# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 00:44:56 2022
#   Inital geometry file: a 193 line input string
#   Ligand name: 5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@]5(C)CCC[C@](C)([C@H]5C[C@H]4O)C(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78
#
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
 8K1  8K1  "5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine"  ligand  88  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8K1
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
 8K1  C11  C  CT    0  -0.251  26.2082  87.8110  22.9616
 8K1  C12  C  CH3   0  -0.666  25.5550  86.4226  23.1428
 8K1  C13  C  CH2   0  -0.401  27.6314  87.7256  23.5296
 8K1  C14  C  CH2   0  -0.447  28.4657  88.9658  23.2643
 8K1  C15  C  CH2   0  -0.418  28.5503  89.2432  21.7696
 8K1  C16  C  CT    0  -0.056  27.1748  89.3955  21.0912
 8K1  C18  C  CH1   0  -0.169  26.3079  88.1588  21.4488
 8K1  C19  C  CH2   0  -0.482  24.9986  88.1626  20.6619
 8K1  C20  C  CH1   0   0.088  25.3018  87.9497  19.1835
 8K1  C21  C  CT    0  -0.130  26.1689  89.0735  18.6303
 8K1  C22  C  CH2   0  -0.413  25.4341  90.3834  18.3044
 8K1  C23  C  CH1   0  -0.173  27.4075  89.3273  19.5476
 8K1  C25  C  CH2   0  -0.421  27.4720  91.7409  18.6155
 8K1  C28  C  CH3   0  -0.690  27.7130  90.2908  15.4152
 8K1  O8   O  OH1   0  -0.727  25.7282  89.3727  27.3603
 8K1  P    P  P     0   1.484  24.8316  89.7739  26.1096
 8K1  O7   O  O     0  -0.662  24.6584  91.2010  25.8115
 8K1  O2   O  O2    0  -0.581  23.4390  89.0288  26.2532
 8K1  C9   C  CH2   0  -0.192  23.2943  87.6568  26.6381
 8K1  C8   C  CH1   0   0.004  21.8865  87.2254  26.3209
 8K1  C7   C  CH1   0  -0.016  21.5877  85.7907  26.7699
 8K1  O1   O  OH1   0  -0.657  21.1483  85.6770  28.0895
 8K1  C6   C  CH1   0  -0.067  20.4727  85.3938  25.7987
 8K1  O    O  OH1   0  -0.658  19.2380  85.9274  26.1905
 8K1  O9   O  O2    0  -0.485  21.6854  87.2196  24.9168
 8K1  C5   C  CH1   0   0.182  20.8788  86.1357  24.5243
 8K1  N4   N  NR5   0  -0.539  21.6022  85.3242  23.5693
 8K1  C2   C  CR56  0   0.497  21.7330  85.6550  22.2504
 8K1  N2   N  N     0  -0.448  21.1621  86.6688  21.6026
 8K1  C1   C  CR16  0   0.059  21.5435  86.7178  20.3424
 8K1  N1   N  N     0  -0.529  22.3907  85.9079  19.7053
 8K1  C4   C  CR15  0   0.108  22.4051  84.2289  23.7635
 8K1  N3   N  N     0  -0.440  23.0105  83.8338  22.6842
 8K1  C3   C  CR56  0   0.009  22.6056  84.7205  21.7207
 8K1  C    C  CR6   0   0.487  22.9486  84.8837  20.3654
 8K1  N    N  NH2   0  -0.815  23.8007  84.0830  19.7295
 8K1  C10  C  C     0   0.645  25.2984  88.7383  23.7435
 8K1  O6   O  O     0  -0.398  24.2716  89.2191  23.3593
 8K1  O4   O  OH1   0  -0.702  24.1399  87.8474  18.3955
 8K1  C29  C  CH2   0  -0.387  26.7083  88.7668  17.2242
 8K1  C27  C  CT    0   0.254  27.4146  90.0731  16.8788
 8K1  O5   O  O2    0  -0.501  28.6383  90.0802  17.6219
 8K1  C26  C  CH1   0  -0.305  26.5250  91.1698  17.5681
 8K1  C24  C  CH1   0  -0.025  28.2552  90.4699  18.9339
 8K1  C17  C  CH3   0  -0.691  26.5589  90.7111  21.5784
 8K1  H1   H  HCH3  0   0.253  25.6313  86.0908  24.1796
 8K1  H2   H  HCH3  0   0.254  24.5029  86.4111  22.8665
 8K1  H3   H  HCH3  0   0.249  26.0761  85.6938  22.5203
 8K1  H4   H  HCH2  0   0.243  27.6123  87.4780  24.5914
 8K1  H5   H  HCH2  0   0.231  28.1116  86.8751  23.0340
 8K1  H6   H  HCH2  0   0.238  29.4733  88.8124  23.6583
 8K1  H7   H  HCH2  0   0.221  28.0677  89.8293  23.8047
 8K1  H8   H  HCH2  0   0.219  29.0884  88.4113  21.3005
 8K1  H9   H  HCH2  0   0.233  29.1565  90.1368  21.6002
 8K1  H10  H  HCH1  0   0.225  26.8781  87.2994  21.0649
 8K1  H11  H  HCH2  0   0.230  24.4372  89.0891  20.7926
 8K1  H12  H  HCH2  0   0.236  24.3484  87.3585  21.0095
 8K1  H13  H  HCH1  0   0.178  25.8932  87.0195  19.1088
 8K1  H14  H  HCH2  0   0.234  25.0533  90.9261  19.1697
 8K1  H15  H  HCH2  0   0.237  24.5846  90.1778  17.6516
 8K1  H16  H  HCH1  0   0.228  28.0320  88.4303  19.4313
 8K1  H17  H  HCH2  0   0.238  28.1545  92.4875  18.2022
 8K1  H18  H  HCH2  0   0.236  26.9434  92.1984  19.4477
 8K1  H19  H  HCH3  0   0.228  28.1975  91.2541  15.2463
 8K1  H20  H  HCH3  0   0.228  28.3635  89.5075  15.0209
 8K1  H21  H  HCH3  0   0.226  26.7884  90.2747  14.8372
 8K1  H22  H  HOH1  0   0.506  25.5731  89.9082  28.1516
 8K1  H23  H  HCH2  0   0.251  24.0094  87.0196  26.1097
 8K1  H24  H  HCH2  0   0.258  23.4701  87.5568  27.7121
 8K1  H25  H  HCH1  0   0.247  21.1772  87.9096  26.8045
 8K1  H26  H  HCH1  0   0.246  22.4664  85.1582  26.5829
 8K1  H27  H  HOH1  0   0.468  21.9076  85.6119  28.6764
 8K1  H28  H  HCH1  0   0.266  20.4122  84.3086  25.6537
 8K1  H29  H  HOH1  0   0.458  19.0495  85.6334  27.0887
 8K1  H30  H  HCH1  0   0.278  19.9944  86.5033  23.9993
 8K1  H31  H  HCR6  0   0.261  21.1318  87.5222  19.7431
 8K1  H32  H  HCR5  0   0.302  22.4977  83.7454  24.7243
 8K1  H33  H  HNH2  0   0.409  24.0526  84.2644  18.7725
 8K1  H34  H  HNH2  0   0.414  24.2681  83.3352  20.2119
 8K1  H35  H  HOH1  0   0.459  23.6090  87.0989  18.7143
 8K1  H36  H  HCH2  0   0.226  25.8794  88.5693  16.5390
 8K1  H37  H  HCH2  0   0.227  27.3863  87.9100  17.1832
 8K1  H38  H  HCH1  0   0.232  26.1337  91.9124  16.8715
 8K1  H39  H  HCH1  0   0.235  29.1655  90.6464  19.5098
 8K1  H40  H  HCH3  0   0.235  26.4370  90.7321  22.6603
 8K1  H41  H  HCH3  0   0.236  27.2167  91.5476  21.3456
 8K1  H42  H  HCH3  0   0.239  25.5856  90.9250  21.1418
 8K1  O3   O  O2    0  -0.594  25.7014  88.9008  25.0350

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
 8K1  C28  C27  single    1.509  0.020  1.509
 8K1  C27  C29  single    1.525  0.020  1.525
 8K1  C27  C26  single    1.571  0.020  1.571
 8K1  C27  O5   single    1.432  0.020  1.432
 8K1  C29  C21  single    1.537  0.020  1.537
 8K1  C26  C22  single    1.533  0.020  1.533
 8K1  C26  C25  single    1.523  0.020  1.523
 8K1  O5   C24  single    1.421  0.020  1.421
 8K1  C22  C21  single    1.537  0.020  1.537
 8K1  O4   C20  single    1.408  0.020  1.408
 8K1  C25  C24  single    1.527  0.020  1.527
 8K1  C21  C20  single    1.523  0.020  1.523
 8K1  C21  C23  single    1.562  0.020  1.562
 8K1  C24  C23  single    1.549  0.020  1.549
 8K1  N    C    single    1.331  0.020  1.331
 8K1  C20  C19  single    1.524  0.020  1.524
 8K1  N1   C    aromatic  1.340  0.020  1.340
 8K1  N1   C1   aromatic  1.334  0.020  1.334
 8K1  C23  C16  single    1.562  0.020  1.562
 8K1  C    C3   aromatic  1.408  0.020  1.408
 8K1  C1   N2   aromatic  1.318  0.020  1.318
 8K1  C19  C18  single    1.528  0.020  1.528
 8K1  C16  C18  single    1.552  0.020  1.552
 8K1  C16  C17  single    1.532  0.020  1.532
 8K1  C16  C15  single    1.541  0.020  1.541
 8K1  C3   C2   aromatic  1.384  0.020  1.384
 8K1  C3   N3   aromatic  1.371  0.020  1.371
 8K1  N2   C2   aromatic  1.332  0.020  1.332
 8K1  C18  C11  single    1.555  0.020  1.555
 8K1  C15  C14  single    1.523  0.020  1.523
 8K1  C2   N4   aromatic  1.366  0.020  1.366
 8K1  N3   C4   aromatic  1.299  0.020  1.299
 8K1  C11  C12  single    1.545  0.020  1.545
 8K1  C11  C13  single    1.535  0.020  1.535
 8K1  C11  C10  single    1.516  0.020  1.516
 8K1  O6   C10  double    1.197  0.020  1.197
 8K1  C14  C13  single    1.518  0.020  1.518
 8K1  N4   C4   aromatic  1.372  0.020  1.372
 8K1  N4   C5   single    1.447  0.020  1.447
 8K1  C10  O3   single    1.363  0.020  1.363
 8K1  C5   O9   single    1.407  0.020  1.407
 8K1  C5   C6   single    1.530  0.020  1.530
 8K1  O9   C8   single    1.419  0.020  1.419
 8K1  O3   P    single    1.635  0.020  1.635
 8K1  C6   O    single    1.401  0.020  1.401
 8K1  C6   C7   single    1.531  0.020  1.531
 8K1  O7   P    double    1.468  0.020  1.468
 8K1  O2   P    single    1.586  0.020  1.586
 8K1  O2   C9   single    1.432  0.020  1.432
 8K1  P    O8   single    1.590  0.020  1.590
 8K1  C8   C9   single    1.506  0.020  1.506
 8K1  C8   C7   single    1.533  0.020  1.533
 8K1  C7   O1   single    1.395  0.020  1.395
 8K1  C12  H1   single    0.970  0.020  1.090
 8K1  C12  H2   single    0.970  0.020  1.090
 8K1  C12  H3   single    0.970  0.020  1.090
 8K1  C13  H4   single    0.970  0.020  1.090
 8K1  C13  H5   single    0.970  0.020  1.090
 8K1  C14  H6   single    0.970  0.020  1.090
 8K1  C14  H7   single    0.970  0.020  1.090
 8K1  C15  H8   single    0.970  0.020  1.090
 8K1  C15  H9   single    0.970  0.020  1.090
 8K1  C18  H10  single    0.970  0.020  1.090
 8K1  C19  H11  single    0.970  0.020  1.090
 8K1  C19  H12  single    0.970  0.020  1.090
 8K1  C20  H13  single    0.970  0.020  1.090
 8K1  C22  H14  single    0.970  0.020  1.090
 8K1  C22  H15  single    0.970  0.020  1.090
 8K1  C23  H16  single    0.970  0.020  1.090
 8K1  C25  H17  single    0.970  0.020  1.090
 8K1  C25  H18  single    0.970  0.020  1.090
 8K1  C28  H19  single    0.970  0.020  1.090
 8K1  C28  H20  single    0.970  0.020  1.090
 8K1  C28  H21  single    0.970  0.020  1.090
 8K1  O8   H22  single    0.850  0.020  0.980
 8K1  C9   H23  single    0.970  0.020  1.090
 8K1  C9   H24  single    0.970  0.020  1.090
 8K1  C8   H25  single    0.970  0.020  1.090
 8K1  C7   H26  single    0.970  0.020  1.090
 8K1  O1   H27  single    0.850  0.020  0.980
 8K1  C6   H28  single    0.970  0.020  1.090
 8K1  O    H29  single    0.850  0.020  0.980
 8K1  C5   H30  single    0.970  0.020  1.090
 8K1  C1   H31  single    0.930  0.020  1.080
 8K1  C4   H32  single    0.930  0.020  1.080
 8K1  N    H33  single    0.860  0.020  1.020
 8K1  N    H34  single    0.860  0.020  1.020
 8K1  O4   H35  single    0.850  0.020  0.980
 8K1  C29  H36  single    0.970  0.020  1.090
 8K1  C29  H37  single    0.970  0.020  1.090
 8K1  C26  H38  single    0.970  0.020  1.090
 8K1  C24  H39  single    0.970  0.020  1.090
 8K1  C17  H40  single    0.970  0.020  1.090
 8K1  C17  H41  single    0.970  0.020  1.090
 8K1  C17  H42  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
 8K1  C10  C11  C18  113.78  3.000
 8K1  C10  C11  C13  113.55  3.000
 8K1  C18  C11  C13  108.24  3.000
 8K1  C10  C11  C12  103.61  3.000
 8K1  C13  C11  C12  107.38  3.000
 8K1  C18  C11  C12  110.01  3.000
 8K1  H3   C12  H2   108.06  3.000
 8K1  H3   C12  H1   107.79  3.000
 8K1  H2   C12  H1   107.80  3.000
 8K1  H3   C12  C11  109.35  3.000
 8K1  H2   C12  C11  112.87  3.000
 8K1  H1   C12  C11  110.80  3.000
 8K1  H5   C13  H4   105.78  3.000
 8K1  H5   C13  C14  108.33  3.000
 8K1  H4   C13  C14  111.43  3.000
 8K1  H5   C13  C11  106.40  3.000
 8K1  H4   C13  C11  110.90  3.000
 8K1  C14  C13  C11  113.55  3.000
 8K1  H7   C14  H6   105.56  3.000
 8K1  H7   C14  C15  111.19  3.000
 8K1  H6   C14  C15  109.16  3.000
 8K1  H7   C14  C13  111.02  3.000
 8K1  H6   C14  C13  109.21  3.000
 8K1  C15  C14  C13  110.54  3.000
 8K1  H9   C15  H8   106.37  3.000
 8K1  H9   C15  C16  110.23  3.000
 8K1  H8   C15  C16  108.95  3.000
 8K1  H9   C15  C14  109.39  3.000
 8K1  H8   C15  C14  108.01  3.000
 8K1  C16  C15  C14  113.61  3.000
 8K1  C17  C16  C23  114.30  3.000
 8K1  C17  C16  C18  112.73  3.000
 8K1  C23  C16  C18  106.02  3.000
 8K1  C17  C16  C15  107.68  3.000
 8K1  C18  C16  C15  108.56  3.000
 8K1  C23  C16  C15  107.31  3.000
 8K1  H10  C18  C19  105.45  3.000
 8K1  H10  C18  C16  104.63  3.000
 8K1  C19  C18  C16  110.98  3.000
 8K1  H10  C18  C11  101.41  3.000
 8K1  C16  C18  C11  115.98  3.000
 8K1  C19  C18  C11  116.52  3.000
 8K1  H12  C19  H11  106.32  3.000
 8K1  H12  C19  C20  108.95  3.000
 8K1  H11  C19  C20  109.70  3.000
 8K1  H12  C19  C18  110.18  3.000
 8K1  H11  C19  C18  112.42  3.000
 8K1  C20  C19  C18  109.20  3.000
 8K1  H13  C20  O4   110.05  3.000
 8K1  H13  C20  C21  106.97  3.000
 8K1  O4   C20  C21  108.67  3.000
 8K1  H13  C20  C19  106.84  3.000
 8K1  C21  C20  C19  111.25  3.000
 8K1  O4   C20  C19  112.89  3.000
 8K1  C29  C21  C23  106.95  3.000
 8K1  C23  C21  C22  111.42  3.000
 8K1  C29  C21  C22   98.27  3.000
 8K1  C23  C21  C20  110.97  3.000
 8K1  C22  C21  C20  115.70  3.000
 8K1  C29  C21  C20  112.63  3.000
 8K1  H15  C22  H14  107.26  3.000
 8K1  H15  C22  C26  111.31  3.000
 8K1  H14  C22  C26  111.99  3.000
 8K1  H15  C22  C21  109.79  3.000
 8K1  H14  C22  C21  115.02  3.000
 8K1  C26  C22  C21  101.47  3.000
 8K1  H16  C23  C24  104.42  3.000
 8K1  H16  C23  C21  104.82  3.000
 8K1  C24  C23  C21  108.72  3.000
 8K1  H16  C23  C16  102.99  3.000
 8K1  C24  C23  C16  116.14  3.000
 8K1  C21  C23  C16  117.98  3.000
 8K1  H18  C25  H17  107.80  3.000
 8K1  H18  C25  C24  116.12  3.000
 8K1  H17  C25  C24  109.10  3.000
 8K1  H18  C25  C26  112.46  3.000
 8K1  H17  C25  C26  112.61  3.000
 8K1  C24  C25  C26   98.64  3.000
 8K1  H21  C28  H20  107.65  3.000
 8K1  H21  C28  H19  107.90  3.000
 8K1  H20  C28  H19  108.23  3.000
 8K1  H21  C28  C27  110.14  3.000
 8K1  H20  C28  C27  111.37  3.000
 8K1  H19  C28  C27  111.42  3.000
 8K1  H22  O8   P    114.39  3.000
 8K1  O3   P    O2   106.01  3.000
 8K1  O2   P    O7   111.81  3.000
 8K1  O3   P    O7   116.64  3.000
 8K1  O2   P    O8   107.78  3.000
 8K1  O7   P    O8   118.12  3.000
 8K1  O3   P    O8    94.71  3.000
 8K1  C9   O2   P    124.27  3.000
 8K1  H24  C9   H23  108.43  3.000
 8K1  H24  C9   C8   109.33  3.000
 8K1  H23  C9   C8   110.03  3.000
 8K1  H24  C9   O2   109.60  3.000
 8K1  H23  C9   O2   111.23  3.000
 8K1  C8   C9   O2   108.19  3.000
 8K1  H25  C8   O9   110.30  3.000
 8K1  H25  C8   C7   109.17  3.000
 8K1  O9   C8   C7   104.98  3.000
 8K1  H25  C8   C9   109.43  3.000
 8K1  C7   C8   C9   112.87  3.000
 8K1  O9   C8   C9   110.01  3.000
 8K1  H26  C7   C6   108.98  3.000
 8K1  H26  C7   O1   111.47  3.000
 8K1  C6   C7   O1   110.45  3.000
 8K1  H26  C7   C8   109.46  3.000
 8K1  O1   C7   C8   114.50  3.000
 8K1  C6   C7   C8   101.46  3.000
 8K1  H27  O1   C7   109.51  3.000
 8K1  H28  C6   C5   112.61  3.000
 8K1  H28  C6   O    111.42  3.000
 8K1  C5   C6   O    106.39  3.000
 8K1  H28  C6   C7   112.37  3.000
 8K1  O    C6   C7   111.46  3.000
 8K1  C5   C6   C7   102.09  3.000
 8K1  H29  O    C6   108.48  3.000
 8K1  C5   O9   C8   111.14  3.000
 8K1  H30  C5   N4   106.04  3.000
 8K1  H30  C5   O9   109.82  3.000
 8K1  N4   C5   O9   109.24  3.000
 8K1  H30  C5   C6   110.41  3.000
 8K1  O9   C5   C6   107.06  3.000
 8K1  N4   C5   C6   114.24  3.000
 8K1  C4   N4   C2   105.90  3.000
 8K1  C4   N4   C5   130.31  3.000
 8K1  C2   N4   C5   123.32  3.000
 8K1  C3   C2   N2   126.74  3.000
 8K1  N2   C2   N4   127.80  3.000
 8K1  C3   C2   N4   105.45  3.000
 8K1  C1   N2   C2   111.68  3.000
 8K1  H31  C1   N1   115.31  3.000
 8K1  H31  C1   N2   116.51  3.000
 8K1  N1   C1   N2   128.17  3.000
 8K1  C    N1   C1   119.55  3.000
 8K1  H32  C4   N3   124.28  3.000
 8K1  H32  C4   N4   122.26  3.000
 8K1  N3   C4   N4   113.45  3.000
 8K1  C3   N3   C4   104.46  3.000
 8K1  C    C3   N3   132.84  3.000
 8K1  N3   C3   C2   110.73  3.000
 8K1  C    C3   C2   116.36  3.000
 8K1  N    C    C3   123.11  3.000
 8K1  C3   C    N1   117.48  3.000
 8K1  N    C    N1   119.40  3.000
 8K1  H34  N    H33  118.30  3.000
 8K1  H34  N    C    121.06  3.000
 8K1  H33  N    C    120.42  3.000
 8K1  O6   C10  O3   120.66  3.000
 8K1  O3   C10  C11  112.59  3.000
 8K1  O6   C10  C11  126.50  3.000
 8K1  H35  O4   C20  108.87  3.000
 8K1  H37  C29  H36  107.77  3.000
 8K1  H37  C29  C27  112.06  3.000
 8K1  H36  C29  C27  111.34  3.000
 8K1  H37  C29  C21  114.10  3.000
 8K1  H36  C29  C21  110.08  3.000
 8K1  C27  C29  C21  101.47  3.000
 8K1  C26  C27  O5   104.64  3.000
 8K1  O5   C27  C29  106.42  3.000
 8K1  C26  C27  C29  103.67  3.000
 8K1  O5   C27  C28  109.49  3.000
 8K1  C26  C27  C28  115.88  3.000
 8K1  C29  C27  C28  115.77  3.000
 8K1  C24  O5   C27  104.49  3.000
 8K1  H38  C26  C27  113.46  3.000
 8K1  H38  C26  C25  114.01  3.000
 8K1  C27  C26  C25  102.20  3.000
 8K1  H38  C26  C22  113.62  3.000
 8K1  C25  C26  C22  107.72  3.000
 8K1  C27  C26  C22  104.80  3.000
 8K1  H39  C24  O5   107.85  3.000
 8K1  H39  C24  C25  113.79  3.000
 8K1  O5   C24  C25  100.03  3.000
 8K1  H39  C24  C23  111.50  3.000
 8K1  C25  C24  C23  114.57  3.000
 8K1  O5   C24  C23  108.11  3.000
 8K1  H42  C17  H41  107.66  3.000
 8K1  H42  C17  H40  107.14  3.000
 8K1  H41  C17  H40  105.37  3.000
 8K1  H42  C17  C16  113.63  3.000
 8K1  H41  C17  C16  110.41  3.000
 8K1  H40  C17  C16  112.18  3.000
 8K1  C10  O3   P    121.95  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
 8K1  CONST_01  C    C3   C2   N4    180.00   0.0  0
 8K1  CONST_02  N3   C3   C2   N4      0.00   0.0  0
 8K1  CONST_03  C1   N2   C2   N4    180.00   0.0  0
 8K1  CONST_04  C3   N3   C4   N4      0.00   0.0  0
 8K1  CONST_05  N1   C    C3   C2      0.00   0.0  0
 8K1  CONST_06  C4   N3   C3   C2      0.00   0.0  0
 8K1  CONST_07  N1   C1   N2   C2      0.00   0.0  0
 8K1  CONST_08  N3   C4   N4   C2      0.00   0.0  0
 8K1  CONST_09  C    N1   C1   N2      0.00   0.0  0
 8K1  CONST_10  C    C3   C2   N2      0.00   0.0  0
 8K1  CONST_11  N3   C3   C2   N2    180.00   0.0  0
 8K1  CONST_12  C4   N4   C2   N2    180.00   0.0  0
 8K1  CONST_13  C3   C    N1   C1      0.00   0.0  0
 8K1  CONST_14  C3   C2   N2   C1      0.00   0.0  0
 8K1  CONST_15  N3   C3   C    N1    180.00   0.0  0
 8K1  CONST_16  C    C3   N3   C4    180.00   0.0  0
 8K1  CONST_17  C3   C2   N4   C4      0.00   0.0  0
 8K1  CONST_18  C3   C2   N4   C5    180.00   0.0  0
 8K1  CONST_19  N2   C2   N4   C5      0.00   0.0  0
 8K1  CONST_20  N3   C4   N4   C5    180.00   0.0  0
 8K1  CONST_21  N    C    C3   C2    180.00   0.0  0
 8K1  CONST_22  N    C    N1   C1    180.00   0.0  0
 8K1  CONST_23  N    C    C3   N3      0.00   0.0  0
 8K1  CONST_24  H32  C4   N4   C5      0.00   0.0  0
 8K1  CONST_25  H31  C1   N2   C2    180.00   0.0  0
 8K1  CONST_26  H32  C4   N4   C2    180.00   0.0  0
 8K1  CONST_27  H32  C4   N3   C3    180.00   0.0  0
 8K1  CONST_28  H31  C1   N1   C     180.00   0.0  0
 8K1  CONST_29  H33  N    C    N1      0.00   0.0  0
 8K1  CONST_30  H34  N    C    N1    180.00   0.0  0
 8K1  CONST_31  H33  N    C    C3    180.00   0.0  0
 8K1  CONST_32  H34  N    C    C3      0.00   0.0  0
 8K1  Var_01    C15  C14  C13  C11   -57.43  30.0  1
 8K1  Var_02    C16  C15  C14  C13    56.52  30.0  1
 8K1  Var_03    H6   C14  C13  C11  -177.55  30.0  1
 8K1  Var_04    H7   C14  C13  C11    66.46  30.0  1
 8K1  Var_05    H8   C15  C14  C13   -64.46  30.0  1
 8K1  Var_06    H9   C15  C14  C13  -179.84  30.0  1
 8K1  Var_07    H4   C13  C14  C15   176.48  30.0  1
 8K1  Var_08    H5   C13  C14  C15    60.52  30.0  1
 8K1  Var_09    H6   C14  C15  C16   176.67  30.0  1
 8K1  Var_10    H7   C14  C15  C16   -67.27  30.0  1
 8K1  Var_11    P    O3   C10  C11  -175.87  30.0  3
 8K1  Var_12    C8   C9   O2   P    -165.61  30.0  3
 8K1  Var_13    C10  O3   P    O8    172.58  30.0  1
 8K1  Var_14    C9   O2   P    O8    -43.80  30.0  1
 8K1  Var_15    O6   C10  O3   P      -1.20  30.0  2
 8K1  Var_16    C10  O3   P    O7    -62.64  30.0  1
 8K1  Var_17    C9   O2   P    O7   -175.21  30.0  1
 8K1  Var_18    C10  O3   P    O2     62.56  30.0  1
 8K1  Var_19    O3   P    O2   C9     56.67  30.0  3
 8K1  Var_20    H23  C9   O2   P     -44.64  30.0  3
 8K1  Var_21    H24  C9   O2   P      75.25  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
 8K1  chir_01  C11  C18  C13  C10  negativ
 8K1  chir_02  C16  C15  C18  C23  positiv
 8K1  chir_03  C18  C19  C16  C11  negativ
 8K1  chir_04  C20  O4   C21  C19  negativ
 8K1  chir_05  C21  C22  C20  C23  positiv
 8K1  chir_06  C23  C16  C24  C21  positiv
 8K1  chir_08  C8   O9   C9   C7   positiv
 8K1  chir_09  C7   O1   C8   C6   positiv
 8K1  chir_10  C6   O    C7   C5   positiv
 8K1  chir_11  C5   O9   N4   C6   negativ
 8K1  chir_12  C27  C29  C26  O5   negativ
 8K1  chir_13  C26  C27  C22  C25  negativ
 8K1  chir_14  C24  O5   C23  C25  positiv
 8K1  chir_15  P    O7   O2   O8   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
 8K1  plan-1  C5   0.020
 8K1  plan-1  N4   0.020
 8K1  plan-1  C2   0.020
 8K1  plan-1  N2   0.020
 8K1  plan-1  C1   0.020
 8K1  plan-1  N1   0.020
 8K1  plan-1  C4   0.020
 8K1  plan-1  N3   0.020
 8K1  plan-1  C3   0.020
 8K1  plan-1  C    0.020
 8K1  plan-1  N    0.020
 8K1  plan-1  H31  0.020
 8K1  plan-1  H32  0.020
 8K1  plan-2  C    0.020
 8K1  plan-2  N    0.020
 8K1  plan-2  H33  0.020
 8K1  plan-2  H34  0.020
 8K1  plan-3  C11  0.020
 8K1  plan-3  C10  0.020
 8K1  plan-3  O6   0.020
 8K1  plan-3  O3   0.020

