# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 22:15:28 2020
#   Inital geometry file: a 273 line input string
#   Ligand name: (2S,2'S)-N,N'-[(2S,5S)-3,3-difluoro-4,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
#
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
 A85  A85  '(2S,2'S)-N,N'-[(2S,5S)-3,3-difluoro-4,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)'  ligand  116  60  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A85
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
 A85  C1   C  C     0   0.733   0.5364   1.1292   6.6839
 A85  O2   O  O     0  -0.547  -0.0335   2.0540   7.2566
 A85  N3   N  NT    0  -0.477   1.1649   0.1304   7.3753
 A85  C4   C  CH3   0  -0.519   1.3166   0.2620   8.8077
 A85  C5   C  CH2   0  -0.434   1.3992  -1.1857   6.8099
 A85  C6   C  CR6   0   0.313   2.7869  -1.3454   6.2432
 A85  C7   C  CR16  0  -0.354   3.7292  -2.1799   6.8285
 A85  N8   N  N     0  -0.449   3.0544  -0.6341   5.1494
 A85  C9   C  CR16  0  -0.138   4.9907  -2.2707   6.2570
 A85  C10  C  CR16  0  -0.039   4.2602  -0.7206   4.6064
 A85  C11  C  CR16  0  -0.342   5.2663  -1.5255   5.1219
 A85  N21  N  NH1   0  -0.705   0.5993   1.0259   5.3309
 A85  C22  C  CH1   0  -0.167  -0.1322   1.9192   4.4730
 A85  C23  C  C     0   0.591  -0.5633   1.1043   3.2648
 A85  O24  O  O     0  -0.504   0.2300   0.3940   2.6525
 A85  C25  C  CH1   0  -0.235   0.6446   3.1928   4.0778
 A85  C26  C  CH3   0  -0.662   1.9754   2.9207   3.3865
 A85  C27  C  CH3   0  -0.679  -0.2278   4.1242   3.2423
 A85  N37  N  NH1   0  -0.608  -1.8505   1.2156   2.9085
 A85  C38  C  CH1   0  -0.302  -2.4947   0.3014   1.9978
 A85  C39  C  CH2   0  -0.544  -3.7042  -0.3441   2.7018
 A85  C40  C  CR6   0   0.149  -3.2537  -0.9495   4.0037
 A85  C41  C  CR16  0  -0.325  -3.4936  -0.3101   5.2163
 A85  C42  C  CR16  0  -0.227  -2.9977  -0.8301   6.4049
 A85  C43  C  CR16  0  -0.264  -2.2586  -2.0042   6.3956
 A85  C44  C  CR16  0  -0.237  -2.0241  -2.6581   5.1923
 A85  C45  C  CR16  0  -0.298  -2.5192  -2.1332   4.0074
 A85  C46  C  CT    0   0.833  -2.8640   1.0017   0.6794
 A85  F1   F  F     0  -0.339  -3.4334   2.1938   0.9923
 A85  F2   F  F     0  -0.342  -3.8366   0.2801   0.0509
 A85  C49  C  CT    0   0.364  -1.7206   1.2421  -0.3539
 A85  O47  O  OH1   0  -0.671  -0.5608   1.7101   0.2615
 A85  O48  O  OH1   0  -0.660  -2.1900   2.2529  -1.1680
 A85  N50  N  NH1   0  -0.667  -0.4371   0.4111  -2.2126
 A85  C51  C  CH1   0  -0.134  -1.4179  -0.0073  -1.2323
 A85  C52  C  CH2   0  -0.584  -0.9378  -1.2753  -0.5020
 A85  C53  C  CR6   0   0.154  -0.5099  -2.3235  -1.4918
 A85  C54  C  CR16  0  -0.321   0.8137  -2.4091  -1.9150
 A85  C55  C  CR16  0  -0.219   1.1851  -3.3009  -2.9121
 A85  C56  C  CR16  0  -0.264   0.2360  -4.1350  -3.4859
 A85  C57  C  CR16  0  -0.242  -1.0817  -4.0770  -3.0512
 A85  C58  C  CR16  0  -0.285  -1.4506  -3.1737  -2.0650
 A85  N81  N  NH1   0  -0.677   0.6810  -0.3856  -5.5618
 A85  C82  C  CH1   0  -0.202   0.7725   0.3063  -4.3069
 A85  O84  O  O     0  -0.454  -1.5154  -0.3895  -4.0389
 A85  C85  C  CH1   0  -0.221   1.0264   1.8219  -4.4748
 A85  C86  C  CH3   0  -0.662   2.3404   2.0670  -5.2055
 A85  C87  C  CH3   0  -0.672  -0.1221   2.5290  -5.1849
 A85  O98  O  O     0  -0.542   2.7544  -1.3017  -5.4392
 A85  N99  N  NT    0  -0.478   1.4014  -1.8894  -7.1622
 A85  C2   C  CH3   0  -0.514   2.4830  -2.6427  -7.7641
 A85  C3   C  CH2   0  -0.413   0.2981  -1.5087  -8.0127
 A85  C8   C  CR6   0   0.245   0.3976  -0.1038  -8.5657
 A85  C12  C  CR16  0  -0.335  -0.7527   0.6357  -8.8185
 A85  N10  N  N     0  -0.406   1.6140   0.3678  -8.8071
 A85  C13  C  CR16  0  -0.150  -0.6262   1.9122  -9.3422
 A85  C14  C  CR16  0  -0.074   1.7292   1.5935  -9.3040
 A85  C15  C  CR16  0  -0.327   0.6447   2.4081  -9.5912
 A85  H12  H  HCH3  0   0.248   1.5178   1.2939   9.0832
 A85  H13  H  HCH3  0   0.228   0.4330  -0.0761   9.3569
 A85  H14  H  HCH3  0   0.238   2.1658  -0.3384   9.1317
 A85  H15  H  HCH2  0   0.278   1.2313  -1.9307   7.5896
 A85  H16  H  HCH2  0   0.282   0.6611  -1.3869   6.0304
 A85  H17  H  HCR6  0   0.273   3.4788  -2.7460   7.7159
 A85  H18  H  HCR6  0   0.278   5.7440  -2.9137   6.6923
 A85  H19  H  HCR6  0   0.267   4.4337  -0.1257   3.7171
 A85  H20  H  HCR6  0   0.274   6.2347  -1.5628   4.6432
 A85  H28  H  HNH1  0   0.424   1.3449   0.4698   4.9196
 A85  H29  H  HCH1  0   0.268  -1.0216   2.2458   5.0173
 A85  H30  H  HCH1  0   0.242   0.8550   3.6900   5.0298
 A85  H31  H  HCH3  0   0.230   2.5371   3.8513   3.2937
 A85  H32  H  HCH3  0   0.228   2.5967   2.2226   3.9492
 A85  H33  H  HCH3  0   0.220   1.8422   2.5198   2.3812
 A85  H34  H  HCH3  0   0.227  -0.4598   3.6951   2.2656
 A85  H35  H  HCH3  0   0.230  -1.1733   4.3483   3.7406
 A85  H36  H  HCH3  0   0.238   0.2840   5.0709   3.0675
 A85  H59  H  HNH1  0   0.407  -2.4481   1.8064   3.4654
 A85  H60  H  HCH1  0   0.301  -1.7804  -0.4950   1.7949
 A85  H61  H  HCH2  0   0.274  -4.4833   0.4018   2.8770
 A85  H62  H  HCH2  0   0.282  -4.1307  -1.1135   2.0581
 A85  H63  H  HCR6  0   0.251  -4.0735   0.6058   5.2345
 A85  H64  H  HCR6  0   0.253  -3.1883  -0.3166   7.3382
 A85  H65  H  HCR6  0   0.252  -1.8677  -2.4077   7.3208
 A85  H66  H  HCR6  0   0.255  -1.4547  -3.5788   5.1764
 A85  H67  H  HCR6  0   0.246  -2.3314  -2.6517   3.0736
 A85  H68  H  HOH1  0   0.470  -0.1628   1.0584   0.8628
 A85  H69  H  HOH1  0   0.456  -1.6446   2.2733  -1.9662
 A85  H72  H  HNH1  0   0.403   0.4778   0.6470  -1.8547
 A85  H73  H  HCH1  0   0.289  -2.3226  -0.2616  -1.7831
 A85  H74  H  HCH2  0   0.256  -0.1108  -1.0506   0.1775
 A85  H75  H  HCH2  0   0.262  -1.7546  -1.6757   0.1011
 A85  H76  H  HCR6  0   0.252   1.5622  -1.7655  -1.4667
 A85  H77  H  HCR6  0   0.248   2.2131  -3.3344  -3.2471
 A85  H78  H  HCR6  0   0.249   0.5213  -4.8297  -4.2654
 A85  H79  H  HCR6  0   0.252  -1.8253  -4.7321  -3.4870
 A85  H80  H  HCR6  0   0.243  -2.4844  -3.1235  -1.7426
 A85  H88  H  HNH1  0   0.388  -0.2575  -0.5118  -5.9051
 A85  H89  H  HCH1  0   0.282   1.6084  -0.1148  -3.7426
 A85  H90  H  HCH1  0   0.227   1.1214   2.2422  -3.4676
 A85  H91  H  HCH3  0   0.230   2.5585   3.1354  -5.2363
 A85  H92  H  HCH3  0   0.228   3.1766   1.5669  -4.7169
 A85  H93  H  HCH3  0   0.231   2.2869   1.7102  -6.2347
 A85  H94  H  HCH3  0   0.231  -0.2783   2.1227  -6.1865
 A85  H95  H  HCH3  0   0.227  -1.0652   2.4578  -4.6395
 A85  H96  H  HCH3  0   0.236   0.1010   3.5909  -5.2959
 A85  H1   H  HCH3  0   0.243   3.0133  -3.2247  -7.0151
 A85  H10  H  HCH3  0   0.237   2.0620  -3.3379  -8.4875
 A85  H11  H  HCH3  0   0.227   3.1988  -2.0010  -8.2832
 A85  H2   H  HCH2  0   0.293   0.2686  -2.2122  -8.8468
 A85  H3   H  HCH2  0   0.266  -0.6635  -1.6402  -7.5068
 A85  H4   H  HCR6  0   0.268  -1.7281   0.2215  -8.5967
 A85  H5   H  HCR6  0   0.273  -1.5046   2.5117  -9.5424
 A85  H6   H  HCR6  0   0.262   2.7385   1.9475  -9.4830
 A85  H7   H  HCR6  0   0.269   0.7972   3.4005  -9.9925
 A85  C83  C  C     0   0.572  -0.5086   0.0531  -3.5192
 A85  C97  C  C     0   0.764   1.6769  -1.1978  -6.0144

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
 A85  C1   O2   double    1.228  0.020  1.228
 A85  C1   N3   single    1.368  0.020  1.368
 A85  C1   N21  single    1.358  0.020  1.358
 A85  N3   C4   single    1.446  0.020  1.446
 A85  N3   C5   single    1.451  0.020  1.451
 A85  C4   H12  single    0.970  0.020  1.090
 A85  C4   H13  single    0.970  0.020  1.090
 A85  C4   H14  single    0.970  0.020  1.090
 A85  C5   C6   single    1.507  0.020  1.507
 A85  C5   H15  single    0.970  0.020  1.090
 A85  C5   H16  single    0.970  0.020  1.090
 A85  C6   C7   aromatic  1.388  0.020  1.388
 A85  C6   N8   aromatic  1.332  0.020  1.332
 A85  C7   C9   aromatic  1.388  0.020  1.388
 A85  C7   H17  single    0.930  0.020  1.080
 A85  N8   C10  aromatic  1.325  0.020  1.325
 A85  C9   C11  aromatic  1.385  0.020  1.385
 A85  C9   H18  single    0.930  0.020  1.080
 A85  C10  C11  aromatic  1.388  0.020  1.388
 A85  C10  H19  single    0.930  0.020  1.080
 A85  C11  H20  single    0.930  0.020  1.080
 A85  N21  C22  single    1.438  0.020  1.438
 A85  N21  H28  single    0.860  0.020  1.020
 A85  C22  C23  single    1.520  0.020  1.520
 A85  C22  C25  single    1.543  0.020  1.543
 A85  C22  H29  single    0.970  0.020  1.090
 A85  C23  O24  double    1.228  0.020  1.228
 A85  C23  N37  single    1.340  0.020  1.340
 A85  C25  C26  single    1.524  0.020  1.524
 A85  C25  C27  single    1.525  0.020  1.525
 A85  C25  H30  single    0.970  0.020  1.090
 A85  C26  H31  single    0.970  0.020  1.090
 A85  C26  H32  single    0.970  0.020  1.090
 A85  C26  H33  single    0.970  0.020  1.090
 A85  C27  H34  single    0.970  0.020  1.090
 A85  C27  H35  single    0.970  0.020  1.090
 A85  C27  H36  single    0.970  0.020  1.090
 A85  N37  C38  single    1.442  0.020  1.442
 A85  N37  H59  single    0.860  0.020  1.020
 A85  C38  C39  single    1.541  0.020  1.541
 A85  C38  C46  single    1.538  0.020  1.538
 A85  C38  H60  single    0.970  0.020  1.090
 A85  C39  C40  single    1.505  0.020  1.505
 A85  C39  H61  single    0.970  0.020  1.090
 A85  C39  H62  single    0.970  0.020  1.090
 A85  C40  C41  aromatic  1.392  0.020  1.392
 A85  C40  C45  aromatic  1.393  0.020  1.393
 A85  C41  C42  aromatic  1.389  0.020  1.389
 A85  C41  H63  single    0.930  0.020  1.080
 A85  C42  C43  aromatic  1.387  0.020  1.387
 A85  C42  H64  single    0.930  0.020  1.080
 A85  C43  C44  aromatic  1.389  0.020  1.389
 A85  C43  H65  single    0.930  0.020  1.080
 A85  C44  C45  aromatic  1.387  0.020  1.387
 A85  C44  H66  single    0.930  0.020  1.080
 A85  C45  H67  single    0.930  0.020  1.080
 A85  C46  F1   single    1.358  0.020  1.358
 A85  C46  F2   single    1.364  0.020  1.364
 A85  C46  C49  single    1.560  0.020  1.560
 A85  C49  O47  single    1.394  0.020  1.394
 A85  C49  O48  single    1.380  0.020  1.380
 A85  C49  C51  single    1.557  0.020  1.557
 A85  O47  H68  single    0.850  0.020  0.980
 A85  O48  H69  single    0.850  0.020  0.980
 A85  N50  C51  single    1.448  0.020  1.448
 A85  N50  C83  single    1.357  0.020  1.357
 A85  N50  H72  single    0.890  0.020  1.040
 A85  C51  C52  single    1.540  0.020  1.540
 A85  C51  H73  single    0.970  0.020  1.090
 A85  C52  C53  single    1.504  0.020  1.504
 A85  C52  H74  single    0.970  0.020  1.090
 A85  C52  H75  single    0.970  0.020  1.090
 A85  C53  C54  aromatic  1.392  0.020  1.392
 A85  C53  C58  aromatic  1.391  0.020  1.391
 A85  C54  C55  aromatic  1.388  0.020  1.388
 A85  C54  H76  single    0.930  0.020  1.080
 A85  C55  C56  aromatic  1.388  0.020  1.388
 A85  C55  H77  single    0.930  0.020  1.080
 A85  C56  C57  aromatic  1.389  0.020  1.389
 A85  C56  H78  single    0.930  0.020  1.080
 A85  C57  C58  aromatic  1.387  0.020  1.387
 A85  C57  H79  single    0.930  0.020  1.080
 A85  C58  H80  single    0.930  0.020  1.080
 A85  N81  C82  single    1.436  0.020  1.436
 A85  N81  C97  single    1.362  0.020  1.362
 A85  N81  H88  single    0.890  0.020  1.040
 A85  C82  C83  single    1.525  0.020  1.525
 A85  C82  C85  single    1.546  0.020  1.546
 A85  C82  H89  single    0.970  0.020  1.090
 A85  C83  O84  double    1.216  0.020  1.216
 A85  C85  C86  single    1.523  0.020  1.523
 A85  C85  C87  single    1.524  0.020  1.524
 A85  C85  H90  single    0.970  0.020  1.090
 A85  C86  H91  single    0.970  0.020  1.090
 A85  C86  H92  single    0.970  0.020  1.090
 A85  C86  H93  single    0.970  0.020  1.090
 A85  C87  H94  single    0.970  0.020  1.090
 A85  C87  H95  single    0.970  0.020  1.090
 A85  C87  H96  single    0.970  0.020  1.090
 A85  C97  O98  double    1.226  0.020  1.226
 A85  C97  N99  single    1.368  0.020  1.368
 A85  N99  C2   single    1.449  0.020  1.449
 A85  N99  C3   single    1.444  0.020  1.444
 A85  C2   H1   single    0.970  0.020  1.090
 A85  C2   H10  single    0.970  0.020  1.090
 A85  C2   H11  single    0.970  0.020  1.090
 A85  C3   C8   single    1.513  0.020  1.513
 A85  C3   H2   single    0.970  0.020  1.090
 A85  C3   H3   single    0.970  0.020  1.090
 A85  C8   C12  aromatic  1.391  0.020  1.391
 A85  C8   N10  aromatic  1.327  0.020  1.327
 A85  C12  C13  aromatic  1.385  0.020  1.385
 A85  C12  H4   single    0.930  0.020  1.080
 A85  N10  C14  aromatic  1.328  0.020  1.328
 A85  C13  C15  aromatic  1.387  0.020  1.387
 A85  C13  H5   single    0.930  0.020  1.080
 A85  C14  C15  aromatic  1.386  0.020  1.386
 A85  C14  H6   single    0.930  0.020  1.080
 A85  C15  H7   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
 A85  N21  C1   N3   115.26  3.000
 A85  N21  C1   O2   122.91  3.000
 A85  N3   C1   O2   121.83  3.000
 A85  C5   N3   C4   116.83  3.000
 A85  C5   N3   C1   122.64  3.000
 A85  C4   N3   C1   118.84  3.000
 A85  H14  C4   H13  108.06  3.000
 A85  H14  C4   H12  107.67  3.000
 A85  H13  C4   H12  108.41  3.000
 A85  H14  C4   N3   109.04  3.000
 A85  H13  C4   N3   112.60  3.000
 A85  H12  C4   N3   110.91  3.000
 A85  H16  C5   H15  106.27  3.000
 A85  H16  C5   C6   109.53  3.000
 A85  H15  C5   C6   109.75  3.000
 A85  H16  C5   N3   109.63  3.000
 A85  H15  C5   N3   108.41  3.000
 A85  C6   C5   N3   113.02  3.000
 A85  N8   C6   C7   122.07  3.000
 A85  N8   C6   C5   115.92  3.000
 A85  C7   C6   C5   122.01  3.000
 A85  H17  C7   C9   120.92  3.000
 A85  H17  C7   C6   120.22  3.000
 A85  C9   C7   C6   118.86  3.000
 A85  C10  N8   C6   118.98  3.000
 A85  H18  C9   C11  120.72  3.000
 A85  H18  C9   C7   120.40  3.000
 A85  C11  C9   C7   118.88  3.000
 A85  H19  C10  C11  120.47  3.000
 A85  H19  C10  N8   116.49  3.000
 A85  C11  C10  N8   123.04  3.000
 A85  H20  C11  C10  120.33  3.000
 A85  H20  C11  C9   121.50  3.000
 A85  C10  C11  C9   118.17  3.000
 A85  H28  N21  C22  118.11  3.000
 A85  H28  N21  C1   118.58  3.000
 A85  C22  N21  C1   121.55  3.000
 A85  H29  C22  C25  106.89  3.000
 A85  H29  C22  C23  108.99  3.000
 A85  C25  C22  C23  112.44  3.000
 A85  H29  C22  N21  107.61  3.000
 A85  C25  C22  N21  114.16  3.000
 A85  C23  C22  N21  106.58  3.000
 A85  N37  C23  O24  122.40  3.000
 A85  N37  C23  C22  116.06  3.000
 A85  O24  C23  C22  121.55  3.000
 A85  H30  C25  C27  108.00  3.000
 A85  H30  C25  C26  107.92  3.000
 A85  C27  C25  C26  111.10  3.000
 A85  H30  C25  C22  104.41  3.000
 A85  C27  C25  C22  110.87  3.000
 A85  C26  C25  C22  114.10  3.000
 A85  H33  C26  H32  108.05  3.000
 A85  H33  C26  H31  107.35  3.000
 A85  H32  C26  H31  107.25  3.000
 A85  H33  C26  C25  112.15  3.000
 A85  H32  C26  C25  112.18  3.000
 A85  H31  C26  C25  109.63  3.000
 A85  H36  C27  H35  107.54  3.000
 A85  H36  C27  H34  107.32  3.000
 A85  H35  C27  H34  107.76  3.000
 A85  H36  C27  C25  110.45  3.000
 A85  H35  C27  C25  111.75  3.000
 A85  H34  C27  C25  111.81  3.000
 A85  H59  N37  C38  117.10  3.000
 A85  H59  N37  C23  118.11  3.000
 A85  C38  N37  C23  122.97  3.000
 A85  H60  C38  C46  109.32  3.000
 A85  H60  C38  C39  107.07  3.000
 A85  C46  C38  C39  113.20  3.000
 A85  H60  C38  N37  106.75  3.000
 A85  C46  C38  N37  111.10  3.000
 A85  C39  C38  N37  109.12  3.000
 A85  H62  C39  H61  107.31  3.000
 A85  H62  C39  C40  110.13  3.000
 A85  H61  C39  C40  110.45  3.000
 A85  H62  C39  C38  109.45  3.000
 A85  H61  C39  C38  110.30  3.000
 A85  C40  C39  C38  109.20  3.000
 A85  C45  C40  C41  118.62  3.000
 A85  C45  C40  C39  120.13  3.000
 A85  C41  C40  C39  121.16  3.000
 A85  H63  C41  C42  119.53  3.000
 A85  H63  C41  C40  119.67  3.000
 A85  C42  C41  C40  120.80  3.000
 A85  H64  C42  C43  120.08  3.000
 A85  H64  C42  C41  119.84  3.000
 A85  C43  C42  C41  120.08  3.000
 A85  H65  C43  C44  120.26  3.000
 A85  H65  C43  C42  120.14  3.000
 A85  C44  C43  C42  119.60  3.000
 A85  H66  C44  C45  119.80  3.000
 A85  H66  C44  C43  120.11  3.000
 A85  C45  C44  C43  120.09  3.000
 A85  H67  C45  C44  119.51  3.000
 A85  H67  C45  C40  119.69  3.000
 A85  C44  C45  C40  120.80  3.000
 A85  C49  C46  F2   107.39  3.000
 A85  C49  C46  F1   108.95  3.000
 A85  F2   C46  F1   105.77  3.000
 A85  C49  C46  C38  117.52  3.000
 A85  F2   C46  C38  108.98  3.000
 A85  F1   C46  C38  107.64  3.000
 A85  C51  C49  O48  108.72  3.000
 A85  C51  C49  O47  110.90  3.000
 A85  O48  C49  O47  107.30  3.000
 A85  C51  C49  C46  113.12  3.000
 A85  O48  C49  C46  104.73  3.000
 A85  O47  C49  C46  111.67  3.000
 A85  H68  O47  C49  112.88  3.000
 A85  H69  O48  C49  108.09  3.000
 A85  H72  N50  C83  116.77  3.000
 A85  H72  N50  C51  116.17  3.000
 A85  C83  N50  C51  122.68  3.000
 A85  H73  C51  C52  107.85  3.000
 A85  H73  C51  N50  106.72  3.000
 A85  C52  C51  N50  110.34  3.000
 A85  H73  C51  C49  108.13  3.000
 A85  C52  C51  C49  116.98  3.000
 A85  N50  C51  C49  106.36  3.000
 A85  H75  C52  H74  107.33  3.000
 A85  H75  C52  C53  108.71  3.000
 A85  H74  C52  C53  109.70  3.000
 A85  H75  C52  C51  109.32  3.000
 A85  H74  C52  C51  111.18  3.000
 A85  C53  C52  C51  110.51  3.000
 A85  C58  C53  C54  118.68  3.000
 A85  C58  C53  C52  120.31  3.000
 A85  C54  C53  C52  120.89  3.000
 A85  H76  C54  C55  119.57  3.000
 A85  H76  C54  C53  119.61  3.000
 A85  C55  C54  C53  120.81  3.000
 A85  H77  C55  C56  120.22  3.000
 A85  H77  C55  C54  119.78  3.000
 A85  C56  C55  C54  120.00  3.000
 A85  H78  C56  C57  120.15  3.000
 A85  H78  C56  C55  120.21  3.000
 A85  C57  C56  C55  119.63  3.000
 A85  H79  C57  C58  119.84  3.000
 A85  H79  C57  C56  120.03  3.000
 A85  C58  C57  C56  120.13  3.000
 A85  H80  C58  C57  119.68  3.000
 A85  H80  C58  C53  119.60  3.000
 A85  C57  C58  C53  120.72  3.000
 A85  H88  N81  C97  119.55  3.000
 A85  H88  N81  C82  114.69  3.000
 A85  C97  N81  C82  122.07  3.000
 A85  H89  C82  C85  107.95  3.000
 A85  H89  C82  C83  108.17  3.000
 A85  C85  C82  C83  110.91  3.000
 A85  H89  C82  N81  108.32  3.000
 A85  C85  C82  N81  112.83  3.000
 A85  C83  C82  N81  108.53  3.000
 A85  H90  C85  C87  108.40  3.000
 A85  H90  C85  C86  107.73  3.000
 A85  C87  C85  C86  110.60  3.000
 A85  H90  C85  C82  106.89  3.000
 A85  C87  C85  C82  112.44  3.000
 A85  C86  C85  C82  110.58  3.000
 A85  H93  C86  H92  108.09  3.000
 A85  H93  C86  H91  107.67  3.000
 A85  H92  C86  H91  107.98  3.000
 A85  H93  C86  C85  110.96  3.000
 A85  H92  C86  C85  111.90  3.000
 A85  H91  C86  C85  110.10  3.000
 A85  H96  C87  H95  106.92  3.000
 A85  H96  C87  H94  107.34  3.000
 A85  H95  C87  H94  108.08  3.000
 A85  H96  C87  C85  110.18  3.000
 A85  H95  C87  C85  112.83  3.000
 A85  H94  C87  C85  111.25  3.000
 A85  C3   N99  C2   117.56  3.000
 A85  C3   N99  C97  120.97  3.000
 A85  C2   N99  C97  117.45  3.000
 A85  H11  C2   H10  108.23  3.000
 A85  H11  C2   H1   108.80  3.000
 A85  H10  C2   H1   107.75  3.000
 A85  H11  C2   N99  112.40  3.000
 A85  H10  C2   N99  108.63  3.000
 A85  H1   C2   N99  110.88  3.000
 A85  H3   C3   H2   104.60  3.000
 A85  H3   C3   C8   109.77  3.000
 A85  H2   C3   C8   108.72  3.000
 A85  H3   C3   N99  111.55  3.000
 A85  H2   C3   N99  107.50  3.000
 A85  C8   C3   N99  114.19  3.000
 A85  N10  C8   C12  122.43  3.000
 A85  N10  C8   C3   117.18  3.000
 A85  C12  C8   C3   120.38  3.000
 A85  H4   C12  C13  120.81  3.000
 A85  H4   C12  C8   120.30  3.000
 A85  C13  C12  C8   118.89  3.000
 A85  C14  N10  C8   118.41  3.000
 A85  H5   C13  C15  120.83  3.000
 A85  H5   C13  C12  120.41  3.000
 A85  C15  C13  C12  118.75  3.000
 A85  H6   C14  C15  120.14  3.000
 A85  H6   C14  N10  116.35  3.000
 A85  C15  C14  N10  123.51  3.000
 A85  H7   C15  C14  120.38  3.000
 A85  H7   C15  C13  121.61  3.000
 A85  C14  C15  C13  118.00  3.000
 A85  O84  C83  C82  122.35  3.000
 A85  O84  C83  N50  123.44  3.000
 A85  C82  C83  N50  114.17  3.000
 A85  N99  C97  O98  121.86  3.000
 A85  N99  C97  N81  115.65  3.000
 A85  O98  C97  N81  122.49  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
 A85  CONST_01  C11  C9   C7   C6      0.00   0.0  0
 A85  CONST_02  C11  C10  N8   C6      0.00   0.0  0
 A85  CONST_03  C10  N8   C6   C7      0.00   0.0  0
 A85  CONST_04  C10  C11  C9   C7      0.00   0.0  0
 A85  CONST_05  C9   C7   C6   N8      0.00   0.0  0
 A85  CONST_06  C9   C11  C10  N8      0.00   0.0  0
 A85  CONST_07  C43  C42  C41  C40     0.00   0.0  0
 A85  CONST_08  C43  C44  C45  C40     0.00   0.0  0
 A85  CONST_09  C44  C45  C40  C41     0.00   0.0  0
 A85  CONST_10  C44  C43  C42  C41     0.00   0.0  0
 A85  CONST_11  C45  C40  C41  C42     0.00   0.0  0
 A85  CONST_12  C45  C44  C43  C42     0.00   0.0  0
 A85  CONST_13  C56  C55  C54  C53     0.00   0.0  0
 A85  CONST_14  C56  C57  C58  C53     0.00   0.0  0
 A85  CONST_15  C57  C58  C53  C54     0.00   0.0  0
 A85  CONST_16  C57  C56  C55  C54     0.00   0.0  0
 A85  CONST_17  C58  C53  C54  C55     0.00   0.0  0
 A85  CONST_18  C58  C57  C56  C55     0.00   0.0  0
 A85  CONST_19  C15  C13  C12  C8      0.00   0.0  0
 A85  CONST_20  C15  C14  N10  C8      0.00   0.0  0
 A85  CONST_21  C14  N10  C8   C12     0.00   0.0  0
 A85  CONST_22  C14  C15  C13  C12     0.00   0.0  0
 A85  CONST_23  C13  C12  C8   N10     0.00   0.0  0
 A85  CONST_24  C13  C15  C14  N10     0.00   0.0  0
 A85  CONST_25  C9   C7   C6   C5    180.00   0.0  0
 A85  CONST_26  C10  N8   C6   C5    180.00   0.0  0
 A85  CONST_27  C42  C41  C40  C39   180.00   0.0  0
 A85  CONST_28  C44  C45  C40  C39   180.00   0.0  0
 A85  CONST_29  C55  C54  C53  C52   180.00   0.0  0
 A85  CONST_30  C57  C58  C53  C52   180.00   0.0  0
 A85  CONST_31  C13  C12  C8   C3    180.00   0.0  0
 A85  CONST_32  C14  N10  C8   C3    180.00   0.0  0
 A85  CONST_33  H18  C9   C7   C6    180.00   0.0  0
 A85  CONST_34  H19  C10  N8   C6    180.00   0.0  0
 A85  CONST_35  H20  C11  C9   C7    180.00   0.0  0
 A85  CONST_36  H17  C7   C6   N8    180.00   0.0  0
 A85  CONST_37  H64  C42  C41  C40   180.00   0.0  0
 A85  CONST_38  H66  C44  C45  C40   180.00   0.0  0
 A85  CONST_39  H67  C45  C40  C41   180.00   0.0  0
 A85  CONST_40  H65  C43  C42  C41   180.00   0.0  0
 A85  CONST_41  H63  C41  C42  C43   180.00   0.0  0
 A85  CONST_42  H77  C55  C54  C53   180.00   0.0  0
 A85  CONST_43  H79  C57  C58  C53   180.00   0.0  0
 A85  CONST_44  H80  C58  C53  C54   180.00   0.0  0
 A85  CONST_45  H78  C56  C55  C54   180.00   0.0  0
 A85  CONST_46  H76  C54  C55  C56   180.00   0.0  0
 A85  CONST_47  H5   C13  C12  C8    180.00   0.0  0
 A85  CONST_48  H6   C14  N10  C8    180.00   0.0  0
 A85  CONST_49  H7   C15  C13  C12   180.00   0.0  0
 A85  CONST_50  H4   C12  C8   N10   180.00   0.0  0
 A85  CONST_51  C4   N3   C1   O2      0.00   0.0  0
 A85  CONST_53  C22  N21  C1   O2      0.00   0.0  0
 A85  CONST_54  C38  N37  C23  C22   180.00   0.0  0
 A85  CONST_55  C38  N37  C23  O24     0.00   0.0  0
 A85  CONST_56  C82  C83  N50  C51   180.00   0.0  0
 A85  CONST_58  O98  C97  N81  C82     0.00   0.0  0
 A85  CONST_59  C2   N99  C97  O98     0.00   0.0  0
 A85  CONST_61  C22  N21  C1   N3    180.00   0.0  0
 A85  CONST_62  N21  C1   N3   C4    180.00   0.0  0
 A85  CONST_64  C2   N99  C97  N81   180.00   0.0  0
 A85  CONST_66  N99  C97  N81  C82   180.00   0.0  0
 A85  CONST_68  H59  N37  C23  C22     0.00   0.0  0
 A85  CONST_69  H72  N50  C83  C82     0.00   0.0  0
 A85  Var_01    C7   C6   C5   N3    111.27  30.0  2
 A85  Var_02    C41  C40  C39  C38   102.19  30.0  2
 A85  Var_03    C54  C53  C52  C51    91.64  30.0  2
 A85  Var_04    C12  C8   C3   N99  -148.64  30.0  2
 A85  Var_05    C6   C5   N3   C1     97.36  30.0  3
 A85  Var_06    C8   C3   N99  C97    60.35  30.0  3
 A85  Var_07    O47  C49  C46  C38   -43.69  30.0  3
 A85  Var_08    H12  C4   N3   C1    -37.14  30.0  3
 A85  Var_09    H31  C26  C25  C22  -170.40  30.0  3
 A85  Var_10    H34  C27  C25  C22   -67.31  30.0  3
 A85  Var_11    H91  C86  C85  C82  -174.65  30.0  3
 A85  Var_12    H94  C87  C85  C82   -60.29  30.0  3
 A85  Var_13    H1   C2   N99  C97    46.56  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
 A85  chir_01  C22  N21  C23  C25  positiv
 A85  chir_02  C38  N37  C39  C46  negativ
 A85  chir_03  C51  N50  C52  C49  negativ
 A85  chir_04  C82  N81  C83  C85  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
 A85  plan-1  C5   0.020
 A85  plan-1  C6   0.020
 A85  plan-1  C7   0.020
 A85  plan-1  N8   0.020
 A85  plan-1  C9   0.020
 A85  plan-1  C10  0.020
 A85  plan-1  C11  0.020
 A85  plan-1  H17  0.020
 A85  plan-1  H18  0.020
 A85  plan-1  H19  0.020
 A85  plan-1  H20  0.020
 A85  plan-2  N81  0.020
 A85  plan-2  C82  0.020
 A85  plan-2  O98  0.020
 A85  plan-2  N99  0.020
 A85  plan-2  C2   0.020
 A85  plan-2  C3   0.020
 A85  plan-2  H88  0.020
 A85  plan-2  C97  0.020
 A85  plan-3  C39  0.020
 A85  plan-3  C40  0.020
 A85  plan-3  C41  0.020
 A85  plan-3  C42  0.020
 A85  plan-3  C43  0.020
 A85  plan-3  C44  0.020
 A85  plan-3  C45  0.020
 A85  plan-3  H63  0.020
 A85  plan-3  H64  0.020
 A85  plan-3  H65  0.020
 A85  plan-3  H66  0.020
 A85  plan-3  H67  0.020
 A85  plan-4  C52  0.020
 A85  plan-4  C53  0.020
 A85  plan-4  C54  0.020
 A85  plan-4  C55  0.020
 A85  plan-4  C56  0.020
 A85  plan-4  C57  0.020
 A85  plan-4  C58  0.020
 A85  plan-4  H76  0.020
 A85  plan-4  H77  0.020
 A85  plan-4  H78  0.020
 A85  plan-4  H79  0.020
 A85  plan-4  H80  0.020
 A85  plan-5  C3   0.020
 A85  plan-5  C8   0.020
 A85  plan-5  C12  0.020
 A85  plan-5  N10  0.020
 A85  plan-5  C13  0.020
 A85  plan-5  C14  0.020
 A85  plan-5  C15  0.020
 A85  plan-5  H4   0.020
 A85  plan-5  H5   0.020
 A85  plan-5  H6   0.020
 A85  plan-5  H7   0.020
 A85  plan-6  C1   0.020
 A85  plan-6  O2   0.020
 A85  plan-6  N3   0.020
 A85  plan-6  C4   0.020
 A85  plan-6  C5   0.020
 A85  plan-6  N21  0.020
 A85  plan-6  C22  0.020
 A85  plan-6  H28  0.020
 A85  plan-7  C22  0.020
 A85  plan-7  C23  0.020
 A85  plan-7  O24  0.020
 A85  plan-7  N37  0.020
 A85  plan-7  C38  0.020
 A85  plan-7  H59  0.020
 A85  plan-8  N50  0.020
 A85  plan-8  C51  0.020
 A85  plan-8  C82  0.020
 A85  plan-8  O84  0.020
 A85  plan-8  H72  0.020
 A85  plan-8  C83  0.020

