# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 13 01:16:19 2022
#   Inital geometry file: a 242 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O[B]6(O)OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67
#
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
 9JJ  9JJ  "[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"  ligand  102  65  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9JJ
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
 9JJ  PA   P  P     0   1.489  272.3546  42.9540  135.7538
 9JJ  O1A  O  OH1   0  -0.683  273.0460  42.0131  136.8195
 9JJ  O2A  O  O     0  -0.662  271.2558  43.8222  136.2179
 9JJ  O5B  O  O2    0  -0.548  273.5353  43.7142  135.0178
 9JJ  C5B  C  CH2   0  -0.236  273.4533  45.1040  134.6589
 9JJ  C4B  C  CH1   0  -0.015  274.0583  45.2649  133.2749
 9JJ  O4B  O  O2    0  -0.507  273.7091  46.5636  132.8056
 9JJ  C3B  C  CH1   0  -0.053  275.5883  45.1958  133.2391
 9JJ  O3B  O  OH1   0  -0.680  276.0738  44.8100  131.9833
 9JJ  C2B  C  CH1   0  -0.004  275.9479  46.6686  133.4592
 9JJ  O2B  O  OH1   0  -0.662  277.1982  47.0865  133.0194
 9JJ  C1B  C  CH1   0   0.226  274.8562  47.3586  132.6459
 9JJ  N9A  N  NR5   0  -0.549  274.5520  48.7050  133.0469
 9JJ  C8A  C  CR15  0   0.118  274.5642  49.2593  134.3016
 9JJ  N7A  N  N     0  -0.458  274.0757  50.4621  134.3403
 9JJ  C5A  C  CR56  0   0.134  273.6998  50.7223  133.0469
 9JJ  C6A  C  CR6   0   0.310  273.0834  51.8264  132.4301
 9JJ  N6A  N  NH2   0  -0.806  272.7219  52.9223  133.1027
 9JJ  N1A  N  N     0  -0.405  272.8304  51.7505  131.1196
 9JJ  C2A  C  CR16  0   0.027  273.1612  50.6450  130.4580
 9JJ  N3A  N  N     0  -0.468  273.7329  49.5486  130.9254
 9JJ  C4A  C  CR56  0   0.507  273.9819  49.6419  132.2281
 9JJ  O3   O  O2    0  -0.702  271.8982  41.8016  134.7215
 9JJ  PN   P  P     0   1.450  272.0260  41.6694  133.1160
 9JJ  O1N  O  OH1   0  -0.647  271.1746  40.3618  132.8412
 9JJ  O2N  O  O     0  -0.716  273.3900  41.7025  132.5724
 9JJ  O5D  O  O2    0  -0.627  271.0401  42.8443  132.6962
 9JJ  C5D  C  CH2   0  -0.226  270.8186  43.1634  131.3160
 9JJ  C4D  C  CH1   0  -0.012  269.7273  44.2009  131.2286
 9JJ  O4D  O  O2    0  -0.512  268.4781  43.6992  131.7176
 9JJ  C3D  C  CH1   0  -0.020  269.9710  45.4827  132.0140
 9JJ  O3D  O  OH1   0  -0.683  269.3674  46.5556  131.3494
 9JJ  C2D  C  CH1   0  -0.152  269.2605  45.2247  133.3655
 9JJ  O2D  O  OC2   0  -0.472  268.6085  46.3624  133.8054
 9JJ  C1D  C  CH1   0   0.281  268.2354  44.1227  133.0015
 9JJ  N1N  N  NR6   1  -0.469  268.3049  42.9423  133.9470
 9JJ  C2N  C  CR16  0   0.104  268.3266  43.1802  135.2664
 9JJ  C3N  C  CR6   0  -0.072  268.2986  42.1374  136.1681
 9JJ  C7N  C  C     0   0.444  268.2525  42.3770  137.6514
 9JJ  O7N  O  O     0  -0.388  267.5322  41.6812  138.3463
 9JJ  N7N  N  NH2   0  -0.865  269.0277  43.3701  138.0931
 9JJ  C4N  C  CR16  0  -0.109  268.2321  40.8355  135.6871
 9JJ  C5N  C  CR16  0  -0.314  268.2388  40.6174  134.3222
 9JJ  C6N  C  CR16  0   0.130  268.2682  41.6946  133.4662
 9JJ  B1   B  B     0   0.582  269.1200  47.0898  134.9834
 9JJ  O2   O  OC2   0  -0.497  270.5875  47.3026  134.9360
 9JJ  C3   C  CH2   0  -0.199  270.9447  48.5600  134.4689
 9JJ  C4   C  CR6   0  -0.180  269.7332  49.4162  134.4858
 9JJ  C5   C  CR6   0   0.070  268.5957  48.6306  134.8107
 9JJ  C12  C  CR16  0  -0.442  267.3770  49.2378  134.8616
 9JJ  C13  C  CR6   0   0.317  267.2827  50.6197  134.5597
 9JJ  C14  C  CR16  0  -0.254  268.4398  51.4071  134.2656
 9JJ  C15  C  CR16  0  -0.263  269.6596  50.8011  134.2286
 9JJ  O16  O  O2    0  -0.476  266.0693  51.1256  134.5840
 9JJ  C17  C  CR6   0   0.294  265.7562  52.3543  134.0355
 9JJ  C18  C  CR16  0  -0.264  265.1192  53.2702  134.8506
 9JJ  C19  C  CR16  0  -0.284  264.7424  54.4924  134.3151
 9JJ  C20  C  CR6   0  -0.074  265.0022  54.7774  132.9814
 9JJ  C21  C  CR16  0  -0.363  265.6296  53.8337  132.1743
 9JJ  C22  C  CR16  0  -0.266  266.0104  52.6111  132.6969
 9JJ  C23  C  CT    0   1.028  264.5879  56.0807  132.3694
 9JJ  F24  F  F     0  -0.189  264.1585  56.9640  133.2720
 9JJ  F25  F  F     0  -0.337  265.5998  56.6559  131.7081
 9JJ  F26  F  F     0  -0.339  263.5959  55.9089  131.4850
 9JJ  O1   O  OB    0  -0.425  268.7115  46.3709  136.1597
 9JJ  H1   H  HOH1  0   0.472  273.1895  42.4196  137.6870
 9JJ  H2   H  HCH2  0   0.291  273.9943  45.6806  135.4125
 9JJ  H3   H  HCH2  0   0.280  272.4198  45.4504  134.6468
 9JJ  H4   H  HCH1  0   0.265  273.6214  44.5147  132.6079
 9JJ  H5   H  HCH1  0   0.277  275.9811  44.5582  134.0415
 9JJ  H6   H  HOH1  0   0.444  275.8113  43.8977  131.8222
 9JJ  H7   H  HCH1  0   0.260  275.8037  46.8759  134.5274
 9JJ  H8   H  HOH1  0   0.452  277.8668  46.7787  133.6394
 9JJ  H9   H  HCH1  0   0.283  275.1495  47.4082  131.5925
 9JJ  H10  H  HCR5  0   0.323  274.9565  48.7319  135.1578
 9JJ  H11  H  HNH2  0   0.380  272.3529  53.7161  132.6071
 9JJ  H12  H  HNH2  0   0.361  272.9823  53.0471  134.0656
 9JJ  H13  H  HCR6  0   0.214  272.9297  50.6488  129.3982
 9JJ  H14  H  HOH1  0   0.537  271.6974  39.5733  132.6347
 9JJ  H15  H  HCH2  0   0.245  270.5262  42.2681  130.7619
 9JJ  H16  H  HCH2  0   0.329  271.7305  43.5670  130.8703
 9JJ  H17  H  HCH1  0   0.285  269.5953  44.4211  130.1663
 9JJ  H18  H  HCH1  0   0.305  271.0414  45.6669  132.1661
 9JJ  H19  H  HOH1  0   0.465  268.8951  47.0577  132.0318
 9JJ  H20  H  HCH1  0   0.286  269.9923  44.8371  134.0805
 9JJ  H21  H  HCH1  0   0.346  267.2088  44.4857  133.0911
 9JJ  H22  H  HCR6  0   0.358  268.3382  44.2159  135.5878
 9JJ  H23  H  HNH2  0   0.406  269.0630  43.5594  139.0827
 9JJ  H24  H  HNH2  0   0.409  269.7756  43.7433  137.5203
 9JJ  H25  H  HCR6  0   0.327  268.1860  40.0008  136.3736
 9JJ  H26  H  HCR6  0   0.313  268.2089  39.6203  133.9100
 9JJ  H27  H  HCR6  0   0.341  268.2483  41.5758  132.3949
 9JJ  H28  H  HCH2  0   0.240  271.7434  49.0133  135.0750
 9JJ  H29  H  HCH2  0   0.233  271.3402  48.5420  133.4367
 9JJ  H30  H  HCR6  0   0.258  266.4656  48.6955  135.0849
 9JJ  H31  H  HCR6  0   0.220  268.3523  52.4739  134.1111
 9JJ  H32  H  HCR6  0   0.262  270.5518  51.3806  134.0276
 9JJ  H33  H  HCR6  0   0.287  264.9216  53.0392  135.8887
 9JJ  H34  H  HCR6  0   0.275  264.2499  55.2096  134.9563
 9JJ  H35  H  HCR6  0   0.269  265.8270  54.0354  131.1296
 9JJ  H36  H  HCR6  0   0.253  266.4783  51.8693  132.0622
 9JJ  H37  H  H     0   0.509  269.1502  46.6932  136.9510

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
 9JJ  N1A  C2A  aromatic  1.330  0.020  1.330
 9JJ  N1A  C6A  aromatic  1.337  0.020  1.337
 9JJ  C2A  N3A  aromatic  1.322  0.020  1.322
 9JJ  N6A  C6A  single    1.336  0.020  1.336
 9JJ  C6A  C5A  aromatic  1.407  0.020  1.407
 9JJ  N3A  C4A  aromatic  1.330  0.020  1.330
 9JJ  C5A  C4A  aromatic  1.385  0.020  1.385
 9JJ  C5A  N7A  aromatic  1.372  0.020  1.372
 9JJ  C4A  N9A  aromatic  1.369  0.020  1.369
 9JJ  O3D  C3D  single    1.399  0.020  1.399
 9JJ  N7A  C8A  aromatic  1.299  0.020  1.299
 9JJ  N9A  C8A  aromatic  1.372  0.020  1.372
 9JJ  N9A  C1B  single    1.437  0.020  1.437
 9JJ  O4D  C4D  single    1.432  0.020  1.432
 9JJ  O4D  C1D  single    1.374  0.020  1.374
 9JJ  C4D  C3D  single    1.523  0.020  1.523
 9JJ  C4D  C5D  single    1.508  0.020  1.508
 9JJ  C1B  O4B  single    1.405  0.020  1.405
 9JJ  C1B  C2B  single    1.526  0.020  1.526
 9JJ  C3D  C2D  single    1.549  0.020  1.549
 9JJ  C1D  N1N  single    1.514  0.020  1.514
 9JJ  C1D  C2D  single    1.548  0.020  1.548
 9JJ  O4B  C4B  single    1.424  0.020  1.424
 9JJ  C6N  C5N  aromatic  1.376  0.020  1.376
 9JJ  C6N  N1N  aromatic  1.338  0.020  1.338
 9JJ  O2B  C2B  single    1.390  0.020  1.390
 9JJ  C5D  O5D  single    1.434  0.020  1.434
 9JJ  C5N  C4N  aromatic  1.382  0.020  1.382
 9JJ  N1N  C2N  aromatic  1.341  0.020  1.341
 9JJ  C2D  O2D  single    1.383  0.020  1.383
 9JJ  C2B  C3B  single    1.532  0.020  1.532
 9JJ  C4B  C3B  single    1.532  0.020  1.532
 9JJ  C4B  C5B  single    1.519  0.020  1.519
 9JJ  O2D  B1   single    1.476  0.020  1.476
 9JJ  O5D  PN   single    1.590  0.020  1.590
 9JJ  C3B  O3B  single    1.401  0.020  1.401
 9JJ  O2   C3   single    1.388  0.020  1.388
 9JJ  O2   B1   single    1.484  0.020  1.484
 9JJ  C3   C4   single    1.484  0.020  1.484
 9JJ  C2N  C3N  aromatic  1.379  0.020  1.379
 9JJ  C4N  C3N  aromatic  1.390  0.020  1.390
 9JJ  C5B  O5B  single    1.438  0.020  1.438
 9JJ  B1   C5   single    1.637  0.020  1.637
 9JJ  B1   O1   single    1.438  0.020  1.438
 9JJ  C4   C5   aromatic  1.420  0.020  1.420
 9JJ  C4   C15  aromatic  1.410  0.020  1.410
 9JJ  C5   C12  aromatic  1.363  0.020  1.363
 9JJ  C15  C14  aromatic  1.363  0.020  1.363
 9JJ  F26  C23  single    1.340  0.020  1.340
 9JJ  C3N  C7N  single    1.503  0.020  1.503
 9JJ  C12  C13  aromatic  1.418  0.020  1.418
 9JJ  O5B  PA   single    1.586  0.020  1.586
 9JJ  C14  C13  aromatic  1.430  0.020  1.430
 9JJ  C13  O16  single    1.315  0.020  1.315
 9JJ  O2N  PN   double    1.469  0.020  1.469
 9JJ  PN   O1N  single    1.584  0.020  1.584
 9JJ  PN   O3   single    1.616  0.020  1.616
 9JJ  C22  C21  aromatic  1.383  0.020  1.383
 9JJ  C22  C17  aromatic  1.387  0.020  1.387
 9JJ  C21  C20  aromatic  1.391  0.020  1.391
 9JJ  O16  C17  single    1.382  0.020  1.382
 9JJ  C17  C18  aromatic  1.382  0.020  1.382
 9JJ  C20  C23  single    1.498  0.020  1.498
 9JJ  C20  C19  aromatic  1.388  0.020  1.388
 9JJ  C23  F25  single    1.339  0.020  1.339
 9JJ  C23  F24  single    1.334  0.020  1.334
 9JJ  C18  C19  aromatic  1.386  0.020  1.386
 9JJ  O3   PA   single    1.613  0.020  1.613
 9JJ  C7N  O7N  double    1.219  0.020  1.219
 9JJ  C7N  N7N  single    1.335  0.020  1.335
 9JJ  PA   O2A  double    1.475  0.020  1.475
 9JJ  PA   O1A  single    1.581  0.020  1.581
 9JJ  O1A  H1   single    0.850  0.020  0.980
 9JJ  C5B  H2   single    0.970  0.020  1.090
 9JJ  C5B  H3   single    0.970  0.020  1.090
 9JJ  C4B  H4   single    0.970  0.020  1.090
 9JJ  C3B  H5   single    0.970  0.020  1.090
 9JJ  O3B  H6   single    0.850  0.020  0.980
 9JJ  C2B  H7   single    0.970  0.020  1.090
 9JJ  O2B  H8   single    0.850  0.020  0.980
 9JJ  C1B  H9   single    0.970  0.020  1.090
 9JJ  C8A  H10  single    0.930  0.020  1.080
 9JJ  N6A  H11  single    0.860  0.020  1.020
 9JJ  N6A  H12  single    0.860  0.020  1.020
 9JJ  C2A  H13  single    0.930  0.020  1.080
 9JJ  O1N  H14  single    0.850  0.020  0.980
 9JJ  C5D  H15  single    0.970  0.020  1.090
 9JJ  C5D  H16  single    0.970  0.020  1.090
 9JJ  C4D  H17  single    0.970  0.020  1.090
 9JJ  C3D  H18  single    0.970  0.020  1.090
 9JJ  O3D  H19  single    0.850  0.020  0.980
 9JJ  C2D  H20  single    0.970  0.020  1.090
 9JJ  C1D  H21  single    0.970  0.020  1.090
 9JJ  C2N  H22  single    0.930  0.020  1.080
 9JJ  N7N  H23  single    0.860  0.020  1.020
 9JJ  N7N  H24  single    0.860  0.020  1.020
 9JJ  C4N  H25  single    0.930  0.020  1.080
 9JJ  C5N  H26  single    0.930  0.020  1.080
 9JJ  C6N  H27  single    0.930  0.020  1.080
 9JJ  C3   H28  single    0.970  0.020  1.090
 9JJ  C3   H29  single    0.970  0.020  1.090
 9JJ  C12  H30  single    0.930  0.020  1.080
 9JJ  C14  H31  single    0.930  0.020  1.080
 9JJ  C15  H32  single    0.930  0.020  1.080
 9JJ  C18  H33  single    0.930  0.020  1.080
 9JJ  C19  H34  single    0.930  0.020  1.080
 9JJ  C21  H35  single    0.930  0.020  1.080
 9JJ  C22  H36  single    0.930  0.020  1.080
 9JJ  O1   H37  single    0.850  0.020  0.980

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
 9JJ  O3   PA   O5B  104.84  3.000
 9JJ  O3   PA   O2A  114.27  3.000
 9JJ  O5B  PA   O2A  114.74  3.000
 9JJ  O2A  PA   O1A  117.64  3.000
 9JJ  O3   PA   O1A   97.47  3.000
 9JJ  O5B  PA   O1A  105.82  3.000
 9JJ  H1   O1A  PA   114.76  3.000
 9JJ  C5B  O5B  PA   122.47  3.000
 9JJ  H3   C5B  H2   108.03  3.000
 9JJ  H3   C5B  C4B  109.51  3.000
 9JJ  H2   C5B  C4B  112.05  3.000
 9JJ  H3   C5B  O5B  111.35  3.000
 9JJ  H2   C5B  O5B  108.04  3.000
 9JJ  C4B  C5B  O5B  107.89  3.000
 9JJ  H4   C4B  C3B  110.69  3.000
 9JJ  H4   C4B  O4B  109.04  3.000
 9JJ  C3B  C4B  O4B  106.16  3.000
 9JJ  H4   C4B  C5B  108.87  3.000
 9JJ  C3B  C4B  C5B  114.47  3.000
 9JJ  O4B  C4B  C5B  107.41  3.000
 9JJ  C1B  O4B  C4B  110.69  3.000
 9JJ  H5   C3B  C2B  111.68  3.000
 9JJ  H5   C3B  O3B  111.80  3.000
 9JJ  C2B  C3B  O3B  108.19  3.000
 9JJ  H5   C3B  C4B  111.51  3.000
 9JJ  O3B  C3B  C4B  112.31  3.000
 9JJ  C2B  C3B  C4B  100.82  3.000
 9JJ  H6   O3B  C3B  108.45  3.000
 9JJ  H7   C2B  C1B  109.83  3.000
 9JJ  H7   C2B  O2B  111.68  3.000
 9JJ  C1B  C2B  O2B  109.81  3.000
 9JJ  H7   C2B  C3B  106.88  3.000
 9JJ  O2B  C2B  C3B  117.06  3.000
 9JJ  C1B  C2B  C3B  100.96  3.000
 9JJ  H8   O2B  C2B  108.96  3.000
 9JJ  H9   C1B  N9A  106.43  3.000
 9JJ  H9   C1B  C2B  109.97  3.000
 9JJ  N9A  C1B  C2B  115.23  3.000
 9JJ  H9   C1B  O4B  110.73  3.000
 9JJ  C2B  C1B  O4B  105.52  3.000
 9JJ  N9A  C1B  O4B  109.00  3.000
 9JJ  C4A  N9A  C8A  105.92  3.000
 9JJ  C8A  N9A  C1B  129.18  3.000
 9JJ  C4A  N9A  C1B  124.23  3.000
 9JJ  H10  C8A  N7A  124.44  3.000
 9JJ  H10  C8A  N9A  122.10  3.000
 9JJ  N7A  C8A  N9A  113.46  3.000
 9JJ  C5A  N7A  C8A  104.51  3.000
 9JJ  C4A  C5A  C6A  116.26  3.000
 9JJ  C4A  C5A  N7A  110.71  3.000
 9JJ  C6A  C5A  N7A  133.02  3.000
 9JJ  N1A  C6A  N6A  119.27  3.000
 9JJ  N6A  C6A  C5A  122.80  3.000
 9JJ  N1A  C6A  C5A  117.91  3.000
 9JJ  H12  N6A  H11  117.96  3.000
 9JJ  H12  N6A  C6A  120.94  3.000
 9JJ  H11  N6A  C6A  119.91  3.000
 9JJ  C2A  N1A  C6A  119.19  3.000
 9JJ  H13  C2A  N3A  116.15  3.000
 9JJ  H13  C2A  N1A  115.46  3.000
 9JJ  N3A  C2A  N1A  128.39  3.000
 9JJ  C4A  N3A  C2A  111.67  3.000
 9JJ  N3A  C4A  C5A  126.58  3.000
 9JJ  C5A  C4A  N9A  105.38  3.000
 9JJ  N3A  C4A  N9A  128.03  3.000
 9JJ  PN   O3   PA   132.21  3.000
 9JJ  O5D  PN   O2N  117.48  3.000
 9JJ  O2N  PN   O1N  116.96  3.000
 9JJ  O5D  PN   O1N  103.34  3.000
 9JJ  O1N  PN   O3   101.38  3.000
 9JJ  O2N  PN   O3   116.06  3.000
 9JJ  O5D  PN   O3    98.79  3.000
 9JJ  H14  O1N  PN   114.76  3.000
 9JJ  C5D  O5D  PN   120.96  3.000
 9JJ  H16  C5D  H15  108.61  3.000
 9JJ  H16  C5D  C4D  109.04  3.000
 9JJ  H15  C5D  C4D  109.92  3.000
 9JJ  H16  C5D  O5D  110.25  3.000
 9JJ  H15  C5D  O5D  110.31  3.000
 9JJ  C4D  C5D  O5D  108.71  3.000
 9JJ  H17  C4D  C3D  110.55  3.000
 9JJ  H17  C4D  O4D  107.29  3.000
 9JJ  C3D  C4D  O4D  104.97  3.000
 9JJ  H17  C4D  C5D  106.40  3.000
 9JJ  C3D  C4D  C5D  115.67  3.000
 9JJ  O4D  C4D  C5D  111.74  3.000
 9JJ  C1D  O4D  C4D  111.42  3.000
 9JJ  H18  C3D  C2D  110.78  3.000
 9JJ  H18  C3D  O3D  110.99  3.000
 9JJ  C2D  C3D  O3D  110.15  3.000
 9JJ  H18  C3D  C4D  111.66  3.000
 9JJ  C2D  C3D  C4D  103.68  3.000
 9JJ  O3D  C3D  C4D  109.35  3.000
 9JJ  H19  O3D  C3D  105.84  3.000
 9JJ  H20  C2D  C1D  110.14  3.000
 9JJ  H20  C2D  O2D  113.51  3.000
 9JJ  C1D  C2D  O2D  110.37  3.000
 9JJ  H20  C2D  C3D  108.81  3.000
 9JJ  O2D  C2D  C3D  110.90  3.000
 9JJ  C1D  C2D  C3D  102.54  3.000
 9JJ  B1   O2D  C2D  119.72  3.000
 9JJ  H21  C1D  N1N  104.53  3.000
 9JJ  H21  C1D  C2D  111.49  3.000
 9JJ  N1N  C1D  C2D  112.19  3.000
 9JJ  H21  C1D  O4D  110.18  3.000
 9JJ  C2D  C1D  O4D  108.80  3.000
 9JJ  N1N  C1D  O4D  109.59  3.000
 9JJ  C6N  N1N  C2N  121.30  3.000
 9JJ  C2N  N1N  C1D  118.48  3.000
 9JJ  C6N  N1N  C1D  120.10  3.000
 9JJ  H22  C2N  C3N  121.91  3.000
 9JJ  H22  C2N  N1N  117.47  3.000
 9JJ  C3N  C2N  N1N  120.60  3.000
 9JJ  C4N  C3N  C7N  119.31  3.000
 9JJ  C7N  C3N  C2N  121.70  3.000
 9JJ  C4N  C3N  C2N  118.89  3.000
 9JJ  N7N  C7N  O7N  125.39  3.000
 9JJ  N7N  C7N  C3N  115.29  3.000
 9JJ  O7N  C7N  C3N  119.32  3.000
 9JJ  H24  N7N  H23  117.38  3.000
 9JJ  H24  N7N  C7N  121.03  3.000
 9JJ  H23  N7N  C7N  119.00  3.000
 9JJ  H25  C4N  C5N  120.34  3.000
 9JJ  H25  C4N  C3N  120.35  3.000
 9JJ  C5N  C4N  C3N  119.31  3.000
 9JJ  H26  C5N  C6N  119.08  3.000
 9JJ  H26  C5N  C4N  121.52  3.000
 9JJ  C6N  C5N  C4N  119.39  3.000
 9JJ  H27  C6N  C5N  122.10  3.000
 9JJ  H27  C6N  N1N  117.42  3.000
 9JJ  C5N  C6N  N1N  120.47  3.000
 9JJ  O1   B1   C5   117.78  3.000
 9JJ  O1   B1   O2   112.26  3.000
 9JJ  C5   B1   O2   100.28  3.000
 9JJ  O1   B1   O2D  107.95  3.000
 9JJ  C5   B1   O2D  105.59  3.000
 9JJ  O2   B1   O2D  112.83  3.000
 9JJ  C3   O2   B1   113.28  3.000
 9JJ  H29  C3   H28  105.14  3.000
 9JJ  H29  C3   C4   108.19  3.000
 9JJ  H28  C3   C4   110.41  3.000
 9JJ  H29  C3   O2   113.05  3.000
 9JJ  H28  C3   O2   112.00  3.000
 9JJ  C4   C3   O2   107.99  3.000
 9JJ  C15  C4   C5   122.90  3.000
 9JJ  C15  C4   C3   127.39  3.000
 9JJ  C5   C4   C3   109.72  3.000
 9JJ  C12  C5   C4   118.58  3.000
 9JJ  C12  C5   B1   134.59  3.000
 9JJ  C4   C5   B1   106.76  3.000
 9JJ  H30  C12  C13  118.41  3.000
 9JJ  H30  C12  C5   122.47  3.000
 9JJ  C13  C12  C5   119.07  3.000
 9JJ  O16  C13  C14  122.58  3.000
 9JJ  O16  C13  C12  115.63  3.000
 9JJ  C14  C13  C12  121.78  3.000
 9JJ  H31  C14  C15  120.48  3.000
 9JJ  H31  C14  C13  120.47  3.000
 9JJ  C15  C14  C13  119.01  3.000
 9JJ  H32  C15  C14  120.31  3.000
 9JJ  H32  C15  C4   121.09  3.000
 9JJ  C14  C15  C4   118.58  3.000
 9JJ  C17  O16  C13  122.96  3.000
 9JJ  C22  C17  C18  122.09  3.000
 9JJ  C18  C17  O16  117.38  3.000
 9JJ  C22  C17  O16  120.43  3.000
 9JJ  H33  C18  C19  120.61  3.000
 9JJ  H33  C18  C17  120.58  3.000
 9JJ  C19  C18  C17  118.80  3.000
 9JJ  H34  C19  C20  121.26  3.000
 9JJ  H34  C19  C18  118.66  3.000
 9JJ  C20  C19  C18  120.07  3.000
 9JJ  C23  C20  C21  118.54  3.000
 9JJ  C23  C20  C19  121.28  3.000
 9JJ  C21  C20  C19  120.16  3.000
 9JJ  H35  C21  C22  118.64  3.000
 9JJ  H35  C21  C20  121.05  3.000
 9JJ  C22  C21  C20  120.30  3.000
 9JJ  H36  C22  C21  120.21  3.000
 9JJ  H36  C22  C17  121.22  3.000
 9JJ  C21  C22  C17  118.56  3.000
 9JJ  F26  C23  F25  106.78  3.000
 9JJ  F25  C23  F24  107.04  3.000
 9JJ  F26  C23  F24  107.05  3.000
 9JJ  F24  C23  C20  112.87  3.000
 9JJ  F25  C23  C20  111.50  3.000
 9JJ  F26  C23  C20  111.27  3.000
 9JJ  H37  O1   B1   112.12  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
 9JJ  CONST_01  C2A  N3A  C4A  N9A   180.00   0.0  0
 9JJ  CONST_02  C6A  C5A  C4A  N9A   180.00   0.0  0
 9JJ  CONST_03  N7A  C5A  C4A  N9A     0.00   0.0  0
 9JJ  CONST_04  C5A  N7A  C8A  N9A     0.00   0.0  0
 9JJ  CONST_05  C6A  C5A  N7A  C8A   180.00   0.0  0
 9JJ  CONST_06  C4A  C5A  N7A  C8A     0.00   0.0  0
 9JJ  CONST_07  N3A  C4A  N9A  C8A   180.00   0.0  0
 9JJ  CONST_08  C5A  C4A  N9A  C8A     0.00   0.0  0
 9JJ  CONST_09  N1A  C6A  C5A  N7A   180.00   0.0  0
 9JJ  CONST_10  N3A  C4A  C5A  N7A   180.00   0.0  0
 9JJ  CONST_11  C4A  N9A  C8A  N7A     0.00   0.0  0
 9JJ  CONST_12  C2A  N1A  C6A  C5A     0.00   0.0  0
 9JJ  CONST_13  C2A  N3A  C4A  C5A     0.00   0.0  0
 9JJ  CONST_14  N3A  C2A  N1A  C6A     0.00   0.0  0
 9JJ  CONST_15  N3A  C4A  C5A  C6A     0.00   0.0  0
 9JJ  CONST_16  C4A  N3A  C2A  N1A     0.00   0.0  0
 9JJ  CONST_17  C4A  C5A  C6A  N1A     0.00   0.0  0
 9JJ  CONST_18  C4N  C5N  C6N  N1N     0.00   0.0  0
 9JJ  CONST_19  C4N  C3N  C2N  N1N     0.00   0.0  0
 9JJ  CONST_20  C5N  C6N  N1N  C2N     0.00   0.0  0
 9JJ  CONST_21  C5N  C4N  C3N  C2N     0.00   0.0  0
 9JJ  CONST_22  C6N  N1N  C2N  C3N     0.00   0.0  0
 9JJ  CONST_23  C6N  C5N  C4N  C3N     0.00   0.0  0
 9JJ  CONST_24  C13  C12  C5   C4      0.00   0.0  0
 9JJ  CONST_25  C13  C14  C15  C4      0.00   0.0  0
 9JJ  CONST_26  C14  C15  C4   C5      0.00   0.0  0
 9JJ  CONST_27  C14  C13  C12  C5      0.00   0.0  0
 9JJ  CONST_28  C15  C4   C5   C12     0.00   0.0  0
 9JJ  CONST_29  C15  C14  C13  C12     0.00   0.0  0
 9JJ  CONST_30  C20  C21  C22  C17     0.00   0.0  0
 9JJ  CONST_31  C20  C19  C18  C17     0.00   0.0  0
 9JJ  CONST_32  C21  C22  C17  C18     0.00   0.0  0
 9JJ  CONST_33  C21  C20  C19  C18     0.00   0.0  0
 9JJ  CONST_34  C22  C21  C20  C19     0.00   0.0  0
 9JJ  CONST_35  C22  C17  C18  C19     0.00   0.0  0
 9JJ  CONST_36  N3A  C4A  N9A  C1B     0.00   0.0  0
 9JJ  CONST_37  C5A  C4A  N9A  C1B   180.00   0.0  0
 9JJ  CONST_38  N7A  C8A  N9A  C1B   180.00   0.0  0
 9JJ  CONST_39  C5N  C6N  N1N  C1D   180.00   0.0  0
 9JJ  CONST_40  C3N  C2N  N1N  C1D   180.00   0.0  0
 9JJ  CONST_41  N6A  C6A  C5A  N7A     0.00   0.0  0
 9JJ  CONST_42  C2A  N1A  C6A  N6A   180.00   0.0  0
 9JJ  CONST_43  C4A  C5A  C6A  N6A   180.00   0.0  0
 9JJ  CONST_44  C7N  C3N  C2N  N1N   180.00   0.0  0
 9JJ  CONST_45  C5N  C4N  C3N  C7N   180.00   0.0  0
 9JJ  CONST_46  O16  C13  C12  C5    180.00   0.0  0
 9JJ  CONST_47  O16  C13  C14  C15   180.00   0.0  0
 9JJ  CONST_48  C21  C22  C17  O16   180.00   0.0  0
 9JJ  CONST_49  C19  C18  C17  O16   180.00   0.0  0
 9JJ  CONST_50  C23  C20  C19  C18   180.00   0.0  0
 9JJ  CONST_51  C23  C20  C21  C22   180.00   0.0  0
 9JJ  CONST_52  H10  C8A  N9A  C1B     0.00   0.0  0
 9JJ  CONST_53  H10  C8A  N7A  C5A   180.00   0.0  0
 9JJ  CONST_54  H13  C2A  N1A  C6A   180.00   0.0  0
 9JJ  CONST_55  H13  C2A  N3A  C4A   180.00   0.0  0
 9JJ  CONST_56  H10  C8A  N9A  C4A   180.00   0.0  0
 9JJ  CONST_57  H27  C6N  N1N  C1D     0.00   0.0  0
 9JJ  CONST_58  H22  C2N  N1N  C1D     0.00   0.0  0
 9JJ  CONST_59  H26  C5N  C6N  N1N   180.00   0.0  0
 9JJ  CONST_60  H27  C6N  N1N  C2N   180.00   0.0  0
 9JJ  CONST_61  H25  C4N  C3N  C2N   180.00   0.0  0
 9JJ  CONST_62  H26  C5N  C4N  C3N   180.00   0.0  0
 9JJ  CONST_63  H27  C6N  C5N  C4N   180.00   0.0  0
 9JJ  CONST_64  H22  C2N  C3N  C4N   180.00   0.0  0
 9JJ  CONST_65  H25  C4N  C5N  C6N   180.00   0.0  0
 9JJ  CONST_66  H22  C2N  N1N  C6N   180.00   0.0  0
 9JJ  CONST_67  H30  C12  C5   B1      0.00   0.0  0
 9JJ  CONST_68  H32  C15  C4   C3      0.00   0.0  0
 9JJ  CONST_69  H30  C12  C5   C4    180.00   0.0  0
 9JJ  CONST_70  H31  C14  C15  C4    180.00   0.0  0
 9JJ  CONST_71  H32  C15  C4   C5    180.00   0.0  0
 9JJ  CONST_72  H31  C14  C13  C12   180.00   0.0  0
 9JJ  CONST_73  H32  C15  C14  C13   180.00   0.0  0
 9JJ  CONST_74  H30  C12  C13  C14   180.00   0.0  0
 9JJ  CONST_75  H35  C21  C22  C17   180.00   0.0  0
 9JJ  CONST_76  H34  C19  C18  C17   180.00   0.0  0
 9JJ  CONST_77  H36  C22  C17  C18   180.00   0.0  0
 9JJ  CONST_78  H35  C21  C20  C19   180.00   0.0  0
 9JJ  CONST_79  H36  C22  C21  C20   180.00   0.0  0
 9JJ  CONST_80  H33  C18  C19  C20   180.00   0.0  0
 9JJ  CONST_81  H34  C19  C20  C21   180.00   0.0  0
 9JJ  CONST_82  H33  C18  C17  C22   180.00   0.0  0
 9JJ  CONST_83  H11  N6A  C6A  C5A   180.00   0.0  0
 9JJ  CONST_84  H12  N6A  C6A  C5A     0.00   0.0  0
 9JJ  CONST_85  H11  N6A  C6A  N1A     0.00   0.0  0
 9JJ  CONST_86  H12  N6A  C6A  N1A   180.00   0.0  0
 9JJ  CONST_87  H23  N7N  C7N  C3N   180.00   0.0  0
 9JJ  CONST_89  H23  N7N  C7N  O7N     0.00   0.0  0
 9JJ  Var_01    C4   C3   O2   B1     14.11  30.0  1
 9JJ  Var_02    C5   C4   C3   O2     -7.12  30.0  1
 9JJ  Var_03    C15  C4   C3   O2    172.83  30.0  1
 9JJ  Var_04    C17  O16  C13  C12  -165.16  30.0  2
 9JJ  Var_05    C22  C17  O16  C13    57.26  30.0  2
 9JJ  Var_06    C18  C17  O16  C13  -126.31  30.0  2
 9JJ  Var_07    C17  O16  C13  C14    15.59  30.0  2
 9JJ  Var_08    H28  C3   O2   B1    135.88  30.0  1
 9JJ  Var_09    H29  C3   O2   B1   -105.55  30.0  1
 9JJ  Var_10    H28  C3   C4   C5   -129.88  30.0  1
 9JJ  Var_11    H29  C3   C4   C5    115.56  30.0  1
 9JJ  Var_12    H28  C3   C4   C15    50.07  30.0  1
 9JJ  Var_13    H29  C3   C4   C15   -64.48  30.0  1
 9JJ  Var_14    O7N  C7N  C3N  C2N   138.92  30.0  2
 9JJ  Var_15    N7N  C7N  C3N  C2N   -40.79  30.0  2
 9JJ  Var_16    C4N  C3N  C7N  O7N   -37.23  30.0  2
 9JJ  Var_17    C4N  C3N  C7N  N7N   143.07  30.0  2
 9JJ  Var_18    F26  C23  C20  C19  -110.65  30.0  2
 9JJ  Var_19    F25  C23  C20  C19   130.26  30.0  2
 9JJ  Var_20    F24  C23  C20  C19     9.73  30.0  2
 9JJ  Var_21    F26  C23  C20  C21    67.80  30.0  2
 9JJ  Var_22    F25  C23  C20  C21   -51.29  30.0  2
 9JJ  Var_23    F24  C23  C20  C21  -171.82  30.0  2
 9JJ  Var_24    C4B  C5B  O5B  PA   -138.95  30.0  1
 9JJ  Var_25    C4D  C5D  O5D  PN    173.57  30.0  2
 9JJ  Var_26    O5D  PN   O3   PA    -66.99  30.0  1
 9JJ  Var_27    O2N  PN   O3   PA     59.56  30.0  1
 9JJ  Var_28    O1N  PN   O3   PA   -172.61  30.0  1
 9JJ  Var_29    C5B  O5B  PA   O1A  -140.05  30.0  2
 9JJ  Var_30    PN   O3   PA   O1A  -132.82  30.0  2
 9JJ  Var_31    C5B  O5B  PA   O2A    -8.63  30.0  2
 9JJ  Var_32    PN   O3   PA   O2A   102.26  30.0  2
 9JJ  Var_33    PN   O3   PA   O5B   -24.21  30.0  2
 9JJ  Var_34    O3   PA   O5B  C5B   117.55  30.0  3
 9JJ  Var_35    C5D  O5D  PN   O3    178.81  30.0  2
 9JJ  Var_36    C5D  O5D  PN   O1N   -77.19  30.0  2
 9JJ  Var_37    C5D  O5D  PN   O2N    53.25  30.0  2
 9JJ  Var_38    H2   C5B  O5B  PA     99.72  30.0  1
 9JJ  Var_39    H3   C5B  O5B  PA    -18.76  30.0  1
 9JJ  Var_40    H15  C5D  O5D  PN     52.99  30.0  2
 9JJ  Var_41    H16  C5D  O5D  PN    -66.96  30.0  2

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
 9JJ  chir_02  C4B  O4B  C3B  C5B  negativ
 9JJ  chir_03  C3B  O3B  C4B  C2B  positiv
 9JJ  chir_04  C2B  O2B  C3B  C1B  positiv
 9JJ  chir_05  C1B  O4B  N9A  C2B  negativ
 9JJ  chir_07  C4D  O4D  C3D  C5D  negativ
 9JJ  chir_08  C3D  O3D  C4D  C2D  positiv
 9JJ  chir_09  C2D  O2D  C3D  C1D  positiv
 9JJ  chir_10  C1D  O4D  N1N  C2D  negativ
 9JJ  chir_11  B1   O2   O2D  C5   positiv
 9JJ  chir_12  PA   O3   O2A  O1A  both
 9JJ  chir_13  PN   O1N  O2N  O5D  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
 9JJ  plan-1  B1   0.020
 9JJ  plan-1  C3   0.020
 9JJ  plan-1  C4   0.020
 9JJ  plan-1  C5   0.020
 9JJ  plan-1  C12  0.020
 9JJ  plan-1  C13  0.020
 9JJ  plan-1  C14  0.020
 9JJ  plan-1  C15  0.020
 9JJ  plan-1  O16  0.020
 9JJ  plan-1  H30  0.020
 9JJ  plan-1  H31  0.020
 9JJ  plan-1  H32  0.020
 9JJ  plan-2  C1D  0.020
 9JJ  plan-2  N1N  0.020
 9JJ  plan-2  C2N  0.020
 9JJ  plan-2  C3N  0.020
 9JJ  plan-2  C7N  0.020
 9JJ  plan-2  C4N  0.020
 9JJ  plan-2  C5N  0.020
 9JJ  plan-2  C6N  0.020
 9JJ  plan-2  H22  0.020
 9JJ  plan-2  H25  0.020
 9JJ  plan-2  H26  0.020
 9JJ  plan-2  H27  0.020
 9JJ  plan-3  O16  0.020
 9JJ  plan-3  C17  0.020
 9JJ  plan-3  C18  0.020
 9JJ  plan-3  C19  0.020
 9JJ  plan-3  C20  0.020
 9JJ  plan-3  C21  0.020
 9JJ  plan-3  C22  0.020
 9JJ  plan-3  C23  0.020
 9JJ  plan-3  H33  0.020
 9JJ  plan-3  H34  0.020
 9JJ  plan-3  H35  0.020
 9JJ  plan-3  H36  0.020
 9JJ  plan-4  C1B  0.020
 9JJ  plan-4  N9A  0.020
 9JJ  plan-4  C8A  0.020
 9JJ  plan-4  N7A  0.020
 9JJ  plan-4  C5A  0.020
 9JJ  plan-4  C6A  0.020
 9JJ  plan-4  N6A  0.020
 9JJ  plan-4  N1A  0.020
 9JJ  plan-4  C2A  0.020
 9JJ  plan-4  N3A  0.020
 9JJ  plan-4  C4A  0.020
 9JJ  plan-4  H10  0.020
 9JJ  plan-4  H13  0.020
 9JJ  plan-5  C6A  0.020
 9JJ  plan-5  N6A  0.020
 9JJ  plan-5  H11  0.020
 9JJ  plan-5  H12  0.020
 9JJ  plan-6  C3N  0.020
 9JJ  plan-6  C7N  0.020
 9JJ  plan-6  O7N  0.020
 9JJ  plan-6  N7N  0.020
 9JJ  plan-6  H23  0.020
 9JJ  plan-6  H24  0.020

