# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 15:54:59 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-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(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F
#
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
 P8M  P8M  '2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid'  ligand  71  43  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P8M
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
 P8M  C38  C  CH2   0  -0.549  35.0151  87.0601  53.0537
 P8M  C39  C  CH1   0  -0.234  35.9443  86.8489  54.2303
 P8M  C40  C  CH2   0  -0.495  37.3073  86.2786  53.9925
 P8M  C41  C  CH2   0  -0.489  37.1562  87.7079  54.4211
 P8M  C36  C  CR16  0  -0.269  30.3078  90.2244  55.3194
 P8M  C33  C  CH2   0  -0.437  26.1057  84.3205  53.3819
 P8M  C30  C  CH2   0  -0.446  24.7564  85.0032  55.2275
 P8M  C25  C  CR16  0  -0.333  29.5798  88.1420  54.3773
 P8M  N01  N  NC2   0  -0.882  29.9301  82.2931  49.6200
 P8M  O03  O  OS    0  -0.642  28.2536  81.8663  51.5382
 P8M  C04  C  CR6   0  -0.448  29.9154  83.8447  51.7636
 P8M  C05  C  CR6   0   0.663  30.5920  84.9583  51.2904
 P8M  C06  C  CR16  0  -0.443  31.3679  85.7409  52.1204
 P8M  C07  C  CR6   0   0.104  31.4712  85.4164  53.4680
 P8M  C08  C  CR16  0  -0.287  30.8056  84.2897  53.9482
 P8M  C09  C  CR16  0  -0.206  30.0365  83.5095  53.1068
 P8M  C11  C  CR5   0  -0.257  32.6670  87.6133  53.9581
 P8M  C12  C  CR5   0   0.470  33.8655  87.9554  53.3795
 P8M  N13  N  NR5   0  -0.448  33.8060  89.3085  53.1931
 P8M  C14  C  CR5   0   0.321  34.7124  90.1873  52.6310
 P8M  N15  N  N     0  -0.412  35.8561  89.8754  52.1444
 P8M  C16  C  CR5   0   0.248  36.4919  90.9917  51.6788
 P8M  C17  C  C     0   0.491  37.8407  90.8391  51.0995
 P8M  O18  O  OH1   0  -0.592  38.3211  91.9900  50.6527
 P8M  O19  O  O     0  -0.423  38.4255  89.7879  51.0455
 P8M  C20  C  CR15  0  -0.511  35.8066  92.1584  51.8158
 P8M  S21  S  S2    0   0.292  34.2951  91.8691  52.5632
 P8M  N22  N  N     0  -0.307  32.6472  89.8367  53.6058
 P8M  C23  C  CR5   0   0.309  31.9415  88.8305  54.0673
 P8M  C24  C  CR6   0   0.049  30.5974  89.0599  54.6055
 P8M  C26  C  CR6   0  -0.318  28.2823  88.3573  54.8448
 P8M  C27  C  CSP   0   0.105  27.2487  87.4189  54.5741
 P8M  C28  C  CSP   0   0.185  26.4181  86.5891  54.2998
 P8M  C29  C  CR15  0  -0.456  25.4303  85.5699  53.9665
 P8M  C31  C  CH2   0  -0.445  25.7690  83.9914  55.7886
 P8M  C32  C  CH2   0  -0.456  26.6935  83.6161  54.6078
 P8M  C34  C  CR6   0   0.516  28.0411  89.5274  55.5568
 P8M  C35  C  CR16  0  -0.407  29.0299  90.4594  55.7988
 P8M  F37  F  F     0  -0.291  26.8053  89.7506  56.0130
 P8M  O43  O  OS    0  -0.658  27.9800  83.7929  49.9696
 P8M  H1   H  HCH2  0   0.265  34.5985  86.0963  52.7493
 P8M  H2   H  HCH2  0   0.283  35.5704  87.4425  52.1988
 P8M  H3   H  HCH1  0   0.259  35.4472  86.5181  55.1373
 P8M  H4   H  HCH2  0   0.251  37.6925  85.5618  54.7064
 P8M  H5   H  HCH2  0   0.244  37.6027  86.0857  52.9680
 P8M  H6   H  HCH2  0   0.247  37.4391  87.9726  55.4319
 P8M  H7   H  HCH2  0   0.259  37.3472  88.4746  53.6823
 P8M  H8   H  HCR6  0   0.271  31.0878  90.9489  55.5106
 P8M  H9   H  HCH2  0   0.234  26.8470  84.5461  52.6151
 P8M  H10  H  HCH2  0   0.239  25.3343  83.7026  52.9165
 P8M  H11  H  HCH2  0   0.244  24.4776  85.7763  55.9436
 P8M  H12  H  HCH2  0   0.242  23.8386  84.4981  54.9197
 P8M  H13  H  HCR6  0   0.268  29.7667  87.2486  53.7985
 P8M  H14  H  HCH2  0   0.287  31.7037  86.3461  55.3615
 P8M  H15  H  HCH2  0   0.298  33.1682  85.6890  54.7102
 P8M  H16  H  HNC2  0   0.419  30.4367  81.4859  49.9679
 P8M  H17  H  HNC2  0   0.421  29.4881  82.0857  48.7301
 P8M  H18  H  HCR6  0   0.289  31.8659  86.6117  51.7120
 P8M  H19  H  HCR6  0   0.273  30.8776  84.0272  54.9958
 P8M  H20  H  HCR6  0   0.295  29.5191  82.6439  53.4955
 P8M  H21  H  HOH1  0   0.492  39.2060  91.8606  50.2802
 P8M  H22  H  HCR5  0   0.327  36.1022  93.1551  51.5294
 P8M  H23  H  HCR5  0   0.281  24.6979  86.0022  53.2794
 P8M  H24  H  HCH2  0   0.235  25.2620  83.1212  56.2054
 P8M  H25  H  HCH2  0   0.232  26.3468  84.4360  56.5997
 P8M  H26  H  HCH2  0   0.236  26.7656  82.5390  54.4562
 P8M  H27  H  HCH2  0   0.232  27.7061  83.9773  54.7947
 P8M  H28  H  HCR6  0   0.289  28.8035  91.3575  56.3579
 P8M  C10  C  CH2   0  -0.610  32.2738  86.2550  54.4330
 P8M  F42  F  F     0  -0.288  30.4938  85.2910  50.0048
 P8M  S02  S  S     0   1.376  28.8566  82.9003  50.7105

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
 P8M  O43  S02  double    1.454  0.020  1.454
 P8M  N01  S02  single    1.646  0.020  1.646
 P8M  F42  C05  single    1.332  0.020  1.332
 P8M  S02  O03  double    1.455  0.020  1.455
 P8M  S02  C04  single    1.767  0.020  1.767
 P8M  O19  C17  double    1.204  0.020  1.204
 P8M  C05  C04  aromatic  1.386  0.020  1.386
 P8M  C05  C06  aromatic  1.380  0.020  1.380
 P8M  O18  C17  single    1.325  0.020  1.325
 P8M  C17  C16  single    1.476  0.020  1.476
 P8M  C04  C09  aromatic  1.390  0.020  1.390
 P8M  C06  C07  aromatic  1.390  0.020  1.390
 P8M  C16  N15  aromatic  1.366  0.020  1.366
 P8M  C16  C20  aromatic  1.360  0.020  1.360
 P8M  N15  C14  aromatic  1.281  0.020  1.281
 P8M  C20  S21  aromatic  1.711  0.020  1.711
 P8M  C09  C08  aromatic  1.381  0.020  1.381
 P8M  C14  N13  single    1.382  0.020  1.382
 P8M  C14  S21  aromatic  1.734  0.020  1.734
 P8M  N13  C12  aromatic  1.367  0.020  1.367
 P8M  N13  N22  aromatic  1.339  0.020  1.339
 P8M  C07  C08  aromatic  1.394  0.020  1.394
 P8M  C07  C10  single    1.510  0.020  1.510
 P8M  C38  C12  single    1.493  0.020  1.493
 P8M  C38  C39  single    1.514  0.020  1.514
 P8M  C12  C11  aromatic  1.374  0.020  1.374
 P8M  N22  C23  aromatic  1.313  0.020  1.313
 P8M  C23  C11  aromatic  1.421  0.020  1.421
 P8M  C23  C24  single    1.466  0.020  1.466
 P8M  C11  C10  single    1.492  0.020  1.492
 P8M  C33  C32  single    1.531  0.020  1.531
 P8M  C33  C29  single    1.536  0.020  1.536
 P8M  C24  C25  aromatic  1.389  0.020  1.389
 P8M  C24  C36  aromatic  1.396  0.020  1.396
 P8M  C40  C39  single    1.497  0.020  1.497
 P8M  C40  C41  single    1.500  0.020  1.500
 P8M  C25  C26  aromatic  1.396  0.020  1.396
 P8M  C36  C35  aromatic  1.385  0.020  1.385
 P8M  C39  C41  single    1.498  0.020  1.498
 P8M  C32  C31  single    1.546  0.020  1.546
 P8M  C26  C27  single    1.422  0.020  1.422
 P8M  C26  C34  aromatic  1.391  0.020  1.391
 P8M  C35  C34  aromatic  1.380  0.020  1.380
 P8M  C27  C28  triple    1.206  0.020  1.206
 P8M  C28  C29  single    1.458  0.020  1.458
 P8M  C34  F37  single    1.336  0.020  1.336
 P8M  C29  C30  single    1.538  0.020  1.538
 P8M  C31  C30  single    1.538  0.020  1.538
 P8M  C38  H1   single    0.970  0.020  1.090
 P8M  C38  H2   single    0.970  0.020  1.090
 P8M  C39  H3   single    0.970  0.020  1.090
 P8M  C40  H4   single    0.970  0.020  1.090
 P8M  C40  H5   single    0.970  0.020  1.090
 P8M  C41  H6   single    0.970  0.020  1.090
 P8M  C41  H7   single    0.970  0.020  1.090
 P8M  C36  H8   single    0.930  0.020  1.080
 P8M  C33  H9   single    0.970  0.020  1.090
 P8M  C33  H10  single    0.970  0.020  1.090
 P8M  C30  H11  single    0.970  0.020  1.090
 P8M  C30  H12  single    0.970  0.020  1.090
 P8M  C25  H13  single    0.930  0.020  1.080
 P8M  C10  H14  single    0.970  0.020  1.090
 P8M  C10  H15  single    0.970  0.020  1.090
 P8M  N01  H16  single    0.890  0.020  1.040
 P8M  N01  H17  single    0.890  0.020  1.040
 P8M  C06  H18  single    0.930  0.020  1.080
 P8M  C08  H19  single    0.930  0.020  1.080
 P8M  C09  H20  single    0.930  0.020  1.080
 P8M  O18  H21  single    0.850  0.020  0.980
 P8M  C20  H22  single    0.930  0.020  1.080
 P8M  C29  H23  single    0.970  0.020  1.090
 P8M  C31  H24  single    0.970  0.020  1.090
 P8M  C31  H25  single    0.970  0.020  1.090
 P8M  C32  H26  single    0.970  0.020  1.090
 P8M  C32  H27  single    0.970  0.020  1.090
 P8M  C35  H28  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
 P8M  H2   C38  H1   106.58  3.000
 P8M  H2   C38  C12  110.70  3.000
 P8M  H1   C38  C12  107.22  3.000
 P8M  H2   C38  C39  110.25  3.000
 P8M  H1   C38  C39  109.11  3.000
 P8M  C12  C38  C39  112.74  3.000
 P8M  H3   C39  C41  116.02  3.000
 P8M  H3   C39  C40  115.70  3.000
 P8M  C41  C39  C40   60.12  3.000
 P8M  H3   C39  C38  114.24  3.000
 P8M  C41  C39  C38  121.04  3.000
 P8M  C40  C39  C38  119.25  3.000
 P8M  H5   C40  H4   114.12  3.000
 P8M  H5   C40  C41  117.86  3.000
 P8M  H4   C40  C41  118.58  3.000
 P8M  H5   C40  C39  117.80  3.000
 P8M  H4   C40  C39  118.14  3.000
 P8M  C41  C40  C39   59.98  3.000
 P8M  H7   C41  H6   114.74  3.000
 P8M  H7   C41  C40  117.54  3.000
 P8M  H6   C41  C40  118.26  3.000
 P8M  H7   C41  C39  117.54  3.000
 P8M  H6   C41  C39  118.07  3.000
 P8M  C40  C41  C39   59.90  3.000
 P8M  H8   C36  C35  119.38  3.000
 P8M  H8   C36  C24  119.96  3.000
 P8M  C35  C36  C24  120.66  3.000
 P8M  H10  C33  H9   107.31  3.000
 P8M  H10  C33  C32  110.61  3.000
 P8M  H9   C33  C32  113.41  3.000
 P8M  H10  C33  C29  108.16  3.000
 P8M  H9   C33  C29  113.48  3.000
 P8M  C32  C33  C29  103.79  3.000
 P8M  H12  C30  H11  107.36  3.000
 P8M  H12  C30  C31  110.61  3.000
 P8M  H11  C30  C31  113.29  3.000
 P8M  H12  C30  C29  107.92  3.000
 P8M  H11  C30  C29  112.92  3.000
 P8M  C31  C30  C29  104.66  3.000
 P8M  H13  C25  C26  117.88  3.000
 P8M  H13  C25  C24  120.50  3.000
 P8M  C26  C25  C24  121.59  3.000
 P8M  H17  N01  H16  110.83  3.000
 P8M  H17  N01  S02  111.85  3.000
 P8M  H16  N01  S02  113.08  3.000
 P8M  C09  C04  C05  118.76  3.000
 P8M  C09  C04  S02  119.96  3.000
 P8M  C05  C04  S02  121.23  3.000
 P8M  F42  C05  C06  118.73  3.000
 P8M  C06  C05  C04  121.65  3.000
 P8M  F42  C05  C04  119.62  3.000
 P8M  H18  C06  C07  121.27  3.000
 P8M  H18  C06  C05  119.19  3.000
 P8M  C07  C06  C05  119.52  3.000
 P8M  C08  C07  C06  119.16  3.000
 P8M  C08  C07  C10  118.86  3.000
 P8M  C06  C07  C10  121.98  3.000
 P8M  H19  C08  C09  119.32  3.000
 P8M  H19  C08  C07  119.85  3.000
 P8M  C09  C08  C07  120.83  3.000
 P8M  H20  C09  C08  119.99  3.000
 P8M  H20  C09  C04  119.94  3.000
 P8M  C08  C09  C04  120.07  3.000
 P8M  C23  C11  C12  105.33  3.000
 P8M  C23  C11  C10  128.38  3.000
 P8M  C12  C11  C10  126.21  3.000
 P8M  N13  C12  C11  105.42  3.000
 P8M  C11  C12  C38  127.88  3.000
 P8M  N13  C12  C38  126.67  3.000
 P8M  N22  N13  C14  116.25  3.000
 P8M  N22  N13  C12  112.71  3.000
 P8M  C14  N13  C12  131.01  3.000
 P8M  S21  C14  N15  115.85  3.000
 P8M  S21  C14  N13  118.34  3.000
 P8M  N15  C14  N13  125.81  3.000
 P8M  C16  N15  C14  110.23  3.000
 P8M  C20  C16  C17  126.07  3.000
 P8M  C20  C16  N15  115.60  3.000
 P8M  C17  C16  N15  118.33  3.000
 P8M  O19  C17  O18  124.56  3.000
 P8M  O18  C17  C16  111.96  3.000
 P8M  O19  C17  C16  123.48  3.000
 P8M  H21  O18  C17  110.17  3.000
 P8M  H22  C20  S21  120.96  3.000
 P8M  H22  C20  C16  128.91  3.000
 P8M  S21  C20  C16  110.13  3.000
 P8M  C20  S21  C14   88.19  3.000
 P8M  C23  N22  N13  105.74  3.000
 P8M  C24  C23  N22  120.13  3.000
 P8M  C24  C23  C11  129.07  3.000
 P8M  N22  C23  C11  110.79  3.000
 P8M  C23  C24  C25  120.52  3.000
 P8M  C25  C24  C36  118.89  3.000
 P8M  C23  C24  C36  120.56  3.000
 P8M  C34  C26  C27  121.78  3.000
 P8M  C34  C26  C25  117.54  3.000
 P8M  C27  C26  C25  120.67  3.000
 P8M  C28  C27  C26  180.00  3.000
 P8M  C29  C28  C27  180.00  3.000
 P8M  H23  C29  C28  108.73  3.000
 P8M  H23  C29  C30  111.55  3.000
 P8M  C28  C29  C30  111.53  3.000
 P8M  H23  C29  C33  112.15  3.000
 P8M  C30  C29  C33  101.83  3.000
 P8M  C28  C29  C33  110.96  3.000
 P8M  H25  C31  H24  106.71  3.000
 P8M  H25  C31  C32  110.50  3.000
 P8M  H24  C31  C32  112.11  3.000
 P8M  H25  C31  C30  110.61  3.000
 P8M  H24  C31  C30  111.01  3.000
 P8M  C32  C31  C30  105.96  3.000
 P8M  H27  C32  H26  106.83  3.000
 P8M  H27  C32  C31  110.11  3.000
 P8M  H26  C32  C31  112.69  3.000
 P8M  H27  C32  C33  109.94  3.000
 P8M  H26  C32  C33  111.62  3.000
 P8M  C31  C32  C33  105.68  3.000
 P8M  F37  C34  C35  119.34  3.000
 P8M  F37  C34  C26  118.41  3.000
 P8M  C35  C34  C26  122.25  3.000
 P8M  H28  C35  C34  120.08  3.000
 P8M  H28  C35  C36  120.86  3.000
 P8M  C34  C35  C36  119.06  3.000
 P8M  H15  C10  H14  104.73  3.000
 P8M  H15  C10  C11  109.65  3.000
 P8M  H14  C10  C11  109.39  3.000
 P8M  H15  C10  C07  108.01  3.000
 P8M  H14  C10  C07  108.17  3.000
 P8M  C11  C10  C07  116.26  3.000
 P8M  O43  S02  C04  109.68  3.000
 P8M  C04  S02  O03  106.81  3.000
 P8M  O43  S02  O03  118.44  3.000
 P8M  C04  S02  N01  101.61  3.000
 P8M  O03  S02  N01  112.63  3.000
 P8M  O43  S02  N01  106.38  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
 P8M  CONST_03  C26  C25  C24  C36     0.00   0.0  0
 P8M  CONST_04  C26  C34  C35  C36     0.00   0.0  0
 P8M  CONST_07  C35  C36  C24  C25     0.00   0.0  0
 P8M  CONST_08  C35  C34  C26  C25     0.00   0.0  0
 P8M  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 P8M  CONST_10  C07  C08  C09  C04     0.00   0.0  0
 P8M  CONST_11  C08  C09  C04  C05     0.00   0.0  0
 P8M  CONST_12  C08  C07  C06  C05     0.00   0.0  0
 P8M  CONST_13  C09  C04  C05  C06     0.00   0.0  0
 P8M  CONST_14  C09  C08  C07  C06     0.00   0.0  0
 P8M  CONST_15  C14  N13  C12  C11   180.00   0.0  0
 P8M  CONST_16  N22  N13  C12  C11     0.00   0.0  0
 P8M  CONST_17  N13  N22  C23  C11     0.00   0.0  0
 P8M  CONST_18  N15  C14  N13  C12     0.00   0.0  0
 P8M  CONST_19  S21  C14  N13  C12   180.00   0.0  0
 P8M  CONST_20  C23  N22  N13  C12     0.00   0.0  0
 P8M  CONST_21  N22  C23  C11  C12     0.00   0.0  0
 P8M  CONST_22  C24  C23  C11  C12   180.00   0.0  0
 P8M  CONST_23  C16  N15  C14  N13   180.00   0.0  0
 P8M  CONST_24  C20  S21  C14  N13   180.00   0.0  0
 P8M  CONST_25  C23  C11  C12  N13     0.00   0.0  0
 P8M  CONST_26  C24  C23  N22  N13   180.00   0.0  0
 P8M  CONST_27  C20  C16  N15  C14     0.00   0.0  0
 P8M  CONST_28  C23  N22  N13  C14   180.00   0.0  0
 P8M  CONST_29  C16  C20  S21  C14     0.00   0.0  0
 P8M  CONST_30  S21  C20  C16  N15     0.00   0.0  0
 P8M  CONST_31  N22  N13  C14  N15   180.00   0.0  0
 P8M  CONST_32  C20  S21  C14  N15     0.00   0.0  0
 P8M  CONST_33  S21  C14  N15  C16     0.00   0.0  0
 P8M  CONST_34  N22  N13  C14  S21     0.00   0.0  0
 P8M  CONST_35  C26  C25  C24  C23   180.00   0.0  0
 P8M  CONST_36  C35  C36  C24  C23   180.00   0.0  0
 P8M  CONST_37  C34  C26  C25  C24     0.00   0.0  0
 P8M  CONST_38  C34  C35  C36  C24     0.00   0.0  0
 P8M  CONST_39  C14  N13  C12  C38     0.00   0.0  0
 P8M  CONST_40  N22  N13  C12  C38   180.00   0.0  0
 P8M  CONST_41  C23  C11  C12  C38   180.00   0.0  0
 P8M  CONST_42  F37  C34  C35  C36   180.00   0.0  0
 P8M  CONST_43  F37  C34  C26  C25   180.00   0.0  0
 P8M  CONST_44  C05  C06  C07  C10   180.00   0.0  0
 P8M  CONST_45  C09  C08  C07  C10   180.00   0.0  0
 P8M  CONST_46  N13  C12  C11  C10   180.00   0.0  0
 P8M  CONST_47  N22  C23  C11  C10   180.00   0.0  0
 P8M  CONST_48  C24  C23  C11  C10     0.00   0.0  0
 P8M  CONST_49  C06  C05  C04  S02   180.00   0.0  0
 P8M  CONST_50  C08  C09  C04  S02   180.00   0.0  0
 P8M  CONST_51  F42  C05  C06  C07   180.00   0.0  0
 P8M  CONST_52  F42  C05  C04  C09   180.00   0.0  0
 P8M  CONST_53  C17  C16  N15  C14   180.00   0.0  0
 P8M  CONST_54  S21  C20  C16  C17   180.00   0.0  0
 P8M  CONST_55  C27  C26  C25  C24   180.00   0.0  0
 P8M  CONST_56  C35  C34  C26  C27   180.00   0.0  0
 P8M  CONST_57  H13  C25  C24  C36   180.00   0.0  0
 P8M  CONST_58  H8   C36  C24  C25   180.00   0.0  0
 P8M  CONST_59  H18  C06  C05  C04   180.00   0.0  0
 P8M  CONST_60  H19  C08  C09  C04   180.00   0.0  0
 P8M  CONST_61  H20  C09  C04  C05   180.00   0.0  0
 P8M  CONST_62  H22  C20  S21  C14   180.00   0.0  0
 P8M  CONST_63  H28  C35  C36  C24   180.00   0.0  0
 P8M  CONST_64  H21  O18  C17  C16   180.00   0.0  0
 P8M  Var_01    C30  C31  C32  C33    -5.10  30.0  1
 P8M  Var_02    C31  C32  C33  C29    29.28  30.0  1
 P8M  Var_03    C32  C31  C30  C29   -20.99  30.0  1
 P8M  Var_04    C41  C40  C39  C38   111.09  30.0  1
 P8M  Var_05    N13  C12  C38  C39    93.08  30.0  2
 P8M  Var_06    C12  C38  C39  C40  -164.54  30.0  2
 P8M  Var_07    C11  C10  C07  C06    14.63  30.0  2
 P8M  Var_08    C12  C11  C10  C07   -95.67  30.0  2
 P8M  Var_09    H6   C41  C40  C39   107.82  30.0  1
 P8M  Var_10    C05  C04  S02  N01    65.12  30.0  2
 P8M  Var_11    O19  C17  C16  N15    -1.94  30.0  2
 P8M  Var_12    H16  N01  S02  C04    79.96  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
 P8M  chir_02  C29  C33  C28  C30  positiv
 P8M  chir_03  C39  C38  C40  C41  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
 P8M  plan-1  C16  0.020
 P8M  plan-1  C17  0.020
 P8M  plan-1  O18  0.020
 P8M  plan-1  O19  0.020
 P8M  plan-1  H21  0.020
 P8M  plan-2  C38  0.020
 P8M  plan-2  C11  0.020
 P8M  plan-2  C12  0.020
 P8M  plan-2  N13  0.020
 P8M  plan-2  C14  0.020
 P8M  plan-2  N22  0.020
 P8M  plan-2  C23  0.020
 P8M  plan-2  C24  0.020
 P8M  plan-2  C10  0.020
 P8M  plan-3  N13  0.020
 P8M  plan-3  C14  0.020
 P8M  plan-3  N15  0.020
 P8M  plan-3  C16  0.020
 P8M  plan-3  C17  0.020
 P8M  plan-3  C20  0.020
 P8M  plan-3  S21  0.020
 P8M  plan-3  H22  0.020
 P8M  plan-4  C04  0.020
 P8M  plan-4  C05  0.020
 P8M  plan-4  C06  0.020
 P8M  plan-4  C07  0.020
 P8M  plan-4  C08  0.020
 P8M  plan-4  C09  0.020
 P8M  plan-4  H18  0.020
 P8M  plan-4  H19  0.020
 P8M  plan-4  H20  0.020
 P8M  plan-4  C10  0.020
 P8M  plan-4  F42  0.020
 P8M  plan-4  S02  0.020
 P8M  plan-5  C36  0.020
 P8M  plan-5  C25  0.020
 P8M  plan-5  C23  0.020
 P8M  plan-5  C24  0.020
 P8M  plan-5  C26  0.020
 P8M  plan-5  C27  0.020
 P8M  plan-5  C28  0.020
 P8M  plan-5  C34  0.020
 P8M  plan-5  C35  0.020
 P8M  plan-5  F37  0.020
 P8M  plan-5  H8   0.020
 P8M  plan-5  H13  0.020
 P8M  plan-5  H28  0.020

