# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 10:37:11 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)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
 XJD  XJD  "(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate"  ligand  84  35  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XJD
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
 XJD  C11  C  CH2    0  -0.141  149.9669  144.3223   93.3617
 XJD  C12  C  CH2    0  -0.317  150.9123  144.7928   92.2713
 XJD  C13  C  C      0   0.581  153.0480  145.5188  100.2531
 XJD  C14  C  CH2    0  -0.566  153.8936  144.5053  100.9807
 XJD  C15  C  CH2    0  -0.427  153.1614  143.2572  101.4669
 XJD  C16  C  CH2    0  -0.435  152.0263  143.5589  102.4367
 XJD  C17  C  CH2    0  -0.415  151.3703  142.2959  102.9807
 XJD  C18  C  CH2    0  -0.431  150.1244  142.5545  103.8222
 XJD  C19  C  CH2    0  -0.429  150.3800  143.3693  105.0854
 XJD  C20  C  CH2    0  -0.438  149.1368  143.5594  105.9489
 XJD  C21  C  CH2    0  -0.408  148.6331  142.2997  106.6419
 XJD  C22  C  CH2    0  -0.414  147.3878  142.5610  107.4798
 XJD  C23  C  CH2    0  -0.402  146.8452  141.3160  108.1673
 XJD  C25  C  CH3    0  -0.659  145.0448  140.3310  109.6609
 XJD  N    N  NH2    0  -0.803  150.1573  145.0801   91.0617
 XJD  O    O  O      0  -0.441  147.7618  145.2781  100.6780
 XJD  C1   C  CH3    0  -0.662  145.7177  146.3490  108.0849
 XJD  C10  C  CH2    0  -0.183  151.4773  145.3336   97.1520
 XJD  C2   C  CH2    0  -0.422  146.8706  146.7305  107.1668
 XJD  C24  C  CH2    0  -0.417  145.5905  141.5831  108.9891
 XJD  C3   C  CH2    0  -0.413  146.6148  146.3640  105.7107
 XJD  C4   C  CH2    0  -0.428  147.7750  146.7183  104.7879
 XJD  C5   C  CH2    0  -0.422  147.6103  146.1531  103.3825
 XJD  C6   C  CH2    0  -0.591  148.8377  146.4028  102.5216
 XJD  C7   C  C      0   0.609  148.7262  145.8407  101.1303
 XJD  C8   C  CH2    0  -0.173  149.9051  145.5220   99.1058
 XJD  C9   C  CH1    0  -0.049  151.3183  145.7335   98.6050
 XJD  O1   O  O2     0  -0.467  149.8436  146.0406  100.4338
 XJD  O2   O  O2     0  -0.612  151.1550  143.9756   96.9513
 XJD  O3   O  O      0  -0.772  149.9120  142.0602   95.9329
 XJD  O4   O  OP    -1  -0.796  148.7397  144.3833   96.1258
 XJD  O5   O  O2     0  -0.625  150.7233  144.0609   94.5278
 XJD  O6   O  O2     0  -0.461  152.2060  144.9384   99.3995
 XJD  O7   O  O      0  -0.445  153.1490  146.7110  100.3947
 XJD  P    P  P      0   1.351  149.9664  143.5525   95.8997
 XJD  H1   H  HCH2   0   0.202  149.2106  145.0929   93.5403
 XJD  H2   H  HCH2   0   0.196  149.4392  143.4199   93.0251
 XJD  H3   H  HCH2   0   0.196  151.7060  144.0458   92.1351
 XJD  H4   H  HCH2   0   0.220  151.3994  145.7141   92.6006
 XJD  H5   H  HCH2   0   0.279  154.7012  144.2146  100.2998
 XJD  H6   H  HCH2   0   0.257  154.3677  145.0182  101.8186
 XJD  H7   H  HCH2   0   0.226  152.7841  142.6840  100.6169
 XJD  H8   H  HCH2   0   0.233  153.8962  142.6155  101.9606
 XJD  H9   H  HCH2   0   0.217  152.4119  144.1677  103.2603
 XJD  H10  H  HCH2   0   0.220  151.2645  144.1680  101.9396
 XJD  H11  H  HCH2   0   0.216  151.1001  141.6485  102.1403
 XJD  H12  H  HCH2   0   0.209  152.1009  141.7348  103.5735
 XJD  H13  H  HCH2   0   0.208  149.3764  143.0731  103.2099
 XJD  H14  H  HCH2   0   0.223  149.6798  141.5921  104.0894
 XJD  H15  H  HCH2   0   0.205  151.1698  142.8920  105.6774
 XJD  H16  H  HCH2   0   0.225  150.7637  144.3553  104.8073
 XJD  H17  H  HCH2   0   0.216  149.3384  144.3195  106.7106
 XJD  H18  H  HCH2   0   0.219  148.3329  143.9680  105.3276
 XJD  H19  H  HCH2   0   0.210  148.4098  141.5246  105.9023
 XJD  H20  H  HCH2   0   0.204  149.4261  141.8910  107.2782
 XJD  H21  H  HCH2   0   0.205  147.6078  143.3265  108.2328
 XJD  H22  H  HCH2   0   0.209  146.6075  142.9890  106.8395
 XJD  H23  H  HCH2   0   0.204  146.6291  140.5514  107.4129
 XJD  H24  H  HCH2   0   0.205  147.6197  140.8891  108.8144
 XJD  H25  H  HCH3   0   0.224  144.1447  140.5435  110.2387
 XJD  H26  H  HCH3   0   0.214  144.7913  139.5685  108.9220
 XJD  H27  H  HCH3   0   0.214  145.7794  139.8957  110.3409
 XJD  H28  H  HNH2   0   0.350  150.7664  145.5097   90.3783
 XJD  H29  H  HNH2   0   0.340  149.8449  144.2130   90.6429
 XJD  H31  H  HCH3   0   0.224  145.9253  146.6144  109.1221
 XJD  H32  H  HCH3   0   0.215  144.7953  146.8543  107.7930
 XJD  H33  H  HCH3   0   0.216  145.5279  145.2741  108.0515
 XJD  H34  H  HCH2   0   0.241  152.5144  145.5065   96.8492
 XJD  H35  H  HCH2   0   0.224  150.8551  146.0087   96.5562
 XJD  H36  H  HCH2   0   0.212  147.7841  146.2290  107.5018
 XJD  H37  H  HCH2   0   0.211  147.0667  147.8041  107.2468
 XJD  H38  H  HCH2   0   0.209  145.8092  142.3424  109.7463
 XJD  H39  H  HCH2   0   0.209  144.8216  142.0163  108.3415
 XJD  H40  H  HCH2   0   0.212  145.7018  146.8578  105.3609
 XJD  H41  H  HCH2   0   0.210  146.4185  145.2877  105.6479
 XJD  H42  H  HCH2   0   0.218  148.7066  146.3389  105.2212
 XJD  H43  H  HCH2   0   0.220  147.8883  147.8064  104.7392
 XJD  H44  H  HCH2   0   0.227  146.7251  146.5875  102.9111
 XJD  H45  H  HCH2   0   0.224  147.4267  145.0769  103.4503
 XJD  H46  H  HCH2   0   0.275  149.7260  145.9707  102.9951
 XJD  H47  H  HCH2   0   0.275  149.0436  147.4753  102.4416
 XJD  H48  H  HCH2   0   0.245  149.2084  146.0543   98.4549
 XJD  H49  H  HCH2   0   0.245  149.6389  144.4641   99.0967
 XJD  H50  H  HCH1   0   0.263  151.5835  146.7909   98.6847

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
 XJD  N    C12  single  1.455  0.020  1.455
 XJD  C12  C11  single  1.518  0.020  1.518
 XJD  C11  O5   single  1.414  0.020  1.414
 XJD  O5   P    single  1.647  0.020  1.647
 XJD  O3   P    deloc   1.494  0.020  1.494
 XJD  P    O4   deloc   1.499  0.020  1.499
 XJD  P    O2   single  1.642  0.020  1.642
 XJD  O2   C10  single  1.410  0.020  1.410
 XJD  C10  C9   single  1.515  0.020  1.515
 XJD  C8   C9   single  1.514  0.020  1.514
 XJD  C8   O1   single  1.427  0.020  1.427
 XJD  C9   O6   single  1.432  0.020  1.432
 XJD  O1   C7   single  1.332  0.020  1.332
 XJD  O6   C13  single  1.332  0.020  1.332
 XJD  O7   C13  double  1.205  0.020  1.205
 XJD  O    C7   double  1.205  0.020  1.205
 XJD  C7   C6   single  1.505  0.020  1.505
 XJD  C13  C14  single  1.507  0.020  1.507
 XJD  C6   C5   single  1.520  0.020  1.520
 XJD  C14  C15  single  1.527  0.020  1.527
 XJD  C15  C16  single  1.523  0.020  1.523
 XJD  C5   C4   single  1.524  0.020  1.524
 XJD  C16  C17  single  1.524  0.020  1.524
 XJD  C4   C3   single  1.524  0.020  1.524
 XJD  C17  C18  single  1.526  0.020  1.526
 XJD  C18  C19  single  1.525  0.020  1.525
 XJD  C3   C2   single  1.523  0.020  1.523
 XJD  C20  C19  single  1.525  0.020  1.525
 XJD  C20  C21  single  1.523  0.020  1.523
 XJD  C21  C22  single  1.524  0.020  1.524
 XJD  C22  C23  single  1.522  0.020  1.522
 XJD  C2   C1   single  1.522  0.020  1.522
 XJD  C23  C24  single  1.523  0.020  1.523
 XJD  C24  C25  single  1.522  0.020  1.522
 XJD  C11  H1   single  0.970  0.020  1.090
 XJD  C11  H2   single  0.970  0.020  1.090
 XJD  C12  H3   single  0.970  0.020  1.090
 XJD  C12  H4   single  0.970  0.020  1.090
 XJD  C14  H5   single  0.970  0.020  1.090
 XJD  C14  H6   single  0.970  0.020  1.090
 XJD  C15  H7   single  0.970  0.020  1.090
 XJD  C15  H8   single  0.970  0.020  1.090
 XJD  C16  H9   single  0.970  0.020  1.090
 XJD  C16  H10  single  0.970  0.020  1.090
 XJD  C17  H11  single  0.970  0.020  1.090
 XJD  C17  H12  single  0.970  0.020  1.090
 XJD  C18  H13  single  0.970  0.020  1.090
 XJD  C18  H14  single  0.970  0.020  1.090
 XJD  C19  H15  single  0.970  0.020  1.090
 XJD  C19  H16  single  0.970  0.020  1.090
 XJD  C20  H17  single  0.970  0.020  1.090
 XJD  C20  H18  single  0.970  0.020  1.090
 XJD  C21  H19  single  0.970  0.020  1.090
 XJD  C21  H20  single  0.970  0.020  1.090
 XJD  C22  H21  single  0.970  0.020  1.090
 XJD  C22  H22  single  0.970  0.020  1.090
 XJD  C23  H23  single  0.970  0.020  1.090
 XJD  C23  H24  single  0.970  0.020  1.090
 XJD  C25  H25  single  0.970  0.020  1.090
 XJD  C25  H26  single  0.970  0.020  1.090
 XJD  C25  H27  single  0.970  0.020  1.090
 XJD  N    H28  single  0.890  0.020  1.040
 XJD  N    H29  single  0.890  0.020  1.040
 XJD  C1   H31  single  0.970  0.020  1.090
 XJD  C1   H32  single  0.970  0.020  1.090
 XJD  C1   H33  single  0.970  0.020  1.090
 XJD  C10  H34  single  0.970  0.020  1.090
 XJD  C10  H35  single  0.970  0.020  1.090
 XJD  C2   H36  single  0.970  0.020  1.090
 XJD  C2   H37  single  0.970  0.020  1.090
 XJD  C24  H38  single  0.970  0.020  1.090
 XJD  C24  H39  single  0.970  0.020  1.090
 XJD  C3   H40  single  0.970  0.020  1.090
 XJD  C3   H41  single  0.970  0.020  1.090
 XJD  C4   H42  single  0.970  0.020  1.090
 XJD  C4   H43  single  0.970  0.020  1.090
 XJD  C5   H44  single  0.970  0.020  1.090
 XJD  C5   H45  single  0.970  0.020  1.090
 XJD  C6   H46  single  0.970  0.020  1.090
 XJD  C6   H47  single  0.970  0.020  1.090
 XJD  C8   H48  single  0.970  0.020  1.090
 XJD  C8   H49  single  0.970  0.020  1.090
 XJD  C9   H50  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
 XJD  H2   C11  H1   107.25  3.000
 XJD  H2   C11  O5   110.97  3.000
 XJD  H1   C11  O5   111.42  3.000
 XJD  H2   C11  C12  109.50  3.000
 XJD  H1   C11  C12  109.23  3.000
 XJD  O5   C11  C12  108.45  3.000
 XJD  H4   C12  H3   106.77  3.000
 XJD  H4   C12  N    108.38  3.000
 XJD  H3   C12  N    113.97  3.000
 XJD  H4   C12  C11  108.82  3.000
 XJD  H3   C12  C11  109.17  3.000
 XJD  N    C12  C11  109.59  3.000
 XJD  O7   C13  O6   124.02  3.000
 XJD  O7   C13  C14  124.17  3.000
 XJD  O6   C13  C14  111.78  3.000
 XJD  H6   C14  H5   106.36  3.000
 XJD  H6   C14  C15  110.38  3.000
 XJD  H5   C14  C15  109.55  3.000
 XJD  H6   C14  C13  107.37  3.000
 XJD  H5   C14  C13  106.97  3.000
 XJD  C15  C14  C13  115.75  3.000
 XJD  H8   C15  H7   105.99  3.000
 XJD  H8   C15  C16  109.25  3.000
 XJD  H7   C15  C16  109.99  3.000
 XJD  H8   C15  C14  107.54  3.000
 XJD  H7   C15  C14  110.29  3.000
 XJD  C16  C15  C14  113.47  3.000
 XJD  H10  C16  H9   106.11  3.000
 XJD  H10  C16  C17  108.89  3.000
 XJD  H9   C16  C17  110.13  3.000
 XJD  H10  C16  C15  109.86  3.000
 XJD  H9   C16  C15  109.07  3.000
 XJD  C17  C16  C15  112.58  3.000
 XJD  H12  C17  H11  106.09  3.000
 XJD  H12  C17  C18  109.45  3.000
 XJD  H11  C17  C18  108.79  3.000
 XJD  H12  C17  C16  109.31  3.000
 XJD  H11  C17  C16  108.81  3.000
 XJD  C18  C17  C16  114.08  3.000
 XJD  H14  C18  H13  105.98  3.000
 XJD  H14  C18  C19  109.64  3.000
 XJD  H13  C18  C19  108.91  3.000
 XJD  H14  C18  C17  108.52  3.000
 XJD  H13  C18  C17  109.22  3.000
 XJD  C19  C18  C17  114.25  3.000
 XJD  H16  C19  H15  106.08  3.000
 XJD  H16  C19  C20  108.51  3.000
 XJD  H15  C19  C20  109.62  3.000
 XJD  H16  C19  C18  109.25  3.000
 XJD  H15  C19  C18  109.60  3.000
 XJD  C20  C19  C18  113.51  3.000
 XJD  H18  C20  H17  105.71  3.000
 XJD  H18  C20  C21  108.90  3.000
 XJD  H17  C20  C21  108.57  3.000
 XJD  H18  C20  C19  108.88  3.000
 XJD  H17  C20  C19  109.29  3.000
 XJD  C21  C20  C19  115.08  3.000
 XJD  H20  C21  H19  106.02  3.000
 XJD  H20  C21  C22  109.64  3.000
 XJD  H19  C21  C22  109.04  3.000
 XJD  H20  C21  C20  109.47  3.000
 XJD  H19  C21  C20  110.22  3.000
 XJD  C22  C21  C20  112.25  3.000
 XJD  H22  C22  H21  105.75  3.000
 XJD  H22  C22  C23  109.23  3.000
 XJD  H21  C22  C23  109.42  3.000
 XJD  H22  C22  C21  109.12  3.000
 XJD  H21  C22  C21  109.48  3.000
 XJD  C23  C22  C21  113.55  3.000
 XJD  H24  C23  H23  105.92  3.000
 XJD  H24  C23  C24  109.38  3.000
 XJD  H23  C23  C24  109.35  3.000
 XJD  H24  C23  C22  109.48  3.000
 XJD  H23  C23  C22  109.27  3.000
 XJD  C24  C23  C22  113.19  3.000
 XJD  H27  C25  H26  107.42  3.000
 XJD  H27  C25  H25  107.64  3.000
 XJD  H26  C25  H25  107.65  3.000
 XJD  H27  C25  C24  111.20  3.000
 XJD  H26  C25  C24  111.04  3.000
 XJD  H25  C25  C24  111.69  3.000
 XJD  H29  N    H28  105.67  3.000
 XJD  H29  N    C12  109.57  3.000
 XJD  H28  N    C12  109.47  3.000
 XJD  H33  C1   H32  107.49  3.000
 XJD  H33  C1   H31  107.56  3.000
 XJD  H32  C1   H31  107.61  3.000
 XJD  H33  C1   C2   111.09  3.000
 XJD  H32  C1   C2   111.26  3.000
 XJD  H31  C1   C2   111.62  3.000
 XJD  H35  C10  H34  106.90  3.000
 XJD  H35  C10  O2   112.75  3.000
 XJD  H34  C10  O2   109.23  3.000
 XJD  H35  C10  C9   107.43  3.000
 XJD  H34  C10  C9   108.85  3.000
 XJD  O2   C10  C9   111.51  3.000
 XJD  H37  C2   H36  106.11  3.000
 XJD  H37  C2   C3   109.63  3.000
 XJD  H36  C2   C3   108.82  3.000
 XJD  H37  C2   C1   109.72  3.000
 XJD  H36  C2   C1   109.43  3.000
 XJD  C3   C2   C1   112.90  3.000
 XJD  H39  C24  H38  105.97  3.000
 XJD  H39  C24  C25  109.56  3.000
 XJD  H38  C24  C25  109.70  3.000
 XJD  H39  C24  C23  109.20  3.000
 XJD  H38  C24  C23  109.28  3.000
 XJD  C25  C24  C23  112.90  3.000
 XJD  H41  C3   H40  105.97  3.000
 XJD  H41  C3   C4   109.26  3.000
 XJD  H40  C3   C4   109.66  3.000
 XJD  H41  C3   C2   108.73  3.000
 XJD  H40  C3   C2   109.68  3.000
 XJD  C4   C3   C2   113.27  3.000
 XJD  H43  C4   H42  105.89  3.000
 XJD  H43  C4   C5   109.80  3.000
 XJD  H42  C4   C5   109.17  3.000
 XJD  H43  C4   C3   109.67  3.000
 XJD  H42  C4   C3   109.11  3.000
 XJD  C5   C4   C3   112.95  3.000
 XJD  H45  C5   H44  106.37  3.000
 XJD  H45  C5   C6   109.41  3.000
 XJD  H44  C5   C6   110.15  3.000
 XJD  H45  C5   C4   109.02  3.000
 XJD  H44  C5   C4   109.75  3.000
 XJD  C6   C5   C4   111.98  3.000
 XJD  H47  C6   H46  105.40  3.000
 XJD  H47  C6   C7   108.20  3.000
 XJD  H46  C6   C7   108.21  3.000
 XJD  H47  C6   C5   110.74  3.000
 XJD  H46  C6   C5   110.20  3.000
 XJD  C7   C6   C5   113.73  3.000
 XJD  O1   C7   C6   111.42  3.000
 XJD  C6   C7   O    125.52  3.000
 XJD  O1   C7   O    123.05  3.000
 XJD  H49  C8   H48  108.18  3.000
 XJD  H49  C8   O1   110.47  3.000
 XJD  H48  C8   O1   110.50  3.000
 XJD  H49  C8   C9   111.12  3.000
 XJD  H48  C8   C9   109.29  3.000
 XJD  O1   C8   C9   107.30  3.000
 XJD  H50  C9   O6   110.25  3.000
 XJD  H50  C9   C8   109.72  3.000
 XJD  O6   C9   C8   108.51  3.000
 XJD  H50  C9   C10  107.44  3.000
 XJD  O6   C9   C10  108.69  3.000
 XJD  C8   C9   C10  112.22  3.000
 XJD  C8   O1   C7   117.92  3.000
 XJD  P    O2   C10  120.31  3.000
 XJD  P    O5   C11  119.86  3.000
 XJD  C9   O6   C13  120.35  3.000
 XJD  O5   P    O4   109.31  3.000
 XJD  O4   P    O3   121.38  3.000
 XJD  O5   P    O3   110.10  3.000
 XJD  O4   P    O2   110.67  3.000
 XJD  O3   P    O2   105.64  3.000
 XJD  O5   P    O2    96.96  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
 XJD  Var_01   O3   P    O5   C11    90.87  30.0  3
 XJD  Var_02   O4   P    O5   C11   -44.83  30.0  3
 XJD  Var_03   O2   P    O5   C11  -159.63  30.0  3
 XJD  Var_04   P    O5   C11  C12   179.07  30.0  3
 XJD  Var_05   C16  C15  C14  C13   -59.68  30.0  3
 XJD  Var_06   C9   O6   C13  C14  -179.71  30.0  1
 XJD  Var_07   C17  C16  C15  C14  -176.17  30.0  3
 XJD  Var_08   O6   C13  C14  C15   -42.52  30.0  2
 XJD  Var_09   O7   C13  C14  C15   139.64  30.0  2
 XJD  Var_10   C18  C17  C16  C15  -173.03  30.0  3
 XJD  Var_11   C19  C18  C17  C16   -62.30  30.0  3
 XJD  Var_12   C20  C19  C18  C17  -177.15  30.0  3
 XJD  Var_13   C21  C20  C19  C18    69.60  30.0  2
 XJD  Var_14   C22  C21  C20  C19  -179.72  30.0  3
 XJD  Var_15   C23  C22  C21  C20   179.02  30.0  3
 XJD  Var_16   C24  C23  C22  C21  -179.30  30.0  3
 XJD  Var_17   C25  C24  C23  C22   179.36  30.0  3
 XJD  Var_18   O5   C11  C12  N    -179.52  30.0  3
 XJD  Var_19   C8   O1   C7   O      -2.07  30.0  1
 XJD  Var_20   C5   C6   C7   O       2.41  30.0  3
 XJD  Var_21   C4   C3   C2   C1   -178.90  30.0  1
 XJD  Var_22   O5   P    O2   C10    66.27  30.0  3
 XJD  Var_23   O3   P    O2   C10   179.45  30.0  3
 XJD  Var_24   O4   P    O2   C10   -47.43  30.0  3
 XJD  Var_25   C5   C4   C3   C2    170.82  30.0  1
 XJD  Var_26   C6   C5   C4   C3   -174.45  30.0  2
 XJD  Var_27   C7   C6   C5   C4    179.07  30.0  1
 XJD  Var_28   O1   C7   C6   C5   -177.63  30.0  2
 XJD  Var_29   C8   O1   C7   C6    177.97  30.0  1
 XJD  Var_30   C9   C8   O1   C7   -173.27  30.0  2
 XJD  Var_31   P    O2   C10  C9    121.61  30.0  1
 XJD  Var_32   O7   C13  O6   C9     -1.85  30.0  3
 XJD  Var_33   H28  N    C12  C11   172.45  30.0  3
 XJD  Var_34   H29  N    C12  C11   -72.09  30.0  3
 XJD  Var_35   H7   C15  C14  C13    64.23  30.0  3
 XJD  Var_36   H8   C15  C14  C13   179.37  30.0  3
 XJD  Var_37   H9   C16  C15  C14   -53.62  30.0  3
 XJD  Var_38   H10  C16  C15  C14    62.29  30.0  3
 XJD  Var_39   H11  C17  C16  C15   -51.36  30.0  3
 XJD  Var_40   H12  C17  C16  C15    64.08  30.0  3
 XJD  Var_41   H5   C14  C15  C16   179.30  30.0  1
 XJD  Var_42   H6   C14  C15  C16    62.50  30.0  1
 XJD  Var_43   H13  C18  C17  C16    59.93  30.0  3
 XJD  Var_44   H14  C18  C17  C16   175.04  30.0  3
 XJD  Var_45   H7   C15  C16  C17    59.75  30.0  2
 XJD  Var_46   H8   C15  C16  C17   -56.20  30.0  2
 XJD  Var_47   H15  C19  C18  C17   -54.23  30.0  3
 XJD  Var_48   H16  C19  C18  C17    61.60  30.0  3
 XJD  Var_49   H9   C16  C17  C18    65.01  30.0  2
 XJD  Var_50   H10  C16  C17  C18   -50.94  30.0  2
 XJD  Var_51   H17  C20  C19  C18  -167.97  30.0  2
 XJD  Var_52   H18  C20  C19  C18   -52.95  30.0  2
 XJD  Var_53   H11  C17  C18  C19   176.02  30.0  1
 XJD  Var_54   H12  C17  C18  C19    60.51  30.0  1
 XJD  Var_55   H19  C21  C20  C19   -57.95  30.0  3
 XJD  Var_56   H20  C21  C20  C19    58.29  30.0  3
 XJD  Var_57   H13  C18  C19  C20    60.44  30.0  2
 XJD  Var_58   H14  C18  C19  C20   -55.11  30.0  2
 XJD  Var_59   H21  C22  C21  C20   -58.36  30.0  3
 XJD  Var_60   H22  C22  C21  C20    56.93  30.0  3
 XJD  Var_61   H15  C19  C20  C21   -53.31  30.0  3
 XJD  Var_62   H16  C19  C20  C21  -168.74  30.0  3
 XJD  Var_63   H23  C23  C22  C21   -57.19  30.0  3
 XJD  Var_64   H24  C23  C22  C21    58.40  30.0  3
 XJD  Var_65   H17  C20  C21  C22    57.47  30.0  2
 XJD  Var_66   H18  C20  C21  C22   -57.17  30.0  2
 XJD  Var_67   H38  C24  C23  C22   -58.27  30.0  3
 XJD  Var_68   H39  C24  C23  C22    57.22  30.0  3
 XJD  Var_69   H19  C21  C22  C23    56.59  30.0  1
 XJD  Var_70   H20  C21  C22  C23   -59.08  30.0  1
 XJD  Var_71   H25  C25  C24  C23  -179.69  30.0  3
 XJD  Var_72   H26  C25  C24  C23   -59.52  30.0  3
 XJD  Var_73   H27  C25  C24  C23    60.04  30.0  3
 XJD  Var_74   H23  C23  C24  C25    57.28  30.0  1
 XJD  Var_75   H24  C23  C24  C25   -58.28  30.0  1
 XJD  Var_76   H1   C11  C12  N     -57.92  30.0  3
 XJD  Var_77   H2   C11  C12  N      59.26  30.0  3
 XJD  Var_78   H46  C6   C7   O     125.20  30.0  3
 XJD  Var_79   H47  C6   C7   O    -121.07  30.0  3
 XJD  Var_80   H40  C3   C2   C1     58.22  30.0  1
 XJD  Var_81   H41  C3   C2   C1    -57.24  30.0  1
 XJD  Var_82   H42  C4   C3   C2     49.21  30.0  1
 XJD  Var_83   H43  C4   C3   C2    -66.36  30.0  1
 XJD  Var_84   H21  C22  C23  C24    58.06  30.0  2
 XJD  Var_85   H22  C22  C23  C24   -57.27  30.0  2
 XJD  Var_86   H44  C5   C4   C3     62.90  30.0  2
 XJD  Var_87   H45  C5   C4   C3    -53.23  30.0  2
 XJD  Var_88   H31  C1   C2   C3    179.62  30.0  3
 XJD  Var_89   H32  C1   C2   C3    -60.14  30.0  3
 XJD  Var_90   H33  C1   C2   C3     59.58  30.0  3
 XJD  Var_91   H46  C6   C5   C4     57.38  30.0  1
 XJD  Var_92   H47  C6   C5   C4    -58.84  30.0  1
 XJD  Var_93   H36  C2   C3   C4    -57.21  30.0  3
 XJD  Var_94   H37  C2   C3   C4     58.44  30.0  3
 XJD  Var_95   H40  C3   C4   C5    -66.30  30.0  3
 XJD  Var_96   H41  C3   C4   C5     49.45  30.0  3
 XJD  Var_97   H42  C4   C5   C6    -52.87  30.0  3
 XJD  Var_98   H43  C4   C5   C6     62.80  30.0  3
 XJD  Var_99   H48  C8   O1   C7     67.68  30.0  2
 XJD  Var_100  H49  C8   O1   C7    -51.99  30.0  2
 XJD  Var_101  H44  C5   C6   C7    -58.50  30.0  3
 XJD  Var_102  H45  C5   C6   C7     58.09  30.0  3
 XJD  Var_103  H46  C6   C7   O1    -54.84  30.0  3
 XJD  Var_104  H47  C6   C7   O1     58.88  30.0  3
 XJD  Var_105  H3   C12  C11  O5     55.01  30.0  1
 XJD  Var_106  H4   C12  C11  O5    -61.17  30.0  1
 XJD  Var_107  H5   C14  C13  O6     79.87  30.0  3
 XJD  Var_108  H6   C14  C13  O6   -166.29  30.0  3
 XJD  Var_109  H5   C14  C13  O7    -97.97  30.0  3
 XJD  Var_110  H6   C14  C13  O7     15.86  30.0  3
 XJD  Var_111  H1   C11  O5   P      58.82  30.0  1
 XJD  Var_112  H2   C11  O5   P     -60.62  30.0  1
 XJD  Var_113  H34  C10  O2   P    -118.04  30.0  3
 XJD  Var_114  H35  C10  O2   P       0.65  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
 XJD  chir_01  C9  C10  C8  O6  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
 XJD  plan-1  C13  0.020
 XJD  plan-1  C14  0.020
 XJD  plan-1  O6   0.020
 XJD  plan-1  O7   0.020
 XJD  plan-2  O    0.020
 XJD  plan-2  C6   0.020
 XJD  plan-2  C7   0.020
 XJD  plan-2  O1   0.020

