2
 8JY  Var_28    C40  C39  C38  C36    63.18  30.0  3
 8JY  Var_29    O37  C35  C36  C38   107.96  30.0  2
 8JY  Var_30    O12  C35  C36  C38   -70.08  30.0  2
 8JY  Var_31    C41  C40  C39  C38   173.44  30.0  2
 8JY  Var_32    C42  C41  C40  C39   175.86  30.0  3
 8JY  Var_33    H17  C29  O28  C20   -77.48  30.0  3
 8JY  Var_34    H18  C29  O28  C20    40.54  30.0  3
 8JY  Var_35    H8   C23  C22  C21    50.92  30.0  3
 8JY  Var_36    H9   C23  C22  C21   164.95  30.0  3
 8JY  Var_37    H10  C24  C23  C22   -49.49  30.0  3
 8JY  Var_38    H11  C24  C23  C22    66.73  30.0  3
 8JY  Var_39    H12  C25  C24  C23  -168.76  30.0  3
 8JY  Var_40    H13  C25  C24  C23   -53.76  30.0  3
 8JY  Var_41    H3   C22  C23  C24   166.48  30.0  2
 8JY  Var_42    H4   C22  C23  C24    49.08  30.0  2
 8JY  Var_43    H14  C26  C25  C24   176.80  30.0  3
 8JY  Var_44    H15  C26  C25  C24   -63.09  30.0  3
 8JY  Var_45    H16  C26  C25  C24    57.23  30.0  3
 8JY  Var_46    H8   C23  C24  C25    63.67  30.0  1
 8JY  Var_47    H9   C23  C24  C25   -52.04  30.0  1
 8JY  Var_48    H10  C24  C25  C26   -52.49  30.0  2
 8JY  Var_49    H11  C24  C25  C26  -167.67  30.0  2
 8JY  Var_50    H1   C20  O28  C29   -39.49  30.0  1
 8JY  Var_51    H2   C20  O28  C29  -156.21  30.0  1
 8JY  Var_52    H21  C31  C30  C29    52.03  30.0  3
 8JY  Var_53    H43  C31  C30  C29   166.96  30.0  3
 8JY  Var_54    H22  C32  C31  C30   -67.14  30.0  3
 8JY  Var_55    H42  C32  C31  C30    48.46  30.0  3
 8JY  Var_56    H17  C29  C30  C31    58.26  30.0  3
 8JY  Var_57    H18  C29  C30  C31   -58.75  30.0  3
 8JY  Var_58    H23  C33  C32  C31  -175.32  30.0  3
 8JY  Var_59    H24  C33  C32  C31   -60.26  30.0  3
 8JY  Var_60    H19  C30  C31  C32   168.30  30.0  2
 8JY  Var_61    H20  C30  C31  C32    51.45  30.0  2
 8JY  Var_62    H25  C34  C33  C32   178.23  30.0  3
 8JY  Var_63    H26  C34  C33  C32   -61.66  30.0  3
 8JY  Var_64    H27  C34  C33  C32    58.64  30.0  3
 8JY  Var_65    H21  C31  C32  C33    47.48  30.0  1
 8JY  Var_66    H43  C31  C32  C33   -67.88  30.0  1
 8JY  Var_67    H22  C32  C33  C34   -59.78  30.0  2
 8JY  Var_68    H42  C32  C33  C34  -174.80  30.0  2
 8JY  Var_69    H29  C38  C36  C35   -62.95  30.0  2
 8JY  Var_70    H46  C38  C36  C35    53.44  30.0  2
 8JY  Var_71    H30  C39  C38  C36  -175.14  30.0  3
 8JY  Var_72    H44  C39  C38  C36   -60.36  30.0  3
 8JY  Var_73    H31  C40  C39  C38   -64.88  30.0  2
 8JY  Var_74    H45  C40  C39  C38    51.52  30.0  2
 8JY  Var_75    H28  C36  C38  C39    53.84  30.0  3
 8JY  Var_76    H47  C36  C38  C39   -65.19  30.0  3
 8JY  Var_77    H32  C41  C40  C39   -61.48  30.0  3
 8JY  Var_78    H33  C41  C40  C39    53.91  30.0  3
 8JY  Var_79    H29  C38  C39  C40   -59.03  30.0  2
 8JY  Var_80    H46  C38  C39  C40  -175.17  30.0  2
 8JY  Var_81    H34  C42  C41  C40  -179.82  30.0  3
 8JY  Var_82    H35  C42  C41  C40   -59.90  30.0  3
 8JY  Var_83    H36  C42  C41  C40    59.92  30.0  3
 8JY  Var_84    H30  C39  C40  C41    52.33  30.0  3
 8JY  Var_85    H44  C39  C40  C41   -63.15  30.0  3
 8JY  Var_86    H31  C40  C41  C42    53.44  30.0  2
 8JY  Var_87    H45  C40  C41  C42   -62.13  30.0  2
 8JY  Var_88    H28  C36  C35  O12    50.79  30.0  3
 8JY  Var_89    H47  C36  C35  O12   168.04  30.0  3
 8JY  Var_90    H3   C22  C21  O19  -162.60  30.0  3
 8JY  Var_91    H4   C22  C21  O19   -45.71  30.0  3
 8JY  Var_92    H3   C22  C21  O27    17.78  30.0  3
 8JY  Var_93    H4   C22  C21  O27   134.67  30.0  3
 8JY  Var_94    H19  C30  C29  O28   -58.35  30.0  1
 8JY  Var_95    H20  C30  C29  O28    58.45  30.0  1
 8JY  Var_96    H28  C36  C35  O37  -131.16  30.0  3
 8JY  Var_97    H47  C36  C35  O37   -13.92  30.0  3
 8JY  Var_98    H5   C17  O14  P13   -44.54  30.0  3
 8JY  Var_99    H6   C17  O14  P13    75.56  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
 8JY  chir_01  C18  C17  C20  O19  negativ
 8JY  chir_02  P13  O07  O15  O14  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
 8JY  plan-1  C01  0.020
 8JY  plan-1  C02  0.020
 8JY  plan-1  C03  0.020
 8JY  plan-1  C04  0.020
 8JY  plan-1  C05  0.020
 8JY  plan-1  C06  0.020
 8JY  plan-1  O07  0.020
 8JY  plan-1  O09  0.020
 8JY  plan-1  O10  0.020
 8JY  plan-1  O11  0.020
 8JY  plan-1  O12  0.020
 8JY  plan-1  O08  0.020
 8JY  plan-2  C35  0.020
 8JY  plan-2  C36  0.020
 8JY  plan-2  O12  0.020
 8JY  plan-2  O37  0.020
 8JY  plan-3  C21  0.020
 8JY  plan-3  C22  0.020
 8JY  plan-3  O19  0.020
 8JY  plan-3  O27  0.020

