# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 13:21:03 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4Cc5ccccc5CN4)C1=O)NC(C)=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
 PB8  PB8  (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide  ligand  94  48  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PB8
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
 PB8  C1    C  CR16  0  -0.274    2.0903  -7.4903   0.5567
 PB8  C2    C  CR16  0  -0.259   -9.1355  -1.4896   1.0596
 PB8  C3    C  CR16  0  -0.262   -9.1914  -0.3217   1.8122
 PB8  C4    C  CR16  0  -0.240    1.5772  -7.1338  -0.6837
 PB8  C5    C  CR16  0  -0.240    2.7745  -6.5457   1.3116
 PB8  C6    C  CR16  0  -0.303   -7.9472  -1.8550   0.4485
 PB8  C7    C  CR16  0  -0.291   -8.0575   0.4634   1.9404
 PB8  C8    C  CR16  0  -0.314    1.7496  -5.8423  -1.1649
 PB8  C9    C  CR16  0  -0.308    2.9438  -5.2561   0.8260
 PB8  C10   C  CR16  0  -0.478   -0.2560   2.3103  -2.6023
 PB8  C11   C  CR16  0  -0.464   -1.2480   3.3363  -0.6658
 PB8  C12   C  CR16  0  -0.575    0.7870   4.2630  -1.6062
 PB8  C13   C  CR6   0   0.084   -6.7999  -1.0717   0.5740
 PB8  C14   C  CR6   0   0.047   -6.8596   0.0976   1.3294
 PB8  C15   C  CR6   0   0.132    2.4362  -4.8874  -0.4186
 PB8  C16   C  CR6   0   0.194   -1.2607   2.3428  -1.6410
 PB8  C17   C  CR6   0   0.547    0.7375   3.2694  -2.5635
 PB8  C18   C  CR6   0   0.561   -0.2316   4.2680  -0.6714
 PB8  C19   C  CR5   0   0.638    3.3853  -0.3846   0.5466
 PB8  C20   C  C     0   0.534    2.9235   2.1840   2.1260
 PB8  C21   C  C     0   0.581    0.3960  -0.2966  -0.3873
 PB8  C22   C  CH2   0  -0.458   -5.5193  -1.4999  -0.0923
 PB8  C23   C  CH2   0  -0.347   -5.6491   0.9809   1.4522
 PB8  C24   C  CH2   0  -0.512    4.5561   0.9948  -0.9885
 PB8  C25   C  CH2   0  -0.275    3.2503   0.5162  -1.6048
 PB8  C26   C  CH1   0  -0.151   -4.4986  -0.3687  -0.1653
 PB8  C27   C  CR5   0  -0.023    4.3200   0.8520   0.5164
 PB8  C28   C  CH3   0  -0.795    1.9489   3.3361   2.1570
 PB8  C29   C  CH3   0  -0.654    7.5488   1.4270   2.6415
 PB8  C30   C  CH3   0  -0.663    7.0258   2.5340   0.4655
 PB8  C31   C  CH2   0  -0.510    2.5887  -3.4771  -0.9138
 PB8  C32   C  CH2   0  -0.554   -2.3351   1.2965  -1.6272
 PB8  C33   C  CH2   0  -0.404    5.5677   0.6321   1.3679
 PB8  C34   C  CH2   0  -0.417    1.4428  -2.5947  -0.4217
 PB8  C35   C  CH1   0  -0.238    1.5466  -1.1547  -0.9346
 PB8  C36   C  CH1   0   0.041   -3.1271  -0.9102  -0.5784
 PB8  C37   C  CH1   0  -0.232    6.4292   1.8524   1.6929
 PB8  C38   C  CH1   0  -0.105   -2.0164   0.1538  -0.6485
 PB8  N39   N  NH1   0  -0.616   -4.4327   0.2513   1.1475
 PB8  N40   N  NR5   0  -0.469    2.8001  -0.4943  -0.6713
 PB8  N42   N  NH1   0  -0.640   -0.7797  -0.5015  -1.0059
 PB8  O43   O  O     0  -0.467    3.2207  -1.1254   1.4930
 PB8  O44   O  O     0  -0.488    3.1332   1.4812   3.0999
 PB8  O45   O  O     0  -0.452    0.5579   0.4740   0.5408
 PB8  O46   O  OH1   0  -0.664   -3.2026  -1.6264  -1.7917
 PB8  F47   F  F     0  -0.313    1.7046   3.2343  -3.4921
 PB8  F48   F  F     0  -0.311   -0.2237   5.2235   0.2686
 PB8  H1    H  HCR6  0   0.253    1.9606  -8.4977   0.9308
 PB8  H3    H  HCR6  0   0.251  -10.1131  -0.0273   2.2977
 PB8  H4    H  HCR6  0   0.253    1.0434  -7.8634  -1.2794
 PB8  H5    H  HCR6  0   0.253    3.1804  -6.8144   2.2785
 PB8  H6    H  HCR6  0   0.244   -7.9057  -2.7638  -0.1417
 PB8  H7    H  HCR6  0   0.246   -8.0965   1.3734   2.5289
 PB8  H8    H  HCR6  0   0.245    1.3478  -5.5736  -2.1352
 PB8  H9    H  HCR6  0   0.244    3.4809  -4.5241   1.4188
 PB8  H10   H  HCR6  0   0.278   -0.2449   1.5511  -3.3737
 PB8  H11   H  HCR6  0   0.271   -2.0201   3.3841   0.0921
 PB8  H12   H  HCR6  0   0.304    1.5744   5.0047  -1.5953
 PB8  H22   H  HCH2  0   0.246   -5.0859  -2.3371   0.4667
 PB8  H22A  H  HCH2  0   0.249   -5.7420  -1.8755  -1.0921
 PB8  H23   H  HCH2  0   0.222   -5.7863   1.8530   0.7924
 PB8  H23A  H  HCH2  0   0.253   -5.5783   1.3730   2.4691
 PB8  H24   H  HCH2  0   0.272    5.3773   0.3441  -1.2913
 PB8  H24A  H  HCH2  0   0.270    4.8070   2.0079  -1.2968
 PB8  H25   H  HCH2  0   0.235    2.5159   1.3233  -1.6933
 PB8  H25A  H  HCH2  0   0.265    3.3874   0.0892  -2.5990
 PB8  H26   H  HCH1  0   0.217   -4.8449   0.3499  -0.9322
 PB8  H28   H  HCH3  0   0.249    2.2770   4.1818   1.5537
 PB8  H28A  H  HCH3  0   0.273    0.9924   2.9938   1.7600
 PB8  H28B  H  HCH3  0   0.260    1.7953   3.6752   3.1786
 PB8  H29   H  HCH3  0   0.225    8.1376   2.2880   2.9629
 PB8  H29A  H  HCH3  0   0.224    7.1575   0.9396   3.5364
 PB8  H29B  H  HCH3  0   0.213    8.2303   0.7252   2.1537
 PB8  H30   H  HCH3  0   0.214    7.5486   1.8149  -0.1702
 PB8  H30A  H  HCH3  0   0.225    6.2751   3.0352  -0.1441
 PB8  H30B  H  HCH3  0   0.229    7.7489   3.2960   0.7625
 PB8  H31   H  HCH2  0   0.254    3.5419  -3.0715  -0.5712
 PB8  H31A  H  HCH2  0   0.243    2.6126  -3.4609  -2.0068
 PB8  H32   H  HCH2  0   0.271   -3.2855   1.7553  -1.3463
 PB8  H32A  H  HCH2  0   0.262   -2.4673   0.8924  -2.6338
 PB8  H33   H  HCH2  0   0.242    5.2573   0.1758   2.3082
 PB8  H33A  H  HCH2  0   0.224    6.1860  -0.1138   0.8552
 PB8  H34   H  HCH2  0   0.246    0.4981  -3.0063  -0.7873
 PB8  H34A  H  HCH2  0   0.256    1.3945  -2.6169   0.6659
 PB8  H35   H  HCH1  0   0.278    1.4533  -1.2004  -2.0249
 PB8  H36   H  HCH1  0   0.253   -2.8167  -1.6378   0.1795
 PB8  H37   H  HCH1  0   0.223    5.8068   2.5815   2.2207
 PB8  H38   H  HCH1  0   0.267   -1.8656   0.5724   0.3481
 PB8  HN39  H  HNH1  0   0.361   -3.6589   0.8994   1.2087
 PB8  HN42  H  HNH1  0   0.396   -0.8136  -1.1319  -1.7930
 PB8  HO46  H  HOH1  0   0.452   -3.6785  -1.1019  -2.4450
 PB8  N41   N  NH1   0  -0.642    3.5192   2.0018   0.9271
 PB8  H2    H  HCR6  0   0.251  -10.0152  -2.1105   0.9486
 PB8  HN41  H  HNH1  0   0.389    3.2344   2.6295   0.1915

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
 PB8  C1   C4    aromatic  1.389  0.020  1.389
 PB8  C1   C5    aromatic  1.389  0.020  1.389
 PB8  C2   C3    aromatic  1.391  0.020  1.391
 PB8  C2   C6    aromatic  1.385  0.020  1.385
 PB8  C3   C7    aromatic  1.385  0.020  1.385
 PB8  C4   C8    aromatic  1.389  0.020  1.389
 PB8  C5   C9    aromatic  1.388  0.020  1.388
 PB8  C6   C13   aromatic  1.395  0.020  1.395
 PB8  C7   C14   aromatic  1.394  0.020  1.394
 PB8  C8   C15   aromatic  1.393  0.020  1.393
 PB8  C9   C15   aromatic  1.394  0.020  1.394
 PB8  C10  C16   aromatic  1.391  0.020  1.391
 PB8  C10  C17   aromatic  1.381  0.020  1.381
 PB8  C11  C16   aromatic  1.392  0.020  1.392
 PB8  C11  C18   aromatic  1.379  0.020  1.379
 PB8  C12  C17   aromatic  1.381  0.020  1.381
 PB8  C12  C18   aromatic  1.383  0.020  1.383
 PB8  C13  C14   aromatic  1.393  0.020  1.393
 PB8  C13  C22   single    1.506  0.020  1.506
 PB8  C14  C23   single    1.504  0.020  1.504
 PB8  C15  C31   single    1.502  0.020  1.502
 PB8  C16  C32   single    1.500  0.020  1.500
 PB8  C17  F47   single    1.341  0.020  1.341
 PB8  C18  F48   single    1.340  0.020  1.340
 PB8  C19  C27   single    1.550  0.020  1.550
 PB8  C19  N40   single    1.356  0.020  1.356
 PB8  C19  O43   double    1.213  0.020  1.213
 PB8  C20  C28   single    1.509  0.020  1.509
 PB8  C20  N41   single    1.351  0.020  1.351
 PB8  C20  O44   double    1.219  0.020  1.219
 PB8  C21  C35   single    1.536  0.020  1.536
 PB8  C21  N42   single    1.344  0.020  1.344
 PB8  C21  O45   double    1.217  0.020  1.217
 PB8  C22  C26   single    1.525  0.020  1.525
 PB8  C23  N39   single    1.451  0.020  1.451
 PB8  C24  C25   single    1.521  0.020  1.521
 PB8  C24  C27   single    1.530  0.020  1.530
 PB8  C25  N40   single    1.448  0.020  1.448
 PB8  C26  C36   single    1.531  0.020  1.531
 PB8  C26  N39   single    1.453  0.020  1.453
 PB8  C27  C33   single    1.527  0.020  1.527
 PB8  C27  N41   single    1.460  0.020  1.460
 PB8  C29  C37   single    1.528  0.020  1.528
 PB8  C30  C37   single    1.526  0.020  1.526
 PB8  C31  C34   single    1.528  0.020  1.528
 PB8  C32  C38   single    1.538  0.020  1.538
 PB8  C33  C37   single    1.529  0.020  1.529
 PB8  C34  C35   single    1.532  0.020  1.532
 PB8  C35  N40   single    1.441  0.020  1.441
 PB8  C36  C38   single    1.540  0.020  1.540
 PB8  C36  O46   single    1.411  0.020  1.411
 PB8  C38  N42   single    1.445  0.020  1.445
 PB8  C1   H1    single    0.930  0.020  1.080
 PB8  C2   H2    single    0.930  0.020  1.080
 PB8  C3   H3    single    0.930  0.020  1.080
 PB8  C4   H4    single    0.930  0.020  1.080
 PB8  C5   H5    single    0.930  0.020  1.080
 PB8  C6   H6    single    0.930  0.020  1.080
 PB8  C7   H7    single    0.930  0.020  1.080
 PB8  C8   H8    single    0.930  0.020  1.080
 PB8  C9   H9    single    0.930  0.020  1.080
 PB8  C10  H10   single    0.930  0.020  1.080
 PB8  C11  H11   single    0.930  0.020  1.080
 PB8  C12  H12   single    0.930  0.020  1.080
 PB8  C22  H22   single    0.970  0.020  1.090
 PB8  C22  H22A  single    0.970  0.020  1.090
 PB8  C23  H23   single    0.970  0.020  1.090
 PB8  C23  H23A  single    0.970  0.020  1.090
 PB8  C24  H24   single    0.970  0.020  1.090
 PB8  C24  H24A  single    0.970  0.020  1.090
 PB8  C25  H25   single    0.970  0.020  1.090
 PB8  C25  H25A  single    0.970  0.020  1.090
 PB8  C26  H26   single    0.970  0.020  1.090
 PB8  C28  H28   single    0.970  0.020  1.090
 PB8  C28  H28A  single    0.970  0.020  1.090
 PB8  C28  H28B  single    0.970  0.020  1.090
 PB8  C29  H29   single    0.970  0.020  1.090
 PB8  C29  H29A  single    0.970  0.020  1.090
 PB8  C29  H29B  single    0.970  0.020  1.090
 PB8  C30  H30   single    0.970  0.020  1.090
 PB8  C30  H30A  single    0.970  0.020  1.090
 PB8  C30  H30B  single    0.970  0.020  1.090
 PB8  C31  H31   single    0.970  0.020  1.090
 PB8  C31  H31A  single    0.970  0.020  1.090
 PB8  C32  H32   single    0.970  0.020  1.090
 PB8  C32  H32A  single    0.970  0.020  1.090
 PB8  C33  H33   single    0.970  0.020  1.090
 PB8  C33  H33A  single    0.970  0.020  1.090
 PB8  C34  H34   single    0.970  0.020  1.090
 PB8  C34  H34A  single    0.970  0.020  1.090
 PB8  C35  H35   single    0.970  0.020  1.090
 PB8  C36  H36   single    0.970  0.020  1.090
 PB8  C37  H37   single    0.970  0.020  1.090
 PB8  C38  H38   single    0.970  0.020  1.090
 PB8  N39  HN39  single    0.890  0.020  1.040
 PB8  N41  HN41  single    0.860  0.020  1.020
 PB8  N42  HN42  single    0.860  0.020  1.020
 PB8  O46  HO46  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PB8  H1    C1   C5    120.26  3.000
 PB8  H1    C1   C4    120.22  3.000
 PB8  C5    C1   C4    119.52  3.000
 PB8  H2    C2   C6    120.04  3.000
 PB8  H2    C2   C3    120.30  3.000
 PB8  C6    C2   C3    119.66  3.000
 PB8  H3    C3   C7    120.09  3.000
 PB8  H3    C3   C2    120.36  3.000
 PB8  C7    C3   C2    119.55  3.000
 PB8  H4    C4   C8    119.81  3.000
 PB8  H4    C4   C1    120.04  3.000
 PB8  C8    C4   C1    120.14  3.000
 PB8  H5    C5   C9    119.82  3.000
 PB8  H5    C5   C1    120.08  3.000
 PB8  C9    C5   C1    120.10  3.000
 PB8  H6    C6   C13   119.21  3.000
 PB8  H6    C6   C2    119.61  3.000
 PB8  C13   C6   C2    121.18  3.000
 PB8  H7    C7   C14   119.29  3.000
 PB8  H7    C7   C3    119.76  3.000
 PB8  C14   C7   C3    120.95  3.000
 PB8  H8    C8   C15   119.49  3.000
 PB8  H8    C8   C4    119.64  3.000
 PB8  C15   C8   C4    120.87  3.000
 PB8  H9    C9   C15   119.34  3.000
 PB8  H9    C9   C5    119.75  3.000
 PB8  C15   C9   C5    120.91  3.000
 PB8  H10   C10  C17   119.98  3.000
 PB8  H10   C10  C16   121.08  3.000
 PB8  C17   C10  C16   118.94  3.000
 PB8  H11   C11  C18   119.90  3.000
 PB8  H11   C11  C16   121.02  3.000
 PB8  C18   C11  C16   119.08  3.000
 PB8  H12   C12  C18   121.80  3.000
 PB8  H12   C12  C17   121.77  3.000
 PB8  C18   C12  C17   116.43  3.000
 PB8  C22   C13  C14   121.00  3.000
 PB8  C22   C13  C6    120.00  3.000
 PB8  C14   C13  C6    119.00  3.000
 PB8  C23   C14  C13   120.19  3.000
 PB8  C23   C14  C7    120.13  3.000
 PB8  C13   C14  C7    119.66  3.000
 PB8  C31   C15  C9    120.38  3.000
 PB8  C31   C15  C8    121.13  3.000
 PB8  C9    C15  C8    118.46  3.000
 PB8  C32   C16  C11   119.86  3.000
 PB8  C32   C16  C10   120.50  3.000
 PB8  C11   C16  C10   119.62  3.000
 PB8  F47   C17  C12   118.23  3.000
 PB8  F47   C17  C10   118.75  3.000
 PB8  C12   C17  C10   123.02  3.000
 PB8  F48   C18  C12   118.19  3.000
 PB8  F48   C18  C11   118.89  3.000
 PB8  C12   C18  C11   122.91  3.000
 PB8  O43   C19  N40   126.36  3.000
 PB8  O43   C19  C27   125.74  3.000
 PB8  N40   C19  C27   107.90  3.000
 PB8  O44   C20  N41   123.73  3.000
 PB8  O44   C20  C28   122.32  3.000
 PB8  N41   C20  C28   113.94  3.000
 PB8  O45   C21  N42   124.32  3.000
 PB8  O45   C21  C35   121.72  3.000
 PB8  N42   C21  C35   113.95  3.000
 PB8  H22A  C22  H22   106.57  3.000
 PB8  H22A  C22  C26   110.37  3.000
 PB8  H22   C22  C26   109.04  3.000
 PB8  H22A  C22  C13   109.26  3.000
 PB8  H22   C22  C13   109.14  3.000
 PB8  C26   C22  C13   112.29  3.000
 PB8  H23A  C23  H23   106.35  3.000
 PB8  H23A  C23  N39   108.77  3.000
 PB8  H23   C23  N39   112.12  3.000
 PB8  H23A  C23  C14   109.83  3.000
 PB8  H23   C23  C14   108.40  3.000
 PB8  N39   C23  C14   111.25  3.000
 PB8  H24A  C24  H24   107.65  3.000
 PB8  H24A  C24  C27   113.65  3.000
 PB8  H24   C24  C27   109.49  3.000
 PB8  H24A  C24  C25   112.08  3.000
 PB8  H24   C24  C25   110.25  3.000
 PB8  C27   C24  C25   103.69  3.000
 PB8  H25A  C25  H25   107.41  3.000
 PB8  H25A  C25  N40   110.71  3.000
 PB8  H25   C25  N40   110.99  3.000
 PB8  H25A  C25  C24   112.61  3.000
 PB8  H25   C25  C24   112.13  3.000
 PB8  N40   C25  C24   103.02  3.000
 PB8  H26   C26  N39   111.29  3.000
 PB8  H26   C26  C36   108.84  3.000
 PB8  N39   C26  C36   110.73  3.000
 PB8  H26   C26  C22   107.78  3.000
 PB8  N39   C26  C22   107.67  3.000
 PB8  C36   C26  C22   110.49  3.000
 PB8  N41   C27  C33   113.88  3.000
 PB8  N41   C27  C24   106.73  3.000
 PB8  C33   C27  C24   115.85  3.000
 PB8  N41   C27  C19   106.97  3.000
 PB8  C33   C27  C19   111.53  3.000
 PB8  C24   C27  C19   100.76  3.000
 PB8  H28B  C28  H28A  108.42  3.000
 PB8  H28B  C28  H28   108.71  3.000
 PB8  H28A  C28  H28   107.83  3.000
 PB8  H28B  C28  C20   110.40  3.000
 PB8  H28A  C28  C20   108.61  3.000
 PB8  H28   C28  C20   112.75  3.000
 PB8  H29B  C29  H29A  107.61  3.000
 PB8  H29B  C29  H29   107.55  3.000
 PB8  H29A  C29  H29   107.71  3.000
 PB8  H29B  C29  C37   111.01  3.000
 PB8  H29A  C29  C37   111.75  3.000
 PB8  H29   C29  C37   111.01  3.000
 PB8  H30B  C30  H30A  106.71  3.000
 PB8  H30B  C30  H30   107.50  3.000
 PB8  H30A  C30  H30   107.87  3.000
 PB8  H30B  C30  C37   110.61  3.000
 PB8  H30A  C30  C37   112.73  3.000
 PB8  H30   C30  C37   111.16  3.000
 PB8  H31A  C31  H31   106.82  3.000
 PB8  H31A  C31  C34   109.26  3.000
 PB8  H31   C31  C34   109.84  3.000
 PB8  H31A  C31  C15   110.22  3.000
 PB8  H31   C31  C15   109.52  3.000
 PB8  C34   C31  C15   111.09  3.000
 PB8  H32A  C32  H32   106.68  3.000
 PB8  H32A  C32  C38   109.66  3.000
 PB8  H32   C32  C38   109.19  3.000
 PB8  H32A  C32  C16   109.64  3.000
 PB8  H32   C32  C16   109.44  3.000
 PB8  C38   C32  C16   112.07  3.000
 PB8  H33A  C33  H33   106.22  3.000
 PB8  H33A  C33  C37   108.95  3.000
 PB8  H33   C33  C37   108.13  3.000
 PB8  H33A  C33  C27   107.35  3.000
 PB8  H33   C33  C27   107.98  3.000
 PB8  C37   C33  C27   117.66  3.000
 PB8  H34A  C34  H34   106.73  3.000
 PB8  H34A  C34  C35   110.89  3.000
 PB8  H34   C34  C35   107.48  3.000
 PB8  H34A  C34  C31   110.07  3.000
 PB8  H34   C34  C31   108.84  3.000
 PB8  C35   C34  C31   112.59  3.000
 PB8  H35   C35  N40   105.97  3.000
 PB8  H35   C35  C34   106.76  3.000
 PB8  N40   C35  C34   115.37  3.000
 PB8  H35   C35  C21   108.31  3.000
 PB8  N40   C35  C21   109.29  3.000
 PB8  C34   C35  C21   110.79  3.000
 PB8  H36   C36  O46   105.84  3.000
 PB8  H36   C36  C38   106.62  3.000
 PB8  O46   C36  C38   110.50  3.000
 PB8  H36   C36  C26   107.58  3.000
 PB8  O46   C36  C26   111.32  3.000
 PB8  C38   C36  C26   114.46  3.000
 PB8  H37   C37  C33   108.29  3.000
 PB8  H37   C37  C30   108.22  3.000
 PB8  C33   C37  C30   113.95  3.000
 PB8  H37   C37  C29   107.63  3.000
 PB8  C33   C37  C29   108.83  3.000
 PB8  C30   C37  C29   109.72  3.000
 PB8  H38   C38  N42   106.35  3.000
 PB8  H38   C38  C36   108.86  3.000
 PB8  N42   C38  C36   108.38  3.000
 PB8  H38   C38  C32   108.95  3.000
 PB8  N42   C38  C32   110.92  3.000
 PB8  C36   C38  C32   113.14  3.000
 PB8  HN39  N39  C26   111.27  3.000
 PB8  HN39  N39  C23   107.85  3.000
 PB8  C26   N39  C23   111.49  3.000
 PB8  C35   N40  C25   118.20  3.000
 PB8  C35   N40  C19   125.23  3.000
 PB8  C25   N40  C19   112.87  3.000
 PB8  HN42  N42  C38   116.60  3.000
 PB8  HN42  N42  C21   118.92  3.000
 PB8  C38   N42  C21   124.46  3.000
 PB8  HO46  O46  C36   109.47  3.000
 PB8  HN41  N41  C27   116.10  3.000
 PB8  HN41  N41  C20   116.04  3.000
 PB8  C27   N41  C20   126.70  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
 PB8  CONST_01  C15   C8   C4   C1      0.00   0.0  0
 PB8  CONST_02  C15   C9   C5   C1      0.00   0.0  0
 PB8  CONST_03  C14   C7   C3   C2      0.00   0.0  0
 PB8  CONST_04  C14   C13  C6   C2      0.00   0.0  0
 PB8  CONST_05  C13   C6   C2   C3      0.00   0.0  0
 PB8  CONST_06  C13   C14  C7   C3      0.00   0.0  0
 PB8  CONST_07  C9    C5   C1   C4      0.00   0.0  0
 PB8  CONST_08  C9    C15  C8   C4      0.00   0.0  0
 PB8  CONST_09  C8    C4   C1   C5      0.00   0.0  0
 PB8  CONST_10  C8    C15  C9   C5      0.00   0.0  0
 PB8  CONST_11  C7    C3   C2   C6      0.00   0.0  0
 PB8  CONST_12  C7    C14  C13  C6      0.00   0.0  0
 PB8  CONST_13  C18   C11  C16  C10     0.00   0.0  0
 PB8  CONST_14  C18   C12  C17  C10     0.00   0.0  0
 PB8  CONST_15  C17   C10  C16  C11     0.00   0.0  0
 PB8  CONST_16  C17   C12  C18  C11     0.00   0.0  0
 PB8  CONST_17  C16   C10  C17  C12     0.00   0.0  0
 PB8  CONST_18  C16   C11  C18  C12     0.00   0.0  0
 PB8  CONST_19  C27   C19  N40  C25     0.00   0.0  0
 PB8  CONST_20  C31   C15  C8   C4    180.00   0.0  0
 PB8  CONST_21  C31   C15  C9   C5    180.00   0.0  0
 PB8  CONST_22  F47   C17  C10  C16   180.00   0.0  0
 PB8  CONST_23  F48   C18  C11  C16   180.00   0.0  0
 PB8  CONST_24  C32   C16  C10  C17   180.00   0.0  0
 PB8  CONST_25  F48   C18  C12  C17   180.00   0.0  0
 PB8  CONST_26  C32   C16  C11  C18   180.00   0.0  0
 PB8  CONST_27  F47   C17  C12  C18   180.00   0.0  0
 PB8  CONST_28  O43   C19  N40  C25   180.00   0.0  0
 PB8  CONST_30  H8    C8   C4   C1    180.00   0.0  0
 PB8  CONST_31  H9    C9   C5   C1    180.00   0.0  0
 PB8  CONST_32  H7    C7   C3   C2    180.00   0.0  0
 PB8  CONST_33  H6    C6   C2   C3    180.00   0.0  0
 PB8  CONST_34  H5    C5   C1   C4    180.00   0.0  0
 PB8  CONST_35  H4    C4   C1   C5    180.00   0.0  0
 PB8  CONST_36  H3    C3   C2   C6    180.00   0.0  0
 PB8  CONST_37  H2    C2   C3   C7    180.00   0.0  0
 PB8  CONST_38  H1    C1   C4   C8    180.00   0.0  0
 PB8  CONST_39  H11   C11  C16  C10   180.00   0.0  0
 PB8  CONST_40  H12   C12  C17  C10   180.00   0.0  0
 PB8  CONST_41  H10   C10  C16  C11   180.00   0.0  0
 PB8  CONST_43  C28   C20  N41  C27   180.00   0.0  0
 PB8  CONST_44  O44   C20  N41  C27     0.00   0.0  0
 PB8  CONST_45  C38   N42  C21  C35   180.00   0.0  0
 PB8  CONST_46  O45   C21  N42  C38     0.00   0.0  0
 PB8  CONST_47  HN41  N41  C20  C28     0.00   0.0  0
 PB8  CONST_48  HN42  N42  C21  C35     0.00   0.0  0
 PB8  Var_01    C26   C22  C13  C6    164.69  30.0  1
 PB8  Var_02    N39   C23  C14  C7    161.15  30.0  1
 PB8  Var_03    C26   N39  C23  C14    55.30  30.0  1
 PB8  Var_04    C24   C25  N40  C19    19.24  30.0  1
 PB8  Var_05    N40   C25  C24  C27   -32.23  30.0  1
 PB8  Var_06    C34   C31  C15  C8     90.93  30.0  2
 PB8  Var_07    C38   C32  C16  C10    95.90  30.0  2
 PB8  Var_08    C35   C34  C31  C15  -178.65  30.0  3
 PB8  Var_09    C29   C37  C33  C27   175.38  30.0  3
 PB8  Var_10    H30   C30  C37  C29    70.41  30.0  3
 PB8  Var_11    H29   C29  C37  C30    59.39  30.0  3
 PB8  Var_12    H28   C28  C20  N41   -36.62  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
 PB8  chir_01  C26  C22  C36  N39  positiv
 PB8  chir_02  C27  C24  C19  N41  positiv
 PB8  chir_03  C35  N40  C34  C21  negativ
 PB8  chir_04  C36  O46  C26  C38  positiv
 PB8  chir_05  C38  N42  C32  C36  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
 PB8  plan-1  C1    0.020
 PB8  plan-1  C4    0.020
 PB8  plan-1  C5    0.020
 PB8  plan-1  C8    0.020
 PB8  plan-1  C9    0.020
 PB8  plan-1  C15   0.020
 PB8  plan-1  C31   0.020
 PB8  plan-1  H1    0.020
 PB8  plan-1  H4    0.020
 PB8  plan-1  H5    0.020
 PB8  plan-1  H8    0.020
 PB8  plan-1  H9    0.020
 PB8  plan-2  C2    0.020
 PB8  plan-2  C3    0.020
 PB8  plan-2  C6    0.020
 PB8  plan-2  C7    0.020
 PB8  plan-2  C13   0.020
 PB8  plan-2  C14   0.020
 PB8  plan-2  C22   0.020
 PB8  plan-2  C23   0.020
 PB8  plan-2  H3    0.020
 PB8  plan-2  H6    0.020
 PB8  plan-2  H7    0.020
 PB8  plan-2  H2    0.020
 PB8  plan-3  C10   0.020
 PB8  plan-3  C11   0.020
 PB8  plan-3  C12   0.020
 PB8  plan-3  C16   0.020
 PB8  plan-3  C17   0.020
 PB8  plan-3  C18   0.020
 PB8  plan-3  C32   0.020
 PB8  plan-3  F47   0.020
 PB8  plan-3  F48   0.020
 PB8  plan-3  H10   0.020
 PB8  plan-3  H11   0.020
 PB8  plan-3  H12   0.020
 PB8  plan-4  C20   0.020
 PB8  plan-4  C27   0.020
 PB8  plan-4  C28   0.020
 PB8  plan-4  O44   0.020
 PB8  plan-4  N41   0.020
 PB8  plan-4  HN41  0.020
 PB8  plan-5  C21   0.020
 PB8  plan-5  C35   0.020
 PB8  plan-5  C38   0.020
 PB8  plan-5  N42   0.020
 PB8  plan-5  O45   0.020
 PB8  plan-5  HN42  0.020
 PB8  plan-6  C19   0.020
 PB8  plan-6  C25   0.020
 PB8  plan-6  C27   0.020
 PB8  plan-6  C35   0.020
 PB8  plan-6  N40   0.020
 PB8  plan-6  O43   0.020

