# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 09:44:17 2020
#   Inital geometry file: a 274 line input string
#   Ligand name: (4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67
#
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
 B0F  B0F  (4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide  peptide  117  61  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B0F
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
 B0F  C14  C  C     0   0.557   -7.2762  -0.0052   0.8595
 B0F  O61  O  O     0  -0.471   -7.2773   1.1733   1.1674
 B0F  C13  C  CH2   0  -0.597   -8.5472  -0.7904   0.6121
 B0F  C12  C  CH2   0  -0.414   -9.7757   0.0794   0.4045
 B0F  C11  C  CH2   0  -0.419  -11.0373  -0.7566   0.2314
 B0F  C10  C  CH2   0  -0.421  -12.2744   0.1072   0.0206
 B0F  C02  C  CH1   0  -0.361  -13.5673  -0.6843  -0.0442
 B0F  S01  S  S2    0  -0.024  -13.6408  -1.8179  -1.4706
 B0F  C09  C  CH2   0  -0.570  -15.4006  -2.0787  -1.1319
 B0F  C04  C  CR15  0  -0.046  -15.9759  -0.7088  -0.7544
 B0F  N05  N  NR15  0  -0.661  -16.4171   0.0634  -1.8865
 B0F  C06  C  CR5   0   0.643  -15.6505   1.1548  -2.1380
 B0F  O08  O  O     0  -0.529  -15.7880   1.9414  -3.0625
 B0F  N07  N  NR15  0  -0.656  -14.7070   1.2175  -1.1594
 B0F  C03  C  CR15  0  -0.064  -14.8321   0.1745  -0.1737
 B0F  C18  C  CR6   0   0.041   -3.0300   1.1310   1.5222
 B0F  C17  C  CR16  0  -0.398   -4.3783   0.8812   1.2804
 B0F  C16  C  CR6   0   0.401   -4.8163  -0.4086   0.9868
 B0F  C58  C  CR6   0   0.048   -2.5360  -1.2235   1.1832
 B0F  N15  N  NH1   0  -0.753   -6.1481  -0.7512   0.7277
 B0F  C60  C  CR16  0  -0.429   -3.8844  -1.4464   0.9463
 B0F  C59  C  CH3   0  -0.723   -1.5557  -2.3605   1.1673
 B0F  C20  C  CR6   0   0.252   -2.1216   0.0785   1.4661
 B0F  O21  O  O2    0  -0.479   -0.7999   0.3187   1.7372
 B0F  C22  C  CH2   0  -0.278   -0.0141   0.5716   0.5999
 B0F  C23  C  C     0   0.510    1.4493   0.5287   0.9994
 B0F  O57  O  O     0  -0.465    1.8238   0.0960   2.0716
 B0F  C34  C  C     0   0.530    5.8968   2.0287   0.1067
 B0F  N24  N  NH1   0  -0.640    2.2700   0.9965   0.0388
 B0F  O35  O  O     0  -0.479    6.6383   2.1359  -0.8612
 B0F  C33  C  CH1   0  -0.070    4.3918   2.1963  -0.0775
 B0F  C27  C  CR6   0   0.144    3.4955  -1.5138  -0.7888
 B0F  C26  C  CH2   0  -0.550    4.1393  -0.1766  -1.0168
 B0F  C30  C  CR16  0  -0.269    2.2468  -3.9606  -0.2537
 B0F  C25  C  CH1   0  -0.100    3.7019   0.8253   0.0619
 B0F  O56  O  OH1   0  -0.661    4.1225   2.7905  -1.3100
 B0F  C28  C  CR16  0  -0.318    2.3127  -1.8642  -1.4335
 B0F  C32  C  CR16  0  -0.300    4.0479  -2.4097   0.1239
 B0F  C29  C  CR16  0  -0.237    1.6899  -3.0773  -1.1683
 B0F  C31  C  CR16  0  -0.242    3.4318  -3.6243   0.3893
 B0F  C38  C  C     0   0.582    8.1909   0.2442   0.6136
 B0F  N36  N  NR5   0  -0.466    6.3604   1.7005   1.3254
 B0F  O50  O  O     0  -0.475    7.4336  -0.6839   0.3890
 B0F  C37  C  CR15  0  -0.106    7.7797   1.4369   1.4751
 B0F  C51  C  CR5   0  -0.282    8.0685   1.1838   2.9778
 B0F  C55  C  CH2   0  -0.432    5.6109   1.7882   2.5649
 B0F  C52  C  CH3   0  -0.641    9.4682   1.6440   3.3558
 B0F  C53  C  CH3   0  -0.630    7.8447  -0.2591   3.4197
 B0F  S54  S  S2    0   0.059    6.8394   2.2761   3.7929
 B0F  N39  N  NH1   0  -0.640    9.4638   0.2912   0.1955
 B0F  O49  O  OH1   0  -0.671   12.0961   0.4403  -0.2656
 B0F  C40  C  CR15  0  -0.137   10.0731  -0.7555  -0.5783
 B0F  C41  C  CR56  0   0.107    9.9900  -0.5990  -2.0781
 B0F  C46  C  CR16  0  -0.333    8.9696  -0.0729  -2.8502
 B0F  C45  C  CR16  0  -0.261    9.1222  -0.0606  -4.2341
 B0F  C48  C  CR15  0   0.002   11.5882  -0.8726  -0.3361
 B0F  C42  C  CR56  0   0.105   11.1463  -1.1072  -2.6603
 B0F  C43  C  CR16  0  -0.338   11.2970  -1.0981  -4.0370
 B0F  C44  C  CR16  0  -0.256   10.2747  -0.5710  -4.8219
 B0F  C47  C  CH2   0  -0.518   12.0839  -1.6025  -1.5937
 B0F  H1   H  HCH2  0   0.264   -8.4048  -1.4580  -0.2432
 B0F  H2   H  HCH2  0   0.277   -8.6982  -1.4492   1.4751
 B0F  H3   H  HCH2  0   0.227   -9.9030   0.7526   1.2554
 B0F  H4   H  HCH2  0   0.227   -9.6364   0.7155  -0.4745
 B0F  H5   H  HCH2  0   0.222  -10.9100  -1.4390  -0.6152
 B0F  H6   H  HCH2  0   0.221  -11.1805  -1.3905   1.1130
 B0F  H7   H  HCH2  0   0.240  -12.3601   0.8196   0.8490
 B0F  H8   H  HCH2  0   0.233  -12.1599   0.7014  -0.8899
 B0F  H9   H  HCH1  0   0.275  -13.6650  -1.2886   0.8650
 B0F  H10  H  HCH2  0   0.289  -15.8965  -2.5079  -2.0019
 B0F  H56  H  HCH2  0   0.275  -15.5136  -2.7751  -0.2993
 B0F  H11  H  HCR5  0   0.278  -16.7857  -0.8442  -0.0342
 B0F  H12  H  HNR5  0   0.399  -17.0578  -0.2987  -2.5726
 B0F  H13  H  HNR5  0   0.400  -14.2276   2.0807  -0.9665
 B0F  H14  H  HCR5  0   0.281  -15.0926   0.5839   0.8065
 B0F  H15  H  HCH3  0   0.249   -2.1467   2.5501   2.8784
 B0F  H16  H  HCH3  0   0.243   -1.8050   2.8859   1.1925
 B0F  H17  H  HCH3  0   0.248   -3.4028   3.2190   1.8417
 B0F  H19  H  HNH1  0   0.415   -6.2912  -1.7170   0.4728
 B0F  H20  H  HCR6  0   0.263   -4.2187  -2.4553   0.7301
 B0F  H21  H  HCH3  0   0.246   -0.8525  -2.2875   0.3358
 B0F  H22  H  HCH3  0   0.250   -0.9613  -2.3870   2.0807
 B0F  H23  H  HCH3  0   0.250   -2.0705  -3.3152   1.0730
 B0F  H24  H  HCH2  0   0.254   -0.1720  -0.1853  -0.1784
 B0F  H25  H  HCH2  0   0.258   -0.2548   1.5426   0.1494
 B0F  H26  H  HNH1  0   0.401    1.8619   1.3300  -0.8221
 B0F  H27  H  HCH1  0   0.274    3.9855   2.8510   0.7008
 B0F  H28  H  HCH2  0   0.279    5.2245  -0.2856  -0.9940
 B0F  H29  H  HCH2  0   0.256    3.8707   0.2074  -2.0041
 B0F  H30  H  HCR6  0   0.251    1.7645  -4.9072  -0.0464
 B0F  H31  H  HCH1  0   0.279    3.9481   0.4118   1.0411
 B0F  H32  H  HOH1  0   0.450    4.8760   2.6174  -1.8916
 B0F  H33  H  HCR6  0   0.246    1.8749  -1.1852  -2.1560
 B0F  H34  H  HCR6  0   0.248    4.9739  -2.1510   0.6258
 B0F  H35  H  HCR6  0   0.252    0.7696  -3.3324  -1.6787
 B0F  H36  H  HCR6  0   0.251    3.8780  -4.3099   1.0984
 B0F  H37  H  HCR5  0   0.296    8.3422   2.3238   1.1656
 B0F  H38  H  HCH2  0   0.309    4.8326   2.5466   2.5208
 B0F  H39  H  HCH2  0   0.287    5.1554   0.8342   2.8360
 B0F  H40  H  HCH3  0   0.252    9.6367   2.6850   3.0810
 B0F  H41  H  HCH3  0   0.257    9.6303   1.5394   4.4285
 B0F  H42  H  HCH3  0   0.243   10.2176   1.0306   2.8533
 B0F  H43  H  HCH3  0   0.242    8.5909  -0.9224   2.9783
 B0F  H44  H  HCH3  0   0.251    7.9491  -0.3274   4.5016
 B0F  H45  H  HCH3  0   0.251    6.8610  -0.6409   3.1485
 B0F  H46  H  HNH1  0   0.402    9.9982   1.1384   0.3161
 B0F  H47  H  HOH1  0   0.462   13.0016   0.4026   0.0561
 B0F  H48  H  HCR5  0   0.284    9.6086  -1.7034  -0.2913
 B0F  H49  H  HCR6  0   0.259    8.0773   0.3378  -2.3940
 B0F  H50  H  HCR6  0   0.252    8.3393   0.3531  -4.8568
 B0F  H51  H  HCR5  0   0.240   11.8033  -1.4309   0.5805
 B0F  H52  H  HCR6  0   0.249   12.1970  -1.4852  -4.4992
 B0F  H53  H  HCR6  0   0.253   10.3816  -0.5506  -5.8990
 B0F  H54  H  HCH2  0   0.262   13.1373  -1.4053  -1.8016
 B0F  H55  H  HCH2  0   0.256   11.9802  -2.6844  -1.4627
 B0F  H18  H  HCR6  0   0.274   -5.0749   1.7025   1.3227
 B0F  C19  C  CH3   0  -0.719   -2.5719   2.5167   1.8744

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
 B0F  C44  C45  aromatic  1.391  0.020  1.391
 B0F  C44  C43  aromatic  1.393  0.020  1.393
 B0F  C30  C29  aromatic  1.388  0.020  1.388
 B0F  C30  C31  aromatic  1.389  0.020  1.389
 B0F  O08  C06  double    1.222  0.020  1.222
 B0F  C45  C46  aromatic  1.392  0.020  1.392
 B0F  C29  C28  aromatic  1.389  0.020  1.389
 B0F  C43  C42  aromatic  1.385  0.020  1.385
 B0F  C31  C32  aromatic  1.388  0.020  1.388
 B0F  C06  N05  single    1.357  0.020  1.357
 B0F  C06  N07  single    1.361  0.020  1.361
 B0F  C28  C27  aromatic  1.392  0.020  1.392
 B0F  C46  C41  aromatic  1.383  0.020  1.383
 B0F  N05  C04  single    1.440  0.020  1.440
 B0F  C42  C41  aromatic  1.391  0.020  1.391
 B0F  C42  C47  single    1.504  0.020  1.504
 B0F  C32  C27  aromatic  1.393  0.020  1.393
 B0F  C27  C26  single    1.502  0.020  1.502
 B0F  C41  C40  single    1.510  0.020  1.510
 B0F  C47  C48  single    1.536  0.020  1.536
 B0F  N07  C03  single    1.441  0.020  1.441
 B0F  C04  C09  single    1.533  0.020  1.533
 B0F  C04  C03  single    1.558  0.020  1.558
 B0F  C26  C25  single    1.536  0.020  1.536
 B0F  C09  S01  single    1.811  0.020  1.811
 B0F  C40  C48  single    1.539  0.020  1.539
 B0F  C40  N39  single    1.437  0.020  1.437
 B0F  C03  C02  single    1.534  0.020  1.534
 B0F  C10  C02  single    1.517  0.020  1.517
 B0F  C10  C11  single    1.523  0.020  1.523
 B0F  C48  O49  single    1.410  0.020  1.410
 B0F  C59  C58  single    1.501  0.020  1.501
 B0F  S01  C02  single    1.824  0.020  1.824
 B0F  O61  C14  double    1.218  0.020  1.218
 B0F  O50  C38  double    1.219  0.020  1.219
 B0F  C12  C11  single    1.523  0.020  1.523
 B0F  C12  C13  single    1.520  0.020  1.520
 B0F  C25  N24  single    1.442  0.020  1.442
 B0F  C25  C33  single    1.541  0.020  1.541
 B0F  N39  C38  single    1.341  0.020  1.341
 B0F  N24  C23  single    1.347  0.020  1.347
 B0F  O35  C34  double    1.224  0.020  1.224
 B0F  C38  C37  single    1.528  0.020  1.528
 B0F  C58  C60  aromatic  1.387  0.020  1.387
 B0F  C58  C20  aromatic  1.395  0.020  1.395
 B0F  C60  C16  aromatic  1.395  0.020  1.395
 B0F  O57  C23  double    1.215  0.020  1.215
 B0F  C23  C22  single    1.518  0.020  1.518
 B0F  C14  C13  single    1.514  0.020  1.514
 B0F  C14  N15  single    1.359  0.020  1.359
 B0F  C34  C33  single    1.525  0.020  1.525
 B0F  C34  N36  single    1.345  0.020  1.345
 B0F  C33  O56  single    1.394  0.020  1.394
 B0F  C22  O21  single    1.405  0.020  1.405
 B0F  O21  C20  single    1.370  0.020  1.370
 B0F  C20  C18  aromatic  1.392  0.020  1.392
 B0F  C37  N36  single    1.451  0.020  1.451
 B0F  C37  C51  single    1.551  0.020  1.551
 B0F  N36  C55  single    1.451  0.020  1.451
 B0F  C16  N15  single    1.399  0.020  1.399
 B0F  C16  C17  aromatic  1.393  0.020  1.393
 B0F  C55  S54  single    1.804  0.020  1.804
 B0F  C53  C51  single    1.526  0.020  1.526
 B0F  C18  C17  aromatic  1.392  0.020  1.392
 B0F  C18  C19  single    1.501  0.020  1.501
 B0F  C51  S54  single    1.835  0.020  1.835
 B0F  C51  C52  single    1.521  0.020  1.521
 B0F  C13  H1   single    0.970  0.020  1.090
 B0F  C13  H2   single    0.970  0.020  1.090
 B0F  C12  H3   single    0.970  0.020  1.090
 B0F  C12  H4   single    0.970  0.020  1.090
 B0F  C11  H5   single    0.970  0.020  1.090
 B0F  C11  H6   single    0.970  0.020  1.090
 B0F  C10  H7   single    0.970  0.020  1.090
 B0F  C10  H8   single    0.970  0.020  1.090
 B0F  C02  H9   single    0.970  0.020  1.090
 B0F  C09  H10  single    0.970  0.020  1.090
 B0F  C04  H11  single    0.970  0.020  1.090
 B0F  N05  H12  single    0.860  0.020  1.020
 B0F  N07  H13  single    0.890  0.020  1.040
 B0F  C03  H14  single    0.970  0.020  1.090
 B0F  C19  H15  single    0.970  0.020  1.090
 B0F  C19  H16  single    0.970  0.020  1.090
 B0F  C19  H17  single    0.970  0.020  1.090
 B0F  C17  H18  single    0.930  0.020  1.080
 B0F  N15  H19  single    0.860  0.020  1.020
 B0F  C60  H20  single    0.930  0.020  1.080
 B0F  C59  H21  single    0.970  0.020  1.090
 B0F  C59  H22  single    0.970  0.020  1.090
 B0F  C59  H23  single    0.970  0.020  1.090
 B0F  C22  H24  single    0.970  0.020  1.090
 B0F  C22  H25  single    0.970  0.020  1.090
 B0F  N24  H26  single    0.860  0.020  1.020
 B0F  C33  H27  single    0.970  0.020  1.090
 B0F  C26  H28  single    0.970  0.020  1.090
 B0F  C26  H29  single    0.970  0.020  1.090
 B0F  C30  H30  single    0.930  0.020  1.080
 B0F  C25  H31  single    0.970  0.020  1.090
 B0F  O56  H32  single    0.850  0.020  0.980
 B0F  C28  H33  single    0.930  0.020  1.080
 B0F  C32  H34  single    0.930  0.020  1.080
 B0F  C29  H35  single    0.930  0.020  1.080
 B0F  C31  H36  single    0.930  0.020  1.080
 B0F  C37  H37  single    0.970  0.020  1.090
 B0F  C55  H38  single    0.970  0.020  1.090
 B0F  C55  H39  single    0.970  0.020  1.090
 B0F  C52  H40  single    0.970  0.020  1.090
 B0F  C52  H41  single    0.970  0.020  1.090
 B0F  C52  H42  single    0.970  0.020  1.090
 B0F  C53  H43  single    0.970  0.020  1.090
 B0F  C53  H44  single    0.970  0.020  1.090
 B0F  C53  H45  single    0.970  0.020  1.090
 B0F  N39  H46  single    0.860  0.020  1.020
 B0F  O49  H47  single    0.850  0.020  0.980
 B0F  C40  H48  single    0.970  0.020  1.090
 B0F  C46  H49  single    0.930  0.020  1.080
 B0F  C45  H50  single    0.930  0.020  1.080
 B0F  C48  H51  single    0.970  0.020  1.090
 B0F  C43  H52  single    0.930  0.020  1.080
 B0F  C44  H53  single    0.930  0.020  1.080
 B0F  C47  H54  single    0.970  0.020  1.090
 B0F  C47  H55  single    0.970  0.020  1.090
 B0F  C09  H56  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
 B0F  N15  C14  C13  113.34  3.000
 B0F  N15  C14  O61  123.81  3.000
 B0F  C13  C14  O61  122.84  3.000
 B0F  H2   C13  H1   105.47  3.000
 B0F  H2   C13  C12  109.88  3.000
 B0F  H1   C13  C12  110.34  3.000
 B0F  H2   C13  C14  107.38  3.000
 B0F  H1   C13  C14  109.56  3.000
 B0F  C12  C13  C14  113.83  3.000
 B0F  H4   C12  H3   106.40  3.000
 B0F  H4   C12  C11  109.47  3.000
 B0F  H3   C12  C11  109.28  3.000
 B0F  H4   C12  C13  109.86  3.000
 B0F  H3   C12  C13  109.91  3.000
 B0F  C11  C12  C13  111.78  3.000
 B0F  H6   C11  H5   106.07  3.000
 B0F  H6   C11  C10  109.48  3.000
 B0F  H5   C11  C10  109.93  3.000
 B0F  H6   C11  C12  109.54  3.000
 B0F  H5   C11  C12  109.49  3.000
 B0F  C10  C11  C12  112.15  3.000
 B0F  H8   C10  H7   106.52  3.000
 B0F  H8   C10  C02  109.71  3.000
 B0F  H7   C10  C02  107.74  3.000
 B0F  H8   C10  C11  109.78  3.000
 B0F  H7   C10  C11  109.11  3.000
 B0F  C02  C10  C11  113.71  3.000
 B0F  H9   C02  C03  107.77  3.000
 B0F  H9   C02  S01  107.61  3.000
 B0F  C03  C02  S01  104.40  3.000
 B0F  H9   C02  C10  109.16  3.000
 B0F  S01  C02  C10  113.08  3.000
 B0F  C03  C02  C10  114.46  3.000
 B0F  C09  S01  C02   88.99  3.000
 B0F  H56  C09  H10  108.10  3.000
 B0F  H56  C09  C04  110.10  3.000
 B0F  H10  C09  C04  112.20  3.000
 B0F  H56  C09  S01  109.59  3.000
 B0F  H10  C09  S01  110.47  3.000
 B0F  C04  C09  S01  106.38  3.000
 B0F  H11  C04  C03  111.65  3.000
 B0F  H11  C04  N05  110.97  3.000
 B0F  C03  C04  N05  102.36  3.000
 B0F  H11  C04  C09  109.26  3.000
 B0F  C03  C04  C09  108.84  3.000
 B0F  N05  C04  C09  113.62  3.000
 B0F  H12  N05  C06  121.52  3.000
 B0F  H12  N05  C04  122.57  3.000
 B0F  C06  N05  C04  113.82  3.000
 B0F  N07  C06  O08  126.34  3.000
 B0F  N07  C06  N05  107.18  3.000
 B0F  O08  C06  N05  126.47  3.000
 B0F  H13  N07  C03  122.09  3.000
 B0F  H13  N07  C06  120.52  3.000
 B0F  C03  N07  C06  113.49  3.000
 B0F  H14  C03  N07  111.28  3.000
 B0F  H14  C03  C04  111.81  3.000
 B0F  N07  C03  C04  102.66  3.000
 B0F  H14  C03  C02  109.28  3.000
 B0F  C04  C03  C02  108.63  3.000
 B0F  N07  C03  C02  113.04  3.000
 B0F  C20  C18  C17  119.30  3.000
 B0F  C17  C18  C19  120.12  3.000
 B0F  C20  C18  C19  120.56  3.000
 B0F  H18  C17  C16  120.69  3.000
 B0F  H18  C17  C18  118.83  3.000
 B0F  C16  C17  C18  120.47  3.000
 B0F  C60  C16  N15  116.63  3.000
 B0F  N15  C16  C17  124.39  3.000
 B0F  C60  C16  C17  118.99  3.000
 B0F  C20  C58  C59  120.99  3.000
 B0F  C20  C58  C60  118.25  3.000
 B0F  C59  C58  C60  120.75  3.000
 B0F  H19  N15  C16  114.58  3.000
 B0F  H19  N15  C14  115.61  3.000
 B0F  C16  N15  C14  129.62  3.000
 B0F  H20  C60  C58  118.89  3.000
 B0F  H20  C60  C16  119.46  3.000
 B0F  C58  C60  C16  121.65  3.000
 B0F  H23  C59  H22  108.00  3.000
 B0F  H23  C59  H21  107.29  3.000
 B0F  H22  C59  H21  106.78  3.000
 B0F  H23  C59  C58  110.87  3.000
 B0F  H22  C59  C58  111.45  3.000
 B0F  H21  C59  C58  112.22  3.000
 B0F  O21  C20  C58  119.35  3.000
 B0F  O21  C20  C18  119.28  3.000
 B0F  C58  C20  C18  121.34  3.000
 B0F  C22  O21  C20  114.25  3.000
 B0F  H25  C22  H24  106.72  3.000
 B0F  H25  C22  C23  110.16  3.000
 B0F  H24  C22  C23  107.82  3.000
 B0F  H25  C22  O21  111.65  3.000
 B0F  H24  C22  O21  111.68  3.000
 B0F  C23  C22  O21  108.73  3.000
 B0F  N24  C23  O57  124.40  3.000
 B0F  O57  C23  C22  122.64  3.000
 B0F  N24  C23  C22  112.95  3.000
 B0F  N36  C34  C33  118.45  3.000
 B0F  N36  C34  O35  121.96  3.000
 B0F  C33  C34  O35  119.51  3.000
 B0F  H26  N24  C25  117.02  3.000
 B0F  H26  N24  C23  118.46  3.000
 B0F  C25  N24  C23  123.51  3.000
 B0F  H27  C33  O56  107.56  3.000
 B0F  H27  C33  C25  107.54  3.000
 B0F  O56  C33  C25  111.87  3.000
 B0F  H27  C33  C34  110.23  3.000
 B0F  O56  C33  C34  110.13  3.000
 B0F  C25  C33  C34  109.45  3.000
 B0F  C32  C27  C28  118.59  3.000
 B0F  C32  C27  C26  120.14  3.000
 B0F  C28  C27  C26  121.21  3.000
 B0F  H29  C26  H28  107.36  3.000
 B0F  H29  C26  C25  109.59  3.000
 B0F  H28  C26  C25  109.50  3.000
 B0F  H29  C26  C27  110.16  3.000
 B0F  H28  C26  C27  109.53  3.000
 B0F  C25  C26  C27  110.63  3.000
 B0F  H30  C30  C31  120.20  3.000
 B0F  H30  C30  C29  120.26  3.000
 B0F  C31  C30  C29  119.54  3.000
 B0F  H31  C25  C26  108.60  3.000
 B0F  H31  C25  C33  108.50  3.000
 B0F  C26  C25  C33  112.91  3.000
 B0F  H31  C25  N24  106.46  3.000
 B0F  C33  C25  N24  109.72  3.000
 B0F  C26  C25  N24  110.42  3.000
 B0F  H32  O56  C33  107.74  3.000
 B0F  H33  C28  C29  119.55  3.000
 B0F  H33  C28  C27  119.62  3.000
 B0F  C29  C28  C27  120.83  3.000
 B0F  H34  C32  C31  119.96  3.000
 B0F  H34  C32  C27  119.23  3.000
 B0F  C31  C32  C27  120.80  3.000
 B0F  H35  C29  C28  119.79  3.000
 B0F  H35  C29  C30  120.11  3.000
 B0F  C28  C29  C30  120.10  3.000
 B0F  H36  C31  C32  119.77  3.000
 B0F  H36  C31  C30  120.09  3.000
 B0F  C32  C31  C30  120.14  3.000
 B0F  N39  C38  C37  113.83  3.000
 B0F  C37  C38  O50  122.09  3.000
 B0F  N39  C38  O50  124.00  3.000
 B0F  C55  N36  C37  115.34  3.000
 B0F  C55  N36  C34  125.55  3.000
 B0F  C37  N36  C34  118.36  3.000
 B0F  H37  C37  C51  108.08  3.000
 B0F  H37  C37  N36  109.04  3.000
 B0F  C51  C37  N36  108.16  3.000
 B0F  H37  C37  C38  109.55  3.000
 B0F  C51  C37  C38  111.65  3.000
 B0F  N36  C37  C38  110.30  3.000
 B0F  S54  C51  C53  109.64  3.000
 B0F  S54  C51  C52  109.01  3.000
 B0F  C53  C51  C52  110.43  3.000
 B0F  C52  C51  C37  111.27  3.000
 B0F  S54  C51  C37  102.03  3.000
 B0F  C53  C51  C37  114.06  3.000
 B0F  H39  C55  H38  108.72  3.000
 B0F  H39  C55  S54  110.58  3.000
 B0F  H38  C55  S54  109.04  3.000
 B0F  H39  C55  N36  112.02  3.000
 B0F  H38  C55  N36  112.15  3.000
 B0F  S54  C55  N36  104.25  3.000
 B0F  H42  C52  H41  107.29  3.000
 B0F  H42  C52  H40  108.34  3.000
 B0F  H41  C52  H40  108.48  3.000
 B0F  H42  C52  C51  110.33  3.000
 B0F  H41  C52  C51  110.63  3.000
 B0F  H40  C52  C51  111.63  3.000
 B0F  H45  C53  H44  108.17  3.000
 B0F  H45  C53  H43  107.67  3.000
 B0F  H44  C53  H43  107.35  3.000
 B0F  H45  C53  C51  113.06  3.000
 B0F  H44  C53  C51  109.45  3.000
 B0F  H43  C53  C51  110.94  3.000
 B0F  C55  S54  C51   89.58  3.000
 B0F  H46  N39  C40  116.83  3.000
 B0F  H46  N39  C38  119.68  3.000
 B0F  C40  N39  C38  123.02  3.000
 B0F  H47  O49  C48  108.64  3.000
 B0F  H48  C40  C48  108.11  3.000
 B0F  H48  C40  C41  109.09  3.000
 B0F  C48  C40  C41  102.61  3.000
 B0F  H48  C40  N39  108.05  3.000
 B0F  C48  C40  N39  112.84  3.000
 B0F  C41  C40  N39  115.84  3.000
 B0F  C42  C41  C46  121.23  3.000
 B0F  C42  C41  C40  109.40  3.000
 B0F  C46  C41  C40  129.36  3.000
 B0F  H49  C46  C45  120.37  3.000
 B0F  H49  C46  C41  121.11  3.000
 B0F  C45  C46  C41  118.51  3.000
 B0F  H50  C45  C44  119.77  3.000
 B0F  H50  C45  C46  119.73  3.000
 B0F  C44  C45  C46  120.51  3.000
 B0F  H51  C48  C47  112.32  3.000
 B0F  H51  C48  C40  111.35  3.000
 B0F  C47  C48  C40  103.01  3.000
 B0F  H51  C48  O49  111.24  3.000
 B0F  C40  C48  O49  106.97  3.000
 B0F  C47  C48  O49  111.55  3.000
 B0F  C47  C42  C43  129.74  3.000
 B0F  C47  C42  C41  109.98  3.000
 B0F  C43  C42  C41  120.28  3.000
 B0F  H52  C43  C44  120.31  3.000
 B0F  H52  C43  C42  120.81  3.000
 B0F  C44  C43  C42  118.88  3.000
 B0F  H53  C44  C43  119.70  3.000
 B0F  H53  C44  C45  119.70  3.000
 B0F  C43  C44  C45  120.60  3.000
 B0F  H55  C47  H54  107.03  3.000
 B0F  H55  C47  C42  110.56  3.000
 B0F  H54  C47  C42  114.01  3.000
 B0F  H55  C47  C48  109.94  3.000
 B0F  H54  C47  C48  112.42  3.000
 B0F  C42  C47  C48  102.88  3.000
 B0F  H17  C19  H16  107.44  3.000
 B0F  H17  C19  H15  107.78  3.000
 B0F  H16  C19  H15  106.92  3.000
 B0F  H17  C19  C18  110.83  3.000
 B0F  H16  C19  C18  112.35  3.000
 B0F  H15  C19  C18  111.29  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
 B0F  CONST_01  C60  C58  C20  C18     0.00   0.0  0
 B0F  CONST_02  C60  C16  C17  C18     0.00   0.0  0
 B0F  CONST_03  C58  C60  C16  C17     0.00   0.0  0
 B0F  CONST_04  C58  C20  C18  C17     0.00   0.0  0
 B0F  CONST_05  C20  C58  C60  C16     0.00   0.0  0
 B0F  CONST_06  C20  C18  C17  C16     0.00   0.0  0
 B0F  CONST_07  C30  C29  C28  C27     0.00   0.0  0
 B0F  CONST_08  C30  C31  C32  C27     0.00   0.0  0
 B0F  CONST_09  C31  C30  C29  C28     0.00   0.0  0
 B0F  CONST_10  C31  C32  C27  C28     0.00   0.0  0
 B0F  CONST_11  C29  C30  C31  C32     0.00   0.0  0
 B0F  CONST_12  C29  C28  C27  C32     0.00   0.0  0
 B0F  CONST_13  C44  C45  C46  C41     0.00   0.0  0
 B0F  CONST_14  C44  C43  C42  C41     0.00   0.0  0
 B0F  CONST_15  C43  C44  C45  C46     0.00   0.0  0
 B0F  CONST_16  C43  C42  C41  C46     0.00   0.0  0
 B0F  CONST_17  C42  C43  C44  C45     0.00   0.0  0
 B0F  CONST_18  C42  C41  C46  C45     0.00   0.0  0
 B0F  CONST_19  N07  C06  N05  C04     0.00   0.0  0
 B0F  CONST_20  C03  N07  C06  N05     0.00   0.0  0
 B0F  CONST_21  C58  C20  C18  C19   180.00   0.0  0
 B0F  CONST_22  C16  C17  C18  C19   180.00   0.0  0
 B0F  CONST_23  C59  C58  C20  C18   180.00   0.0  0
 B0F  CONST_24  N15  C16  C17  C18   180.00   0.0  0
 B0F  CONST_25  O21  C20  C18  C17   180.00   0.0  0
 B0F  CONST_26  C59  C58  C60  C16   180.00   0.0  0
 B0F  CONST_27  N15  C16  C60  C58   180.00   0.0  0
 B0F  CONST_28  O21  C20  C58  C60   180.00   0.0  0
 B0F  CONST_29  C29  C28  C27  C26   180.00   0.0  0
 B0F  CONST_30  C31  C32  C27  C26   180.00   0.0  0
 B0F  CONST_31  O08  C06  N05  C04   180.00   0.0  0
 B0F  CONST_32  C03  N07  C06  O08   180.00   0.0  0
 B0F  CONST_33  H20  C60  C16  C17   180.00   0.0  0
 B0F  CONST_34  H18  C17  C16  C60   180.00   0.0  0
 B0F  CONST_35  H35  C29  C28  C27   180.00   0.0  0
 B0F  CONST_36  H36  C31  C32  C27   180.00   0.0  0
 B0F  CONST_37  H33  C28  C29  C30   180.00   0.0  0
 B0F  CONST_38  H34  C32  C31  C30   180.00   0.0  0
 B0F  CONST_39  H30  C30  C29  C28   180.00   0.0  0
 B0F  CONST_40  H49  C46  C41  C40     0.00   0.0  0
 B0F  CONST_41  H50  C45  C46  C41   180.00   0.0  0
 B0F  CONST_42  H52  C43  C42  C41   180.00   0.0  0
 B0F  CONST_43  H53  C44  C45  C46   180.00   0.0  0
 B0F  CONST_45  H12  N05  C06  N07   180.00   0.0  0
 B0F  CONST_46  C37  N36  C34  O35     0.00   0.0  0
 B0F  CONST_47  C55  N36  C34  O35   180.00   0.0  0
 B0F  CONST_48  C37  N36  C34  C33   180.00   0.0  0
 B0F  CONST_50  C40  N39  C38  C37   180.00   0.0  0
 B0F  CONST_51  C60  C16  N15  C14   180.00   0.0  0
 B0F  CONST_52  C17  C16  N15  C14     0.00   0.0  0
 B0F  CONST_53  H19  N15  C16  C17   180.00   0.0  0
 B0F  CONST_54  C16  N15  C14  O61     0.00   0.0  0
 B0F  CONST_55  C16  N15  C14  C13   180.00   0.0  0
 B0F  CONST_56  C40  N39  C38  O50     0.00   0.0  0
 B0F  CONST_57  H46  N39  C38  C37     0.00   0.0  0
 B0F  CONST_58  C25  N24  C23  C22   180.00   0.0  0
 B0F  CONST_59  C25  N24  C23  O57     0.00   0.0  0
 B0F  CONST_60  H26  N24  C23  C22     0.00   0.0  0
 B0F  Var_01    C04  C09  S01  C02    40.63  30.0  1
 B0F  Var_02    S54  C55  N36  C37    25.26  30.0  1
 B0F  Var_03    C48  C47  C42  C41   -20.03  30.0  1
 B0F  Var_04    C53  C51  S54  C55   -80.46  30.0  1
 B0F  Var_05    C28  C27  C26  C25    94.65  30.0  3
 B0F  Var_06    H15  C19  C18  C17   116.57  30.0  2
 B0F  Var_07    H21  C59  C58  C60   113.21  30.0  2
 B0F  Var_08    H43  C53  C51  C37    68.61  30.0  3
 B0F  Var_09    H40  C52  C51  C37    54.33  30.0  3
 B0F  Var_10    C02  C10  C11  C12  -175.34  30.0  2
 B0F  Var_11    C23  C22  O21  C20  -168.21  30.0  1
 B0F  Var_12    C11  C12  C13  C14  -177.07  30.0  1
 B0F  Var_13    C12  C13  C14  O61    15.91  30.0  3
 B0F  Var_14    C10  C11  C12  C13  -179.91  30.0  3
 B0F  Var_15    N24  C23  C22  O21  -168.62  30.0  1

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
 B0F  chir_01  C02  C03  C10  S01  positiv
 B0F  chir_02  C04  N05  C03  C09  positiv
 B0F  chir_03  C03  N07  C02  C04  positiv
 B0F  chir_04  C33  C25  C34  O56  negativ
 B0F  chir_05  C25  N24  C26  C33  negativ
 B0F  chir_06  C37  N36  C38  C51  positiv
 B0F  chir_07  C40  N39  C48  C41  positiv
 B0F  chir_08  C48  O49  C47  C40  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
 B0F  plan-1  C04  0.020
 B0F  plan-1  N05  0.020
 B0F  plan-1  C06  0.020
 B0F  plan-1  O08  0.020
 B0F  plan-1  N07  0.020
 B0F  plan-1  C03  0.020
 B0F  plan-1  H12  0.020
 B0F  plan-1  H13  0.020
 B0F  plan-2  C18  0.020
 B0F  plan-2  C17  0.020
 B0F  plan-2  C16  0.020
 B0F  plan-2  C58  0.020
 B0F  plan-2  N15  0.020
 B0F  plan-2  C60  0.020
 B0F  plan-2  C59  0.020
 B0F  plan-2  C20  0.020
 B0F  plan-2  O21  0.020
 B0F  plan-2  H20  0.020
 B0F  plan-2  H18  0.020
 B0F  plan-2  C19  0.020
 B0F  plan-3  C40  0.020
 B0F  plan-3  C41  0.020
 B0F  plan-3  C46  0.020
 B0F  plan-3  C45  0.020
 B0F  plan-3  C42  0.020
 B0F  plan-3  C43  0.020
 B0F  plan-3  C44  0.020
 B0F  plan-3  C47  0.020
 B0F  plan-3  H49  0.020
 B0F  plan-3  H50  0.020
 B0F  plan-3  H52  0.020
 B0F  plan-3  H53  0.020
 B0F  plan-4  C27  0.020
 B0F  plan-4  C26  0.020
 B0F  plan-4  C30  0.020
 B0F  plan-4  C28  0.020
 B0F  plan-4  C32  0.020
 B0F  plan-4  C29  0.020
 B0F  plan-4  C31  0.020
 B0F  plan-4  H30  0.020
 B0F  plan-4  H33  0.020
 B0F  plan-4  H34  0.020
 B0F  plan-4  H35  0.020
 B0F  plan-4  H36  0.020
 B0F  plan-5  C14  0.020
 B0F  plan-5  O61  0.020
 B0F  plan-5  C13  0.020
 B0F  plan-5  C16  0.020
 B0F  plan-5  N15  0.020
 B0F  plan-5  H19  0.020
 B0F  plan-6  C22  0.020
 B0F  plan-6  C23  0.020
 B0F  plan-6  O57  0.020
 B0F  plan-6  N24  0.020
 B0F  plan-6  C25  0.020
 B0F  plan-6  H26  0.020
 B0F  plan-7  C34  0.020
 B0F  plan-7  O35  0.020
 B0F  plan-7  C33  0.020
 B0F  plan-7  N36  0.020
 B0F  plan-7  C37  0.020
 B0F  plan-7  C55  0.020
 B0F  plan-8  C38  0.020
 B0F  plan-8  O50  0.020
 B0F  plan-8  C37  0.020
 B0F  plan-8  N39  0.020
 B0F  plan-8  C40  0.020
 B0F  plan-8  H46  0.020

