# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 02:34:01 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: 5'-O-[(R)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C[C@H]3O)C(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67
#
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
 8JJ  8JJ  "5'-O-[(R)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosine"  ligand  90  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_8JJ
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
 8JJ  C5   C  CH2   0  -0.462  19.3839  77.7867  17.0022
 8JJ  N4   N  NH2   0  -0.815  13.9429  79.4830  19.1283
 8JJ  C3   C  C     0  -0.428  19.9122  80.0319  16.3454
 8JJ  N2   N  N     0  -0.526  14.5462  80.9691  17.4718
 8JJ  C6   C  CH1   0   0.086  17.9150  79.6556  17.9210
 8JJ  C1   C  CR5   0   0.275  20.3981  77.7576  15.8328
 8JJ  O7   O  O     0  -0.662  20.2102  86.3178  20.3481
 8JJ  C8   C  CH1   0  -0.170  18.7091  80.9143  19.9201
 8JJ  C9   C  CT    0  -0.248  18.4092  81.9904  20.9998
 8JJ  C10  C  CH3   0  -0.669  16.9101  81.9594  21.3676
 8JJ  C12  C  CH2   0  -0.191  16.6217  86.1585  21.8356
 8JJ  C17  C  CR15  0   0.108  13.2735  83.2626  20.9949
 8JJ  C16  C  CH1   0   0.178  13.8494  85.4353  19.7661
 8JJ  C15  C  CH1   0  -0.062  13.0688  86.2598  20.7873
 8JJ  C14  C  CH1   0  -0.044  14.1181  86.4636  21.8913
 8JJ  C13  C  CH1   0   0.021  15.3991  86.5956  21.0696
 8JJ  C11  C  C     0   0.647  18.6412  83.4129  20.5233
 8JJ  C22  C  CH2   0  -0.400  19.1977  81.6286  22.2666
 8JJ  C23  C  CH2   0  -0.447  20.6833  81.4340  22.0234
 8JJ  C24  C  CH2   0  -0.414  20.9215  80.3670  20.9628
 8JJ  C25  C  CT    0  -0.056  20.2081  80.6500  19.6251
 8JJ  C26  C  CH3   0  -0.697  20.9116  81.8420  18.9639
 8JJ  C7   C  CH2   0  -0.489  17.9077  81.0069  18.6251
 8JJ  O1   O  OH1   0  -0.699  17.1022  79.6507  16.7691
 8JJ  C27  C  CR16  0  -0.169  20.2644  79.3383  18.7754
 8JJ  C28  C  C     0  -0.474  21.6864  78.8712  18.3931
 8JJ  C29  C  C     0  -0.438  22.1614  79.2383  16.9850
 8JJ  C2   C  C     0  -0.244  21.0720  79.1382  15.9212
 8JJ  C4   C  C     0  -0.080  19.3348  79.2463  17.5342
 8JJ  O    O  OH1   0  -0.687  19.7211  77.7591  14.5771
 8JJ  C    C  CH3   0  -0.694  21.3465  76.5663  15.8758
 8JJ  O2   O  O2    0  -0.594  19.0736  84.2350  21.5194
 8JJ  P    P  P     0   1.485  19.2262  85.8518  21.3328
 8JJ  O8   O  OH1   0  -0.728  19.5116  86.1421  22.8701
 8JJ  O3   O  O2    0  -0.582  17.7676  86.3855  21.0085
 8JJ  O4   O  O2    0  -0.484  15.2049  85.7681  19.9340
 8JJ  O5   O  OH1   0  -0.658  12.7559  87.4764  20.1703
 8JJ  O6   O  OH1   0  -0.651  13.9099  87.6101  22.6622
 8JJ  N    N  NR5   0  -0.541  13.6685  84.0035  19.9096
 8JJ  C21  C  CR56  0   0.497  13.9928  83.0977  18.9389
 8JJ  C18  C  CR56  0   0.009  13.7601  81.8545  19.5014
 8JJ  N1   N  N     0  -0.440  13.3066  81.9807  20.7882
 8JJ  N3   N  N     0  -0.448  14.4487  83.3410  17.7115
 8JJ  C20  C  CR16  0   0.058  14.6949  82.2267  17.0516
 8JJ  C19  C  CR6   0   0.484  14.0731  80.7381  18.7042
 8JJ  H1   H  HCH2  0   0.241  18.4008  77.4751  16.6421
 8JJ  H2   H  HCH2  0   0.226  19.6533  77.0825  17.7944
 8JJ  H3   H  HNH2  0   0.409  14.1714  78.7134  18.5220
 8JJ  H4   H  HNH2  0   0.414  13.5865  79.2780  20.0454
 8JJ  H5   H  H     0   0.231  20.2392  81.0399  16.5930
 8JJ  H6   H  H     0   0.234  19.1733  80.1229  15.5495
 8JJ  H7   H  HCH1  0   0.177  17.5413  78.9081  18.6439
 8JJ  H8   H  HCH1  0   0.222  18.3583  79.9980  20.4197
 8JJ  H9   H  HCH3  0   0.254  16.7098  82.5774  22.2444
 8JJ  H10  H  HCH3  0   0.253  16.2701  82.3080  20.5606
 8JJ  H11  H  HCH3  0   0.250  16.6206  80.9355  21.6078
 8JJ  H12  H  HCH2  0   0.251  16.5354  85.1031  22.1087
 8JJ  H13  H  HCH2  0   0.260  16.6998  86.7481  22.7521
 8JJ  H15  H  HCH1  0   0.280  13.5387  85.6801  18.7484
 8JJ  H16  H  HCH1  0   0.263  12.1675  85.7476  21.1459
 8JJ  H17  H  HCH1  0   0.251  14.1699  85.5636  22.5178
 8JJ  H18  H  HCH1  0   0.251  15.5240  87.6396  20.7542
 8JJ  H19  H  HCH2  0   0.242  19.0150  82.3549  23.0594
 8JJ  H20  H  HCH2  0   0.230  18.7813  80.6822  22.6284
 8JJ  H21  H  HCH2  0   0.237  21.1641  81.1267  22.9552
 8JJ  H22  H  HCH2  0   0.220  21.1582  82.3786  21.7461
 8JJ  H23  H  HCH2  0   0.216  20.5674  79.4075  21.3587
 8JJ  H24  H  HCH2  0   0.231  21.9964  80.2546  20.8023
 8JJ  H25  H  HCH3  0   0.231  21.0569  82.6677  19.6611
 8JJ  H26  H  HCH3  0   0.242  21.9070  81.5547  18.6238
 8JJ  H27  H  HCH3  0   0.236  20.3737  82.2429  18.1090
 8JJ  H28  H  HCH2  0   0.233  18.3034  81.7713  17.9552
 8JJ  H29  H  HCH2  0   0.236  16.8759  81.2874  18.8411
 8JJ  H30  H  HOH1  0   0.456  16.2124  79.9556  17.0100
 8JJ  H31  H  HCR6  0   0.217  19.8776  78.5778  19.4679
 8JJ  H32  H  H     0   0.231  21.7175  77.7845  18.4961
 8JJ  H33  H  H     0   0.241  22.4190  79.2349  19.1150
 8JJ  H34  H  H     0   0.229  23.0180  78.6098  16.7258
 8JJ  H35  H  H     0   0.228  22.5337  80.2662  16.9698
 8JJ  H36  H  H     0   0.219  21.4968  79.4142  14.9511
 8JJ  H37  H  HOH1  0   0.433  19.1755  76.9668  14.5335
 8JJ  H38  H  HCH3  0   0.225  21.8892  76.5000  16.8173
 8JJ  H39  H  HCH3  0   0.226  20.7896  75.6325  15.7624
 8JJ  H40  H  HCH3  0   0.226  22.0781  76.6210  15.0676
 8JJ  H41  H  HOH1  0   0.506  19.9576  86.9841  23.0402
 8JJ  H42  H  HOH1  0   0.452  12.6447  88.1401  20.8624
 8JJ  H43  H  HOH1  0   0.469  13.3182  87.3956  23.3912
 8JJ  H44  H  HCR6  0   0.260  15.0776  82.3363  16.0430
 8JJ  O9   O  O     0  -0.399  18.3918  83.8495  19.4369
 8JJ  H14  H  HCR5  0   0.301  12.9522  83.7185  21.9191

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
 8JJ  O    C1   single    1.427  0.020  1.427
 8JJ  C1   C2   single    1.539  0.020  1.539
 8JJ  C1   C    single    1.523  0.020  1.523
 8JJ  C1   C5   single    1.548  0.020  1.548
 8JJ  O1   C6   single    1.410  0.020  1.410
 8JJ  C2   C3   single    1.524  0.020  1.524
 8JJ  C2   C29  single    1.526  0.020  1.526
 8JJ  C3   C4   single    1.537  0.020  1.537
 8JJ  C5   C4   single    1.554  0.020  1.554
 8JJ  C20  N2   aromatic  1.334  0.020  1.334
 8JJ  C20  N3   aromatic  1.318  0.020  1.318
 8JJ  N2   C19  aromatic  1.340  0.020  1.340
 8JJ  C6   C4   single    1.527  0.020  1.527
 8JJ  C6   C7   single    1.524  0.020  1.524
 8JJ  C4   C27  single    1.553  0.020  1.553
 8JJ  C29  C28  single    1.531  0.020  1.531
 8JJ  N3   C21  aromatic  1.332  0.020  1.332
 8JJ  C7   C8   single    1.526  0.020  1.526
 8JJ  C19  N4   single    1.331  0.020  1.331
 8JJ  C19  C18  aromatic  1.407  0.020  1.407
 8JJ  C28  C27  single    1.545  0.020  1.545
 8JJ  C27  C25  single    1.564  0.020  1.564
 8JJ  O9   C11  double    1.197  0.020  1.197
 8JJ  C26  C25  single    1.534  0.020  1.534
 8JJ  C21  C18  aromatic  1.384  0.020  1.384
 8JJ  C21  N    aromatic  1.367  0.020  1.367
 8JJ  C8   C25  single    1.550  0.020  1.550
 8JJ  C8   C9   single    1.554  0.020  1.554
 8JJ  C25  C24  single    1.542  0.020  1.542
 8JJ  C18  N1   aromatic  1.370  0.020  1.370
 8JJ  O7   P    double    1.468  0.020  1.468
 8JJ  O4   C16  single    1.406  0.020  1.406
 8JJ  O4   C13  single    1.418  0.020  1.418
 8JJ  C11  C9   single    1.518  0.020  1.518
 8JJ  C11  O2   single    1.362  0.020  1.362
 8JJ  C16  N    single    1.450  0.020  1.450
 8JJ  C16  C15  single    1.527  0.020  1.527
 8JJ  N    C17  aromatic  1.372  0.020  1.372
 8JJ  C10  C9   single    1.544  0.020  1.544
 8JJ  C9   C22  single    1.535  0.020  1.535
 8JJ  O3   P    single    1.587  0.020  1.587
 8JJ  O3   C12  single    1.431  0.020  1.431
 8JJ  N1   C17  aromatic  1.299  0.020  1.299
 8JJ  C24  C23  single    1.523  0.020  1.523
 8JJ  P    O2   single    1.635  0.020  1.635
 8JJ  P    O8   single    1.590  0.020  1.590
 8JJ  C13  C12  single    1.507  0.020  1.507
 8JJ  C13  C14  single    1.528  0.020  1.528
 8JJ  O5   C15  single    1.400  0.020  1.400
 8JJ  C15  C14  single    1.537  0.020  1.537
 8JJ  C22  C23  single    1.518  0.020  1.518
 8JJ  C14  O6   single    1.397  0.020  1.397
 8JJ  C5   H1   single    0.970  0.020  1.090
 8JJ  C5   H2   single    0.970  0.020  1.090
 8JJ  N4   H3   single    0.860  0.020  1.020
 8JJ  N4   H4   single    0.860  0.020  1.020
 8JJ  C3   H5   single    0.970  0.020  1.090
 8JJ  C3   H6   single    0.970  0.020  1.090
 8JJ  C6   H7   single    0.970  0.020  1.090
 8JJ  C8   H8   single    0.970  0.020  1.090
 8JJ  C10  H9   single    0.970  0.020  1.090
 8JJ  C10  H10  single    0.970  0.020  1.090
 8JJ  C10  H11  single    0.970  0.020  1.090
 8JJ  C12  H12  single    0.970  0.020  1.090
 8JJ  C12  H13  single    0.970  0.020  1.090
 8JJ  C17  H14  single    0.930  0.020  1.080
 8JJ  C16  H15  single    0.970  0.020  1.090
 8JJ  C15  H16  single    0.970  0.020  1.090
 8JJ  C14  H17  single    0.970  0.020  1.090
 8JJ  C13  H18  single    0.970  0.020  1.090
 8JJ  C22  H19  single    0.970  0.020  1.090
 8JJ  C22  H20  single    0.970  0.020  1.090
 8JJ  C23  H21  single    0.970  0.020  1.090
 8JJ  C23  H22  single    0.970  0.020  1.090
 8JJ  C24  H23  single    0.970  0.020  1.090
 8JJ  C24  H24  single    0.970  0.020  1.090
 8JJ  C26  H25  single    0.970  0.020  1.090
 8JJ  C26  H26  single    0.970  0.020  1.090
 8JJ  C26  H27  single    0.970  0.020  1.090
 8JJ  C7   H28  single    0.970  0.020  1.090
 8JJ  C7   H29  single    0.970  0.020  1.090
 8JJ  O1   H30  single    0.850  0.020  0.980
 8JJ  C27  H31  single    0.970  0.020  1.090
 8JJ  C28  H32  single    0.970  0.020  1.090
 8JJ  C28  H33  single    0.970  0.020  1.090
 8JJ  C29  H34  single    0.970  0.020  1.090
 8JJ  C29  H35  single    0.970  0.020  1.090
 8JJ  C2   H36  single    0.970  0.020  1.090
 8JJ  O    H37  single    0.850  0.020  0.980
 8JJ  C    H38  single    0.970  0.020  1.090
 8JJ  C    H39  single    0.970  0.020  1.090
 8JJ  C    H40  single    0.970  0.020  1.090
 8JJ  O8   H41  single    0.850  0.020  0.980
 8JJ  O5   H42  single    0.850  0.020  0.980
 8JJ  O6   H43  single    0.850  0.020  0.980
 8JJ  C20  H44  single    0.930  0.020  1.080

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
 8JJ  H2   C5   H1   106.07  3.000
 8JJ  H2   C5   C4   111.38  3.000
 8JJ  H1   C5   C4   110.63  3.000
 8JJ  H2   C5   C1   111.94  3.000
 8JJ  H1   C5   C1   109.58  3.000
 8JJ  C4   C5   C1   107.27  3.000
 8JJ  H4   N4   H3   118.33  3.000
 8JJ  H4   N4   C19  121.18  3.000
 8JJ  H3   N4   C19  120.46  3.000
 8JJ  H6   C3   H5   107.01  3.000
 8JJ  H6   C3   C4   110.65  3.000
 8JJ  H5   C3   C4   114.22  3.000
 8JJ  H6   C3   C2   111.20  3.000
 8JJ  H5   C3   C2   112.20  3.000
 8JJ  C4   C3   C2   101.62  3.000
 8JJ  C19  N2   C20  119.44  3.000
 8JJ  H7   C6   C4   107.38  3.000
 8JJ  H7   C6   O1   109.71  3.000
 8JJ  C4   C6   O1   109.15  3.000
 8JJ  H7   C6   C7   107.22  3.000
 8JJ  C4   C6   C7   111.04  3.000
 8JJ  O1   C6   C7   112.20  3.000
 8JJ  C    C1   O    108.74  3.000
 8JJ  C    C1   C2   115.30  3.000
 8JJ  O    C1   C2   104.92  3.000
 8JJ  C    C1   C5   113.65  3.000
 8JJ  C2   C1   C5   103.09  3.000
 8JJ  O    C1   C5   110.73  3.000
 8JJ  H8   C8   C7   105.57  3.000
 8JJ  H8   C8   C25  104.63  3.000
 8JJ  C7   C8   C25  110.90  3.000
 8JJ  H8   C8   C9   101.51  3.000
 8JJ  C25  C8   C9   115.90  3.000
 8JJ  C7   C8   C9   116.51  3.000
 8JJ  C22  C9   C11  113.66  3.000
 8JJ  C22  C9   C10  107.30  3.000
 8JJ  C11  C9   C10  104.00  3.000
 8JJ  C22  C9   C8   108.12  3.000
 8JJ  C10  C9   C8   109.82  3.000
 8JJ  C11  C9   C8   113.67  3.000
 8JJ  H11  C10  H10  107.95  3.000
 8JJ  H11  C10  H9   107.82  3.000
 8JJ  H10  C10  H9   107.86  3.000
 8JJ  H11  C10  C9   109.21  3.000
 8JJ  H10  C10  C9   112.84  3.000
 8JJ  H9   C10  C9   110.99  3.000
 8JJ  H13  C12  H12  108.48  3.000
 8JJ  H13  C12  O3   109.99  3.000
 8JJ  H12  C12  O3   111.13  3.000
 8JJ  H13  C12  C13  109.13  3.000
 8JJ  H12  C12  C13  110.04  3.000
 8JJ  O3   C12  C13  108.04  3.000
 8JJ  H14  C17  N1   124.11  3.000
 8JJ  H14  C17  N    122.33  3.000
 8JJ  N1   C17  N    113.56  3.000
 8JJ  H15  C16  N    106.14  3.000
 8JJ  H15  C16  O4   109.43  3.000
 8JJ  N    C16  O4   110.01  3.000
 8JJ  H15  C16  C15  110.90  3.000
 8JJ  N    C16  C15  113.77  3.000
 8JJ  O4   C16  C15  106.57  3.000
 8JJ  H16  C15  O5   111.49  3.000
 8JJ  H16  C15  C14  112.84  3.000
 8JJ  O5   C15  C14  110.74  3.000
 8JJ  H16  C15  C16  112.74  3.000
 8JJ  C14  C15  C16  101.71  3.000
 8JJ  O5   C15  C16  106.78  3.000
 8JJ  H17  C14  O6   111.40  3.000
 8JJ  H17  C14  C13  109.77  3.000
 8JJ  O6   C14  C13  110.54  3.000
 8JJ  H17  C14  C15  109.48  3.000
 8JJ  O6   C14  C15  113.80  3.000
 8JJ  C13  C14  C15  101.40  3.000
 8JJ  H18  C13  O4   109.90  3.000
 8JJ  H18  C13  C14  109.40  3.000
 8JJ  O4   C13  C14  105.39  3.000
 8JJ  H18  C13  C12  109.24  3.000
 8JJ  C14  C13  C12  112.44  3.000
 8JJ  O4   C13  C12  110.41  3.000
 8JJ  O2   C11  O9   120.64  3.000
 8JJ  O2   C11  C9   112.62  3.000
 8JJ  O9   C11  C9   126.50  3.000
 8JJ  H20  C22  H19  105.76  3.000
 8JJ  H20  C22  C23  108.32  3.000
 8JJ  H19  C22  C23  111.46  3.000
 8JJ  H20  C22  C9   106.32  3.000
 8JJ  H19  C22  C9   110.90  3.000
 8JJ  C23  C22  C9   113.62  3.000
 8JJ  H22  C23  H21  105.55  3.000
 8JJ  H22  C23  C24  111.15  3.000
 8JJ  H21  C23  C24  109.15  3.000
 8JJ  H22  C23  C22  110.80  3.000
 8JJ  H21  C23  C22  109.28  3.000
 8JJ  C24  C23  C22  110.76  3.000
 8JJ  H24  C24  H23  106.31  3.000
 8JJ  H24  C24  C25  110.28  3.000
 8JJ  H23  C24  C25  108.93  3.000
 8JJ  H24  C24  C23  109.16  3.000
 8JJ  H23  C24  C23  108.11  3.000
 8JJ  C25  C24  C23  113.77  3.000
 8JJ  C27  C25  C26  113.65  3.000
 8JJ  C26  C25  C24  107.72  3.000
 8JJ  C27  C25  C24  107.50  3.000
 8JJ  C24  C25  C8   108.27  3.000
 8JJ  C26  C25  C8   113.14  3.000
 8JJ  C27  C25  C8   106.33  3.000
 8JJ  H27  C26  H26  107.68  3.000
 8JJ  H27  C26  H25  106.83  3.000
 8JJ  H26  C26  H25  106.10  3.000
 8JJ  H27  C26  C25  113.51  3.000
 8JJ  H26  C26  C25  110.39  3.000
 8JJ  H25  C26  C25  111.96  3.000
 8JJ  H29  C7   H28  106.54  3.000
 8JJ  H29  C7   C8   110.14  3.000
 8JJ  H28  C7   C8   111.92  3.000
 8JJ  H29  C7   C6   108.91  3.000
 8JJ  H28  C7   C6   109.63  3.000
 8JJ  C8   C7   C6   109.62  3.000
 8JJ  H30  O1   C6   108.94  3.000
 8JJ  H31  C27  C4   104.59  3.000
 8JJ  H31  C27  C28  105.71  3.000
 8JJ  C4   C27  C28  109.58  3.000
 8JJ  H31  C27  C25  103.03  3.000
 8JJ  C28  C27  C25  114.91  3.000
 8JJ  C4   C27  C25  117.53  3.000
 8JJ  H33  C28  H32  104.49  3.000
 8JJ  H33  C28  C29  108.68  3.000
 8JJ  H32  C28  C29  108.45  3.000
 8JJ  H33  C28  C27  110.71  3.000
 8JJ  H32  C28  C27  107.68  3.000
 8JJ  C29  C28  C27  116.16  3.000
 8JJ  H35  C29  H34  105.68  3.000
 8JJ  H35  C29  C2   107.16  3.000
 8JJ  H34  C29  C2   110.87  3.000
 8JJ  H35  C29  C28  110.12  3.000
 8JJ  H34  C29  C28  108.87  3.000
 8JJ  C2   C29  C28  113.83  3.000
 8JJ  H36  C2   C29  108.92  3.000
 8JJ  H36  C2   C1   110.20  3.000
 8JJ  C29  C2   C1   114.30  3.000
 8JJ  H36  C2   C3   113.21  3.000
 8JJ  C29  C2   C3   108.10  3.000
 8JJ  C1   C2   C3   102.05  3.000
 8JJ  C27  C4   C6   109.76  3.000
 8JJ  C27  C4   C3   111.27  3.000
 8JJ  C6   C4   C3   114.08  3.000
 8JJ  C27  C4   C5   108.07  3.000
 8JJ  C6   C4   C5   111.57  3.000
 8JJ  C3   C4   C5   101.73  3.000
 8JJ  H37  O    C1   107.93  3.000
 8JJ  H40  C    H39  107.90  3.000
 8JJ  H40  C    H38  108.01  3.000
 8JJ  H39  C    H38  106.95  3.000
 8JJ  H40  C    C1   110.93  3.000
 8JJ  H39  C    C1   110.36  3.000
 8JJ  H38  C    C1   112.49  3.000
 8JJ  P    O2   C11  122.90  3.000
 8JJ  O3   P    O8   107.52  3.000
 8JJ  O8   P    O2    94.99  3.000
 8JJ  O3   P    O2   105.68  3.000
 8JJ  O8   P    O7   118.04  3.000
 8JJ  O2   P    O7   116.94  3.000
 8JJ  O3   P    O7   111.86  3.000
 8JJ  H41  O8   P    114.29  3.000
 8JJ  P    O3   C12  124.37  3.000
 8JJ  C13  O4   C16  111.45  3.000
 8JJ  H42  O5   C15  107.90  3.000
 8JJ  H43  O6   C14  109.05  3.000
 8JJ  C21  N    C16  123.67  3.000
 8JJ  C16  N    C17  130.33  3.000
 8JJ  C21  N    C17  105.80  3.000
 8JJ  N3   C21  C18  126.59  3.000
 8JJ  C18  C21  N    105.47  3.000
 8JJ  N3   C21  N    127.93  3.000
 8JJ  C19  C18  N1   132.75  3.000
 8JJ  N1   C18  C21  110.76  3.000
 8JJ  C19  C18  C21  116.42  3.000
 8JJ  C18  N1   C17  104.41  3.000
 8JJ  C20  N3   C21  111.77  3.000
 8JJ  H44  C20  N3   116.49  3.000
 8JJ  H44  C20  N2   115.31  3.000
 8JJ  N3   C20  N2   128.19  3.000
 8JJ  C18  C19  N2   117.56  3.000
 8JJ  C18  C19  N4   123.08  3.000
 8JJ  N2   C19  N4   119.34  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
 8JJ  CONST_01  C21  N3   C20  N2      0.00   0.0  0
 8JJ  CONST_02  C21  C18  C19  N2      0.00   0.0  0
 8JJ  CONST_03  N1   C18  C19  N2    180.00   0.0  0
 8JJ  CONST_04  N3   C21  N    C17   180.00   0.0  0
 8JJ  CONST_05  C18  C21  N    C17     0.00   0.0  0
 8JJ  CONST_06  C19  C18  N1   C17   180.00   0.0  0
 8JJ  CONST_07  C21  C18  N1   C17     0.00   0.0  0
 8JJ  CONST_08  C20  N3   C21  N     180.00   0.0  0
 8JJ  CONST_09  C19  C18  C21  N     180.00   0.0  0
 8JJ  CONST_10  N1   C18  C21  N       0.00   0.0  0
 8JJ  CONST_11  C18  N1   C17  N       0.00   0.0  0
 8JJ  CONST_12  N1   C17  N    C21     0.00   0.0  0
 8JJ  CONST_13  C20  N2   C19  C18     0.00   0.0  0
 8JJ  CONST_14  C20  N3   C21  C18     0.00   0.0  0
 8JJ  CONST_15  N3   C21  C18  N1    180.00   0.0  0
 8JJ  CONST_16  C19  N2   C20  N3      0.00   0.0  0
 8JJ  CONST_17  C19  C18  C21  N3      0.00   0.0  0
 8JJ  CONST_18  N3   C21  N    C16     0.00   0.0  0
 8JJ  CONST_19  C18  C21  N    C16   180.00   0.0  0
 8JJ  CONST_20  N1   C17  N    C16   180.00   0.0  0
 8JJ  CONST_21  C20  N2   C19  N4    180.00   0.0  0
 8JJ  CONST_22  C21  C18  C19  N4    180.00   0.0  0
 8JJ  CONST_23  N1   C18  C19  N4      0.00   0.0  0
 8JJ  CONST_24  H14  C17  N    C16     0.00   0.0  0
 8JJ  CONST_25  H44  C20  N3   C21   180.00   0.0  0
 8JJ  CONST_26  H14  C17  N    C21   180.00   0.0  0
 8JJ  CONST_27  H14  C17  N1   C18   180.00   0.0  0
 8JJ  CONST_28  H44  C20  N2   C19   180.00   0.0  0
 8JJ  CONST_29  H3   N4   C19  N2      0.00   0.0  0
 8JJ  CONST_30  H4   N4   C19  N2    180.00   0.0  0
 8JJ  CONST_31  H3   N4   C19  C18   180.00   0.0  0
 8JJ  CONST_32  H4   N4   C19  C18     0.00   0.0  0
 8JJ  Var_01    C24  C23  C22  C9    -56.64  30.0  1
 8JJ  Var_02    C25  C24  C23  C22    55.87  30.0  1
 8JJ  Var_03    C2   C29  C28  C27   -38.46  30.0  1
 8JJ  Var_04    H21  C23  C22  C9   -176.92  30.0  1
 8JJ  Var_05    H22  C23  C22  C9     67.19  30.0  1
 8JJ  Var_06    H23  C24  C23  C22   -65.26  30.0  1
 8JJ  Var_07    H24  C24  C23  C22   179.50  30.0  1
 8JJ  Var_08    H19  C22  C23  C24   177.18  30.0  1
 8JJ  Var_09    H20  C22  C23  C24    61.24  30.0  1
 8JJ  Var_10    H21  C23  C24  C25   176.23  30.0  1
 8JJ  Var_11    H22  C23  C24  C25   -67.76  30.0  1
 8JJ  Var_12    H34  C29  C28  C27  -162.69  30.0  1
 8JJ  Var_13    H35  C29  C28  C27    81.88  30.0  1
 8JJ  Var_14    H32  C28  C29  C2     82.91  30.0  1
 8JJ  Var_15    H33  C28  C29  C2   -164.05  30.0  1
 8JJ  Var_16    P    O2   C11  C9   -172.29  30.0  3
 8JJ  Var_17    P    O3   C12  C13  -169.66  30.0  2
 8JJ  Var_18    C12  O3   P    O7   -176.20  30.0  1
 8JJ  Var_19    C11  O2   P    O7    -63.65  30.0  3
 8JJ  Var_20    O2   P    O3   C12    55.50  30.0  3
 8JJ  Var_21    O8   P    O3   C12   -45.06  30.0  3
 8JJ  Var_22    P    O2   C11  O9      2.44  30.0  3
 8JJ  Var_23    O3   P    O2   C11    61.56  30.0  2
 8JJ  Var_24    O8   P    O2   C11   171.34  30.0  2
 8JJ  Var_25    H12  C12  O3   P     -48.84  30.0  3
 8JJ  Var_26    H13  C12  O3   P      71.31  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
 8JJ  chir_01  C6   O1   C4   C7   negativ
 8JJ  chir_02  C1   C5   C    C2   positiv
 8JJ  chir_03  C8   C9   C25  C7   positiv
 8JJ  chir_04  C9   C8   C10  C22  negativ
 8JJ  chir_05  C16  O4   N    C15  negativ
 8JJ  chir_06  C15  O5   C16  C14  negativ
 8JJ  chir_07  C14  O6   C13  C15  positiv
 8JJ  chir_08  C13  O4   C14  C12  negativ
 8JJ  chir_09  C25  C27  C8   C24  negativ
 8JJ  chir_10  C27  C4   C28  C25  negativ
 8JJ  chir_11  C2   C1   C3   C29  negativ
 8JJ  chir_12  C4   C3   C6   C27  positiv
 8JJ  chir_13  P    O3   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
 8JJ  plan-1  N4   0.020
 8JJ  plan-1  N2   0.020
 8JJ  plan-1  C17  0.020
 8JJ  plan-1  C16  0.020
 8JJ  plan-1  N    0.020
 8JJ  plan-1  C21  0.020
 8JJ  plan-1  C18  0.020
 8JJ  plan-1  N1   0.020
 8JJ  plan-1  N3   0.020
 8JJ  plan-1  C20  0.020
 8JJ  plan-1  C19  0.020
 8JJ  plan-1  H44  0.020
 8JJ  plan-1  H14  0.020
 8JJ  plan-2  N4   0.020
 8JJ  plan-2  C19  0.020
 8JJ  plan-2  H3   0.020
 8JJ  plan-2  H4   0.020
 8JJ  plan-3  C9   0.020
 8JJ  plan-3  C11  0.020
 8JJ  plan-3  O2   0.020
 8JJ  plan-3  O9   0.020

