# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 17:01:39 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[C@@H](C5)C(O)=O)C(F)(F)F
#
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
 7H5  7H5  '(3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid'  ligand  71  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7H5
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
 7H5  C4   C   C      0   0.393  10.3215  -0.8161   0.6898
 7H5  C5   C   CH2    0  -0.434   5.7583  -1.3437  -0.6938
 7H5  C6   C   CH2    0  -0.317   4.5235  -0.7487  -1.3545
 7H5  C7   C   CR6    0   0.590   2.3784  -0.2240  -0.2862
 7H5  C3   C   CH2    0  -0.417   7.7508  -0.9655   0.8385
 7H5  C2   C   CH1    0  -0.191   8.9711  -0.1245   0.4756
 7H5  C1   C   CH2    0  -0.275   7.3031   0.6741  -0.8916
 7H5  O    O   O      0  -0.609  11.1663  -0.7332  -0.2221
 7H5  C    C   CT     0  -0.067   6.5812  -0.3065   0.0719
 7H5  N    N   NH1    0  -0.605   8.6772   0.2131  -0.9042
 7H5  O4   O   OS     0  -0.664  -6.8875  -3.9005   0.5484
 7H5  O3   O   OS     0  -0.665  -7.2260  -1.5277   1.3158
 7H5  C25  C   CH3    0  -0.785  -5.3533  -2.9656   2.4765
 7H5  C23  C   CR6    0  -0.176  -5.1222  -2.0817  -0.1595
 7H5  C22  C   CR16   0  -0.242  -4.6122  -2.9708  -1.0913
 7H5  C21  C   CR16   0  -0.244  -3.6710  -2.5091  -2.0005
 7H5  C20  C   CR16   0  -0.251  -3.2402  -1.1923  -1.9548
 7H5  C24  C   CR16   0  -0.287  -4.7141  -0.7555  -0.1143
 7H5  C19  C   CR6    0   0.024  -3.7492  -0.3063  -1.0064
 7H5  C14  C   CR6    0   0.051  -3.2859   1.1028  -0.9932
 7H5  C15  C   CR16   0  -0.230  -3.6450   1.9090  -2.0709
 7H5  C16  C   CR6    0  -0.033  -3.2163   3.2226  -2.1262
 7H5  CL   CL  CL     0  -0.116  -3.6778   4.2106  -3.4682
 7H5  C17  C   CR16   0  -0.203  -2.4179   3.7548  -1.1271
 7H5  C18  C   CR16   0  -0.281  -2.0548   2.9484  -0.0635
 7H5  C13  C   CR6    0   0.058  -2.4865   1.6264   0.0272
 7H5  C11  C   CH1    0  -0.266  -1.9936   0.7698   1.1689
 7H5  C12  C   CT     0   1.025  -2.5987   1.1476   2.5146
 7H5  F2   F   F      0  -0.296  -2.2607   2.3732   2.9191
 7H5  F1   F   F      0  -0.299  -2.2128   0.2957   3.4678
 7H5  O2   O   O2     0  -0.493  -0.6012   0.9264   1.3453
 7H5  C9   C   CR6    0   0.586   0.2127   0.2124   0.5428
 7H5  C8   C   CR16   0  -0.568   1.5495   0.5529   0.5497
 7H5  N2   N   N      0  -0.531  -0.3190  -0.7527  -0.1765
 7H5  C10  C   CR6    0   0.548   0.5492  -1.4332  -0.9330
 7H5  N4   N   NH2    0  -0.821   0.0320  -2.4162  -1.7022
 7H5  N3   N   N      0  -0.541   1.8518  -1.2153  -1.0195
 7H5  N1   N   NT     0  -0.492   3.7078  -0.0215  -0.3955
 7H5  C26  C   CH2    0  -0.312   4.4308   1.0181   0.3129
 7H5  C27  C   CH2    0  -0.430   5.6445   0.4360   1.0236
 7H5  O1   O   OC    -1  -0.621  10.4676  -1.3843   1.7925
 7H5  H1   H   HCH2   0   0.229   5.4468  -2.1393  -0.0083
 7H5  H2   H   HCH2   0   0.235   6.3774  -1.8155  -1.4622
 7H5  H3   H   HCH2   0   0.230   4.8181  -0.0619  -2.1578
 7H5  H4   H   HCH2   0   0.274   3.9225  -1.5294  -1.8085
 7H5  H5   H   HCH2   0   0.222   7.8943  -1.9957   0.4993
 7H5  H6   H   HCH2   0   0.222   7.5730  -1.0009   1.9137
 7H5  H7   H   HCH1   0   0.195   8.9632   0.7743   1.1240
 7H5  H8   H   HCH2   0   0.220   6.8821   0.6724  -1.9011
 7H5  H9   H   HCH2   0   0.193   7.2017   1.7043  -0.5113
 7H5  H10  H   HNH1   0   0.334   9.3107   0.9102  -1.2712
 7H5  H12  H   HCH3   0   0.300  -4.6026  -3.7194   2.2509
 7H5  H13  H   HCH3   0   0.282  -4.8788  -2.0462   2.8126
 7H5  H14  H   HCH3   0   0.315  -6.0329  -3.3329   3.2451
 7H5  H15  H   HCR6   0   0.289  -4.9403  -4.0005  -1.1214
 7H5  H16  H   HCR6   0   0.284  -3.2715  -3.1827  -2.7469
 7H5  H17  H   HCR6   0   0.273  -2.4944  -0.8476  -2.6591
 7H5  H18  H   HCR6   0   0.286  -5.1588  -0.0686   0.5926
 7H5  H19  H   HCR6   0   0.283  -4.2616   1.5027  -2.8619
 7H5  H20  H   HCR6   0   0.287  -2.0746   4.7786  -1.1780
 7H5  H21  H   HCR6   0   0.276  -1.4072   3.3682   0.6938
 7H5  H22  H   HCH1   0   0.310  -2.2458  -0.2787   0.9868
 7H5  H23  H   HCR6   0   0.273   1.8957   1.3778   1.1506
 7H5  H24  H   HNH2   0   0.395  -0.8909  -2.7477  -1.4808
 7H5  H25  H   HNH2   0   0.392   0.6640  -3.0854  -2.1066
 7H5  H26  H   HCH2   0   0.238   4.7385   1.7939  -0.3990
 7H5  H27  H   HCH2   0   0.267   3.7891   1.5038   1.0412
 7H5  H28  H   HCH2   0   0.231   5.2944  -0.2484   1.8030
 7H5  H29  H   HCH2   0   0.237   6.1810   1.2431   1.5308
 7H5  F    F   F      0  -0.300  -3.9345   1.1027   2.4542
 7H5  S    S   S      0   1.214  -6.3241  -2.6393   1.0227

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
 7H5  C25  S    single    1.778  0.020  1.778
 7H5  O4   S    double    1.460  0.020  1.460
 7H5  O3   S    double    1.461  0.020  1.461
 7H5  O    C4   deloc     1.246  0.020  1.246
 7H5  S    C23  single    1.776  0.020  1.776
 7H5  N4   C10  single    1.351  0.020  1.351
 7H5  C4   C2   single    1.532  0.020  1.532
 7H5  C4   O1   deloc     1.249  0.020  1.249
 7H5  C27  C26  single    1.522  0.020  1.522
 7H5  C27  C    single    1.528  0.020  1.528
 7H5  C3   C2   single    1.526  0.020  1.526
 7H5  C3   C    single    1.546  0.020  1.546
 7H5  C2   N    single    1.451  0.020  1.451
 7H5  C26  N1   single    1.451  0.020  1.451
 7H5  C23  C22  aromatic  1.385  0.020  1.385
 7H5  C23  C24  aromatic  1.388  0.020  1.388
 7H5  N3   C10  aromatic  1.324  0.020  1.324
 7H5  N3   C7   aromatic  1.341  0.020  1.341
 7H5  C10  N2   aromatic  1.338  0.020  1.338
 7H5  C    C5   single    1.529  0.020  1.529
 7H5  C    C1   single    1.553  0.020  1.553
 7H5  C22  C21  aromatic  1.388  0.020  1.388
 7H5  N1   C7   single    1.349  0.020  1.349
 7H5  N1   C6   single    1.454  0.020  1.454
 7H5  C24  C19  aromatic  1.389  0.020  1.389
 7H5  C5   C6   single    1.522  0.020  1.522
 7H5  C7   C8   aromatic  1.411  0.020  1.411
 7H5  N    C1   single    1.449  0.020  1.449
 7H5  N2   C9   aromatic  1.316  0.020  1.316
 7H5  C21  C20  aromatic  1.386  0.020  1.386
 7H5  C8   C9   aromatic  1.379  0.020  1.379
 7H5  C19  C20  aromatic  1.394  0.020  1.394
 7H5  C19  C14  single    1.483  0.020  1.483
 7H5  C9   O2   single    1.348  0.020  1.348
 7H5  C15  C14  aromatic  1.393  0.020  1.393
 7H5  C15  C16  aromatic  1.383  0.020  1.383
 7H5  C14  C13  aromatic  1.398  0.020  1.398
 7H5  CL   C16  single    1.729  0.020  1.729
 7H5  C16  C17  aromatic  1.385  0.020  1.385
 7H5  O2   C11  single    1.412  0.020  1.412
 7H5  C13  C11  single    1.510  0.020  1.510
 7H5  C13  C18  aromatic  1.394  0.020  1.394
 7H5  C11  C12  single    1.523  0.020  1.523
 7H5  C17  C18  aromatic  1.383  0.020  1.383
 7H5  C12  F    single    1.338  0.020  1.338
 7H5  C12  F1   single    1.335  0.020  1.335
 7H5  C12  F2   single    1.334  0.020  1.334
 7H5  C5   H1   single    0.970  0.020  1.090
 7H5  C5   H2   single    0.970  0.020  1.090
 7H5  C6   H3   single    0.970  0.020  1.090
 7H5  C6   H4   single    0.970  0.020  1.090
 7H5  C3   H5   single    0.970  0.020  1.090
 7H5  C3   H6   single    0.970  0.020  1.090
 7H5  C2   H7   single    0.970  0.020  1.090
 7H5  C1   H8   single    0.970  0.020  1.090
 7H5  C1   H9   single    0.970  0.020  1.090
 7H5  N    H10  single    0.890  0.020  1.040
 7H5  C25  H12  single    0.970  0.020  1.090
 7H5  C25  H13  single    0.970  0.020  1.090
 7H5  C25  H14  single    0.970  0.020  1.090
 7H5  C22  H15  single    0.930  0.020  1.080
 7H5  C21  H16  single    0.930  0.020  1.080
 7H5  C20  H17  single    0.930  0.020  1.080
 7H5  C24  H18  single    0.930  0.020  1.080
 7H5  C15  H19  single    0.930  0.020  1.080
 7H5  C17  H20  single    0.930  0.020  1.080
 7H5  C18  H21  single    0.930  0.020  1.080
 7H5  C11  H22  single    0.970  0.020  1.090
 7H5  C8   H23  single    0.930  0.020  1.080
 7H5  N4   H24  single    0.890  0.020  1.040
 7H5  N4   H25  single    0.890  0.020  1.040
 7H5  C26  H26  single    0.970  0.020  1.090
 7H5  C26  H27  single    0.970  0.020  1.090
 7H5  C27  H28  single    0.970  0.020  1.090
 7H5  C27  H29  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
 7H5  O1   C4   O    126.66  3.000
 7H5  O1   C4   C2   115.58  3.000
 7H5  O    C4   C2   117.73  3.000
 7H5  H2   C5   H1   106.69  3.000
 7H5  H2   C5   C    109.85  3.000
 7H5  H1   C5   C    109.41  3.000
 7H5  H2   C5   C6   108.84  3.000
 7H5  H1   C5   C6   108.97  3.000
 7H5  C    C5   C6   112.88  3.000
 7H5  H4   C6   H3   107.03  3.000
 7H5  H4   C6   N1   108.98  3.000
 7H5  H3   C6   N1   108.70  3.000
 7H5  H4   C6   C5   110.47  3.000
 7H5  H3   C6   C5   110.17  3.000
 7H5  N1   C6   C5   111.37  3.000
 7H5  N1   C7   N3   116.98  3.000
 7H5  N1   C7   C8   122.98  3.000
 7H5  N3   C7   C8   120.03  3.000
 7H5  H6   C3   H5   107.25  3.000
 7H5  H6   C3   C    112.29  3.000
 7H5  H5   C3   C    110.30  3.000
 7H5  H6   C3   C2   112.51  3.000
 7H5  H5   C3   C2   109.90  3.000
 7H5  C    C3   C2   104.61  3.000
 7H5  H7   C2   N    111.49  3.000
 7H5  H7   C2   C3   107.59  3.000
 7H5  N    C2   C3   101.09  3.000
 7H5  H7   C2   C4   106.89  3.000
 7H5  N    C2   C4   114.62  3.000
 7H5  C3   C2   C4   115.01  3.000
 7H5  H9   C1   H8   106.52  3.000
 7H5  H9   C1   N    112.79  3.000
 7H5  H8   C1   N    110.87  3.000
 7H5  H9   C1   C    109.46  3.000
 7H5  H8   C1   C    113.12  3.000
 7H5  N    C1   C    104.20  3.000
 7H5  C27  C    C1   111.38  3.000
 7H5  C1   C    C3   103.01  3.000
 7H5  C27  C    C3   111.23  3.000
 7H5  C1   C    C5   111.58  3.000
 7H5  C3   C    C5   111.49  3.000
 7H5  C27  C    C5   108.15  3.000
 7H5  H10  N    C1   112.20  3.000
 7H5  H10  N    C2   112.25  3.000
 7H5  C1   N    C2   104.94  3.000
 7H5  H14  C25  H13  109.81  3.000
 7H5  H14  C25  H12  110.07  3.000
 7H5  H13  C25  H12  110.42  3.000
 7H5  H14  C25  S    107.34  3.000
 7H5  H13  C25  S    109.61  3.000
 7H5  H12  C25  S    109.54  3.000
 7H5  C24  C23  C22  121.79  3.000
 7H5  C24  C23  S    118.51  3.000
 7H5  C22  C23  S    119.70  3.000
 7H5  H15  C22  C21  120.29  3.000
 7H5  H15  C22  C23  121.22  3.000
 7H5  C21  C22  C23  118.48  3.000
 7H5  H16  C21  C20  119.96  3.000
 7H5  H16  C21  C22  119.69  3.000
 7H5  C20  C21  C22  120.34  3.000
 7H5  H17  C20  C19  119.47  3.000
 7H5  H17  C20  C21  119.69  3.000
 7H5  C19  C20  C21  120.84  3.000
 7H5  H18  C24  C19  120.01  3.000
 7H5  H18  C24  C23  120.47  3.000
 7H5  C19  C24  C23  119.50  3.000
 7H5  C14  C19  C24  121.24  3.000
 7H5  C14  C19  C20  119.72  3.000
 7H5  C24  C19  C20  119.02  3.000
 7H5  C13  C14  C15  119.69  3.000
 7H5  C13  C14  C19  122.75  3.000
 7H5  C15  C14  C19  117.54  3.000
 7H5  H19  C15  C16  120.27  3.000
 7H5  H19  C15  C14  119.67  3.000
 7H5  C16  C15  C14  120.06  3.000
 7H5  C17  C16  CL   119.61  3.000
 7H5  C17  C16  C15  120.98  3.000
 7H5  CL   C16  C15  119.41  3.000
 7H5  H20  C17  C18  120.33  3.000
 7H5  H20  C17  C16  120.86  3.000
 7H5  C18  C17  C16  118.81  3.000
 7H5  H21  C18  C13  120.55  3.000
 7H5  H21  C18  C17  117.99  3.000
 7H5  C13  C18  C17  121.45  3.000
 7H5  C11  C13  C18  119.09  3.000
 7H5  C18  C13  C14  119.01  3.000
 7H5  C11  C13  C14  121.74  3.000
 7H5  H22  C11  O2   110.76  3.000
 7H5  H22  C11  C12  107.06  3.000
 7H5  O2   C11  C12  104.70  3.000
 7H5  H22  C11  C13  110.04  3.000
 7H5  C12  C11  C13  113.43  3.000
 7H5  O2   C11  C13  110.69  3.000
 7H5  F1   C12  F2   107.25  3.000
 7H5  F2   C12  C11  113.27  3.000
 7H5  F1   C12  C11  110.96  3.000
 7H5  F2   C12  F    107.30  3.000
 7H5  F1   C12  F    107.42  3.000
 7H5  C11  C12  F    110.39  3.000
 7H5  C9   O2   C11  117.54  3.000
 7H5  N2   C9   C8   125.12  3.000
 7H5  C8   C9   O2   116.84  3.000
 7H5  N2   C9   O2   118.04  3.000
 7H5  H23  C8   C9   120.21  3.000
 7H5  H23  C8   C7   124.28  3.000
 7H5  C9   C8   C7   115.50  3.000
 7H5  C10  N2   C9   114.84  3.000
 7H5  N3   C10  N4   117.35  3.000
 7H5  N3   C10  N2   126.30  3.000
 7H5  N4   C10  N2   116.34  3.000
 7H5  H25  N4   H24  116.51  3.000
 7H5  H25  N4   C10  118.20  3.000
 7H5  H24  N4   C10  117.77  3.000
 7H5  C10  N3   C7   118.20  3.000
 7H5  C26  N1   C7   123.98  3.000
 7H5  C7   N1   C6   122.08  3.000
 7H5  C26  N1   C6   113.63  3.000
 7H5  H27  C26  H26  106.55  3.000
 7H5  H27  C26  C27  109.22  3.000
 7H5  H26  C26  C27  110.47  3.000
 7H5  H27  C26  N1   110.71  3.000
 7H5  H26  C26  N1   109.25  3.000
 7H5  C27  C26  N1   110.56  3.000
 7H5  H29  C27  H28  106.74  3.000
 7H5  H29  C27  C26  108.99  3.000
 7H5  H28  C27  C26  108.45  3.000
 7H5  H29  C27  C    110.29  3.000
 7H5  H28  C27  C    109.62  3.000
 7H5  C26  C27  C    112.57  3.000
 7H5  C23  S    C25  103.44  3.000
 7H5  C23  S    O3   108.21  3.000
 7H5  C25  S    O3   108.21  3.000
 7H5  C23  S    O4   108.43  3.000
 7H5  O3   S    O4   118.95  3.000
 7H5  C25  S    O4   108.52  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
 7H5  CONST_01  N2   C10  N3   C7      0.00   0.0  0
 7H5  CONST_02  N2   C9   C8   C7      0.00   0.0  0
 7H5  CONST_03  C20  C21  C22  C23     0.00   0.0  0
 7H5  CONST_04  C20  C19  C24  C23     0.00   0.0  0
 7H5  CONST_05  C14  C19  C24  C23   180.00   0.0  0
 7H5  CONST_06  C19  C24  C23  C22     0.00   0.0  0
 7H5  CONST_07  C19  C20  C21  C22     0.00   0.0  0
 7H5  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 7H5  CONST_09  C24  C19  C20  C21     0.00   0.0  0
 7H5  CONST_10  C14  C19  C20  C21   180.00   0.0  0
 7H5  CONST_15  C16  C15  C14  C19   180.00   0.0  0
 7H5  CONST_16  C18  C13  C14  C19   180.00   0.0  0
 7H5  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 7H5  CONST_18  C17  C18  C13  C14     0.00   0.0  0
 7H5  CONST_19  C18  C13  C14  C15     0.00   0.0  0
 7H5  CONST_20  C18  C17  C16  C15     0.00   0.0  0
 7H5  CONST_21  C13  C14  C15  C16     0.00   0.0  0
 7H5  CONST_22  C13  C18  C17  C16     0.00   0.0  0
 7H5  CONST_23  N3   C10  N2   C9      0.00   0.0  0
 7H5  CONST_24  N3   C7   C8   C9      0.00   0.0  0
 7H5  CONST_25  C10  N3   C7   C8      0.00   0.0  0
 7H5  CONST_26  C10  N2   C9   C8      0.00   0.0  0
 7H5  CONST_27  N1   C7   C8   C9    180.00   0.0  0
 7H5  CONST_28  N1   C7   N3   C10   180.00   0.0  0
 7H5  CONST_29  N4   C10  N3   C7    180.00   0.0  0
 7H5  CONST_30  O2   C9   C8   C7    180.00   0.0  0
 7H5  CONST_31  C21  C22  C23  S     180.00   0.0  0
 7H5  CONST_32  C19  C24  C23  S     180.00   0.0  0
 7H5  CONST_33  C11  C13  C14  C19     0.00   0.0  0
 7H5  CONST_34  CL   C16  C15  C14   180.00   0.0  0
 7H5  CONST_35  C11  C13  C14  C15   180.00   0.0  0
 7H5  CONST_36  C18  C17  C16  CL    180.00   0.0  0
 7H5  CONST_37  C11  C13  C18  C17   180.00   0.0  0
 7H5  CONST_38  C10  N2   C9   O2    180.00   0.0  0
 7H5  CONST_39  N4   C10  N2   C9    180.00   0.0  0
 7H5  CONST_40  H16  C21  C22  C23   180.00   0.0  0
 7H5  CONST_41  H18  C24  C23  C22   180.00   0.0  0
 7H5  CONST_42  H17  C20  C21  C22   180.00   0.0  0
 7H5  CONST_43  H15  C22  C21  C20   180.00   0.0  0
 7H5  CONST_44  H19  C15  C14  C19     0.00   0.0  0
 7H5  CONST_45  H21  C18  C13  C14   180.00   0.0  0
 7H5  CONST_46  H20  C17  C16  C15   180.00   0.0  0
 7H5  CONST_47  H23  C8   C9   N2    180.00   0.0  0
 7H5  CONST_49  H25  N4   C10  N2    180.00   0.0  0
 7H5  Var_01    C26  C27  C    C5    -53.41  30.0  1
 7H5  Var_02    C2   C3   C    C5    131.16  30.0  3
 7H5  Var_03    N    C1   C    C5   -102.81  30.0  3
 7H5  Var_04    C26  N1   C6   C5     55.58  30.0  1
 7H5  Var_05    C27  C26  N1   C6    -56.66  30.0  1
 7H5  Var_06    N3   C7   N1   C6      5.83  30.0  2
 7H5  Var_07    C27  C    C5   C6     52.07  30.0  1
 7H5  Var_08    C    C1   N    C2    -41.07  30.0  1
 7H5  Var_09    N1   C26  C27  C      56.14  30.0  1
 7H5  Var_10    N1   C6   C5   C     -53.59  30.0  1
 7H5  Var_11    C22  C23  S    O4    -17.18  30.0  2
 7H5  Var_12    N2   C9   O2   C11   -12.08  30.0  1
 7H5  Var_13    H12  C25  S    C23   -59.49  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
 7H5  chir_01  C2   C4  C3   N    positiv
 7H5  chir_02  C11  O2  C13  C12  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
 7H5  plan-1  C23  0.020
 7H5  plan-1  C22  0.020
 7H5  plan-1  C21  0.020
 7H5  plan-1  C20  0.020
 7H5  plan-1  C24  0.020
 7H5  plan-1  C19  0.020
 7H5  plan-1  C14  0.020
 7H5  plan-1  H15  0.020
 7H5  plan-1  H16  0.020
 7H5  plan-1  H17  0.020
 7H5  plan-1  H18  0.020
 7H5  plan-1  S    0.020
 7H5  plan-2  C19  0.020
 7H5  plan-2  C14  0.020
 7H5  plan-2  C15  0.020
 7H5  plan-2  C16  0.020
 7H5  plan-2  CL   0.020
 7H5  plan-2  C17  0.020
 7H5  plan-2  C18  0.020
 7H5  plan-2  C13  0.020
 7H5  plan-2  C11  0.020
 7H5  plan-2  H19  0.020
 7H5  plan-2  H20  0.020
 7H5  plan-2  H21  0.020
 7H5  plan-3  C7   0.020
 7H5  plan-3  O2   0.020
 7H5  plan-3  C9   0.020
 7H5  plan-3  C8   0.020
 7H5  plan-3  N2   0.020
 7H5  plan-3  C10  0.020
 7H5  plan-3  N4   0.020
 7H5  plan-3  N3   0.020
 7H5  plan-3  N1   0.020
 7H5  plan-3  H23  0.020
 7H5  plan-4  C10  0.020
 7H5  plan-4  N4   0.020
 7H5  plan-4  H24  0.020
 7H5  plan-4  H25  0.020
 7H5  plan-5  C4   0.020
 7H5  plan-5  C2   0.020
 7H5  plan-5  O    0.020
 7H5  plan-5  O1   0.020

