# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 07:43:52 2022
#   Inital geometry file: a 340 line input string
#   Ligand name: 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](CCCNC(NC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5ccc(cc5)C(O)=O
#
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
 063  063  '4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid'  ligand  144  76  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_063
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
 063  N1   N  NH1    0  -0.586  35.2769  21.7974  28.8498
 063  N2   N  NH1    0  -0.684  39.1133  22.8709  26.5633
 063  O3   O  O      0  -0.449  37.4671  22.7846  25.0419
 063  N4   N  N      0  -0.418  41.2452  23.7249  26.1749
 063  S5   S  S2     0   0.227  39.6717  24.0865  24.1795
 063  O6   O  O2     0  -0.504  37.3458  27.2510  26.9755
 063  O7   O  O2     0  -0.470  37.4879  27.7970  29.5793
 063  F8   F  F      0  -0.307  40.4939  30.4464  25.6827
 063  O9   O  O2     0  -0.477  40.1543  28.4021  30.4588
 063  O10  O  O      0  -0.586  47.1426  31.1962  27.1469
 063  O11  O  OC    -1  -0.587  47.6625  29.4594  25.8446
 063  N14  N  N      0  -0.552  43.9651  38.2100  33.7474
 063  N15  N  NH1    0  -0.729  42.2652  37.3257  32.3350
 063  N16  N  NH1    0  -0.690  41.6363  32.3636  31.9016
 063  C17  C  CH2    0  -0.334  35.9903  21.8391  30.1120
 063  C18  C  CT     0   0.009  35.8377  22.6430  27.7995
 063  C19  C  C      0   0.112  36.3010  24.0035  28.3224
 063  C20  C  C      0   0.052  36.4015  24.2661  29.6870
 063  C21  C  CH2    0  -0.511  36.0288  23.2323  30.7139
 063  C22  C  C1     0  -0.368  36.6331  25.0311  27.4346
 063  C23  C  C      0   0.220  37.0398  26.2665  27.8816
 063  C24  C  C      0   0.362  37.1270  26.5436  29.2519
 063  C25  C  C1     0  -0.423  36.8135  25.5239  30.1353
 063  C26  C  CH2    0  -0.546  37.0224  21.8284  27.2064
 063  C27  C  CH3    0  -0.664  34.7375  22.8189  26.7525
 063  C28  C  C      0   0.550  37.8549  22.5310  26.1696
 063  C29  C  CR5    0   0.299  40.0358  23.5069  25.7679
 063  C30  C  CR15   0  -0.020  41.9592  24.3844  25.2150
 063  C31  C  CR15   0  -0.510  41.2888  24.6720  24.0750
 063  C32  C  CR6    0   0.376  38.6583  27.5849  26.8446
 063  C33  C  CR16   0  -0.334  39.6973  26.7319  27.1950
 063  C34  C  CR16   0  -0.248  41.0046  27.1675  27.0583
 063  C35  C  CR6    0  -0.175  41.3201  28.4358  26.5789
 063  C36  C  CR6    0   0.527  40.2476  29.2299  26.1945
 063  C37  C  CR16   0  -0.482  38.9306  28.8405  26.3167
 063  C38  C  CR6    0   0.082  42.7196  28.9009  26.5190
 063  C39  C  CH2    0  -0.255  37.8461  28.1111  30.9150
 063  C40  C  CH2    0  -0.174  39.2533  27.6782  31.2593
 063  C41  C  CH2    0  -0.174  41.4791  27.9302  30.4766
 063  C42  C  CR16   0  -0.296  43.1159  30.0555  27.1931
 063  C43  C  CR16   0  -0.285  44.4432  30.4541  27.1882
 063  C44  C  CR6    0  -0.104  45.4127  29.7237  26.5051
 063  C45  C  CR16   0  -0.279  45.0120  28.5719  25.8334
 063  C46  C  CR16   0  -0.289  43.6870  28.1619  25.8411
 063  C47  C  C      0   0.392  46.8729  30.1671  26.4985
 063  C48  C  CH2    0  -0.341  42.2223  28.2559  31.7653
 063  N49  N  NH1    0  -0.614  42.2364  29.6729  32.0424
 063  C50  C  C      0   0.521  43.2508  30.4925  31.7305
 063  C51  C  CH1    0  -0.171  43.0194  31.9769  32.0426
 063  C52  C  CH2    0  -0.475  43.5407  32.2956  33.4483
 063  C53  C  CH2    0  -0.451  43.9604  33.7468  33.6653
 063  C54  C  CH2    0  -0.283  42.8260  34.7622  33.5942
 063  C55  C  C      0   0.657  43.1863  37.2332  33.3687
 063  O56  O  O2     0  -0.476  40.5547  36.6647  33.6115
 063  C57  C  CT     0   0.192  39.1911  36.2742  33.9606
 063  C58  C  CH3    0  -0.665  38.2680  37.4837  33.9250
 063  C59  C  CH3    0  -0.693  38.7017  35.1519  33.0590
 063  C60  C  CH3    0  -0.662  39.3375  35.7706  35.3900
 063  C61  C  C      0   0.741  40.9030  37.0899  32.4173
 063  O62  O  O      0  -0.472  40.1795  37.2997  31.4751
 063  O63  O  O2     0  -0.476  44.5066  40.3206  33.9408
 063  C64  C  CT     0   0.193  44.6646  41.7183  33.5881
 063  C65  C  CH3    0  -0.670  45.5479  41.8880  32.3572
 063  C66  C  CH3    0  -0.656  45.3715  42.3032  34.8059
 063  C67  C  CH3    0  -0.669  43.3101  42.3960  33.4124
 063  C68  C  C      0   0.665  43.9383  39.4256  33.1385
 063  O69  O  O      0  -0.516  43.5174  39.6906  32.0218
 063  O70  O  O2     0  -0.497  39.7411  32.5463  30.7836
 063  C71  C  CT     0   0.195  38.8740  32.7321  29.6304
 063  C72  C  CH3    0  -0.689  38.9652  31.5670  28.6514
 063  C73  C  CH3    0  -0.674  39.1820  34.0602  28.9513
 063  C74  C  CH3    0  -0.676  37.4826  32.7630  30.2490
 063  O76  O  O      0  -0.502  41.6812  32.2618  29.6457
 063  H1   H  HNH1   0   0.352  34.3131  22.0693  29.0095
 063  H3   H  HNH1   0   0.428  39.4298  22.6413  27.4953
 063  H5   H  HNH1   0   0.403  43.9420  36.0926  34.7849
 063  H6   H  HNH1   0   0.428  42.5105  38.0380  31.6533
 063  H7   H  HNH1   0   0.410  41.0551  32.4325  32.7238
 063  H8   H  HCH2   0   0.246  35.5132  21.1411  30.8015
 063  H9   H  HCH2   0   0.233  37.0085  21.4698  29.9653
 063  H10  H  HCH2   0   0.248  35.0439  23.4795  31.1247
 063  H11  H  HCH2   0   0.247  36.7251  23.2690  31.5556
 063  H12  H  H      0   0.263  36.5717  24.8888  26.3632
 063  H13  H  H      0   0.272  36.8715  25.6820  31.2050
 063  H14  H  HCH2   0   0.282  36.6036  20.9350  26.7381
 063  H15  H  HCH2   0   0.272  37.6614  21.4902  28.0232
 063  H16  H  HCH3   0   0.236  33.8970  23.3695  27.1793
 063  H17  H  HCH3   0   0.247  35.0723  23.3576  25.8701
 063  H18  H  HCH3   0   0.240  34.3781  21.8409  26.4292
 063  H19  H  HCR5   0   0.271  42.9922  24.6382  25.4059
 063  H20  H  HCR5   0   0.299  41.6507  25.1751  23.1927
 063  H21  H  HCR6   0   0.281  39.5041  25.7480  27.5991
 063  H22  H  HCR6   0   0.265  41.8082  26.5115  27.3663
 063  H23  H  HCR6   0   0.285  38.1305  29.5081  26.0229
 063  H24  H  HCH2   0   0.271  37.7647  29.1969  30.9882
 063  H25  H  HCH2   0   0.247  37.1418  27.6890  31.6364
 063  H26  H  HCH2   0   0.223  39.4045  27.8680  32.3303
 063  H27  H  HCH2   0   0.216  39.3750  26.5963  31.1079
 063  H28  H  HCH2   0   0.212  41.5161  26.8450  30.3092
 063  H29  H  HCH2   0   0.240  41.9866  28.4083  29.6360
 063  H30  H  HCR6   0   0.260  42.3900  30.6290  27.7557
 063  H31  H  HCR6   0   0.238  44.7316  31.3474  27.7265
 063  H32  H  HCR6   0   0.240  45.7481  27.9886  25.2960
 063  H33  H  HCR6   0   0.247  43.3974  27.2630  25.3093
 063  H34  H  HCH2   0   0.258  41.7739  27.7406  32.6171
 063  H35  H  HCH2   0   0.260  43.2466  27.8944  31.6824
 063  H36  H  HNH1   0   0.400  41.3780  30.0803  32.3767
 063  H37  H  HCH1   0   0.278  43.6229  32.5292  31.3181
 063  H38  H  HCH2   0   0.248  42.7981  31.9959  34.1945
 063  H39  H  HCH2   0   0.270  44.4205  31.6768  33.6322
 063  H40  H  HCH2   0   0.247  44.4259  33.8073  34.6535
 063  H41  H  HCH2   0   0.243  44.7331  34.0144  32.9400
 063  H42  H  HCH2   0   0.257  42.4361  34.8251  32.5804
 063  H43  H  HCH2   0   0.249  42.0034  34.4473  34.2421
 063  H44  H  HCH3   0   0.239  37.2973  37.1977  34.3308
 063  H45  H  HCH3   0   0.239  38.6583  38.2940  34.5424
 063  H46  H  HCH3   0   0.245  38.1082  37.8580  32.9160
 063  H47  H  HCH3   0   0.242  37.7767  34.7448  33.4691
 063  H48  H  HCH3   0   0.252  38.4926  35.4871  32.0455
 063  H49  H  HCH3   0   0.245  39.4266  34.3388  33.0134
 063  H50  H  HCH3   0   0.236  38.3630  35.4667  35.7707
 063  H51  H  HCH3   0   0.244  40.0013  34.9065  35.4409
 063  H52  H  HCH3   0   0.240  39.7274  36.5482  36.0478
 063  H53  H  HCH3   0   0.244  45.0616  41.5574  31.4428
 063  H54  H  HCH3   0   0.232  45.7937  42.9441  32.2399
 063  H55  H  HCH3   0   0.233  46.4869  41.3434  32.4714
 063  H56  H  HCH3   0   0.235  46.3426  41.8323  34.9673
 063  H57  H  HCH3   0   0.229  45.5378  43.3702  34.6598
 063  H58  H  HCH3   0   0.235  44.7741  42.1785  35.7103
 063  H59  H  HCH3   0   0.243  42.7799  42.0481  32.5289
 063  H60  H  HCH3   0   0.233  42.6770  42.2355  34.2867
 063  H61  H  HCH3   0   0.233  43.4600  43.4713  33.3081
 063  H62  H  HCH3   0   0.239  38.9143  30.6084  29.1684
 063  H63  H  HCH3   0   0.232  38.1150  31.6183  27.9705
 063  H64  H  HCH3   0   0.253  39.8714  31.5918  28.0536
 063  H65  H  HCH3   0   0.238  39.1421  34.8867  29.6627
 063  H66  H  HCH3   0   0.242  40.1591  34.0610  28.4711
 063  H67  H  HCH3   0   0.237  38.4343  34.2503  28.1806
 063  H68  H  HCH3   0   0.249  37.3861  33.5631  30.9841
 063  H69  H  HCH3   0   0.232  36.7390  32.9332  29.4709
 063  H70  H  HCH3   0   0.242  37.2463  31.8150  30.7359
 063  O12  O  O      0  -0.486  44.3224  30.1154  31.2805
 063  N13  N  NH1    0  -0.597  43.3098  36.0671  33.9974
 063  C75  C  C      0   0.773  41.0533  32.3842  30.6772

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
 063  C27  C18  single    1.529  0.020  1.529
 063  O3   C28  double    1.219  0.020  1.219
 063  C28  C26  single    1.504  0.020  1.504
 063  C28  N2   single    1.362  0.020  1.362
 063  C18  C26  single    1.555  0.020  1.555
 063  C18  N1   single    1.460  0.020  1.460
 063  C18  C19  single    1.529  0.020  1.529
 063  S5   C29  aromatic  1.730  0.020  1.730
 063  S5   C31  aromatic  1.723  0.020  1.723
 063  N1   C17  single    1.450  0.020  1.450
 063  C22  C19  aromatic  1.398  0.020  1.398
 063  C22  C23  aromatic  1.375  0.020  1.375
 063  C19  C20  aromatic  1.393  0.020  1.393
 063  O6   C23  single    1.373  0.020  1.373
 063  O6   C32  single    1.361  0.020  1.361
 063  N2   C29  single    1.374  0.020  1.374
 063  C37  C32  aromatic  1.389  0.020  1.389
 063  C37  C36  aromatic  1.379  0.020  1.379
 063  C29  N4   aromatic  1.294  0.020  1.294
 063  C31  C30  aromatic  1.353  0.020  1.353
 063  F8   C36  single    1.343  0.020  1.343
 063  C23  C24  aromatic  1.401  0.020  1.401
 063  C32  C33  aromatic  1.389  0.020  1.389
 063  C17  C21  single    1.518  0.020  1.518
 063  C36  C35  aromatic  1.389  0.020  1.389
 063  C20  C21  single    1.504  0.020  1.504
 063  C20  C25  aromatic  1.397  0.020  1.397
 063  N4   C30  aromatic  1.366  0.020  1.366
 063  C24  C25  aromatic  1.385  0.020  1.385
 063  C24  O7   single    1.345  0.020  1.345
 063  C33  C34  aromatic  1.385  0.020  1.385
 063  C35  C34  aromatic  1.392  0.020  1.392
 063  C35  C38  single    1.476  0.020  1.476
 063  O7   C39  single    1.418  0.020  1.418
 063  C38  C42  aromatic  1.394  0.020  1.394
 063  C38  C46  aromatic  1.393  0.020  1.393
 063  C42  C43  aromatic  1.386  0.020  1.386
 063  C46  C45  aromatic  1.387  0.020  1.387
 063  C39  C40  single    1.512  0.020  1.512
 063  C43  C44  aromatic  1.393  0.020  1.393
 063  C41  O9   single    1.407  0.020  1.407
 063  C41  C48  single    1.523  0.020  1.523
 063  O9   C40  single    1.406  0.020  1.406
 063  C45  C44  aromatic  1.392  0.020  1.392
 063  C66  C64  single    1.525  0.020  1.525
 063  C44  C47  single    1.526  0.020  1.526
 063  C67  C64  single    1.525  0.020  1.525
 063  C48  N49  single    1.444  0.020  1.444
 063  C47  O10  deloc     1.246  0.020  1.246
 063  C47  O11  deloc     1.246  0.020  1.246
 063  C64  C65  single    1.525  0.020  1.525
 063  C64  O63  single    1.450  0.020  1.450
 063  O76  C75  double    1.214  0.020  1.214
 063  O12  C50  double    1.222  0.020  1.222
 063  C72  C71  single    1.525  0.020  1.525
 063  C73  C71  single    1.523  0.020  1.523
 063  N49  C50  single    1.341  0.020  1.341
 063  C50  C51  single    1.534  0.020  1.534
 063  O63  C68  single    1.329  0.020  1.329
 063  C75  O70  single    1.326  0.020  1.326
 063  C75  N16  single    1.356  0.020  1.356
 063  C71  O70  single    1.455  0.020  1.455
 063  C71  C74  single    1.523  0.020  1.523
 063  C51  N16  single    1.443  0.020  1.443
 063  C51  C52  single    1.533  0.020  1.533
 063  C68  N14  single    1.360  0.020  1.360
 063  C68  O69  double    1.222  0.020  1.222
 063  N14  C55  double    1.305  0.020  1.305
 063  C53  C52  single    1.526  0.020  1.526
 063  C53  C54  single    1.524  0.020  1.524
 063  N13  C55  single    1.331  0.020  1.331
 063  N13  C54  single    1.449  0.020  1.449
 063  C55  N15  single    1.388  0.020  1.388
 063  N15  C61  single    1.385  0.020  1.385
 063  C61  O56  single    1.315  0.020  1.315
 063  C61  O62  double    1.206  0.020  1.206
 063  O56  C57  single    1.461  0.020  1.461
 063  C59  C57  single    1.520  0.020  1.520
 063  C60  C57  single    1.523  0.020  1.523
 063  C57  C58  single    1.522  0.020  1.522
 063  N1   H1   single    0.890  0.020  1.040
 063  N2   H3   single    0.860  0.020  1.020
 063  N13  H5   single    0.860  0.020  1.020
 063  N15  H6   single    0.890  0.020  1.040
 063  N16  H7   single    0.860  0.020  1.020
 063  C17  H8   single    0.970  0.020  1.090
 063  C17  H9   single    0.970  0.020  1.090
 063  C21  H10  single    0.970  0.020  1.090
 063  C21  H11  single    0.970  0.020  1.090
 063  C22  H12  single    0.930  0.020  1.080
 063  C25  H13  single    0.930  0.020  1.080
 063  C26  H14  single    0.970  0.020  1.090
 063  C26  H15  single    0.970  0.020  1.090
 063  C27  H16  single    0.970  0.020  1.090
 063  C27  H17  single    0.970  0.020  1.090
 063  C27  H18  single    0.970  0.020  1.090
 063  C30  H19  single    0.930  0.020  1.080
 063  C31  H20  single    0.930  0.020  1.080
 063  C33  H21  single    0.930  0.020  1.080
 063  C34  H22  single    0.930  0.020  1.080
 063  C37  H23  single    0.930  0.020  1.080
 063  C39  H24  single    0.970  0.020  1.090
 063  C39  H25  single    0.970  0.020  1.090
 063  C40  H26  single    0.970  0.020  1.090
 063  C40  H27  single    0.970  0.020  1.090
 063  C41  H28  single    0.970  0.020  1.090
 063  C41  H29  single    0.970  0.020  1.090
 063  C42  H30  single    0.930  0.020  1.080
 063  C43  H31  single    0.930  0.020  1.080
 063  C45  H32  single    0.930  0.020  1.080
 063  C46  H33  single    0.930  0.020  1.080
 063  C48  H34  single    0.970  0.020  1.090
 063  C48  H35  single    0.970  0.020  1.090
 063  N49  H36  single    0.860  0.020  1.020
 063  C51  H37  single    0.970  0.020  1.090
 063  C52  H38  single    0.970  0.020  1.090
 063  C52  H39  single    0.970  0.020  1.090
 063  C53  H40  single    0.970  0.020  1.090
 063  C53  H41  single    0.970  0.020  1.090
 063  C54  H42  single    0.970  0.020  1.090
 063  C54  H43  single    0.970  0.020  1.090
 063  C58  H44  single    0.970  0.020  1.090
 063  C58  H45  single    0.970  0.020  1.090
 063  C58  H46  single    0.970  0.020  1.090
 063  C59  H47  single    0.970  0.020  1.090
 063  C59  H48  single    0.970  0.020  1.090
 063  C59  H49  single    0.970  0.020  1.090
 063  C60  H50  single    0.970  0.020  1.090
 063  C60  H51  single    0.970  0.020  1.090
 063  C60  H52  single    0.970  0.020  1.090
 063  C65  H53  single    0.970  0.020  1.090
 063  C65  H54  single    0.970  0.020  1.090
 063  C65  H55  single    0.970  0.020  1.090
 063  C66  H56  single    0.970  0.020  1.090
 063  C66  H57  single    0.970  0.020  1.090
 063  C66  H58  single    0.970  0.020  1.090
 063  C67  H59  single    0.970  0.020  1.090
 063  C67  H60  single    0.970  0.020  1.090
 063  C67  H61  single    0.970  0.020  1.090
 063  C72  H62  single    0.970  0.020  1.090
 063  C72  H63  single    0.970  0.020  1.090
 063  C72  H64  single    0.970  0.020  1.090
 063  C73  H65  single    0.970  0.020  1.090
 063  C73  H66  single    0.970  0.020  1.090
 063  C73  H67  single    0.970  0.020  1.090
 063  C74  H68  single    0.970  0.020  1.090
 063  C74  H69  single    0.970  0.020  1.090
 063  C74  H70  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
 063  H1   N1   C18  108.84  3.000
 063  H1   N1   C17  108.83  3.000
 063  C18  N1   C17  114.85  3.000
 063  H3   N2   C29  115.38  3.000
 063  H3   N2   C28  119.95  3.000
 063  C29  N2   C28  124.66  3.000
 063  C30  N4   C29  110.41  3.000
 063  C31  S5   C29   88.39  3.000
 063  C32  O6   C23  117.04  3.000
 063  C39  O7   C24  120.24  3.000
 063  C41  O9   C40  115.06  3.000
 063  C68  N14  C55  121.82  3.000
 063  H6   N15  C61  113.38  3.000
 063  H6   N15  C55  112.72  3.000
 063  C61  N15  C55  126.68  3.000
 063  H7   N16  C75  119.14  3.000
 063  H7   N16  C51  119.38  3.000
 063  C75  N16  C51  120.28  3.000
 063  H9   C17  H8   106.02  3.000
 063  H9   C17  C21  109.86  3.000
 063  H8   C17  C21  110.34  3.000
 063  H9   C17  N1   109.37  3.000
 063  H8   C17  N1   108.44  3.000
 063  C21  C17  N1   112.58  3.000
 063  C27  C18  C26  110.32  3.000
 063  C26  C18  C19  111.44  3.000
 063  C27  C18  C19  110.48  3.000
 063  C19  C18  N1   112.68  3.000
 063  C26  C18  N1   105.28  3.000
 063  C27  C18  N1   106.43  3.000
 063  C22  C19  C20  117.80  3.000
 063  C20  C19  C18  121.63  3.000
 063  C22  C19  C18  120.58  3.000
 063  C25  C20  C21  118.21  3.000
 063  C25  C20  C19  120.34  3.000
 063  C21  C20  C19  121.42  3.000
 063  H11  C21  H10  106.05  3.000
 063  H11  C21  C20  110.18  3.000
 063  H10  C21  C20  108.88  3.000
 063  H11  C21  C17  110.63  3.000
 063  H10  C21  C17  109.45  3.000
 063  C20  C21  C17  111.49  3.000
 063  H12  C22  C23  117.16  3.000
 063  H12  C22  C19  121.23  3.000
 063  C23  C22  C19  121.61  3.000
 063  C24  C23  C22  120.94  3.000
 063  C24  C23  O6   119.35  3.000
 063  C22  C23  O6   119.71  3.000
 063  C25  C24  C23  117.66  3.000
 063  C25  C24  O7   126.27  3.000
 063  C23  C24  O7   116.06  3.000
 063  H13  C25  C24  120.70  3.000
 063  H13  C25  C20  117.65  3.000
 063  C24  C25  C20  121.65  3.000
 063  H15  C26  H14  106.98  3.000
 063  H15  C26  C28  109.68  3.000
 063  H14  C26  C28  107.39  3.000
 063  H15  C26  C18  108.85  3.000
 063  H14  C26  C18  107.45  3.000
 063  C28  C26  C18  116.10  3.000
 063  H18  C27  H17  107.77  3.000
 063  H18  C27  H16  108.32  3.000
 063  H17  C27  H16  107.74  3.000
 063  H18  C27  C18  109.69  3.000
 063  H17  C27  C18  113.04  3.000
 063  H16  C27  C18  110.14  3.000
 063  C26  C28  O3   123.97  3.000
 063  C26  C28  N2   115.40  3.000
 063  O3   C28  N2   120.63  3.000
 063  S5   C29  N4   115.41  3.000
 063  N4   C29  N2   121.54  3.000
 063  S5   C29  N2   123.05  3.000
 063  H19  C30  C31  124.92  3.000
 063  H19  C30  N4   119.27  3.000
 063  C31  C30  N4   115.82  3.000
 063  H20  C31  C30  128.47  3.000
 063  H20  C31  S5   121.55  3.000
 063  C30  C31  S5   109.98  3.000
 063  C37  C32  C33  120.28  3.000
 063  C33  C32  O6   123.13  3.000
 063  C37  C32  O6   116.58  3.000
 063  H21  C33  C34  119.47  3.000
 063  H21  C33  C32  121.30  3.000
 063  C34  C33  C32  119.21  3.000
 063  H22  C34  C35  118.82  3.000
 063  H22  C34  C33  118.83  3.000
 063  C35  C34  C33  122.31  3.000
 063  C38  C35  C36  122.74  3.000
 063  C38  C35  C34  121.06  3.000
 063  C36  C35  C34  116.18  3.000
 063  C37  C36  C35  123.48  3.000
 063  C35  C36  F8   118.81  3.000
 063  C37  C36  F8   117.71  3.000
 063  H23  C37  C36  120.51  3.000
 063  H23  C37  C32  121.04  3.000
 063  C36  C37  C32  118.44  3.000
 063  C46  C38  C42  118.49  3.000
 063  C46  C38  C35  120.73  3.000
 063  C42  C38  C35  120.72  3.000
 063  H25  C39  H24  106.97  3.000
 063  H25  C39  C40  109.81  3.000
 063  H24  C39  C40  109.82  3.000
 063  H25  C39  O7   111.92  3.000
 063  H24  C39  O7   105.35  3.000
 063  C40  C39  O7   112.71  3.000
 063  H27  C40  H26  106.81  3.000
 063  H27  C40  C39  110.70  3.000
 063  H26  C40  C39  107.50  3.000
 063  H27  C40  O9   110.95  3.000
 063  H26  C40  O9   112.22  3.000
 063  C39  C40  O9   108.63  3.000
 063  H29  C41  H28  107.43  3.000
 063  H29  C41  C48  109.32  3.000
 063  H28  C41  C48  108.89  3.000
 063  H29  C41  O9   106.32  3.000
 063  H28  C41  O9   111.18  3.000
 063  C48  C41  O9   113.49  3.000
 063  H30  C42  C43  119.45  3.000
 063  H30  C42  C38  119.94  3.000
 063  C43  C42  C38  120.57  3.000
 063  H31  C43  C44  119.43  3.000
 063  H31  C43  C42  119.41  3.000
 063  C44  C43  C42  121.17  3.000
 063  C47  C44  C45  120.91  3.000
 063  C47  C44  C43  121.05  3.000
 063  C45  C44  C43  118.04  3.000
 063  H32  C45  C46  119.56  3.000
 063  H32  C45  C44  119.32  3.000
 063  C46  C45  C44  121.12  3.000
 063  H33  C46  C45  119.85  3.000
 063  H33  C46  C38  119.54  3.000
 063  C45  C46  C38  120.61  3.000
 063  C44  C47  O11  116.34  3.000
 063  O11  C47  O10  127.24  3.000
 063  C44  C47  O10  116.42  3.000
 063  H35  C48  H34  106.79  3.000
 063  H35  C48  N49  109.34  3.000
 063  H34  C48  N49  108.50  3.000
 063  H35  C48  C41  108.88  3.000
 063  H34  C48  C41  111.03  3.000
 063  N49  C48  C41  112.15  3.000
 063  H36  N49  C50  118.34  3.000
 063  H36  N49  C48  116.89  3.000
 063  C50  N49  C48  124.24  3.000
 063  C51  C50  N49  115.46  3.000
 063  C51  C50  O12  120.38  3.000
 063  N49  C50  O12  124.09  3.000
 063  H37  C51  C52  108.37  3.000
 063  H37  C51  C50  105.71  3.000
 063  C52  C51  C50  109.66  3.000
 063  H37  C51  N16  109.22  3.000
 063  C52  C51  N16  111.09  3.000
 063  C50  C51  N16  112.58  3.000
 063  H39  C52  H38  106.07  3.000
 063  H39  C52  C53  107.07  3.000
 063  H38  C52  C53  110.48  3.000
 063  H39  C52  C51  108.11  3.000
 063  H38  C52  C51  109.73  3.000
 063  C53  C52  C51  114.94  3.000
 063  H41  C53  H40  106.56  3.000
 063  H41  C53  C54  109.40  3.000
 063  H40  C53  C54  108.78  3.000
 063  H41  C53  C52  109.44  3.000
 063  H40  C53  C52  107.34  3.000
 063  C54  C53  C52  114.97  3.000
 063  H43  C54  H42  107.40  3.000
 063  H43  C54  C53  109.91  3.000
 063  H42  C54  C53  110.41  3.000
 063  H43  C54  N13  110.22  3.000
 063  H42  C54  N13  109.08  3.000
 063  C53  C54  N13  109.79  3.000
 063  N15  C55  N14  124.21  3.000
 063  N15  C55  N13  118.17  3.000
 063  N14  C55  N13  117.60  3.000
 063  C61  O56  C57  123.43  3.000
 063  C60  C57  C59  110.09  3.000
 063  C60  C57  C58  110.07  3.000
 063  C59  C57  C58  112.18  3.000
 063  C58  C57  O56  110.37  3.000
 063  C60  C57  O56  102.89  3.000
 063  C59  C57  O56  110.86  3.000
 063  H46  C58  H45  108.78  3.000
 063  H46  C58  H44  107.74  3.000
 063  H45  C58  H44  107.62  3.000
 063  H46  C58  C57  112.59  3.000
 063  H45  C58  C57  111.10  3.000
 063  H44  C58  C57  108.83  3.000
 063  H49  C59  H48  108.58  3.000
 063  H49  C59  H47  107.54  3.000
 063  H48  C59  H47  107.60  3.000
 063  H49  C59  C57  111.17  3.000
 063  H48  C59  C57  112.76  3.000
 063  H47  C59  C57  109.00  3.000
 063  H52  C60  H51  108.61  3.000
 063  H52  C60  H50  107.93  3.000
 063  H51  C60  H50  107.88  3.000
 063  H52  C60  C57  111.40  3.000
 063  H51  C60  C57  111.37  3.000
 063  H50  C60  C57  109.53  3.000
 063  O62  C61  O56  127.36  3.000
 063  O62  C61  N15  120.92  3.000
 063  O56  C61  N15  111.70  3.000
 063  C68  O63  C64  123.27  3.000
 063  C67  C64  C66  109.48  3.000
 063  C67  C64  C65  111.85  3.000
 063  C66  C64  C65  109.48  3.000
 063  C65  C64  O63  111.52  3.000
 063  C67  C64  O63  111.08  3.000
 063  C66  C64  O63  103.06  3.000
 063  H55  C65  H54  107.49  3.000
 063  H55  C65  H53  108.73  3.000
 063  H54  C65  H53  107.75  3.000
 063  H55  C65  C64  111.00  3.000
 063  H54  C65  C64  108.98  3.000
 063  H53  C65  C64  112.71  3.000
 063  H58  C66  H57  107.86  3.000
 063  H58  C66  H56  108.38  3.000
 063  H57  C66  H56  107.85  3.000
 063  H58  C66  C64  111.37  3.000
 063  H57  C66  C64  109.83  3.000
 063  H56  C66  C64  111.42  3.000
 063  H61  C67  H60  107.54  3.000
 063  H61  C67  H59  107.74  3.000
 063  H60  C67  H59  108.72  3.000
 063  H61  C67  C64  109.09  3.000
 063  H60  C67  C64  110.96  3.000
 063  H59  C67  C64  112.61  3.000
 063  O69  C68  O63  123.54  3.000
 063  O69  C68  N14  127.57  3.000
 063  O63  C68  N14  108.85  3.000
 063  C75  O70  C71  122.80  3.000
 063  C74  C71  C73  110.37  3.000
 063  C74  C71  C72  109.33  3.000
 063  C73  C71  C72  111.59  3.000
 063  C74  C71  O70  103.01  3.000
 063  C73  C71  O70  110.14  3.000
 063  C72  C71  O70  112.08  3.000
 063  H64  C72  H63  107.81  3.000
 063  H64  C72  H62  108.66  3.000
 063  H63  C72  H62  107.52  3.000
 063  H64  C72  C71  112.70  3.000
 063  H63  C72  C71  108.57  3.000
 063  H62  C72  C71  111.39  3.000
 063  H67  C73  H66  107.67  3.000
 063  H67  C73  H65  107.68  3.000
 063  H66  C73  H65  108.65  3.000
 063  H67  C73  C71  109.18  3.000
 063  H66  C73  C71  112.26  3.000
 063  H65  C73  C71  111.25  3.000
 063  H70  C74  H69  107.84  3.000
 063  H70  C74  H68  108.49  3.000
 063  H69  C74  H68  107.84  3.000
 063  H70  C74  C71  111.18  3.000
 063  H69  C74  C71  109.67  3.000
 063  H68  C74  C71  111.69  3.000
 063  H5   N13  C55  113.85  3.000
 063  H5   N13  C54  116.65  3.000
 063  C55  N13  C54  128.82  3.000
 063  O76  C75  O70  126.32  3.000
 063  O70  C75  N16  110.77  3.000
 063  O76  C75  N16  122.91  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
 063  CONST_01  C31  S5   C29  N4      0.00   0.0  0
 063  CONST_02  S5   C31  C30  N4      0.00   0.0  0
 063  CONST_03  C30  N4   C29  S5      0.00   0.0  0
 063  CONST_04  C24  C23  C22  C19     0.00   0.0  0
 063  CONST_05  C24  C25  C20  C19     0.00   0.0  0
 063  CONST_06  C23  C22  C19  C20     0.00   0.0  0
 063  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 063  CONST_08  C25  C20  C19  C22     0.00   0.0  0
 063  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 063  CONST_10  C30  C31  S5   C29     0.00   0.0  0
 063  CONST_11  C31  C30  N4   C29     0.00   0.0  0
 063  CONST_12  C35  C36  C37  C32     0.00   0.0  0
 063  CONST_13  C35  C34  C33  C32     0.00   0.0  0
 063  CONST_14  C36  C37  C32  C33     0.00   0.0  0
 063  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 063  CONST_16  C38  C35  C34  C33   180.00   0.0  0
 063  CONST_17  C37  C32  C33  C34     0.00   0.0  0
 063  CONST_18  C37  C36  C35  C34     0.00   0.0  0
 063  CONST_21  C43  C42  C38  C35   180.00   0.0  0
 063  CONST_22  C45  C46  C38  C35   180.00   0.0  0
 063  CONST_25  C38  C35  C36  C37   180.00   0.0  0
 063  CONST_26  C44  C43  C42  C38     0.00   0.0  0
 063  CONST_27  C44  C45  C46  C38     0.00   0.0  0
 063  CONST_28  C45  C46  C38  C42     0.00   0.0  0
 063  CONST_29  C45  C44  C43  C42     0.00   0.0  0
 063  CONST_30  C46  C38  C42  C43     0.00   0.0  0
 063  CONST_31  C46  C45  C44  C43     0.00   0.0  0
 063  CONST_32  C31  S5   C29  N2    180.00   0.0  0
 063  CONST_33  C30  N4   C29  N2    180.00   0.0  0
 063  CONST_34  C19  C22  C23  O6    180.00   0.0  0
 063  CONST_35  C25  C24  C23  O6    180.00   0.0  0
 063  CONST_36  C36  C37  C32  O6    180.00   0.0  0
 063  CONST_37  C34  C33  C32  O6    180.00   0.0  0
 063  CONST_38  C22  C23  C24  O7    180.00   0.0  0
 063  CONST_39  C20  C25  C24  O7    180.00   0.0  0
 063  CONST_40  C32  C37  C36  F8    180.00   0.0  0
 063  CONST_41  C34  C35  C36  F8    180.00   0.0  0
 063  CONST_42  C38  C35  C36  F8      0.00   0.0  0
 063  CONST_43  C47  C44  C43  C42   180.00   0.0  0
 063  CONST_44  C47  C44  C45  C46   180.00   0.0  0
 063  CONST_45  H20  C31  C30  N4    180.00   0.0  0
 063  CONST_46  H19  C30  C31  S5    180.00   0.0  0
 063  CONST_47  H12  C22  C19  C18     0.00   0.0  0
 063  CONST_48  H13  C25  C20  C19   180.00   0.0  0
 063  CONST_49  H22  C34  C33  C32   180.00   0.0  0
 063  CONST_50  H23  C37  C32  C33   180.00   0.0  0
 063  CONST_51  H21  C33  C34  C35   180.00   0.0  0
 063  CONST_52  H30  C42  C38  C35     0.00   0.0  0
 063  CONST_53  H33  C46  C38  C35     0.00   0.0  0
 063  CONST_54  H31  C43  C42  C38   180.00   0.0  0
 063  CONST_55  H32  C45  C46  C38   180.00   0.0  0
 063  CONST_56  C28  N2   C29  N4    180.00   0.0  0
 063  CONST_57  C28  N2   C29  S5      0.00   0.0  0
 063  CONST_58  H3   N2   C29  N4      0.00   0.0  0
 063  CONST_59  C29  N2   C28  O3      0.00   0.0  0
 063  CONST_60  C29  N2   C28  C26   180.00   0.0  0
 063  CONST_61  C48  N49  C50  O12     0.00   0.0  0
 063  CONST_62  C51  C50  N49  C48   180.00   0.0  0
 063  CONST_63  C68  N14  C55  N13   180.00   0.0  0
 063  CONST_67  C68  N14  C55  N15     0.00   0.0  0
 063  CONST_68  C54  N13  C55  N15     0.00   0.0  0
 063  CONST_69  H36  N49  C50  O12   180.00   0.0  0
 063  CONST_71  H5   N13  C55  N14     0.00   0.0  0
 063  Var_01    C20  C21  C17  N1    -46.34  30.0  1
 063  Var_02    C19  C20  C21  C17    18.25  30.0  1
 063  Var_03    C21  C17  N1   C18    60.13  30.0  1
 063  Var_04    C37  C32  O6   C23  -158.19  30.0  2
 063  Var_05    C43  C44  C47  O10     0.94  30.0  3
 063  Var_06    C18  C26  C28  N2    109.76  30.0  3
 063  Var_07    C40  C39  O7   C24    78.71  30.0  3
 063  Var_08    O9   C40  C39  O7     63.97  30.0  3
 063  Var_09    N49  C48  C41  O9    -56.57  30.0  3
 063  Var_10    C52  C53  C54  N13   172.07  30.0  3
 063  Var_11    C48  C41  O9   C40   -74.09  30.0  1
 063  Var_12    C50  N49  C48  C41   -96.82  30.0  3
 063  Var_13    O76  C75  N16  C51   -10.08  30.0  2
 063  Var_14    C54  C53  C52  C51    65.92  30.0  2
 063  Var_15    C55  N13  C54  C53   129.14  30.0  2
 063  Var_16    O63  C68  N14  C55   161.69  30.0  1
 063  Var_17    O56  C61  N15  C55    -4.23  30.0  2
 063  Var_18    H47  C59  C57  O56   168.38  30.0  3
 063  Var_19    H50  C60  C57  O56   178.77  30.0  3
 063  Var_20    H44  C58  C57  O56  -171.62  30.0  3
 063  Var_21    H56  C66  C64  O63    61.16  30.0  3
 063  Var_22    H59  C67  C64  O63   -69.46  30.0  3
 063  Var_23    H53  C65  C64  O63    71.03  30.0  3
 063  Var_24    H62  C72  C71  O70    46.19  30.0  3
 063  Var_25    H65  C73  C71  O70   -53.29  30.0  3
 063  Var_26    H68  C74  C71  O70    58.65  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 063  chir_01  C18  C26  N1   C19  negativ
 063  chir_02  C51  C50  N16  C52  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 063  plan-1   N2   0.020
 063  plan-1   N4   0.020
 063  plan-1   S5   0.020
 063  plan-1   C29  0.020
 063  plan-1   C30  0.020
 063  plan-1   C31  0.020
 063  plan-1   H19  0.020
 063  plan-1   H20  0.020
 063  plan-2   N14  0.020
 063  plan-2   N15  0.020
 063  plan-2   C54  0.020
 063  plan-2   C55  0.020
 063  plan-2   C61  0.020
 063  plan-2   C68  0.020
 063  plan-2   H5   0.020
 063  plan-2   H6   0.020
 063  plan-2   N13  0.020
 063  plan-3   O10  0.020
 063  plan-3   O11  0.020
 063  plan-3   C44  0.020
 063  plan-3   C47  0.020
 063  plan-4   N16  0.020
 063  plan-4   O70  0.020
 063  plan-4   O76  0.020
 063  plan-4   C75  0.020
 063  plan-5   N14  0.020
 063  plan-5   O63  0.020
 063  plan-5   C68  0.020
 063  plan-5   O69  0.020
 063  plan-6   N15  0.020
 063  plan-6   O56  0.020
 063  plan-6   C61  0.020
 063  plan-6   O62  0.020
 063  plan-7   O6   0.020
 063  plan-7   F8   0.020
 063  plan-7   C32  0.020
 063  plan-7   C33  0.020
 063  plan-7   C34  0.020
 063  plan-7   C35  0.020
 063  plan-7   C36  0.020
 063  plan-7   C37  0.020
 063  plan-7   C38  0.020
 063  plan-7   H21  0.020
 063  plan-7   H22  0.020
 063  plan-7   H23  0.020
 063  plan-8   O6   0.020
 063  plan-8   O7   0.020
 063  plan-8   C18  0.020
 063  plan-8   C19  0.020
 063  plan-8   C20  0.020
 063  plan-8   C21  0.020
 063  plan-8   C22  0.020
 063  plan-8   C23  0.020
 063  plan-8   C24  0.020
 063  plan-8   C25  0.020
 063  plan-8   H12  0.020
 063  plan-8   H13  0.020
 063  plan-9   C35  0.020
 063  plan-9   C38  0.020
 063  plan-9   C42  0.020
 063  plan-9   C43  0.020
 063  plan-9   C44  0.020
 063  plan-9   C45  0.020
 063  plan-9   C46  0.020
 063  plan-9   C47  0.020
 063  plan-9   H30  0.020
 063  plan-9   H31  0.020
 063  plan-9   H32  0.020
 063  plan-9   H33  0.020
 063  plan-10  N2   0.020
 063  plan-10  O3   0.020
 063  plan-10  C26  0.020
 063  plan-10  C28  0.020
 063  plan-10  C29  0.020
 063  plan-10  H3   0.020
 063  plan-11  C48  0.020
 063  plan-11  N49  0.020
 063  plan-11  C50  0.020
 063  plan-11  C51  0.020
 063  plan-11  H36  0.020
 063  plan-11  O12  0.020

