# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 11:07:03 2022
#   Inital geometry file: a 274 line input string
#   Ligand name: cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCNC(=O)c1cc(ccn1)c2n[nH]c3ccc(NC(=O)[C@@H]4CCN(C4)CC(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8
#
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
 F0E  F0E  'cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate'  ligand  117  62  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F0E
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
 F0E  C10  C  CH2   0  -0.457   12.8047  -5.6743  -1.3425
 F0E  C11  C  CH2   0  -0.453   13.7570  -6.8539  -1.5064
 F0E  C12  C  CH2   0  -0.424   15.2439  -6.5842  -1.3104
 F0E  C13  C  CH2   0  -0.458   15.6937  -6.1479   0.0864
 F0E  C14  C  CH2   0  -0.435   15.0878  -6.9461   1.2505
 F0E  C15  C  CH2   0  -0.446   13.9171  -6.2783   1.9700
 F0E  C16  C  CH2   0  -0.477   12.6182  -6.0435   1.1991
 F0E  O01  O  O     0  -0.489   -5.6059   0.5413   1.7447
 F0E  C02  C  C     0   0.549   -6.0770   0.3508   0.6343
 F0E  C03  C  CH2   0  -0.425   -5.7708   1.2864  -0.5293
 F0E  N04  N  NT    0  -0.412   -4.9663   2.4078  -0.1355
 F0E  C05  C  CH2   0  -0.283   -5.6713   3.4405   0.6012
 F0E  C06  C  CH2   0  -0.451   -4.6588   4.5749   0.6416
 F0E  C07  C  CH1   0  -0.430   -3.9239   4.4529  -0.7214
 F0E  C08  C  CH2   0  -0.263   -4.3821   3.0991  -1.2741
 F0E  C09  C  C     0   0.556   -2.4273   4.5501  -0.5122
 F0E  O0A  O  O     0  -0.461   -1.7105   3.5750  -0.3743
 F0E  C0C  C  CR6   0   0.384   -0.6923   6.3013  -0.1575
 F0E  C0D  C  CR16  0  -0.356   -0.5836   7.7036   0.0300
 F0E  C0E  C  CR16  0  -0.279    0.6132   8.3161   0.2945
 F0E  C0F  C  CR56  0   0.408    1.7388   7.4935   0.3878
 F0E  N0G  N  NR15  0  -0.532    3.0454   7.7717   0.6139
 F0E  N0H  N  N     0  -0.239    3.7990   6.6875   0.6075
 F0E  C0I  C  CR5   0   0.210    3.0065   5.6587   0.3806
 F0E  C0J  C  CR6   0   0.183    3.5653   4.3119   0.3122
 F0E  C0K  C  CR16  0  -0.406    2.7990   3.1769   0.5617
 F0E  C0L  C  CR16  0  -0.050    3.3961   1.9270   0.4839
 F0E  N0M  N  N     0  -0.441    4.6722   1.7485   0.1864
 F0E  C0N  C  CR6   0   0.122    5.4129   2.8295  -0.0444
 F0E  C0O  C  CR16  0  -0.342    4.9131   4.1178   0.0045
 F0E  C0P  C  C     0   0.545    6.8638   2.6152  -0.3790
 F0E  O0Q  O  O     0  -0.488    7.6058   3.5592  -0.6185
 F0E  N0R  N  NH1   0  -0.655    7.2515   1.3390  -0.3839
 F0E  C0S  C  CH2   0  -0.238    8.6018   0.9288  -0.6952
 F0E  C0T  C  CH2   0  -0.525    8.8202  -0.5214  -0.2964
 F0E  C0U  C  CH2   0  -0.232   10.2259  -0.9767  -0.6507
 F0E  N0V  N  NH1   0  -0.673   10.4174  -2.3514  -0.2444
 F0E  O0X  O  O     0  -0.528   12.6129  -2.4348  -0.7862
 F0E  O0Y  O  O2    0  -0.506   11.5417  -4.2212   0.0966
 F0E  C0Z  C  CH1   0   0.067   12.7285  -5.0427   0.0460
 F0E  C17  C  CR56  0  -0.063    1.6571   6.1037   0.2236
 F0E  C18  C  CR16  0  -0.444    0.4266   5.4953  -0.0672
 F0E  N19  N  NT    0  -0.466   -6.8853  -0.6982   0.3639
 F0E  C1A  C  CH2   0  -0.307   -7.2483  -1.6630   1.3802
 F0E  C1B  C  CH2   0  -0.307   -8.7582  -1.8140   1.4784
 F0E  N1C  N  NT    0  -0.525   -9.3357  -2.1198   0.1835
 F0E  C1D  C  CH2   0  -0.295   -8.9451  -1.1667  -0.8439
 F0E  C1E  C  CH2   0  -0.323   -7.4347  -1.0428  -0.9305
 F0E  C1F  C  CR6   0   0.390  -10.5924  -2.6934   0.1252
 F0E  C1G  C  CR16  0  -0.348  -11.3419  -2.9726   1.2804
 F0E  C1H  C  CR16  0  -0.268  -12.5739  -3.5959   1.2041
 F0E  C1I  C  CR6   0  -0.041  -13.1345  -3.9612  -0.0181
 F0E  C1J  C  CR16  0  -0.266  -12.3987  -3.6732  -1.1705
 F0E  C1K  C  CR16  0  -0.325  -11.1663  -3.0595  -1.1068
 F0E  C1L  C  CR6   0   0.390  -14.4450  -4.6222  -0.0940
 F0E  N1M  N  N     0  -0.428  -15.0738  -4.8888   1.0510
 F0E  C1N  C  CR16  0  -0.015  -16.2509  -5.4894   0.9748
 F0E  C1O  C  CR16  0  -0.363  -16.8288  -5.8398  -0.2342
 F0E  C1P  C  CR16  0  -0.015  -16.0992  -5.5176  -1.3661
 F0E  N1Q  N  N     0  -0.428  -14.9218  -4.9155  -1.3037
 F0E  H2H  H  HCH2  0   0.229   13.0550  -4.8991  -2.0727
 F0E  H2G  H  HCH2  0   0.230   11.7995  -6.0269  -1.5944
 F0E  H2J  H  HCH2  0   0.220   13.4401  -7.6750  -0.8580
 F0E  H2I  H  HCH2  0   0.237   13.6206  -7.2331  -2.5227
 F0E  H2L  H  HCH2  0   0.220   15.7747  -7.5064  -1.5661
 F0E  H2K  H  HCH2  0   0.217   15.5757  -5.8376  -2.0386
 F0E  H2M  H  HCH2  0   0.235   16.7818  -6.2432   0.1175
 F0E  H1   H  HCH2  0   0.220   15.5038  -5.0809   0.2328
 F0E  H2N  H  HCH2  0   0.218   14.7960  -7.9456   0.9126
 F0E  H2   H  HCH2  0   0.230   15.8631  -7.1099   2.0030
 F0E  H2P  H  HCH2  0   0.230   13.6693  -6.8830   2.8466
 F0E  H2O  H  HCH2  0   0.217   14.2578  -5.3142   2.3635
 F0E  H2R  H  HCH2  0   0.232   12.2023  -6.9940   0.8515
 F0E  H2Q  H  HCH2  0   0.248   11.8965  -5.6498   1.9187
 F0E  H1S  H  HCH2  0   0.283   -5.2266   0.7124  -1.2865
 F0E  H1R  H  HCH2  0   0.234   -6.7113   1.6078  -1.0091
 F0E  H1T  H  HCH2  0   0.197   -6.5866   3.7599   0.0739
 F0E  H1U  H  HCH2  0   0.246   -5.9605   3.1011   1.5946
 F0E  H1W  H  HCH2  0   0.253   -5.1241   5.5506   0.7712
 F0E  H1V  H  HCH2  0   0.249   -3.9688   4.4267   1.4743
 F0E  H1X  H  HCH1  0   0.286   -4.2471   5.2531  -1.3905
 F0E  H1Z  H  HCH2  0   0.245   -3.5729   2.5129  -1.7114
 F0E  H1Y  H  HCH2  0   0.209   -5.1247   3.2762  -2.0677
 F0E  H20  H  HNH1  0   0.417   -2.6739   6.5490  -0.5768
 F0E  H21  H  HCR6  0   0.279   -1.4769   8.3121  -0.0441
 F0E  H22  H  HCR6  0   0.281    0.6750   9.3883   0.4207
 F0E  H23  H  HNR5  0   0.424    3.4642   8.6706   0.7925
 F0E  H24  H  HCR6  0   0.268    1.7569   3.2425   0.8391
 F0E  H25  H  HCR6  0   0.275    2.8108   1.0358   0.6772
 F0E  H26  H  HCR6  0   0.269    5.5583   4.9596  -0.2018
 F0E  H27  H  HNH1  0   0.406    6.5447   0.6389  -0.2099
 F0E  H28  H  HCH2  0   0.239    8.8016   1.0577  -1.7638
 F0E  H29  H  HCH2  0   0.242    9.3047   1.5714  -0.1611
 F0E  H2A  H  HCH2  0   0.252    8.6556  -0.6345   0.7788
 F0E  H2B  H  HCH2  0   0.248    8.0903  -1.1571  -0.8071
 F0E  H2C  H  HCH2  0   0.234   10.3887  -0.8679  -1.7273
 F0E  H2D  H  HCH2  0   0.235   10.9565  -0.3362  -0.1501
 F0E  H2E  H  HNH1  0   0.400    9.6283  -2.8702   0.1061
 F0E  H2F  H  HCH1  0   0.234   13.5889  -4.3916   0.2118
 F0E  H2S  H  HCR6  0   0.274    0.3525   4.4342  -0.2309
 F0E  H2U  H  HCH2  0   0.247   -6.8027  -2.6315   1.1295
 F0E  H2T  H  HCH2  0   0.272   -6.8557  -1.3533   2.3446
 F0E  H2W  H  HCH2  0   0.263   -8.9502  -2.6328   2.1706
 F0E  H2V  H  HCH2  0   0.230   -9.1957  -0.9029   1.9111
 F0E  H2Y  H  HCH2  0   0.268   -9.3080  -1.4809  -1.8181
 F0E  H2X  H  HCH2  0   0.233   -9.3770  -0.1780  -0.6354
 F0E  H30  H  HCH2  0   0.281   -7.1896  -0.2988  -1.6826
 F0E  H2Z  H  HCH2  0   0.254   -7.0057  -1.9943  -1.2610
 F0E  H31  H  HCR6  0   0.270  -10.9800  -2.6937   2.2591
 F0E  H32  H  HCR6  0   0.251  -13.1153  -3.7879   2.1207
 F0E  H33  H  HCR6  0   0.252  -12.7955  -3.9431  -2.1398
 F0E  H34  H  HCR6  0   0.265  -10.6383  -2.8895  -2.0346
 F0E  H35  H  HCR6  0   0.274  -16.7524  -5.6993   1.9130
 F0E  H36  H  HCR6  0   0.283  -17.7875  -6.3335  -0.2906
 F0E  H37  H  HCR6  0   0.274  -16.4753  -5.7508  -2.3560
 F0E  C0W  C  C     0   0.752   11.6081  -2.9643  -0.3499
 F0E  N0B  N  NH1   0  -0.748   -1.9786   5.8301  -0.4445

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
 F0E  N0M  C0L  aromatic  1.323  0.020  1.323
 F0E  N0M  C0N  aromatic  1.331  0.020  1.331
 F0E  C0L  C0K  aromatic  1.387  0.020  1.387
 F0E  O0Q  C0P  double    1.224  0.020  1.224
 F0E  C0P  C0N  single    1.504  0.020  1.504
 F0E  C0P  N0R  single    1.334  0.020  1.334
 F0E  C0N  C0O  aromatic  1.383  0.020  1.383
 F0E  C0K  C0J  aromatic  1.392  0.020  1.392
 F0E  C0S  N0R  single    1.445  0.020  1.445
 F0E  C0S  C0T  single    1.520  0.020  1.520
 F0E  C15  C16  single    1.529  0.020  1.529
 F0E  C15  C14  single    1.528  0.020  1.528
 F0E  C0U  C0T  single    1.519  0.020  1.519
 F0E  C0U  N0V  single    1.446  0.020  1.446
 F0E  C0O  C0J  aromatic  1.396  0.020  1.396
 F0E  C16  C0Z  single    1.531  0.020  1.531
 F0E  C0J  C0I  single    1.460  0.020  1.460
 F0E  C14  C13  single    1.536  0.020  1.536
 F0E  C0I  N0H  aromatic  1.318  0.020  1.318
 F0E  C0I  C17  aromatic  1.430  0.020  1.430
 F0E  N0V  C0W  single    1.343  0.020  1.343
 F0E  C13  C12  single    1.531  0.020  1.531
 F0E  N0H  N0G  aromatic  1.320  0.020  1.320
 F0E  C0Z  O0Y  single    1.444  0.020  1.444
 F0E  C0Z  C10  single    1.527  0.020  1.527
 F0E  O0Y  C0W  single    1.336  0.020  1.336
 F0E  C17  C18  aromatic  1.403  0.020  1.403
 F0E  C17  C0F  aromatic  1.402  0.020  1.402
 F0E  C18  C0C  aromatic  1.382  0.020  1.382
 F0E  C0W  O0X  double    1.217  0.020  1.217
 F0E  N0G  C0F  aromatic  1.355  0.020  1.355
 F0E  C0F  C0E  aromatic  1.397  0.020  1.397
 F0E  N0B  C0C  single    1.400  0.020  1.400
 F0E  N0B  C09  single    1.358  0.020  1.358
 F0E  C0C  C0D  aromatic  1.419  0.020  1.419
 F0E  C12  C11  single    1.524  0.020  1.524
 F0E  C10  C11  single    1.525  0.020  1.525
 F0E  C07  C09  single    1.514  0.020  1.514
 F0E  C07  C08  single    1.532  0.020  1.532
 F0E  C07  C06  single    1.553  0.020  1.553
 F0E  C09  O0A  double    1.218  0.020  1.218
 F0E  C08  N04  single    1.455  0.020  1.455
 F0E  C0E  C0D  aromatic  1.370  0.020  1.370
 F0E  C06  C05  single    1.521  0.020  1.521
 F0E  N04  C05  single    1.451  0.020  1.451
 F0E  N04  C03  single    1.435  0.020  1.435
 F0E  C03  C02  single    1.524  0.020  1.524
 F0E  C1E  C1D  single    1.518  0.020  1.518
 F0E  C1E  N19  single    1.448  0.020  1.448
 F0E  C1D  N1C  single    1.455  0.020  1.455
 F0E  C02  N19  single    1.352  0.020  1.352
 F0E  C02  O01  double    1.221  0.020  1.221
 F0E  N19  C1A  single    1.448  0.020  1.448
 F0E  C1G  C1H  aromatic  1.383  0.020  1.383
 F0E  C1G  C1F  aromatic  1.405  0.020  1.405
 F0E  C1H  C1I  aromatic  1.393  0.020  1.393
 F0E  N1C  C1F  single    1.383  0.020  1.383
 F0E  N1C  C1B  single    1.450  0.020  1.450
 F0E  C1F  C1K  aromatic  1.408  0.020  1.408
 F0E  N1M  C1N  aromatic  1.324  0.020  1.324
 F0E  N1M  C1L  aromatic  1.333  0.020  1.333
 F0E  C1A  C1B  single    1.521  0.020  1.521
 F0E  C1N  C1O  aromatic  1.385  0.020  1.385
 F0E  C1I  C1L  single    1.470  0.020  1.470
 F0E  C1I  C1J  aromatic  1.397  0.020  1.397
 F0E  C1L  N1Q  aromatic  1.333  0.020  1.333
 F0E  C1K  C1J  aromatic  1.378  0.020  1.378
 F0E  C1O  C1P  aromatic  1.385  0.020  1.385
 F0E  N1Q  C1P  aromatic  1.324  0.020  1.324
 F0E  C10  H2H  single    0.970  0.020  1.090
 F0E  C10  H2G  single    0.970  0.020  1.090
 F0E  C11  H2J  single    0.970  0.020  1.090
 F0E  C11  H2I  single    0.970  0.020  1.090
 F0E  C12  H2L  single    0.970  0.020  1.090
 F0E  C12  H2K  single    0.970  0.020  1.090
 F0E  C13  H2M  single    0.970  0.020  1.090
 F0E  C13  H1   single    0.970  0.020  1.090
 F0E  C14  H2N  single    0.970  0.020  1.090
 F0E  C14  H2   single    0.970  0.020  1.090
 F0E  C15  H2P  single    0.970  0.020  1.090
 F0E  C15  H2O  single    0.970  0.020  1.090
 F0E  C16  H2R  single    0.970  0.020  1.090
 F0E  C16  H2Q  single    0.970  0.020  1.090
 F0E  C03  H1S  single    0.970  0.020  1.090
 F0E  C03  H1R  single    0.970  0.020  1.090
 F0E  C05  H1T  single    0.970  0.020  1.090
 F0E  C05  H1U  single    0.970  0.020  1.090
 F0E  C06  H1W  single    0.970  0.020  1.090
 F0E  C06  H1V  single    0.970  0.020  1.090
 F0E  C07  H1X  single    0.970  0.020  1.090
 F0E  C08  H1Z  single    0.970  0.020  1.090
 F0E  C08  H1Y  single    0.970  0.020  1.090
 F0E  N0B  H20  single    0.860  0.020  1.020
 F0E  C0D  H21  single    0.930  0.020  1.080
 F0E  C0E  H22  single    0.930  0.020  1.080
 F0E  N0G  H23  single    0.860  0.020  1.020
 F0E  C0K  H24  single    0.930  0.020  1.080
 F0E  C0L  H25  single    0.930  0.020  1.080
 F0E  C0O  H26  single    0.930  0.020  1.080
 F0E  N0R  H27  single    0.860  0.020  1.020
 F0E  C0S  H28  single    0.970  0.020  1.090
 F0E  C0S  H29  single    0.970  0.020  1.090
 F0E  C0T  H2A  single    0.970  0.020  1.090
 F0E  C0T  H2B  single    0.970  0.020  1.090
 F0E  C0U  H2C  single    0.970  0.020  1.090
 F0E  C0U  H2D  single    0.970  0.020  1.090
 F0E  N0V  H2E  single    0.860  0.020  1.020
 F0E  C0Z  H2F  single    0.970  0.020  1.090
 F0E  C18  H2S  single    0.930  0.020  1.080
 F0E  C1A  H2U  single    0.970  0.020  1.090
 F0E  C1A  H2T  single    0.970  0.020  1.090
 F0E  C1B  H2W  single    0.970  0.020  1.090
 F0E  C1B  H2V  single    0.970  0.020  1.090
 F0E  C1D  H2Y  single    0.970  0.020  1.090
 F0E  C1D  H2X  single    0.970  0.020  1.090
 F0E  C1E  H30  single    0.970  0.020  1.090
 F0E  C1E  H2Z  single    0.970  0.020  1.090
 F0E  C1G  H31  single    0.930  0.020  1.080
 F0E  C1H  H32  single    0.930  0.020  1.080
 F0E  C1J  H33  single    0.930  0.020  1.080
 F0E  C1K  H34  single    0.930  0.020  1.080
 F0E  C1N  H35  single    0.930  0.020  1.080
 F0E  C1O  H36  single    0.930  0.020  1.080
 F0E  C1P  H37  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
 F0E  H2G  C10  H2H  106.55  3.000
 F0E  H2G  C10  C0Z  107.25  3.000
 F0E  H2H  C10  C0Z  108.98  3.000
 F0E  H2G  C10  C11  107.44  3.000
 F0E  H2H  C10  C11  109.48  3.000
 F0E  C0Z  C10  C11  116.67  3.000
 F0E  H2I  C11  H2J  104.75  3.000
 F0E  H2I  C11  C12  107.62  3.000
 F0E  H2J  C11  C12  109.85  3.000
 F0E  H2I  C11  C10  106.87  3.000
 F0E  H2J  C11  C10  109.64  3.000
 F0E  C12  C11  C10  117.30  3.000
 F0E  H2K  C12  H2L  105.80  3.000
 F0E  H2K  C12  C13  108.88  3.000
 F0E  H2L  C12  C13  108.11  3.000
 F0E  H2K  C12  C11  109.33  3.000
 F0E  H2L  C12  C11  107.10  3.000
 F0E  C13  C12  C11  117.03  3.000
 F0E  H1   C13  H2M  104.73  3.000
 F0E  H1   C13  C14  109.70  3.000
 F0E  H2M  C13  C14  109.02  3.000
 F0E  H1   C13  C12  110.43  3.000
 F0E  H2M  C13  C12  107.08  3.000
 F0E  C14  C13  C12  115.31  3.000
 F0E  H2   C14  H2N  105.35  3.000
 F0E  H2   C14  C15  106.55  3.000
 F0E  H2N  C14  C15  109.89  3.000
 F0E  H2   C14  C13  108.66  3.000
 F0E  H2N  C14  C13  110.23  3.000
 F0E  C15  C14  C13  115.60  3.000
 F0E  H2O  C15  H2P  105.62  3.000
 F0E  H2O  C15  C16  108.07  3.000
 F0E  H2P  C15  C16  107.26  3.000
 F0E  H2O  C15  C14  108.39  3.000
 F0E  H2P  C15  C14  108.03  3.000
 F0E  C16  C15  C14  118.74  3.000
 F0E  H2Q  C16  H2R  105.73  3.000
 F0E  H2Q  C16  C0Z  107.95  3.000
 F0E  H2R  C16  C0Z  110.85  3.000
 F0E  H2Q  C16  C15  106.53  3.000
 F0E  H2R  C16  C15  110.47  3.000
 F0E  C0Z  C16  C15  114.78  3.000
 F0E  N19  C02  C03  116.35  3.000
 F0E  N19  C02  O01  122.26  3.000
 F0E  C03  C02  O01  121.39  3.000
 F0E  H1R  C03  H1S  105.99  3.000
 F0E  H1R  C03  N04  111.68  3.000
 F0E  H1S  C03  N04  108.71  3.000
 F0E  H1R  C03  C02  109.84  3.000
 F0E  H1S  C03  C02  107.82  3.000
 F0E  N04  C03  C02  112.51  3.000
 F0E  C08  N04  C05  104.73  3.000
 F0E  C05  N04  C03  115.02  3.000
 F0E  C08  N04  C03  112.44  3.000
 F0E  H1U  C05  H1T  107.81  3.000
 F0E  H1U  C05  C06  112.65  3.000
 F0E  H1T  C05  C06  110.42  3.000
 F0E  H1U  C05  N04  111.73  3.000
 F0E  H1T  C05  N04  111.49  3.000
 F0E  C06  C05  N04  102.76  3.000
 F0E  H1V  C06  H1W  107.52  3.000
 F0E  H1V  C06  C07  111.07  3.000
 F0E  H1W  C06  C07  112.15  3.000
 F0E  H1V  C06  C05  109.87  3.000
 F0E  H1W  C06  C05  112.77  3.000
 F0E  C07  C06  C05  103.48  3.000
 F0E  H1X  C07  C09  109.28  3.000
 F0E  H1X  C07  C08  109.75  3.000
 F0E  C09  C07  C08  113.71  3.000
 F0E  H1X  C07  C06  109.88  3.000
 F0E  C08  C07  C06  104.14  3.000
 F0E  C09  C07  C06  109.96  3.000
 F0E  H1Y  C08  H1Z  107.32  3.000
 F0E  H1Y  C08  C07  108.64  3.000
 F0E  H1Z  C08  C07  113.43  3.000
 F0E  H1Y  C08  N04  111.70  3.000
 F0E  H1Z  C08  N04  110.88  3.000
 F0E  C07  C08  N04  104.93  3.000
 F0E  N0B  C09  O0A  123.67  3.000
 F0E  O0A  C09  C07  123.09  3.000
 F0E  N0B  C09  C07  113.20  3.000
 F0E  C18  C0C  C0D  120.38  3.000
 F0E  C0D  C0C  N0B  115.48  3.000
 F0E  C18  C0C  N0B  124.14  3.000
 F0E  H21  C0D  C0E  118.84  3.000
 F0E  H21  C0D  C0C  118.87  3.000
 F0E  C0E  C0D  C0C  122.29  3.000
 F0E  H22  C0E  C0F  122.00  3.000
 F0E  H22  C0E  C0D  121.05  3.000
 F0E  C0F  C0E  C0D  116.96  3.000
 F0E  C17  C0F  N0G  106.22  3.000
 F0E  N0G  C0F  C0E  131.85  3.000
 F0E  C17  C0F  C0E  121.93  3.000
 F0E  H23  N0G  N0H  119.74  3.000
 F0E  H23  N0G  C0F  127.85  3.000
 F0E  N0H  N0G  C0F  112.40  3.000
 F0E  C0I  N0H  N0G  107.37  3.000
 F0E  C17  C0I  C0J  130.05  3.000
 F0E  C17  C0I  N0H  110.09  3.000
 F0E  C0J  C0I  N0H  119.87  3.000
 F0E  C0O  C0J  C0K  117.24  3.000
 F0E  C0O  C0J  C0I  120.54  3.000
 F0E  C0K  C0J  C0I  122.22  3.000
 F0E  H24  C0K  C0L  118.95  3.000
 F0E  H24  C0K  C0J  121.84  3.000
 F0E  C0L  C0K  C0J  119.18  3.000
 F0E  H25  C0L  N0M  116.77  3.000
 F0E  H25  C0L  C0K  119.90  3.000
 F0E  N0M  C0L  C0K  123.33  3.000
 F0E  C0N  N0M  C0L  117.81  3.000
 F0E  C0P  C0N  C0O  119.29  3.000
 F0E  C0O  C0N  N0M  123.34  3.000
 F0E  C0P  C0N  N0M  117.37  3.000
 F0E  H26  C0O  C0N  120.21  3.000
 F0E  H26  C0O  C0J  120.69  3.000
 F0E  C0N  C0O  C0J  119.10  3.000
 F0E  N0R  C0P  O0Q  124.11  3.000
 F0E  N0R  C0P  C0N  114.68  3.000
 F0E  O0Q  C0P  C0N  121.21  3.000
 F0E  H27  N0R  C0S  119.62  3.000
 F0E  H27  N0R  C0P  117.33  3.000
 F0E  C0S  N0R  C0P  122.96  3.000
 F0E  H29  C0S  H28  106.90  3.000
 F0E  H29  C0S  C0T  109.92  3.000
 F0E  H28  C0S  C0T  110.01  3.000
 F0E  H29  C0S  N0R  109.21  3.000
 F0E  H28  C0S  N0R  110.32  3.000
 F0E  C0T  C0S  N0R  110.40  3.000
 F0E  H2B  C0T  H2A  107.36  3.000
 F0E  H2B  C0T  C0U  109.52  3.000
 F0E  H2A  C0T  C0U  109.73  3.000
 F0E  H2B  C0T  C0S  109.63  3.000
 F0E  H2A  C0T  C0S  109.57  3.000
 F0E  C0U  C0T  C0S  110.96  3.000
 F0E  H2D  C0U  H2C  107.04  3.000
 F0E  H2D  C0U  N0V  109.87  3.000
 F0E  H2C  C0U  N0V  110.56  3.000
 F0E  H2D  C0U  C0T  109.64  3.000
 F0E  H2C  C0U  C0T  109.71  3.000
 F0E  N0V  C0U  C0T  109.99  3.000
 F0E  H2E  N0V  C0W  119.12  3.000
 F0E  H2E  N0V  C0U  118.92  3.000
 F0E  C0W  N0V  C0U  121.94  3.000
 F0E  C0Z  O0Y  C0W  118.86  3.000
 F0E  H2F  C0Z  O0Y  107.64  3.000
 F0E  H2F  C0Z  C16  109.41  3.000
 F0E  O0Y  C0Z  C16  106.63  3.000
 F0E  H2F  C0Z  C10  110.21  3.000
 F0E  O0Y  C0Z  C10  107.94  3.000
 F0E  C16  C0Z  C10  114.71  3.000
 F0E  C18  C17  C0I  135.69  3.000
 F0E  C18  C17  C0F  120.35  3.000
 F0E  C0I  C17  C0F  103.93  3.000
 F0E  H2S  C18  C17  121.29  3.000
 F0E  H2S  C18  C0C  120.62  3.000
 F0E  C17  C18  C0C  118.08  3.000
 F0E  C1E  N19  C1A  111.96  3.000
 F0E  C1A  N19  C02  121.79  3.000
 F0E  C1E  N19  C02  126.20  3.000
 F0E  H2T  C1A  H2U  107.96  3.000
 F0E  H2T  C1A  C1B  109.26  3.000
 F0E  H2U  C1A  C1B  109.33  3.000
 F0E  H2T  C1A  N19  110.03  3.000
 F0E  H2U  C1A  N19  109.07  3.000
 F0E  C1B  C1A  N19  111.13  3.000
 F0E  H2V  C1B  H2W  107.62  3.000
 F0E  H2V  C1B  N1C  111.56  3.000
 F0E  H2W  C1B  N1C  109.80  3.000
 F0E  H2V  C1B  C1A  109.78  3.000
 F0E  H2W  C1B  C1A  106.90  3.000
 F0E  N1C  C1B  C1A  111.02  3.000
 F0E  C1F  N1C  C1D  119.08  3.000
 F0E  C1F  N1C  C1B  119.14  3.000
 F0E  C1D  N1C  C1B  112.67  3.000
 F0E  H2X  C1D  H2Y  107.40  3.000
 F0E  H2X  C1D  C1E  109.18  3.000
 F0E  H2Y  C1D  C1E  107.76  3.000
 F0E  H2X  C1D  N1C  110.48  3.000
 F0E  H2Y  C1D  N1C  110.75  3.000
 F0E  C1E  C1D  N1C  111.16  3.000
 F0E  H2Z  C1E  H30  107.33  3.000
 F0E  H2Z  C1E  C1D  109.64  3.000
 F0E  H30  C1E  C1D  108.66  3.000
 F0E  H2Z  C1E  N19  109.15  3.000
 F0E  H30  C1E  N19  111.75  3.000
 F0E  C1D  C1E  N19  110.24  3.000
 F0E  C1K  C1F  C1G  116.77  3.000
 F0E  C1K  C1F  N1C  121.03  3.000
 F0E  C1G  C1F  N1C  122.18  3.000
 F0E  H31  C1G  C1H  117.70  3.000
 F0E  H31  C1G  C1F  120.99  3.000
 F0E  C1H  C1G  C1F  121.30  3.000
 F0E  H32  C1H  C1I  119.69  3.000
 F0E  H32  C1H  C1G  118.63  3.000
 F0E  C1I  C1H  C1G  121.67  3.000
 F0E  C1L  C1I  C1J  121.31  3.000
 F0E  C1J  C1I  C1H  117.23  3.000
 F0E  C1L  C1I  C1H  121.46  3.000
 F0E  H33  C1J  C1K  118.73  3.000
 F0E  H33  C1J  C1I  119.64  3.000
 F0E  C1K  C1J  C1I  121.63  3.000
 F0E  H34  C1K  C1J  117.84  3.000
 F0E  H34  C1K  C1F  120.75  3.000
 F0E  C1J  C1K  C1F  121.39  3.000
 F0E  N1Q  C1L  N1M  124.52  3.000
 F0E  N1Q  C1L  C1I  117.70  3.000
 F0E  N1M  C1L  C1I  117.78  3.000
 F0E  C1N  N1M  C1L  117.43  3.000
 F0E  H35  C1N  C1O  120.88  3.000
 F0E  H35  C1N  N1M  116.70  3.000
 F0E  C1O  C1N  N1M  122.42  3.000
 F0E  H36  C1O  C1P  122.11  3.000
 F0E  H36  C1O  C1N  122.12  3.000
 F0E  C1P  C1O  C1N  115.77  3.000
 F0E  H37  C1P  N1Q  116.71  3.000
 F0E  H37  C1P  C1O  120.89  3.000
 F0E  N1Q  C1P  C1O  122.40  3.000
 F0E  C1P  N1Q  C1L  117.45  3.000
 F0E  O0Y  C0W  O0X  124.79  3.000
 F0E  O0X  C0W  N0V  124.17  3.000
 F0E  O0Y  C0W  N0V  111.04  3.000
 F0E  H20  N0B  C0C  114.86  3.000
 F0E  H20  N0B  C09  115.94  3.000
 F0E  C0C  N0B  C09  129.14  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
 F0E  CONST_01  C0I  C17  C18  C0C   180.00   0.0  0
 F0E  CONST_02  C0F  C17  C18  C0C     0.00   0.0  0
 F0E  CONST_03  C0F  C0E  C0D  C0C     0.00   0.0  0
 F0E  CONST_04  C17  C18  C0C  C0D     0.00   0.0  0
 F0E  CONST_05  C17  C0F  C0E  C0D     0.00   0.0  0
 F0E  CONST_06  N0G  C0F  C0E  C0D   180.00   0.0  0
 F0E  CONST_07  C0I  C17  C0F  C0E   180.00   0.0  0
 F0E  CONST_08  C18  C17  C0F  C0E     0.00   0.0  0
 F0E  CONST_09  N0H  N0G  C0F  C0E   180.00   0.0  0
 F0E  CONST_10  C18  C0C  C0D  C0E     0.00   0.0  0
 F0E  CONST_11  C0J  C0I  C17  C0F   180.00   0.0  0
 F0E  CONST_12  N0H  C0I  C17  C0F     0.00   0.0  0
 F0E  CONST_13  C0I  N0H  N0G  C0F     0.00   0.0  0
 F0E  CONST_14  C0J  C0I  N0H  N0G   180.00   0.0  0
 F0E  CONST_15  C17  C0I  N0H  N0G     0.00   0.0  0
 F0E  CONST_16  C0I  C17  C0F  N0G     0.00   0.0  0
 F0E  CONST_17  C18  C17  C0F  N0G   180.00   0.0  0
 F0E  CONST_20  C18  C17  C0I  N0H   180.00   0.0  0
 F0E  CONST_21  C17  C0F  N0G  N0H     0.00   0.0  0
 F0E  CONST_22  C0L  C0K  C0J  C0I   180.00   0.0  0
 F0E  CONST_23  C0N  C0O  C0J  C0I   180.00   0.0  0
 F0E  CONST_24  N0M  C0L  C0K  C0J     0.00   0.0  0
 F0E  CONST_25  N0M  C0N  C0O  C0J     0.00   0.0  0
 F0E  CONST_26  C18  C17  C0I  C0J     0.00   0.0  0
 F0E  CONST_27  C0N  N0M  C0L  C0K     0.00   0.0  0
 F0E  CONST_28  C0N  C0O  C0J  C0K     0.00   0.0  0
 F0E  CONST_30  C0O  C0N  N0M  C0L     0.00   0.0  0
 F0E  CONST_31  C0O  C0J  C0K  C0L     0.00   0.0  0
 F0E  CONST_33  C1I  C1H  C1G  C1F     0.00   0.0  0
 F0E  CONST_34  C1I  C1J  C1K  C1F     0.00   0.0  0
 F0E  CONST_35  C1L  C1I  C1H  C1G   180.00   0.0  0
 F0E  CONST_36  C1J  C1I  C1H  C1G     0.00   0.0  0
 F0E  CONST_37  C1J  C1K  C1F  C1G     0.00   0.0  0
 F0E  CONST_38  C1K  C1F  C1G  C1H     0.00   0.0  0
 F0E  CONST_39  N1M  C1L  C1I  C1H     0.00   0.0  0
 F0E  CONST_40  N1Q  C1L  C1I  C1H   180.00   0.0  0
 F0E  CONST_41  C1K  C1J  C1I  C1H     0.00   0.0  0
 F0E  CONST_42  C1N  N1M  C1L  C1I   180.00   0.0  0
 F0E  CONST_43  C1P  N1Q  C1L  C1I   180.00   0.0  0
 F0E  CONST_44  N1M  C1L  C1I  C1J   180.00   0.0  0
 F0E  CONST_45  N1Q  C1L  C1I  C1J     0.00   0.0  0
 F0E  CONST_46  C1L  C1I  C1J  C1K   180.00   0.0  0
 F0E  CONST_47  C1O  C1N  N1M  C1L     0.00   0.0  0
 F0E  CONST_48  C1O  C1P  N1Q  C1L     0.00   0.0  0
 F0E  CONST_49  C1P  C1O  C1N  N1M     0.00   0.0  0
 F0E  CONST_50  C1P  N1Q  C1L  N1M     0.00   0.0  0
 F0E  CONST_51  N1Q  C1L  N1M  C1N     0.00   0.0  0
 F0E  CONST_52  N1Q  C1P  C1O  C1N     0.00   0.0  0
 F0E  CONST_53  C1H  C1G  C1F  N1C   180.00   0.0  0
 F0E  CONST_54  C1J  C1K  C1F  N1C   180.00   0.0  0
 F0E  CONST_55  C17  C18  C0C  N0B   180.00   0.0  0
 F0E  CONST_56  C0E  C0D  C0C  N0B   180.00   0.0  0
 F0E  CONST_57  C0P  C0N  C0O  C0J   180.00   0.0  0
 F0E  CONST_58  C0P  C0N  N0M  C0L   180.00   0.0  0
 F0E  CONST_59  H22  C0E  C0D  C0C   180.00   0.0  0
 F0E  CONST_60  H2S  C18  C0C  C0D   180.00   0.0  0
 F0E  CONST_61  H23  N0G  C0F  C0E     0.00   0.0  0
 F0E  CONST_62  H21  C0D  C0E  C0F   180.00   0.0  0
 F0E  CONST_63  H24  C0K  C0J  C0I     0.00   0.0  0
 F0E  CONST_64  H26  C0O  C0J  C0I     0.00   0.0  0
 F0E  CONST_65  H25  C0L  C0K  C0J   180.00   0.0  0
 F0E  CONST_66  H31  C1G  C1F  N1C     0.00   0.0  0
 F0E  CONST_67  H34  C1K  C1F  N1C     0.00   0.0  0
 F0E  CONST_68  H32  C1H  C1G  C1F   180.00   0.0  0
 F0E  CONST_69  H33  C1J  C1K  C1F   180.00   0.0  0
 F0E  CONST_70  H35  C1N  N1M  C1L   180.00   0.0  0
 F0E  CONST_71  H37  C1P  N1Q  C1L   180.00   0.0  0
 F0E  CONST_72  H36  C1O  C1N  N1M   180.00   0.0  0
 F0E  CONST_73  C1E  N19  C02  O01   180.00   0.0  0
 F0E  CONST_74  C1A  N19  C02  O01     0.00   0.0  0
 F0E  CONST_75  C1E  N19  C02  C03     0.00   0.0  0
 F0E  CONST_76  C1A  N19  C02  C03   180.00   0.0  0
 F0E  CONST_77  C0C  N0B  C09  C07   180.00   0.0  0
 F0E  CONST_78  C18  C0C  N0B  C09     0.00   0.0  0
 F0E  CONST_79  C0D  C0C  N0B  C09   180.00   0.0  0
 F0E  CONST_80  H20  N0B  C0C  C0D     0.00   0.0  0
 F0E  CONST_81  C0C  N0B  C09  O0A     0.00   0.0  0
 F0E  CONST_82  C0S  N0R  C0P  C0N   180.00   0.0  0
 F0E  CONST_83  H27  N0R  C0P  C0N     0.00   0.0  0
 F0E  CONST_84  C0S  N0R  C0P  O0Q     0.00   0.0  0
 F0E  Var_01    C07  C06  C05  N04    34.40  30.0  1
 F0E  Var_02    C07  C08  N04  C05    38.44  30.0  1
 F0E  Var_03    C08  N04  C05  C06   -45.84  30.0  1
 F0E  Var_04    N1C  C1D  C1E  N19   -55.28  30.0  1
 F0E  Var_05    N1C  C1B  C1A  N19    53.68  30.0  1
 F0E  Var_06    C1D  C1E  N19  C1A    57.05  30.0  1
 F0E  Var_07    C1D  N1C  C1B  C1A   -53.24  30.0  1
 F0E  Var_08    C1E  C1D  N1C  C1B    54.35  30.0  1
 F0E  Var_09    C1G  C1F  N1C  C1B     1.03  30.0  2
 F0E  Var_10    C1E  N19  C1A  C1B   -56.50  30.0  1
 F0E  Var_11    N19  C02  C03  N04   176.87  30.0  3
 F0E  Var_12    O0Q  C0P  C0N  N0M   179.19  30.0  2
 F0E  Var_13    C0T  C0S  N0R  C0P   166.33  30.0  1
 F0E  Var_14    C0U  C0T  C0S  N0R   178.56  30.0  3
 F0E  Var_15    N0V  C0U  C0T  C0S   179.14  30.0  1
 F0E  Var_16    C0W  N0V  C0U  C0T  -174.79  30.0  3
 F0E  Var_17    O0Y  C0W  N0V  C0U   179.47  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
 F0E  chir_01  C07  C09  C08  C06  negativ
 F0E  chir_02  C0Z  C16  O0Y  C10  positiv

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
 F0E  plan-1  C0N  0.020
 F0E  plan-1  C0P  0.020
 F0E  plan-1  O0Q  0.020
 F0E  plan-1  N0R  0.020
 F0E  plan-1  C0S  0.020
 F0E  plan-1  H27  0.020
 F0E  plan-2  N0V  0.020
 F0E  plan-2  O0X  0.020
 F0E  plan-2  O0Y  0.020
 F0E  plan-2  C0W  0.020
 F0E  plan-3  C0I  0.020
 F0E  plan-3  C0J  0.020
 F0E  plan-3  C0K  0.020
 F0E  plan-3  C0L  0.020
 F0E  plan-3  N0M  0.020
 F0E  plan-3  C0N  0.020
 F0E  plan-3  C0O  0.020
 F0E  plan-3  C0P  0.020
 F0E  plan-3  H24  0.020
 F0E  plan-3  H25  0.020
 F0E  plan-3  H26  0.020
 F0E  plan-4  N1C  0.020
 F0E  plan-4  C1F  0.020
 F0E  plan-4  C1G  0.020
 F0E  plan-4  C1H  0.020
 F0E  plan-4  C1I  0.020
 F0E  plan-4  C1J  0.020
 F0E  plan-4  C1K  0.020
 F0E  plan-4  C1L  0.020
 F0E  plan-4  H31  0.020
 F0E  plan-4  H32  0.020
 F0E  plan-4  H33  0.020
 F0E  plan-4  H34  0.020
 F0E  plan-5  C1I  0.020
 F0E  plan-5  C1L  0.020
 F0E  plan-5  N1M  0.020
 F0E  plan-5  C1N  0.020
 F0E  plan-5  C1O  0.020
 F0E  plan-5  C1P  0.020
 F0E  plan-5  N1Q  0.020
 F0E  plan-5  H35  0.020
 F0E  plan-5  H36  0.020
 F0E  plan-5  H37  0.020
 F0E  plan-6  C07  0.020
 F0E  plan-6  C09  0.020
 F0E  plan-6  O0A  0.020
 F0E  plan-6  C0C  0.020
 F0E  plan-6  H20  0.020
 F0E  plan-6  N0B  0.020
 F0E  plan-7  C0C  0.020
 F0E  plan-7  C0D  0.020
 F0E  plan-7  C0E  0.020
 F0E  plan-7  C0F  0.020
 F0E  plan-7  N0G  0.020
 F0E  plan-7  N0H  0.020
 F0E  plan-7  C0I  0.020
 F0E  plan-7  C0J  0.020
 F0E  plan-7  C17  0.020
 F0E  plan-7  C18  0.020
 F0E  plan-7  H21  0.020
 F0E  plan-7  H22  0.020
 F0E  plan-7  H23  0.020
 F0E  plan-7  H2S  0.020
 F0E  plan-7  N0B  0.020
 F0E  plan-8  O01  0.020
 F0E  plan-8  C02  0.020
 F0E  plan-8  C03  0.020
 F0E  plan-8  N19  0.020
 F0E  plan-8  C1A  0.020
 F0E  plan-8  C1E  0.020

