# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:05:25 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N
#
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
 8A6  8A6  4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide  ligand  74  44  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8A6
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
 8A6  C5   C  CR56  0  -0.155    4.1557   1.4652   0.6002
 8A6  C4   C  CR6   0  -0.167    4.0128   0.6418  -0.6438
 8A6  C6   C  CR56  0   0.462    3.9781   2.8431   0.6160
 8A6  C3   C  CR6   0  -0.212    3.2948   1.5480  -1.6425
 8A6  C2   C  CR6   0   0.606    3.2123   2.9151  -1.5380
 8A6  O36  O  OS    0  -0.648   -4.7038   1.0054   3.1111
 8A6  O35  O  OS    0  -0.648   -5.4335  -1.2783   2.3654
 8A6  N34  N  N     0  -0.548   -5.4279   0.6312   0.7507
 8A6  C38  C  CH3   0  -0.539   -4.9469   1.9477   0.3506
 8A6  C37  C  CH2   0  -0.385   -5.7344  -0.2591  -0.3673
 8A6  C39  C  CR6   0   0.118   -7.0435   0.1243  -1.0059
 8A6  C44  C  CR16  0  -0.308   -7.1282   0.3516  -2.3736
 8A6  C43  C  CR16  0  -0.241   -8.3479   0.6652  -2.9633
 8A6  C42  C  CR16  0  -0.265   -9.4916   0.7604  -2.1845
 8A6  C41  C  CR16  0  -0.242   -9.4118   0.5400  -0.8133
 8A6  C40  C  CR16  0  -0.276   -8.1953   0.2242  -0.2286
 8A6  C27  C  CR6   0  -0.205   -3.0646  -0.4180   1.6528
 8A6  C26  C  CR16  0  -0.218   -2.0592   0.5098   1.8907
 8A6  C25  C  CR16  0  -0.299   -0.7627   0.2174   1.5040
 8A6  C28  C  CR16  0  -0.218   -2.7832  -1.6280   1.0301
 8A6  C29  C  CR16  0  -0.300   -1.4841  -1.9032   0.6416
 8A6  C22  C  CR6   0   0.107   -0.4550  -0.9894   0.8748
 8A6  C20  C  CR6   0   0.140    0.9340  -1.2991   0.4835
 8A6  C19  C  CR16  0  -0.387    1.4158  -2.6073   0.5644
 8A6  C18  C  CR6   0  -0.140    2.7261  -2.8739   0.2189
 8A6  C23  C  CT    0   1.057    3.2874  -4.2576   0.3270
 8A6  F33  F  F     0  -0.313    3.8365  -4.6603  -0.8276
 8A6  F32  F  F     0  -0.314    4.2567  -4.3235   1.2519
 8A6  F31  F  F     0  -0.301    2.3674  -5.1655   0.6613
 8A6  C17  C  CR16  0  -0.389    3.5759  -1.8536  -0.2049
 8A6  C21  C  CR16  0  -0.335    1.7895  -0.2954   0.0512
 8A6  C16  C  CR6   0   0.211    3.1161  -0.5501  -0.2923
 8A6  C14  C  CH1   0  -0.217    5.4168   0.2232  -1.1726
 8A6  C24  C  CH3   0  -0.682    5.3773  -0.4566  -2.5408
 8A6  C15  C  CH3   0  -0.664    6.3810   1.4035  -1.2349
 8A6  C8   C  CSP   0   0.030    2.6557   0.9639  -2.7500
 8A6  N9   N  NS    0  -0.286    2.1009   0.4912  -3.6503
 8A6  N7   N  NH2   0  -0.833    2.7454   3.7451  -2.4779
 8A6  C10  C  CR5   0   0.370    4.4880   1.1724   1.9106
 8A6  C13  C  CH3   0  -0.748    4.7851  -0.1144   2.5902
 8A6  N11  N  NR15  0  -0.492    4.4846   2.3531   2.5547
 8A6  N12  N  N     0  -0.293    4.1706   3.3982   1.7831
 8A6  O1   O  O     0  -0.453    3.6325   3.5931  -0.4580
 8A6  H1   H  HCH3  0   0.241   -3.9438   1.9102  -0.0861
 8A6  H2   H  HCH3  0   0.271   -5.6285   2.3384  -0.4027
 8A6  H3   H  HCH3  0   0.271   -4.9517   2.6366   1.1896
 8A6  H4   H  HCH2  0   0.263   -4.9285  -0.2376  -1.1092
 8A6  H5   H  HCH2  0   0.290   -5.8100  -1.2841  -0.0061
 8A6  H6   H  HCR6  0   0.255   -6.2368   0.2839  -2.9861
 8A6  H7   H  HCR6  0   0.257   -8.4003   0.8378  -4.0304
 8A6  H8   H  HCR6  0   0.257  -10.4415   1.0070  -2.6405
 8A6  H9   H  HCR6  0   0.257  -10.3003   0.6128  -0.1994
 8A6  H10  H  HCR6  0   0.250   -8.1368   0.0550   0.8399
 8A6  H11  H  HCR6  0   0.288   -2.2695   1.4447   2.3916
 8A6  H12  H  HCR6  0   0.269    0.0192   0.9320   1.7253
 8A6  H13  H  HCR6  0   0.288   -3.5580  -2.3607   0.8496
 8A6  H14  H  HCR6  0   0.274   -1.2771  -2.8402   0.1415
 8A6  H15  H  HCR6  0   0.274    0.7669  -3.3960   0.9206
 8A6  H16  H  HCR6  0   0.282    4.6006  -2.0912  -0.4529
 8A6  H17  H  HCR6  0   0.265    1.4200   0.7203  -0.0271
 8A6  H18  H  HCH1  0   0.235    5.8346  -0.4832  -0.4457
 8A6  H19  H  HCH3  0   0.233    5.1963   0.2709  -3.3336
 8A6  H20  H  HCH3  0   0.244    6.3431  -0.9202  -2.7456
 8A6  H21  H  HCH3  0   0.235    4.6184  -1.2340  -2.6285
 8A6  H22  H  HCH3  0   0.240    7.3277   1.0819  -1.6707
 8A6  H23  H  HCH3  0   0.224    5.9914   2.2065  -1.8647
 8A6  H24  H  HCH3  0   0.239    6.5986   1.8164  -0.2509
 8A6  H25  H  HNH2  0   0.421    2.3525   3.3731  -3.3261
 8A6  H26  H  HNH2  0   0.417    2.4233   4.6613  -2.2097
 8A6  H27  H  HCH3  0   0.261    5.6227  -0.6269   2.1176
 8A6  H28  H  HCH3  0   0.268    5.0372   0.0407   3.6384
 8A6  H29  H  HCH3  0   0.262    3.9251  -0.7827   2.5462
 8A6  H30  H  HNR5  0   0.422    4.6773   2.5045   3.5322
 8A6  S30  S  S     0   1.369   -4.7351  -0.0324   2.0950

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
 8A6  O35  S30  double    1.454  0.020  1.454
 8A6  C38  N34  single    1.458  0.020  1.458
 8A6  N34  S30  single    1.651  0.020  1.651
 8A6  N34  C37  single    1.462  0.020  1.462
 8A6  S30  O36  double    1.453  0.020  1.453
 8A6  S30  C27  single    1.771  0.020  1.771
 8A6  C40  C41  aromatic  1.386  0.020  1.386
 8A6  C40  C39  aromatic  1.393  0.020  1.393
 8A6  C41  C42  aromatic  1.391  0.020  1.391
 8A6  C28  C27  aromatic  1.390  0.020  1.390
 8A6  C28  C29  aromatic  1.384  0.020  1.384
 8A6  C37  C39  single    1.506  0.020  1.506
 8A6  C39  C44  aromatic  1.389  0.020  1.389
 8A6  C42  C43  aromatic  1.387  0.020  1.387
 8A6  C27  C26  aromatic  1.389  0.020  1.389
 8A6  N11  N12  aromatic  1.337  0.020  1.337
 8A6  N11  C10  aromatic  1.345  0.020  1.345
 8A6  C29  C22  aromatic  1.396  0.020  1.396
 8A6  C44  C43  aromatic  1.391  0.020  1.391
 8A6  N12  C6   aromatic  1.307  0.020  1.307
 8A6  C13  C10  single    1.485  0.020  1.485
 8A6  C10  C5   aromatic  1.383  0.020  1.383
 8A6  C26  C25  aromatic  1.384  0.020  1.384
 8A6  C22  C25  aromatic  1.395  0.020  1.395
 8A6  C22  C20  single    1.476  0.020  1.476
 8A6  C6   C5   aromatic  1.389  0.020  1.389
 8A6  C6   O1   single    1.355  0.020  1.355
 8A6  C5   C4   single    1.499  0.020  1.499
 8A6  C21  C20  aromatic  1.388  0.020  1.388
 8A6  C21  C16  aromatic  1.394  0.020  1.394
 8A6  C20  C19  aromatic  1.396  0.020  1.396
 8A6  O1   C2   single    1.343  0.020  1.343
 8A6  C15  C14  single    1.525  0.020  1.525
 8A6  C4   C16  single    1.532  0.020  1.532
 8A6  C4   C14  single    1.558  0.020  1.558
 8A6  C4   C3   single    1.528  0.020  1.528
 8A6  C16  C17  aromatic  1.385  0.020  1.385
 8A6  C19  C18  aromatic  1.381  0.020  1.381
 8A6  C2   C3   double    1.374  0.020  1.374
 8A6  C2   N7   single    1.338  0.020  1.338
 8A6  C14  C24  single    1.528  0.020  1.528
 8A6  C3   C8   single    1.406  0.020  1.406
 8A6  C17  C18  aromatic  1.394  0.020  1.394
 8A6  C18  C23  single    1.497  0.020  1.497
 8A6  F33  C23  single    1.340  0.020  1.340
 8A6  C8   N9   triple    1.158  0.020  1.158
 8A6  C23  F31  single    1.335  0.020  1.335
 8A6  C23  F32  single    1.341  0.020  1.341
 8A6  C38  H1   single    0.970  0.020  1.090
 8A6  C38  H2   single    0.970  0.020  1.090
 8A6  C38  H3   single    0.970  0.020  1.090
 8A6  C37  H4   single    0.970  0.020  1.090
 8A6  C37  H5   single    0.970  0.020  1.090
 8A6  C44  H6   single    0.930  0.020  1.080
 8A6  C43  H7   single    0.930  0.020  1.080
 8A6  C42  H8   single    0.930  0.020  1.080
 8A6  C41  H9   single    0.930  0.020  1.080
 8A6  C40  H10  single    0.930  0.020  1.080
 8A6  C26  H11  single    0.930  0.020  1.080
 8A6  C25  H12  single    0.930  0.020  1.080
 8A6  C28  H13  single    0.930  0.020  1.080
 8A6  C29  H14  single    0.930  0.020  1.080
 8A6  C19  H15  single    0.930  0.020  1.080
 8A6  C17  H16  single    0.930  0.020  1.080
 8A6  C21  H17  single    0.930  0.020  1.080
 8A6  C14  H18  single    0.970  0.020  1.090
 8A6  C24  H19  single    0.970  0.020  1.090
 8A6  C24  H20  single    0.970  0.020  1.090
 8A6  C24  H21  single    0.970  0.020  1.090
 8A6  C15  H22  single    0.970  0.020  1.090
 8A6  C15  H23  single    0.970  0.020  1.090
 8A6  C15  H24  single    0.970  0.020  1.090
 8A6  N7   H25  single    0.890  0.020  1.040
 8A6  N7   H26  single    0.890  0.020  1.040
 8A6  C13  H27  single    0.970  0.020  1.090
 8A6  C13  H28  single    0.970  0.020  1.090
 8A6  C13  H29  single    0.970  0.020  1.090
 8A6  N11  H30  single    0.860  0.020  1.020

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
 8A6  C10  C5   C6   103.29  3.000
 8A6  C6   C5   C4   122.83  3.000
 8A6  C10  C5   C4   133.87  3.000
 8A6  C14  C4   C16  113.35  3.000
 8A6  C14  C4   C3   111.17  3.000
 8A6  C16  C4   C3   109.66  3.000
 8A6  C3   C4   C5   105.16  3.000
 8A6  C14  C4   C5   110.09  3.000
 8A6  C16  C4   C5   107.02  3.000
 8A6  O1   C6   N12  120.70  3.000
 8A6  O1   C6   C5   124.93  3.000
 8A6  N12  C6   C5   114.37  3.000
 8A6  C8   C3   C2   116.50  3.000
 8A6  C8   C3   C4   118.83  3.000
 8A6  C2   C3   C4   124.67  3.000
 8A6  O1   C2   N7   111.17  3.000
 8A6  N7   C2   C3   125.79  3.000
 8A6  O1   C2   C3   123.02  3.000
 8A6  C37  N34  C38  114.17  3.000
 8A6  C37  N34  S30  117.76  3.000
 8A6  C38  N34  S30  116.61  3.000
 8A6  H3   C38  H2   107.72  3.000
 8A6  H3   C38  H1   109.52  3.000
 8A6  H2   C38  H1   108.06  3.000
 8A6  H3   C38  N34  111.07  3.000
 8A6  H2   C38  N34  107.91  3.000
 8A6  H1   C38  N34  112.39  3.000
 8A6  H5   C37  H4   107.10  3.000
 8A6  H5   C37  C39  108.65  3.000
 8A6  H4   C37  C39  110.32  3.000
 8A6  H5   C37  N34  109.51  3.000
 8A6  H4   C37  N34  110.59  3.000
 8A6  C39  C37  N34  110.58  3.000
 8A6  C40  C39  C44  119.16  3.000
 8A6  C44  C39  C37  120.81  3.000
 8A6  C40  C39  C37  120.02  3.000
 8A6  H6   C44  C43  119.73  3.000
 8A6  H6   C44  C39  119.74  3.000
 8A6  C43  C44  C39  120.53  3.000
 8A6  H7   C43  C42  120.18  3.000
 8A6  H7   C43  C44  119.77  3.000
 8A6  C42  C43  C44  120.04  3.000
 8A6  H8   C42  C41  120.12  3.000
 8A6  H8   C42  C43  120.19  3.000
 8A6  C41  C42  C43  119.69  3.000
 8A6  H9   C41  C40  119.76  3.000
 8A6  H9   C41  C42  120.09  3.000
 8A6  C40  C41  C42  120.15  3.000
 8A6  H10  C40  C41  119.93  3.000
 8A6  H10  C40  C39  119.63  3.000
 8A6  C41  C40  C39  120.43  3.000
 8A6  C28  C27  C26  120.79  3.000
 8A6  C26  C27  S30  119.66  3.000
 8A6  C28  C27  S30  119.51  3.000
 8A6  H11  C26  C25  119.62  3.000
 8A6  H11  C26  C27  121.08  3.000
 8A6  C25  C26  C27  119.28  3.000
 8A6  H12  C25  C22  120.27  3.000
 8A6  H12  C25  C26  118.69  3.000
 8A6  C22  C25  C26  121.02  3.000
 8A6  H13  C28  C29  119.41  3.000
 8A6  H13  C28  C27  121.31  3.000
 8A6  C29  C28  C27  119.29  3.000
 8A6  H14  C29  C22  120.20  3.000
 8A6  H14  C29  C28  118.80  3.000
 8A6  C22  C29  C28  121.00  3.000
 8A6  C20  C22  C29  120.81  3.000
 8A6  C20  C22  C25  120.57  3.000
 8A6  C29  C22  C25  118.61  3.000
 8A6  C21  C20  C19  118.87  3.000
 8A6  C19  C20  C22  120.39  3.000
 8A6  C21  C20  C22  120.72  3.000
 8A6  H15  C19  C18  120.72  3.000
 8A6  H15  C19  C20  119.68  3.000
 8A6  C18  C19  C20  119.58  3.000
 8A6  C17  C18  C23  118.03  3.000
 8A6  C23  C18  C19  121.07  3.000
 8A6  C17  C18  C19  120.88  3.000
 8A6  F31  C23  F32  106.97  3.000
 8A6  F32  C23  F33  106.45  3.000
 8A6  F31  C23  F33  107.08  3.000
 8A6  F32  C23  C18  111.48  3.000
 8A6  F31  C23  C18  112.84  3.000
 8A6  F33  C23  C18  111.66  3.000
 8A6  H16  C17  C16  120.47  3.000
 8A6  H16  C17  C18  119.14  3.000
 8A6  C16  C17  C18  120.38  3.000
 8A6  H17  C21  C16  118.56  3.000
 8A6  H17  C21  C20  119.35  3.000
 8A6  C16  C21  C20  122.09  3.000
 8A6  C21  C16  C17  118.19  3.000
 8A6  C17  C16  C4   123.52  3.000
 8A6  C21  C16  C4   118.12  3.000
 8A6  H18  C14  C15  106.54  3.000
 8A6  H18  C14  C24  108.46  3.000
 8A6  C15  C14  C24  108.90  3.000
 8A6  H18  C14  C4   106.95  3.000
 8A6  C24  C14  C4   113.59  3.000
 8A6  C15  C14  C4   112.07  3.000
 8A6  H21  C24  H20  107.36  3.000
 8A6  H21  C24  H19  107.55  3.000
 8A6  H20  C24  H19  107.08  3.000
 8A6  H21  C24  C14  114.04  3.000
 8A6  H20  C24  C14  109.53  3.000
 8A6  H19  C24  C14  110.99  3.000
 8A6  H24  C15  H23  108.27  3.000
 8A6  H24  C15  H22  107.42  3.000
 8A6  H23  C15  H22  107.22  3.000
 8A6  H24  C15  C14  112.51  3.000
 8A6  H23  C15  C14  111.52  3.000
 8A6  H22  C15  C14  109.68  3.000
 8A6  N9   C8   C3   180.00  3.000
 8A6  H26  N7   H25  115.84  3.000
 8A6  H26  N7   C2   119.25  3.000
 8A6  H25  N7   C2   119.94  3.000
 8A6  N11  C10  C13  122.81  3.000
 8A6  C13  C10  C5   131.68  3.000
 8A6  N11  C10  C5   105.50  3.000
 8A6  H29  C13  H28  107.99  3.000
 8A6  H29  C13  H27  107.49  3.000
 8A6  H28  C13  H27  107.84  3.000
 8A6  H29  C13  C10  110.79  3.000
 8A6  H28  C13  C10  111.30  3.000
 8A6  H27  C13  C10  111.27  3.000
 8A6  H30  N11  N12  119.17  3.000
 8A6  H30  N11  C10  126.58  3.000
 8A6  N12  N11  C10  114.24  3.000
 8A6  N11  N12  C6   102.59  3.000
 8A6  C2   O1   C6   115.98  3.000
 8A6  C27  S30  N34  106.26  3.000
 8A6  C27  S30  O35  108.24  3.000
 8A6  N34  S30  O35  107.11  3.000
 8A6  C27  S30  O36  108.05  3.000
 8A6  N34  S30  O36  106.94  3.000
 8A6  O35  S30  O36  119.50  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
 8A6  CONST_01  N12  N11  C10  C5      0.00   0.0  0
 8A6  CONST_02  N11  N12  C6   C5      0.00   0.0  0
 8A6  CONST_03  C10  N11  N12  C6      0.00   0.0  0
 8A6  CONST_04  N11  C10  C5   C6      0.00   0.0  0
 8A6  CONST_05  C42  C41  C40  C39     0.00   0.0  0
 8A6  CONST_06  C42  C43  C44  C39     0.00   0.0  0
 8A6  CONST_07  C41  C40  C39  C44     0.00   0.0  0
 8A6  CONST_08  C41  C42  C43  C44     0.00   0.0  0
 8A6  CONST_09  C40  C41  C42  C43     0.00   0.0  0
 8A6  CONST_10  C40  C39  C44  C43     0.00   0.0  0
 8A6  CONST_11  C22  C29  C28  C27     0.00   0.0  0
 8A6  CONST_12  C22  C25  C26  C27     0.00   0.0  0
 8A6  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 8A6  CONST_14  C29  C22  C25  C26     0.00   0.0  0
 8A6  CONST_15  C20  C22  C25  C26   180.00   0.0  0
 8A6  CONST_16  C28  C27  C26  C25     0.00   0.0  0
 8A6  CONST_17  C28  C29  C22  C25     0.00   0.0  0
 8A6  CONST_20  C20  C22  C29  C28   180.00   0.0  0
 8A6  CONST_23  C16  C21  C20  C22   180.00   0.0  0
 8A6  CONST_24  C18  C19  C20  C22   180.00   0.0  0
 8A6  CONST_25  C17  C16  C21  C20     0.00   0.0  0
 8A6  CONST_26  C17  C18  C19  C20     0.00   0.0  0
 8A6  CONST_27  C16  C21  C20  C19     0.00   0.0  0
 8A6  CONST_28  C16  C17  C18  C19     0.00   0.0  0
 8A6  CONST_29  C21  C20  C19  C18     0.00   0.0  0
 8A6  CONST_30  C21  C16  C17  C18     0.00   0.0  0
 8A6  CONST_31  N12  C6   C5   C10     0.00   0.0  0
 8A6  CONST_32  C20  C21  C16  C4    180.00   0.0  0
 8A6  CONST_33  C18  C17  C16  C4    180.00   0.0  0
 8A6  CONST_34  C13  C10  C5   C4      0.00   0.0  0
 8A6  CONST_35  C13  C10  C5   C6    180.00   0.0  0
 8A6  CONST_36  C29  C28  C27  S30   180.00   0.0  0
 8A6  CONST_37  C25  C26  C27  S30   180.00   0.0  0
 8A6  CONST_38  C41  C40  C39  C37   180.00   0.0  0
 8A6  CONST_39  C43  C44  C39  C37   180.00   0.0  0
 8A6  CONST_40  C23  C18  C19  C20   180.00   0.0  0
 8A6  CONST_41  C16  C17  C18  C23   180.00   0.0  0
 8A6  CONST_42  N12  N11  C10  C13   180.00   0.0  0
 8A6  CONST_43  H30  N11  C10  C5    180.00   0.0  0
 8A6  CONST_44  H17  C21  C16  C4      0.00   0.0  0
 8A6  CONST_45  H16  C17  C16  C4      0.00   0.0  0
 8A6  CONST_46  H9   C41  C40  C39   180.00   0.0  0
 8A6  CONST_47  H7   C43  C44  C39   180.00   0.0  0
 8A6  CONST_48  H10  C40  C39  C44   180.00   0.0  0
 8A6  CONST_49  H8   C42  C43  C44   180.00   0.0  0
 8A6  CONST_50  H6   C44  C43  C42   180.00   0.0  0
 8A6  CONST_51  H14  C29  C28  C27   180.00   0.0  0
 8A6  CONST_52  H12  C25  C26  C27   180.00   0.0  0
 8A6  CONST_53  H13  C28  C27  C26   180.00   0.0  0
 8A6  CONST_54  H11  C26  C27  C28   180.00   0.0  0
 8A6  CONST_55  H15  C19  C20  C22     0.00   0.0  0
 8A6  Var_01    O1   C2   C3   C4     -7.66  30.0  1
 8A6  Var_02    C3   C2   O1   C6     -8.89  30.0  1
 8A6  Var_03    N12  C6   O1   C2   -167.79  30.0  1
 8A6  Var_04    C28  C27  S30  O36   160.19  30.0  2
 8A6  Var_05    C40  C39  C37  N34   -54.31  30.0  2
 8A6  Var_06    F33  C23  C18  C19   126.33  30.0  2
 8A6  Var_07    H27  C13  C10  C5     58.09  30.0  2
 8A6  Var_08    H25  N7   C2   C3      4.53  30.0  2
 8A6  Var_09    C39  C37  N34  S30   141.50  30.0  3
 8A6  Var_10    C27  S30  N34  C38   -68.93  30.0  3
 8A6  Var_11    H22  C15  C14  C4   -176.28  30.0  3
 8A6  Var_12    H19  C24  C14  C4     74.73  30.0  3
 8A6  Var_13    H1   C38  N34  S30    72.82  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
 8A6  chir_01  C4  C16  C5  C3  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
 8A6  plan-1  C37  0.020
 8A6  plan-1  C39  0.020
 8A6  plan-1  C44  0.020
 8A6  plan-1  C43  0.020
 8A6  plan-1  C42  0.020
 8A6  plan-1  C41  0.020
 8A6  plan-1  C40  0.020
 8A6  plan-1  H6   0.020
 8A6  plan-1  H7   0.020
 8A6  plan-1  H8   0.020
 8A6  plan-1  H9   0.020
 8A6  plan-1  H10  0.020
 8A6  plan-2  C27  0.020
 8A6  plan-2  C26  0.020
 8A6  plan-2  C25  0.020
 8A6  plan-2  C28  0.020
 8A6  plan-2  C29  0.020
 8A6  plan-2  C22  0.020
 8A6  plan-2  C20  0.020
 8A6  plan-2  H11  0.020
 8A6  plan-2  H12  0.020
 8A6  plan-2  H13  0.020
 8A6  plan-2  H14  0.020
 8A6  plan-2  S30  0.020
 8A6  plan-3  C5   0.020
 8A6  plan-3  C4   0.020
 8A6  plan-3  C6   0.020
 8A6  plan-3  C10  0.020
 8A6  plan-3  C13  0.020
 8A6  plan-3  N11  0.020
 8A6  plan-3  N12  0.020
 8A6  plan-3  O1   0.020
 8A6  plan-3  H30  0.020
 8A6  plan-4  C4   0.020
 8A6  plan-4  C22  0.020
 8A6  plan-4  C20  0.020
 8A6  plan-4  C19  0.020
 8A6  plan-4  C18  0.020
 8A6  plan-4  C23  0.020
 8A6  plan-4  C17  0.020
 8A6  plan-4  C21  0.020
 8A6  plan-4  C16  0.020
 8A6  plan-4  H15  0.020
 8A6  plan-4  H16  0.020
 8A6  plan-4  H17  0.020

