# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:07:01 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1
#
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
 9YA  9YA  '2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid'  ligand  66  40  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9YA
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
 9YA  C21  C  CR6   0   0.112  -2.1149   2.5753  -0.8769
 9YA  C20  C  CR16  0  -0.323  -0.9085   1.9373  -0.6010
 9YA  C19  C  CR6   0   0.049  -0.1399   1.3878  -1.6199
 9YA  C22  C  CR16  0  -0.308  -2.5292   2.6769  -2.2048
 9YA  C23  C  CR16  0  -0.225  -1.7514   2.1579  -3.2284
 9YA  C13  C  CH1   0  -0.227   2.6847  -3.2220   0.4998
 9YA  C18  C  CR5   0   0.270   1.0366   0.5681  -1.2890
 9YA  C15  C  CH2   0  -0.492   2.7619  -4.7143   0.5775
 9YA  C14  C  CH2   0  -0.488   1.4342  -4.0254   0.6845
 9YA  C05  C  CR6   0  -0.217  -3.6321  -0.9929   0.2251
 9YA  C06  C  CR16  0  -0.209  -3.6331  -0.9127  -1.1572
 9YA  C07  C  CR16  0  -0.295  -2.4559  -1.1624  -1.8470
 9YA  C08  C  CR6   0   0.140  -1.2856  -1.4830  -1.1726
 9YA  C10  C  CR5   0  -0.206   1.1020  -0.8414  -1.4175
 9YA  C11  C  CR5   0   0.452   2.3389  -1.1867  -0.9387
 9YA  C24  C  CR16  0  -0.297  -0.5621   1.5056  -2.9406
 9YA  C25  C  CR6   0   0.078  -2.9515   3.0933   0.2230
 9YA  C26  C  CR16  0  -0.296  -4.3204   2.8320   0.2502
 9YA  C27  C  CR16  0  -0.223  -5.1094   3.2963   1.2912
 9YA  C28  C  CR16  0  -0.269  -4.5438   4.0400   2.3177
 9YA  C29  C  CR16  0  -0.243  -3.1798   4.3033   2.3031
 9YA  C30  C  CR16  0  -0.311  -2.3891   3.8301   1.2661
 9YA  C31  C  CR5   0   0.268   4.2251   0.2338  -0.1280
 9YA  C33  C  CR5   0   0.204   6.1287   1.2684   0.0979
 9YA  C34  C  CR15  0  -0.470   6.3642   0.2582   0.9794
 9YA  C36  C  C     0   0.503   7.1251   2.3204  -0.1884
 9YA  C39  C  CR16  0  -0.268  -1.3091  -1.5551   0.2204
 9YA  C40  C  CR16  0  -0.204  -2.4737  -1.3146   0.9240
 9YA  N01  N  NC2   0  -0.888  -5.5195  -2.2472   1.5739
 9YA  N16  N  NR5   0  -0.451   2.9295  -0.0053  -0.5649
 9YA  N17  N  N     0  -0.280   2.1367   1.0604  -0.7765
 9YA  N32  N  N     0  -0.369   4.9177   1.2423  -0.5260
 9YA  O03  O  OS    0  -0.659  -4.8325  -0.0001   2.3659
 9YA  O04  O  OS    0  -0.653  -6.1016  -0.1267   0.2094
 9YA  O37  O  OH1   0  -0.582   6.6912   3.1972  -1.0748
 9YA  O38  O  O     0  -0.431   8.2101   2.3567   0.3378
 9YA  S35  S  S2    0   0.275   5.0023  -0.7584   1.0620
 9YA  H1   H  HCR6  0   0.247  -0.5927   1.8086   0.4271
 9YA  H2   H  HCR6  0   0.253  -3.4613   3.1747  -2.4421
 9YA  H3   H  HCR6  0   0.257  -2.0789   2.2551  -4.2552
 9YA  H4   H  HCH2  0   0.277   4.0458  -2.4758  -0.9945
 9YA  H5   H  HCH2  0   0.282   2.5767  -3.1507  -1.6328
 9YA  H6   H  HCH1  0   0.263   3.0266  -2.6920   1.3827
 9YA  H7   H  HCH2  0   0.248   2.9775  -5.2562  -0.3356
 9YA  H8   H  HCH2  0   0.256   3.1861  -5.1584   1.4685
 9YA  H9   H  HCH2  0   0.256   0.9467  -3.9953   1.6503
 9YA  H10  H  HCH2  0   0.247   0.7506  -4.1134  -0.1513
 9YA  H11  H  HCR6  0   0.275  -4.5316  -0.6531  -1.6998
 9YA  H12  H  HCR6  0   0.257  -2.4513  -1.0883  -2.9267
 9YA  H13  H  HCH2  0   0.275   0.2887  -2.7660  -1.8493
 9YA  H14  H  HCH2  0   0.276  -0.1687  -1.5287  -2.9896
 9YA  H15  H  HCR6  0   0.254   0.0305   1.0768  -3.7395
 9YA  H16  H  HCR6  0   0.248  -4.7683   2.2359  -0.5341
 9YA  H17  H  HCR6  0   0.249  -6.1665   3.0660   1.3048
 9YA  H18  H  HCR6  0   0.253  -5.1594   4.4079   3.1285
 9YA  H19  H  HCR6  0   0.254  -2.7293   4.8813   3.0997
 9YA  H20  H  HCR6  0   0.251  -1.3285   4.0509   1.2586
 9YA  H21  H  HCR5  0   0.332   7.2508   0.0613   1.5613
 9YA  H22  H  HCR6  0   0.266  -0.3992  -1.7860   0.7613
 9YA  H23  H  HCR6  0   0.277  -2.4730  -1.3742   2.0043
 9YA  H24  H  HNC2  0   0.412  -5.8829  -2.7953   0.8008
 9YA  H25  H  HNC2  0   0.415  -6.1837  -2.2477   2.3426
 9YA  H26  H  HOH1  0   0.492   7.3732   3.8664  -1.2373
 9YA  C09  C  CH2   0  -0.603   0.0012  -1.7147  -1.9266
 9YA  C12  C  CH2   0  -0.597   2.9682  -2.5348  -0.8200
 9YA  S02  S  S     0   1.368  -5.1239  -0.7017   1.1257

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
 9YA  O38  C36  double    1.206  0.020  1.206
 9YA  C14  C15  single    1.500  0.020  1.500
 9YA  C14  C13  single    1.498  0.020  1.498
 9YA  C15  C13  single    1.496  0.020  1.496
 9YA  C36  O37  single    1.320  0.020  1.320
 9YA  C36  C33  single    1.477  0.020  1.477
 9YA  C13  C12  single    1.515  0.020  1.515
 9YA  C34  C33  aromatic  1.361  0.020  1.361
 9YA  C34  S35  aromatic  1.701  0.020  1.701
 9YA  C33  N32  aromatic  1.362  0.020  1.362
 9YA  N32  C31  aromatic  1.287  0.020  1.287
 9YA  S35  C31  aromatic  1.733  0.020  1.733
 9YA  C12  C11  single    1.493  0.020  1.493
 9YA  C31  N16  single    1.388  0.020  1.388
 9YA  C11  N16  aromatic  1.373  0.020  1.373
 9YA  C11  C10  aromatic  1.370  0.020  1.370
 9YA  N16  N17  aromatic  1.345  0.020  1.345
 9YA  C10  C09  single    1.495  0.020  1.495
 9YA  C10  C18  aromatic  1.417  0.020  1.417
 9YA  N17  C18  aromatic  1.310  0.020  1.310
 9YA  C09  C08  single    1.509  0.020  1.509
 9YA  C18  C19  single    1.472  0.020  1.472
 9YA  C08  C39  aromatic  1.395  0.020  1.395
 9YA  C08  C07  aromatic  1.388  0.020  1.388
 9YA  C19  C24  aromatic  1.392  0.020  1.392
 9YA  C19  C20  aromatic  1.390  0.020  1.390
 9YA  C24  C23  aromatic  1.387  0.020  1.387
 9YA  C39  C40  aromatic  1.382  0.020  1.382
 9YA  C07  C06  aromatic  1.387  0.020  1.387
 9YA  C20  C21  aromatic  1.392  0.020  1.392
 9YA  C23  C22  aromatic  1.386  0.020  1.386
 9YA  C40  C05  aromatic  1.391  0.020  1.391
 9YA  C21  C22  aromatic  1.395  0.020  1.395
 9YA  C21  C25  single    1.476  0.020  1.476
 9YA  C06  C05  aromatic  1.385  0.020  1.385
 9YA  C05  S02  single    1.767  0.020  1.767
 9YA  C30  C25  aromatic  1.395  0.020  1.395
 9YA  C30  C29  aromatic  1.387  0.020  1.387
 9YA  C25  C26  aromatic  1.394  0.020  1.394
 9YA  C29  C28  aromatic  1.389  0.020  1.389
 9YA  C26  C27  aromatic  1.386  0.020  1.386
 9YA  N01  S02  single    1.657  0.020  1.657
 9YA  S02  O04  double    1.458  0.020  1.458
 9YA  S02  O03  double    1.454  0.020  1.454
 9YA  C28  C27  aromatic  1.388  0.020  1.388
 9YA  C20  H1   single    0.930  0.020  1.080
 9YA  C22  H2   single    0.930  0.020  1.080
 9YA  C23  H3   single    0.930  0.020  1.080
 9YA  C12  H4   single    0.970  0.020  1.090
 9YA  C12  H5   single    0.970  0.020  1.090
 9YA  C13  H6   single    0.970  0.020  1.090
 9YA  C15  H7   single    0.970  0.020  1.090
 9YA  C15  H8   single    0.970  0.020  1.090
 9YA  C14  H9   single    0.970  0.020  1.090
 9YA  C14  H10  single    0.970  0.020  1.090
 9YA  C06  H11  single    0.930  0.020  1.080
 9YA  C07  H12  single    0.930  0.020  1.080
 9YA  C09  H13  single    0.970  0.020  1.090
 9YA  C09  H14  single    0.970  0.020  1.090
 9YA  C24  H15  single    0.930  0.020  1.080
 9YA  C26  H16  single    0.930  0.020  1.080
 9YA  C27  H17  single    0.930  0.020  1.080
 9YA  C28  H18  single    0.930  0.020  1.080
 9YA  C29  H19  single    0.930  0.020  1.080
 9YA  C30  H20  single    0.930  0.020  1.080
 9YA  C34  H21  single    0.930  0.020  1.080
 9YA  C39  H22  single    0.930  0.020  1.080
 9YA  C40  H23  single    0.930  0.020  1.080
 9YA  N01  H24  single    0.890  0.020  1.040
 9YA  N01  H25  single    0.890  0.020  1.040
 9YA  O37  H26  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
 9YA  C25  C21  C22  121.04  3.000
 9YA  C25  C21  C20  120.28  3.000
 9YA  C22  C21  C20  118.65  3.000
 9YA  H1   C20  C19  119.19  3.000
 9YA  H1   C20  C21  119.68  3.000
 9YA  C19  C20  C21  121.01  3.000
 9YA  C24  C19  C18  120.21  3.000
 9YA  C24  C19  C20  119.65  3.000
 9YA  C18  C19  C20  119.84  3.000
 9YA  H2   C22  C23  119.55  3.000
 9YA  H2   C22  C21  119.85  3.000
 9YA  C23  C22  C21  120.60  3.000
 9YA  H3   C23  C24  119.92  3.000
 9YA  H3   C23  C22  119.81  3.000
 9YA  C24  C23  C22  120.26  3.000
 9YA  H6   C13  C14  115.14  3.000
 9YA  H6   C13  C15  115.38  3.000
 9YA  C14  C13  C15   60.11  3.000
 9YA  H6   C13  C12  115.37  3.000
 9YA  C15  C13  C12  119.21  3.000
 9YA  C14  C13  C12  120.47  3.000
 9YA  N17  C18  C10  111.76  3.000
 9YA  N17  C18  C19  123.38  3.000
 9YA  C10  C18  C19  124.79  3.000
 9YA  H8   C15  H7   114.24  3.000
 9YA  H8   C15  C14  118.48  3.000
 9YA  H7   C15  C14  117.78  3.000
 9YA  H8   C15  C13  118.18  3.000
 9YA  H7   C15  C13  117.73  3.000
 9YA  C14  C15  C13   59.99  3.000
 9YA  H10  C14  H9   113.98  3.000
 9YA  H10  C14  C15  117.80  3.000
 9YA  H9   C14  C15  118.38  3.000
 9YA  H10  C14  C13  118.38  3.000
 9YA  H9   C14  C13  118.12  3.000
 9YA  C15  C14  C13   59.90  3.000
 9YA  S02  C05  C40  119.03  3.000
 9YA  S02  C05  C06  119.91  3.000
 9YA  C40  C05  C06  121.05  3.000
 9YA  H11  C06  C07  119.93  3.000
 9YA  H11  C06  C05  121.03  3.000
 9YA  C07  C06  C05  119.04  3.000
 9YA  H12  C07  C08  119.80  3.000
 9YA  H12  C07  C06  119.17  3.000
 9YA  C08  C07  C06  121.03  3.000
 9YA  C39  C08  C09  120.35  3.000
 9YA  C39  C08  C07  118.87  3.000
 9YA  C09  C08  C07  120.76  3.000
 9YA  C11  C10  C09  129.53  3.000
 9YA  C09  C10  C18  125.33  3.000
 9YA  C11  C10  C18  105.11  3.000
 9YA  N16  C11  C10  105.46  3.000
 9YA  C10  C11  C12  129.49  3.000
 9YA  N16  C11  C12  125.05  3.000
 9YA  H15  C24  C23  120.15  3.000
 9YA  H15  C24  C19  120.04  3.000
 9YA  C23  C24  C19  119.81  3.000
 9YA  C30  C25  C26  118.70  3.000
 9YA  C26  C25  C21  120.36  3.000
 9YA  C30  C25  C21  120.93  3.000
 9YA  H16  C26  C27  119.55  3.000
 9YA  H16  C26  C25  119.72  3.000
 9YA  C27  C26  C25  120.71  3.000
 9YA  H17  C27  C28  120.19  3.000
 9YA  H17  C27  C26  119.61  3.000
 9YA  C28  C27  C26  120.19  3.000
 9YA  H18  C28  C29  120.12  3.000
 9YA  H18  C28  C27  120.29  3.000
 9YA  C29  C28  C27  119.59  3.000
 9YA  H19  C29  C30  119.67  3.000
 9YA  H19  C29  C28  120.14  3.000
 9YA  C30  C29  C28  120.19  3.000
 9YA  H20  C30  C29  119.58  3.000
 9YA  H20  C30  C25  119.80  3.000
 9YA  C29  C30  C25  120.61  3.000
 9YA  S35  C31  N32  114.82  3.000
 9YA  S35  C31  N16  122.41  3.000
 9YA  N32  C31  N16  122.69  3.000
 9YA  N32  C33  C36  121.64  3.000
 9YA  N32  C33  C34  115.86  3.000
 9YA  C36  C33  C34  122.50  3.000
 9YA  H21  C34  S35  121.51  3.000
 9YA  H21  C34  C33  128.83  3.000
 9YA  S35  C34  C33  109.65  3.000
 9YA  O38  C36  O37  124.64  3.000
 9YA  O37  C36  C33  112.42  3.000
 9YA  O38  C36  C33  122.93  3.000
 9YA  H22  C39  C40  119.39  3.000
 9YA  H22  C39  C08  119.69  3.000
 9YA  C40  C39  C08  120.91  3.000
 9YA  H23  C40  C39  119.89  3.000
 9YA  H23  C40  C05  121.01  3.000
 9YA  C39  C40  C05  119.11  3.000
 9YA  H25  N01  H24  110.01  3.000
 9YA  H25  N01  S02  111.17  3.000
 9YA  H24  N01  S02  112.53  3.000
 9YA  N17  N16  C31  117.60  3.000
 9YA  N17  N16  C11  112.67  3.000
 9YA  C31  N16  C11  129.46  3.000
 9YA  N16  N17  C18  105.00  3.000
 9YA  C33  N32  C31  110.60  3.000
 9YA  H26  O37  C36  109.87  3.000
 9YA  C34  S35  C31   89.06  3.000
 9YA  H14  C09  H13  105.88  3.000
 9YA  H14  C09  C10  110.27  3.000
 9YA  H13  C09  C10  110.14  3.000
 9YA  H14  C09  C08  109.10  3.000
 9YA  H13  C09  C08  109.68  3.000
 9YA  C10  C09  C08  111.59  3.000
 9YA  H5   C12  H4   105.36  3.000
 9YA  H5   C12  C11  107.40  3.000
 9YA  H4   C12  C11  110.75  3.000
 9YA  H5   C12  C13  108.99  3.000
 9YA  H4   C12  C13  110.37  3.000
 9YA  C11  C12  C13  113.59  3.000
 9YA  O04  S02  O03  118.69  3.000
 9YA  O03  S02  N01  105.49  3.000
 9YA  O04  S02  N01  112.19  3.000
 9YA  O03  S02  C05  110.18  3.000
 9YA  O04  S02  C05  108.11  3.000
 9YA  N01  S02  C05  100.70  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
 9YA  CONST_01  C18  C19  C20  C21   180.00   0.0  0
 9YA  CONST_02  C24  C19  C20  C21     0.00   0.0  0
 9YA  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 9YA  CONST_04  C29  C30  C25  C21   180.00   0.0  0
 9YA  CONST_05  C27  C26  C25  C21   180.00   0.0  0
 9YA  CONST_08  C23  C24  C19  C20     0.00   0.0  0
 9YA  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 9YA  CONST_12  C11  C10  C18  C19   180.00   0.0  0
 9YA  CONST_13  N16  N17  C18  C19   180.00   0.0  0
 9YA  CONST_14  C22  C23  C24  C19     0.00   0.0  0
 9YA  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 9YA  CONST_16  C25  C21  C20  C19   180.00   0.0  0
 9YA  CONST_19  C18  C19  C24  C23   180.00   0.0  0
 9YA  CONST_20  C25  C21  C22  C23   180.00   0.0  0
 9YA  CONST_21  N16  C11  C10  C18     0.00   0.0  0
 9YA  CONST_22  C31  N16  N17  C18   180.00   0.0  0
 9YA  CONST_23  C11  N16  N17  C18     0.00   0.0  0
 9YA  CONST_24  C08  C39  C40  C05     0.00   0.0  0
 9YA  CONST_25  C08  C07  C06  C05     0.00   0.0  0
 9YA  CONST_26  C39  C08  C07  C06     0.00   0.0  0
 9YA  CONST_27  C39  C40  C05  C06     0.00   0.0  0
 9YA  CONST_28  C40  C39  C08  C07     0.00   0.0  0
 9YA  CONST_29  C40  C05  C06  C07     0.00   0.0  0
 9YA  CONST_30  C31  N16  C11  C10   180.00   0.0  0
 9YA  CONST_31  N17  N16  C11  C10     0.00   0.0  0
 9YA  CONST_32  N16  N17  C18  C10     0.00   0.0  0
 9YA  CONST_36  N17  C18  C10  C11     0.00   0.0  0
 9YA  CONST_38  C28  C29  C30  C25     0.00   0.0  0
 9YA  CONST_39  C28  C27  C26  C25     0.00   0.0  0
 9YA  CONST_40  C29  C30  C25  C26     0.00   0.0  0
 9YA  CONST_41  C29  C28  C27  C26     0.00   0.0  0
 9YA  CONST_42  C30  C25  C26  C27     0.00   0.0  0
 9YA  CONST_43  C30  C29  C28  C27     0.00   0.0  0
 9YA  CONST_44  C34  C33  N32  C31     0.00   0.0  0
 9YA  CONST_45  C33  C34  S35  C31     0.00   0.0  0
 9YA  CONST_46  S35  C31  N32  C33     0.00   0.0  0
 9YA  CONST_47  N16  C31  N32  C33   180.00   0.0  0
 9YA  CONST_48  N32  C31  S35  C34     0.00   0.0  0
 9YA  CONST_49  N16  C31  S35  C34   180.00   0.0  0
 9YA  CONST_52  S35  C34  C33  N32     0.00   0.0  0
 9YA  CONST_53  C09  C10  C18  C19     0.00   0.0  0
 9YA  CONST_54  C31  N16  C11  C12     0.00   0.0  0
 9YA  CONST_55  N17  N16  C11  C12   180.00   0.0  0
 9YA  CONST_56  C18  C10  C11  C12   180.00   0.0  0
 9YA  CONST_57  C09  C08  C07  C06   180.00   0.0  0
 9YA  CONST_58  S02  C05  C06  C07   180.00   0.0  0
 9YA  CONST_59  N16  C11  C10  C09   180.00   0.0  0
 9YA  CONST_60  N17  C18  C10  C09   180.00   0.0  0
 9YA  CONST_61  C40  C39  C08  C09   180.00   0.0  0
 9YA  CONST_62  C36  C33  N32  C31   180.00   0.0  0
 9YA  CONST_63  S35  C34  C33  C36   180.00   0.0  0
 9YA  CONST_64  S02  C05  C40  C39   180.00   0.0  0
 9YA  CONST_65  H3   C23  C22  C21   180.00   0.0  0
 9YA  CONST_66  H20  C30  C25  C21     0.00   0.0  0
 9YA  CONST_67  H16  C26  C25  C21     0.00   0.0  0
 9YA  CONST_68  H15  C24  C19  C20   180.00   0.0  0
 9YA  CONST_69  H2   C22  C21  C20   180.00   0.0  0
 9YA  CONST_70  H1   C20  C21  C22   180.00   0.0  0
 9YA  CONST_71  H22  C39  C40  C05   180.00   0.0  0
 9YA  CONST_72  H12  C07  C06  C05   180.00   0.0  0
 9YA  CONST_73  H23  C40  C05  C06   180.00   0.0  0
 9YA  CONST_74  H11  C06  C07  C08   180.00   0.0  0
 9YA  CONST_75  H19  C29  C30  C25   180.00   0.0  0
 9YA  CONST_76  H17  C27  C26  C25   180.00   0.0  0
 9YA  CONST_77  H18  C28  C27  C26   180.00   0.0  0
 9YA  CONST_78  H21  C34  S35  C31   180.00   0.0  0
 9YA  CONST_79  H26  O37  C36  C33   180.00   0.0  0
 9YA  Var_01    C15  C14  C13  C12   108.36  30.0  1
 9YA  Var_02    N16  C11  C12  C13    90.30  30.0  2
 9YA  Var_03    C08  C09  C10  C18   -53.59  30.0  2
 9YA  Var_04    C11  C12  C13  C15   156.12  30.0  3
 9YA  Var_05    C10  C09  C08  C07   125.43  30.0  2
 9YA  Var_06    H7   C15  C14  C13  -107.65  30.0  1
 9YA  Var_07    N01  S02  C05  C06   105.75  30.0  2
 9YA  Var_08    O38  C36  C33  C34    -0.07  30.0  2
 9YA  Var_09    H24  N01  S02  C05   -74.26  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
 9YA  chir_01  C13  C14  C15  C12  both

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
 9YA  plan-1  C19  0.020
 9YA  plan-1  C18  0.020
 9YA  plan-1  C10  0.020
 9YA  plan-1  C11  0.020
 9YA  plan-1  C31  0.020
 9YA  plan-1  N16  0.020
 9YA  plan-1  N17  0.020
 9YA  plan-1  C09  0.020
 9YA  plan-1  C12  0.020
 9YA  plan-2  C31  0.020
 9YA  plan-2  C33  0.020
 9YA  plan-2  C34  0.020
 9YA  plan-2  C36  0.020
 9YA  plan-2  N16  0.020
 9YA  plan-2  N32  0.020
 9YA  plan-2  S35  0.020
 9YA  plan-2  H21  0.020
 9YA  plan-3  C21  0.020
 9YA  plan-3  C20  0.020
 9YA  plan-3  C19  0.020
 9YA  plan-3  C22  0.020
 9YA  plan-3  C23  0.020
 9YA  plan-3  C18  0.020
 9YA  plan-3  C24  0.020
 9YA  plan-3  C25  0.020
 9YA  plan-3  H1   0.020
 9YA  plan-3  H2   0.020
 9YA  plan-3  H3   0.020
 9YA  plan-3  H15  0.020
 9YA  plan-4  C05  0.020
 9YA  plan-4  C06  0.020
 9YA  plan-4  C07  0.020
 9YA  plan-4  C08  0.020
 9YA  plan-4  C39  0.020
 9YA  plan-4  C40  0.020
 9YA  plan-4  H11  0.020
 9YA  plan-4  H12  0.020
 9YA  plan-4  H22  0.020
 9YA  plan-4  H23  0.020
 9YA  plan-4  C09  0.020
 9YA  plan-4  S02  0.020
 9YA  plan-5  C21  0.020
 9YA  plan-5  C25  0.020
 9YA  plan-5  C26  0.020
 9YA  plan-5  C27  0.020
 9YA  plan-5  C28  0.020
 9YA  plan-5  C29  0.020
 9YA  plan-5  C30  0.020
 9YA  plan-5  H16  0.020
 9YA  plan-5  H17  0.020
 9YA  plan-5  H18  0.020
 9YA  plan-5  H19  0.020
 9YA  plan-5  H20  0.020
 9YA  plan-6  C33  0.020
 9YA  plan-6  C36  0.020
 9YA  plan-6  O37  0.020
 9YA  plan-6  O38  0.020
 9YA  plan-6  H26  0.020

