# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 18:28:03 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  88  42  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.198  150.2223  163.9065  188.7425
 8JY  C21  C  C      0   0.594  148.7803  162.4809  191.6295
 8JY  C22  C  CH2    0  -0.573  148.1844  163.1617  192.8334
 8JY  C17  C  CH2    0  -0.174  148.2391  162.3644  188.3867
 8JY  C18  C  CH1    0  -0.052  149.3533  162.7988  189.3304
 8JY  C01  C  C      0   0.191  146.4799  159.6224  185.7302
 8JY  C02  C  C      0   0.182  146.3799  160.0176  184.3957
 8JY  C03  C  C      0   0.195  145.5847  161.1042  184.0429
 8JY  C04  C  C      0   0.161  144.9032  161.8184  185.0276
 8JY  C05  C  C      0   0.206  145.0181  161.4301  186.3561
 8JY  C06  C  C      0   0.189  145.7742  160.3192  186.7123
 8JY  C23  C  CH2    0  -0.434  146.9722  162.4142  193.3886
 8JY  C24  C  CH2    0  -0.458  145.7832  162.3995  192.4342
 8JY  C25  C  CH2    0  -0.438  144.5533  161.7005  193.0057
 8JY  C26  C  CH3    0  -0.668  143.9109  162.4382  194.1729
 8JY  C29  C  CH2    0  -0.142  149.0310  165.9727  189.1316
 8JY  C30  C  CH2    0  -0.465  147.5201  166.0906  188.9981
 8JY  C31  C  CH2    0  -0.433  146.8755  167.0469  189.9986
 8JY  C32  C  CH2    0  -0.440  146.8433  166.4995  191.4224
 8JY  C33  C  CH2    0  -0.420  146.0346  167.3414  192.4063
 8JY  C34  C  CH3    0  -0.671  144.5312  167.2886  192.1644
 8JY  C35  C  C      0   0.600  144.6677  163.3565  187.6426
 8JY  C36  C  CH2    0  -0.590  144.0774  163.8609  188.9265
 8JY  C38  C  CH2    0  -0.435  142.9262  163.0698  189.5327
 8JY  C39  C  CH2    0  -0.444  142.3706  163.7354  190.7888
 8JY  C40  C  CH2    0  -0.413  141.6754  165.0714  190.5532
 8JY  C41  C  CH2    0  -0.418  141.0665  165.6468  191.8254
 8JY  C42  C  CH3    0  -0.661  140.4480  167.0213  191.6169
 8JY  O07  O  O2     0  -0.619  145.7465  159.8853  188.0022
 8JY  O10  O  OH1    0  -0.626  145.5115  161.4467  182.7403
 8JY  O11  O  OH1    0  -0.661  144.1173  162.8566  184.6238
 8JY  O12  O  O2     0  -0.470  144.3516  162.0833  187.3721
 8JY  O14  O  O2     0  -0.612  147.2647  161.6050  189.0743
 8JY  O15  O  OP    -1  -0.732  146.6312  159.4796  190.3001
 8JY  O16  O  O      0  -0.786  148.2438  159.3858  188.2288
 8JY  O19  O  O2     0  -0.461  148.7825  163.2677  190.5559
 8JY  O27  O  O      0  -0.450  149.2247  161.3605  191.6483
 8JY  O28  O  O2     0  -0.492  149.5379  165.0110  188.2161
 8JY  O37  O  O      0  -0.452  145.3722  164.0188  186.9220
 8JY  P13  P  P      0   1.401  147.0821  159.9940  188.9826
 8JY  H1   H  HCH2   0   0.229  150.9601  164.2055  189.4983
 8JY  H2   H  HCH2   0   0.241  150.7827  163.4678  187.9122
 8JY  H3   H  HCH2   0   0.275  148.9657  163.2016  193.5974
 8JY  H4   H  HCH2   0   0.266  147.9126  164.1898  192.5985
 8JY  H5   H  HCH2   0   0.235  148.6842  161.8124  187.5554
 8JY  H6   H  HCH2   0   0.238  147.7314  163.2324  187.9701
 8JY  H7   H  HCH1   0   0.257  150.0143  161.9523  189.5346
 8JY  H8   H  HCH2   0   0.223  147.2557  161.3885  193.6398
 8JY  H9   H  HCH2   0   0.239  146.6947  162.8948  194.3287
 8JY  H10  H  HCH2   0   0.219  145.5213  163.4284  192.1609
 8JY  H11  H  HCH2   0   0.239  146.0661  161.8998  191.5056
 8JY  H12  H  HCH2   0   0.232  143.8134  161.5837  192.2091
 8JY  H13  H  HCH2   0   0.216  144.8257  160.6857  193.3120
 8JY  H14  H  HCH3   0   0.227  142.9999  161.9376  194.5026
 8JY  H15  H  HCH3   0   0.221  144.5755  162.5049  195.0351
 8JY  H16  H  HCH3   0   0.215  143.6420  163.4575  193.8866
 8JY  H17  H  HCH2   0   0.211  149.3190  165.7309  190.1573
 8JY  H18  H  HCH2   0   0.210  149.4894  166.9410  188.8982
 8JY  H19  H  HCH2   0   0.224  147.2865  166.4151  187.9804
 8JY  H20  H  HCH2   0   0.224  147.0676  165.1033  189.1201
 8JY  H21  H  HCH2   0   0.212  147.3912  168.0134  189.9873
 8JY  H22  H  HCH2   0   0.216  146.4268  165.4858  191.4013
 8JY  H23  H  HCH2   0   0.220  146.2395  166.9885  193.4205
 8JY  H24  H  HCH2   0   0.210  146.3812  168.3790  192.3719
 8JY  H25  H  HCH3   0   0.226  143.9856  167.8533  192.9213
 8JY  H26  H  HCH3   0   0.219  144.2549  167.6992  191.1919
 8JY  H27  H  HCH3   0   0.221  144.1702  166.2582  192.1991
 8JY  H28  H  HCH2   0   0.285  144.9064  163.9057  189.6438
 8JY  H29  H  HCH2   0   0.229  142.1224  162.9507  188.8007
 8JY  H30  H  HCH2   0   0.224  141.6625  163.0458  191.2582
 8JY  H31  H  HCH2   0   0.213  142.3820  165.7996  190.1426
 8JY  H32  H  HCH2   0   0.213  140.3108  164.9555  192.2107
 8JY  H33  H  HCH2   0   0.212  141.8393  165.7115  192.5980
 8JY  H34  H  HCH3   0   0.224  140.0092  167.4074  192.5375
 8JY  H35  H  HCH3   0   0.216  141.1972  167.7409  191.2811
 8JY  H36  H  HCH3   0   0.215  139.6594  166.9910  190.8627
 8JY  H37  H  HOH1   0   0.475  147.7382  158.7353  186.8636
 8JY  H38  H  HOH1   0   0.467  147.6060  158.6912  183.8264
 8JY  H39  H  HOH1   0   0.466  144.9548  162.2315  182.6558
 8JY  H40  H  HOH1   0   0.474  144.4698  163.6817  184.9865
 8JY  H42  H  HCH2   0   0.222  147.8652  166.3991  191.7993
 8JY  H43  H  HCH2   0   0.227  145.8550  167.2478  189.6626
 8JY  H45  H  HCH2   0   0.211  140.8933  164.9467  189.7961
 8JY  H44  H  HCH2   0   0.227  143.1779  163.8760  191.5163
 8JY  H46  H  HCH2   0   0.240  143.2688  162.0648  189.7877
 8JY  H47  H  HCH2   0   0.275  143.7961  164.8999  188.7458
 8JY  O08  O  OH1    0  -0.688  147.2535  158.5526  186.0055
 8JY  O09  O  OH1    0  -0.627  147.0470  159.3662  183.4196

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    1.349  0.020  1.349
 8JY  O09  C02  single    1.350  0.020  1.350
 8JY  C03  C02  aromatic  1.392  0.020  1.392
 8JY  C03  C04  aromatic  1.394  0.020  1.394
 8JY  C02  C01  aromatic  1.395  0.020  1.395
 8JY  O11  C04  single    1.363  0.020  1.363
 8JY  C04  C05  aromatic  1.389  0.020  1.389
 8JY  C01  O08  single    1.349  0.020  1.349
 8JY  C01  C06  aromatic  1.396  0.020  1.396
 8JY  C05  C06  aromatic  1.390  0.020  1.390
 8JY  C05  O12  single    1.380  0.020  1.380
 8JY  O37  C35  double    1.206  0.020  1.206
 8JY  C06  O07  single    1.361  0.020  1.361
 8JY  O12  C35  single    1.339  0.020  1.339
 8JY  C35  C36  single    1.500  0.020  1.500
 8JY  O16  P13  deloc     1.513  0.020  1.513
 8JY  O07  P13  single    1.660  0.020  1.660
 8JY  C38  C36  single    1.523  0.020  1.523
 8JY  C38  C39  single    1.526  0.020  1.526
 8JY  P13  O15  deloc     1.484  0.020  1.484
 8JY  P13  O14  single    1.624  0.020  1.624
 8JY  C40  C39  single    1.524  0.020  1.524
 8JY  C40  C41  single    1.523  0.020  1.523
 8JY  C42  C41  single    1.522  0.020  1.522
 8JY  O14  C17  single    1.414  0.020  1.414
 8JY  C17  C18  single    1.523  0.020  1.523
 8JY  C20  C18  single    1.526  0.020  1.526
 8JY  C20  O28  single    1.402  0.020  1.402
 8JY  C18  O19  single    1.431  0.020  1.431
 8JY  O28  C29  single    1.421  0.020  1.421
 8JY  C30  C29  single    1.521  0.020  1.521
 8JY  C30  C31  single    1.527  0.020  1.527
 8JY  O19  C21  single    1.331  0.020  1.331
 8JY  O27  C21  double    1.205  0.020  1.205
 8JY  C31  C32  single    1.526  0.020  1.526
 8JY  C21  C22  single    1.506  0.020  1.506
 8JY  C22  C23  single    1.529  0.020  1.529
 8JY  C32  C33  single    1.527  0.020  1.527
 8JY  C34  C33  single    1.524  0.020  1.524
 8JY  C23  C24  single    1.525  0.020  1.525
 8JY  C24  C25  single    1.526  0.020  1.526
 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  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   106.71  3.000
 8JY  H2   C20  O28  106.33  3.000
 8JY  H1   C20  O28  111.84  3.000
 8JY  H2   C20  C18  107.05  3.000
 8JY  H1   C20  C18  108.38  3.000
 8JY  O28  C20  C18  116.02  3.000
 8JY  O27  C21  O19  124.15  3.000
 8JY  O27  C21  C22  123.62  3.000
 8JY  O19  C21  C22  112.22  3.000
 8JY  H4   C22  H3   107.13  3.000
 8JY  H4   C22  C23  110.01  3.000
 8JY  H3   C22  C23  109.31  3.000
 8JY  H4   C22  C21  110.68  3.000
 8JY  H3   C22  C21  107.00  3.000
 8JY  C23  C22  C21  112.52  3.000
 8JY  H6   C17  H5   107.56  3.000
 8JY  H6   C17  O14  107.04  3.000
 8JY  H5   C17  O14  112.30  3.000
 8JY  H6   C17  C18  110.54  3.000
 8JY  H5   C17  C18  108.51  3.000
 8JY  O14  C17  C18  110.86  3.000
 8JY  H7   C18  O19  109.57  3.000
 8JY  H7   C18  C17  109.70  3.000
 8JY  O19  C18  C17  109.40  3.000
 8JY  H7   C18  C20  106.85  3.000
 8JY  O19  C18  C20  108.62  3.000
 8JY  C17  C18  C20  112.64  3.000
 8JY  O08  C01  C06  122.85  3.000
 8JY  C06  C01  C02  119.69  3.000
 8JY  O08  C01  C02  117.45  3.000
 8JY  O09  C02  C03  118.41  3.000
 8JY  C03  C02  C01  120.29  3.000
 8JY  O09  C02  C01  121.30  3.000
 8JY  O10  C03  C04  121.70  3.000
 8JY  C04  C03  C02  120.01  3.000
 8JY  O10  C03  C02  118.29  3.000
 8JY  O11  C04  C05  122.95  3.000
 8JY  C05  C04  C03  119.47  3.000
 8JY  O11  C04  C03  117.56  3.000
 8JY  O12  C05  C06  116.90  3.000
 8JY  O12  C05  C04  122.15  3.000
 8JY  C06  C05  C04  120.90  3.000
 8JY  O07  C06  C05  119.11  3.000
 8JY  O07  C06  C01  121.19  3.000
 8JY  C05  C06  C01  119.58  3.000
 8JY  H9   C23  H8   106.32  3.000
 8JY  H9   C23  C24  110.18  3.000
 8JY  H8   C23  C24  109.69  3.000
 8JY  H9   C23  C22  107.40  3.000
 8JY  H8   C23  C22  109.67  3.000
 8JY  C24  C23  C22  113.32  3.000
 8JY  H11  C24  H10  106.23  3.000
 8JY  H11  C24  C25  108.53  3.000
 8JY  H10  C24  C25  109.31  3.000
 8JY  H11  C24  C23  109.56  3.000
 8JY  H10  C24  C23  109.47  3.000
 8JY  C25  C24  C23  113.49  3.000
 8JY  H13  C25  H12  105.86  3.000
 8JY  H13  C25  C26  109.85  3.000
 8JY  H12  C25  C26  108.95  3.000
 8JY  H13  C25  C24  109.21  3.000
 8JY  H12  C25  C24  108.76  3.000
 8JY  C26  C25  C24  113.91  3.000
 8JY  H16  C26  H15  107.47  3.000
 8JY  H16  C26  H14  107.57  3.000
 8JY  H15  C26  H14  107.35  3.000
 8JY  H16  C26  C25  110.79  3.000
 8JY  H15  C26  C25  112.24  3.000
 8JY  H14  C26  C25  111.21  3.000
 8JY  H18  C29  H17  106.57  3.000
 8JY  H18  C29  O28  108.14  3.000
 8JY  H17  C29  O28  111.16  3.000
 8JY  H18  C29  C30  109.15  3.000
 8JY  H17  C29  C30  111.19  3.000
 8JY  O28  C29  C30  110.49  3.000
 8JY  H20  C30  H19  106.47  3.000
 8JY  H20  C30  C31  108.53  3.000
 8JY  H19  C30  C31  109.50  3.000
 8JY  H20  C30  C29  109.35  3.000
 8JY  H19  C30  C29  108.48  3.000
 8JY  C31  C30  C29  114.22  3.000
 8JY  H43  C31  H21  105.91  3.000
 8JY  H43  C31  C32  109.46  3.000
 8JY  H21  C31  C32  109.64  3.000
 8JY  H43  C31  C30  107.93  3.000
 8JY  H21  C31  C30  110.31  3.000
 8JY  C32  C31  C30  113.31  3.000
 8JY  H42  C32  H22  106.06  3.000
 8JY  H42  C32  C33  108.87  3.000
 8JY  H22  C32  C33  108.72  3.000
 8JY  H42  C32  C31  109.56  3.000
 8JY  H22  C32  C31  108.78  3.000
 8JY  C33  C32  C31  114.51  3.000
 8JY  H24  C33  H23  106.01  3.000
 8JY  H24  C33  C34  109.90  3.000
 8JY  H23  C33  C34  108.73  3.000
 8JY  H24  C33  C32  109.55  3.000
 8JY  H23  C33  C32  108.70  3.000
 8JY  C34  C33  C32  113.66  3.000
 8JY  H27  C34  H26  107.43  3.000
 8JY  H27  C34  H25  107.52  3.000
 8JY  H26  C34  H25  107.28  3.000
 8JY  H27  C34  C33  110.71  3.000
 8JY  H26  C34  C33  112.23  3.000
 8JY  H25  C34  C33  111.44  3.000
 8JY  O37  C35  O12  122.63  3.000
 8JY  O12  C35  C36  113.55  3.000
 8JY  O37  C35  C36  123.82  3.000
 8JY  H47  C36  H28  105.31  3.000
 8JY  H47  C36  C38  111.45  3.000
 8JY  H28  C36  C38  109.40  3.000
 8JY  H47  C36  C35  106.25  3.000
 8JY  H28  C36  C35  106.01  3.000
 8JY  C38  C36  C35  117.61  3.000
 8JY  H46  C38  H29  106.65  3.000
 8JY  H46  C38  C39  108.87  3.000
 8JY  H29  C38  C39  109.32  3.000
 8JY  H46  C38  C36  109.51  3.000
 8JY  H29  C38  C36  110.23  3.000
 8JY  C39  C38  C36  112.11  3.000
 8JY  H44  C39  H30  105.82  3.000
 8JY  H44  C39  C40  109.04  3.000
 8JY  H30  C39  C40  108.88  3.000
 8JY  H44  C39  C38  109.52  3.000
 8JY  H30  C39  C38  108.29  3.000
 8JY  C40  C39  C38  114.90  3.000
 8JY  H45  C40  H31  106.10  3.000
 8JY  H45  C40  C41  109.56  3.000
 8JY  H31  C40  C41  108.67  3.000
 8JY  H45  C40  C39  109.43  3.000
 8JY  H31  C40  C39  110.28  3.000
 8JY  C41  C40  C39  112.60  3.000
 8JY  H33  C41  H32  106.04  3.000
 8JY  H33  C41  C42  109.29  3.000
 8JY  H32  C41  C42  109.76  3.000
 8JY  H33  C41  C40  109.25  3.000
 8JY  H32  C41  C40  109.36  3.000
 8JY  C42  C41  C40  112.91  3.000
 8JY  H36  C42  H35  107.55  3.000
 8JY  H36  C42  H34  107.61  3.000
 8JY  H35  C42  H34  107.60  3.000
 8JY  H36  C42  C41  111.30  3.000
 8JY  H35  C42  C41  111.01  3.000
 8JY  H34  C42  C41  111.57  3.000
 8JY  P13  O07  C06  121.49  3.000
 8JY  H39  O10  C03  108.79  3.000
 8JY  H40  O11  C04  109.16  3.000
 8JY  C35  O12  C05  119.00  3.000
 8JY  P13  O14  C17  125.65  3.000
 8JY  C18  O19  C21  119.85  3.000
 8JY  C29  O28  C20  117.73  3.000
 8JY  O16  P13  O15  122.43  3.000
 8JY  O15  P13  O14  109.13  3.000
 8JY  O16  P13  O14  109.92  3.000
 8JY  O14  P13  O07  100.88  3.000
 8JY  O15  P13  O07  104.90  3.000
 8JY  O16  P13  O07  107.29  3.000
 8JY  H37  O08  C01  107.91  3.000
 8JY  H38  O09  C02  108.58  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    71.70  30.0  2
 8JY  Var_02    C35  O12  C05  C04   -65.17  30.0  2
 8JY  Var_03    P13  O07  C06  C05  -112.27  30.0  2
 8JY  Var_04    C35  O12  C05  C06   117.50  30.0  2
 8JY  Var_05    O37  C35  O12  C05    10.74  30.0  3
 8JY  Var_06    C36  C35  O12  C05  -168.52  30.0  3
 8JY  Var_07    O16  P13  O07  C06   -50.77  30.0  3
 8JY  Var_08    O15  P13  O07  C06   177.63  30.0  3
 8JY  Var_09    O14  P13  O07  C06    64.27  30.0  3
 8JY  Var_10    C30  C29  O28  C20  -120.11  30.0  3
 8JY  Var_11    C24  C23  C22  C21   -65.80  30.0  3
 8JY  Var_12    C18  O19  C21  C22   177.94  30.0  1
 8JY  Var_13    C25  C24  C23  C22  -177.79  30.0  3
 8JY  Var_14    O16  P13  O14  C17     9.09  30.0  1
 8JY  Var_15    O07  P13  O14  C17  -103.95  30.0  1
 8JY  Var_16    O15  P13  O14  C17   145.94  30.0  1
 8JY  Var_17    P13  O14  C17  C18  -104.69  30.0  1
 8JY  Var_18    C29  O28  C20  C18    78.09  30.0  3
 8JY  Var_19    O27  C21  O19  C18    -0.79  30.0  3
 8JY  Var_20    O19  C21  C22  C23   120.85  30.0  1
 8JY  Var_21    O27  C21  C22  C23   -60.41  30.0  1
 8JY  Var_22    C26  C25  C24  C23    67.78  30.0  3
 8JY  Var_23    C32  C31  C30  C29   -72.55  30.0  3
 8JY  Var_24    C33  C32  C31  C30  -171.85  30.0  3
 8JY  Var_25    O28  C29  C30  C31   176.77  30.0  3
 8JY  Var_26    C34  C33  C32  C31    70.27  30.0  3
 8JY  Var_27    C39  C38  C36  C35  -176.72  30.0  2
 8JY  Var_28    C40  C39  C38  C36    66.84  30.0  3
 8JY  Var_29    O37  C35  C36  C38   163.80  30.0  1
 8JY  Var_30    O12  C35  C36  C38   -16.95  30.0  1
 8JY  Var_31    C41  C40  C39  C38   176.45  30.0  1
 8JY  Var_32    C42  C41  C40  C39   176.35  30.0  3
 8JY  Var_33    H17  C29  O28  C20     3.84  30.0  3
 8JY  Var_34    H18  C29  O28  C20   120.49  30.0  3
 8JY  Var_35    H8   C23  C22  C21    57.14  30.0  3
 8JY  Var_36    H9   C23  C22  C21   172.28  30.0  3
 8JY  Var_37    H10  C24  C23  C22   -55.37  30.0  3
 8JY  Var_38    H11  C24  C23  C22    60.74  30.0  3
 8JY  Var_39    H12  C25  C24  C23  -170.50  30.0  3
 8JY  Var_40    H13  C25  C24  C23   -55.43  30.0  3
 8JY  Var_41    H3   C22  C23  C24   175.48  30.0  2
 8JY  Var_42    H4   C22  C23  C24    58.10  30.0  2
 8JY  Var_43    H14  C26  C25  C24   176.14  30.0  3
 8JY  Var_44    H15  C26  C25  C24   -63.58  30.0  3
 8JY  Var_45    H16  C26  C25  C24    56.56  30.0  3
 8JY  Var_46    H8   C23  C24  C25    59.28  30.0  1
 8JY  Var_47    H9   C23  C24  C25   -57.44  30.0  1
 8JY  Var_48    H10  C24  C25  C26   -54.72  30.0  1
 8JY  Var_49    H11  C24  C25  C26  -170.17  30.0  1
 8JY  Var_50    H1   C20  O28  C29   -46.92  30.0  1
 8JY  Var_51    H2   C20  O28  C29  -163.04  30.0  1
 8JY  Var_52    H21  C31  C30  C29    50.80  30.0  3
 8JY  Var_53    H43  C31  C30  C29   166.07  30.0  3
 8JY  Var_54    H22  C32  C31  C30   -50.01  30.0  3
 8JY  Var_55    H42  C32  C31  C30    65.52  30.0  3
 8JY  Var_56    H17  C29  C30  C31    52.84  30.0  3
 8JY  Var_57    H18  C29  C30  C31   -64.44  30.0  3
 8JY  Var_58    H23  C33  C32  C31  -168.51  30.0  3
 8JY  Var_59    H24  C33  C32  C31   -53.09  30.0  3
 8JY  Var_60    H19  C30  C31  C32   165.58  30.0  2
 8JY  Var_61    H20  C30  C31  C32    49.73  30.0  2
 8JY  Var_62    H25  C34  C33  C32   176.63  30.0  3
 8JY  Var_63    H26  C34  C33  C32   -63.02  30.0  3
 8JY  Var_64    H27  C34  C33  C32    57.01  30.0  3
 8JY  Var_65    H21  C31  C32  C33    64.43  30.0  1
 8JY  Var_66    H43  C31  C32  C33   -51.33  30.0  1
 8JY  Var_67    H22  C32  C33  C34   -51.60  30.0  1
 8JY  Var_68    H42  C32  C33  C34  -166.73  30.0  1
 8JY  Var_69    H29  C38  C36  C35   -54.70  30.0  2
 8JY  Var_70    H46  C38  C36  C35    62.33  30.0  2
 8JY  Var_71    H30  C39  C38  C36  -171.21  30.0  3
 8JY  Var_72    H44  C39  C38  C36   -56.26  30.0  3
 8JY  Var_73    H31  C40  C39  C38   -61.99  30.0  1
 8JY  Var_74    H45  C40  C39  C38    54.36  30.0  1
 8JY  Var_75    H28  C36  C38  C39    62.33  30.0  3
 8JY  Var_76    H47  C36  C38  C39   -53.72  30.0  3
 8JY  Var_77    H32  C41  C40  C39   -61.13  30.0  3
 8JY  Var_78    H33  C41  C40  C39    54.52  30.0  3
 8JY  Var_79    H29  C38  C39  C40   -55.70  30.0  1
 8JY  Var_80    H46  C38  C39  C40  -171.85  30.0  1
 8JY  Var_81    H34  C42  C41  C40   179.36  30.0  3
 8JY  Var_82    H35  C42  C41  C40   -60.63  30.0  3
 8JY  Var_83    H36  C42  C41  C40    59.15  30.0  3
 8JY  Var_84    H30  C39  C40  C41    54.82  30.0  3
 8JY  Var_85    H44  C39  C40  C41   -60.19  30.0  3
 8JY  Var_86    H31  C40  C41  C42    53.87  30.0  1
 8JY  Var_87    H45  C40  C41  C42   -61.63  30.0  1
 8JY  Var_88    H28  C36  C35  O12   105.74  30.0  3
 8JY  Var_89    H47  C36  C35  O12  -142.56  30.0  3
 8JY  Var_90    H3   C22  C21  O19  -119.08  30.0  3
 8JY  Var_91    H4   C22  C21  O19    -2.68  30.0  3
 8JY  Var_92    H3   C22  C21  O27    59.66  30.0  3
 8JY  Var_93    H4   C22  C21  O27   176.06  30.0  3
 8JY  Var_94    H19  C30  C29  O28   -60.80  30.0  2
 8JY  Var_95    H20  C30  C29  O28    54.94  30.0  2
 8JY  Var_96    H28  C36  C35  O37   -73.51  30.0  3
 8JY  Var_97    H47  C36  C35  O37    38.19  30.0  3
 8JY  Var_98    H5   C17  O14  P13    16.87  30.0  3
 8JY  Var_99    H6   C17  O14  P13   134.69  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

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  O10  0.020
 8JY  plan-1  O11  0.020
 8JY  plan-1  O12  0.020
 8JY  plan-1  O08  0.020
 8JY  plan-1  O09  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

