# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 05:42:43 2022
#   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  70  43  .  2022-08-10  2022-08-10
;
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  -0.548  34.9907  87.0658  53.1178
 P8M  C39  C  CH1    0  -0.232  35.8488  86.8516  54.3472
 P8M  C40  C  CH2    0  -0.492  37.2331  86.3033  54.1923
 P8M  C41  C  CH2    0  -0.488  37.0329  87.7247  54.6280
 P8M  C36  C  CR16   0  -0.272  30.2352  90.2727  55.1875
 P8M  C33  C  CH2    0  -0.443  26.1912  84.1941  53.6566
 P8M  C30  C  CH2    0  -0.445  24.9046  84.8873  55.5468
 P8M  C25  C  CR16   0  -0.340  29.5184  88.1481  54.3421
 P8M  N01  N  NC2    0  -0.885  29.9857  82.4155  49.3879
 P8M  O03  O  OS     0  -0.641  28.2072  81.9420  51.2044
 P8M  C04  C  C      0  -0.445  29.8526  83.9297  51.5454
 P8M  C05  C  C      0   0.663  30.5542  85.0472  51.1191
 P8M  C06  C  C1     0  -0.439  31.3147  85.8040  51.9871
 P8M  C07  C  C      0   0.101  31.3752  85.4534  53.3305
 P8M  C08  C  C1     0  -0.288  30.6734  84.3302  53.7674
 P8M  C09  C  C1     0  -0.208  29.9235  83.5731  52.8872
 P8M  C11  C  CR5    0  -0.253  32.5994  87.6180  53.9037
 P8M  C12  C  CR5    0   0.464  33.8252  87.9616  53.3812
 P8M  N13  N  NR5    0  -0.440  33.7785  89.3141  53.1944
 P8M  C14  C  CR5    0   0.304  34.7023  90.1873  52.6347
 P8M  N15  N  N      0  -0.420  35.8882  89.8791  52.2575
 P8M  C16  C  CR5    0   0.185  36.5398  90.9687  51.7355
 P8M  C17  C  C      0   0.368  37.9748  90.8682  51.2472
 P8M  O18  O  OC    -1  -0.584  38.4181  91.8836  50.6810
 P8M  O19  O  O      0  -0.582  38.5576  89.7941  51.4699
 P8M  C20  C  CR15   0  -0.542  35.8031  92.1110  51.7285
 P8M  S21  S  S2     0   0.237  34.2441  91.8386  52.3972
 P8M  N22  N  N      0  -0.312  32.6066  89.8425  53.5620
 P8M  C23  C  CR5    0   0.311  31.8784  88.8383  53.9956
 P8M  C24  C  CR6    0   0.050  30.5305  89.0829  54.5173
 P8M  C26  C  CR6    0  -0.316  28.2285  88.3659  54.8290
 P8M  C27  C  CSP    0   0.104  27.2123  87.3903  54.6396
 P8M  C28  C  CSP    0   0.178  26.4048  86.5172  54.4424
 P8M  C29  C  CR15   0  -0.454  25.4651  85.4262  54.2194
 P8M  C31  C  CH2    0  -0.443  26.0057  83.9614  56.0909
 P8M  C32  C  CH2    0  -0.460  26.8922  83.5947  54.8787
 P8M  C34  C  CR6    0   0.514  27.9813  89.5602  55.4952
 P8M  C35  C  CR16   0  -0.406  28.9620  90.5144  55.6765
 P8M  F37  F  F      0  -0.291  26.7513  89.7802  55.9697
 P8M  O43  O  OS     0  -0.653  27.9969  83.8857  49.6551
 P8M  H1   H  HCH2   0   0.265  34.5916  86.1030  52.7887
 P8M  H2   H  HCH2   0   0.278  35.5958  87.4526  52.2994
 P8M  H3   H  HCH1   0   0.258  35.2994  86.5014  55.2158
 P8M  H4   H  HCH2   0   0.248  37.5814  85.5822  54.9205
 P8M  H5   H  HCH2   0   0.242  37.5998  86.1312  53.1873
 P8M  H6   H  HCH2   0   0.244  37.2468  87.9807  55.6578
 P8M  H7   H  HCH2   0   0.253  37.2608  88.5010  53.9107
 P8M  H8   H  HCR6   0   0.269  31.0085  91.0134  55.3406
 P8M  H9   H  HCH2   0   0.242  26.8724  84.4325  52.8390
 P8M  H10  H  HCH2   0   0.241  25.4392  83.5050  53.2651
 P8M  H11  H  HCH2   0   0.244  24.6257  85.6791  56.2419
 P8M  H12  H  HCH2   0   0.242  24.0006  84.3176  55.3230
 P8M  H13  H  HCR6   0   0.274  29.7007  87.2338  53.7964
 P8M  H14  H  HCH2   0   0.286  31.5989  86.3184  55.2570
 P8M  H15  H  HCH2   0   0.299  33.0605  85.6621  54.5962
 P8M  H16  H  HNC2   0   0.417  30.5188  81.6438  49.7765
 P8M  H17  H  HNC2   0   0.420  29.5834  82.1604  48.4908
 P8M  H18  H  H      0   0.289  31.8417  86.6721  51.6102
 P8M  H19  H  H      0   0.271  30.7062  84.0493  54.8125
 P8M  H20  H  H      0   0.294  29.3847  82.7071  53.2459
 P8M  H22  H  HCR5   0   0.299  36.0946  93.0882  51.3792
 P8M  H23  H  HCR5   0   0.280  24.6678  85.7718  53.5558
 P8M  H24  H  HCH2   0   0.235  25.5738  83.0787  56.5625
 P8M  H25  H  HCH2   0   0.232  26.5950  84.4665  56.8570
 P8M  H26  H  HCH2   0   0.237  27.0369  82.5190  54.7753
 P8M  H27  H  HCH2   0   0.235  27.8846  84.0347  54.9911
 P8M  H28  H  HCR6   0   0.286  28.7357  91.4331  56.2016
 P8M  S02  S  S      0   1.371  28.8455  82.9951  50.4287
 P8M  C10  C  CH2    0  -0.612  32.1777  86.2519  54.3317
 P8M  F42  F  F      0  -0.288  30.5001  85.4085  49.8386

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    1.453  0.020  1.453
 P8M  N01  S02  single    1.649  0.020  1.649
 P8M  F42  C05  single    1.332  0.020  1.332
 P8M  S02  O03  double    1.455  0.020  1.455
 P8M  S02  C04  single    1.771  0.020  1.771
 P8M  O19  C17  deloc     1.242  0.020  1.242
 P8M  C05  C04  aromatic  1.387  0.020  1.387
 P8M  C05  C06  aromatic  1.380  0.020  1.380
 P8M  O18  C17  deloc     1.244  0.020  1.244
 P8M  C17  C16  single    1.519  0.020  1.519
 P8M  C04  C09  aromatic  1.390  0.020  1.390
 P8M  C06  C07  aromatic  1.390  0.020  1.390
 P8M  C16  N15  aromatic  1.373  0.020  1.373
 P8M  C16  C20  aromatic  1.359  0.020  1.359
 P8M  N15  C14  aromatic  1.282  0.020  1.282
 P8M  C20  S21  aromatic  1.718  0.020  1.718
 P8M  C09  C08  aromatic  1.382  0.020  1.382
 P8M  C14  N13  single    1.389  0.020  1.389
 P8M  C14  S21  aromatic  1.730  0.020  1.730
 P8M  N13  C12  aromatic  1.366  0.020  1.366
 P8M  N13  N22  aromatic  1.337  0.020  1.337
 P8M  C07  C08  aromatic  1.395  0.020  1.395
 P8M  C07  C10  single    1.511  0.020  1.511
 P8M  C38  C12  single    1.493  0.020  1.493
 P8M  C38  C39  single    1.515  0.020  1.515
 P8M  C12  C11  aromatic  1.376  0.020  1.376
 P8M  N22  C23  aromatic  1.314  0.020  1.314
 P8M  C23  C11  aromatic  1.420  0.020  1.420
 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    1.537  0.020  1.537
 P8M  C24  C25  aromatic  1.389  0.020  1.389
 P8M  C24  C36  aromatic  1.397  0.020  1.397
 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    1.421  0.020  1.421
 P8M  C26  C34  aromatic  1.390  0.020  1.390
 P8M  C35  C34  aromatic  1.380  0.020  1.380
 P8M  C27  C28  triple    1.205  0.020  1.205
 P8M  C28  C29  single    1.457  0.020  1.457
 P8M  C34  F37  single    1.337  0.020  1.337
 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  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   106.83  3.000
 P8M  H2   C38  C12  110.68  3.000
 P8M  H1   C38  C12  107.25  3.000
 P8M  H2   C38  C39  110.21  3.000
 P8M  H1   C38  C39  109.07  3.000
 P8M  C12  C38  C39  112.57  3.000
 P8M  H3   C39  C41  115.98  3.000
 P8M  H3   C39  C40  115.63  3.000
 P8M  C41  C39  C40   60.12  3.000
 P8M  H3   C39  C38  114.10  3.000
 P8M  C41  C39  C38  121.18  3.000
 P8M  C40  C39  C38  119.46  3.000
 P8M  H5   C40  H4   114.16  3.000
 P8M  H5   C40  C41  117.72  3.000
 P8M  H4   C40  C41  118.61  3.000
 P8M  H5   C40  C39  117.84  3.000
 P8M  H4   C40  C39  118.16  3.000
 P8M  C41  C40  C39   59.97  3.000
 P8M  H7   C41  H6   114.81  3.000
 P8M  H7   C41  C40  117.36  3.000
 P8M  H6   C41  C40  118.29  3.000
 P8M  H7   C41  C39  117.44  3.000
 P8M  H6   C41  C39  118.19  3.000
 P8M  C40  C41  C39   59.91  3.000
 P8M  H8   C36  C35  119.19  3.000
 P8M  H8   C36  C24  119.99  3.000
 P8M  C35  C36  C24  120.81  3.000
 P8M  H10  C33  H9   107.41  3.000
 P8M  H10  C33  C32  110.75  3.000
 P8M  H9   C33  C32  113.45  3.000
 P8M  H10  C33  C29  108.16  3.000
 P8M  H9   C33  C29  113.23  3.000
 P8M  C32  C33  C29  103.76  3.000
 P8M  H12  C30  H11  107.33  3.000
 P8M  H12  C30  C31  110.56  3.000
 P8M  H11  C30  C31  113.27  3.000
 P8M  H12  C30  C29  107.91  3.000
 P8M  H11  C30  C29  112.89  3.000
 P8M  C31  C30  C29  104.79  3.000
 P8M  H13  C25  C26  117.66  3.000
 P8M  H13  C25  C24  120.70  3.000
 P8M  C26  C25  C24  121.63  3.000
 P8M  H17  N01  H16  110.81  3.000
 P8M  H17  N01  S02  111.83  3.000
 P8M  H16  N01  S02  112.87  3.000
 P8M  C09  C04  C05  118.54  3.000
 P8M  C09  C04  S02  120.16  3.000
 P8M  C05  C04  S02  121.28  3.000
 P8M  F42  C05  C06  118.58  3.000
 P8M  C06  C05  C04  121.83  3.000
 P8M  F42  C05  C04  119.59  3.000
 P8M  H18  C06  C07  121.15  3.000
 P8M  H18  C06  C05  119.26  3.000
 P8M  C07  C06  C05  119.58  3.000
 P8M  C08  C07  C06  118.95  3.000
 P8M  C08  C07  C10  119.03  3.000
 P8M  C06  C07  C10  122.02  3.000
 P8M  H19  C08  C09  119.28  3.000
 P8M  H19  C08  C07  119.74  3.000
 P8M  C09  C08  C07  120.98  3.000
 P8M  H20  C09  C08  119.86  3.000
 P8M  H20  C09  C04  120.02  3.000
 P8M  C08  C09  C04  120.12  3.000
 P8M  C23  C11  C12  105.20  3.000
 P8M  C23  C11  C10  128.65  3.000
 P8M  C12  C11  C10  126.10  3.000
 P8M  N13  C12  C11  105.58  3.000
 P8M  C11  C12  C38  127.76  3.000
 P8M  N13  C12  C38  126.61  3.000
 P8M  N22  N13  C14  116.44  3.000
 P8M  N22  N13  C12  112.56  3.000
 P8M  C14  N13  C12  130.90  3.000
 P8M  S21  C14  N15  115.72  3.000
 P8M  S21  C14  N13  118.64  3.000
 P8M  N15  C14  N13  125.64  3.000
 P8M  C16  N15  C14  111.11  3.000
 P8M  C20  C16  C17  124.47  3.000
 P8M  C20  C16  N15  114.31  3.000
 P8M  C17  C16  N15  121.20  3.000
 P8M  O19  C17  O18  128.32  3.000
 P8M  O18  C17  C16  115.39  3.000
 P8M  O19  C17  C16  116.29  3.000
 P8M  H22  C20  S21  121.02  3.000
 P8M  H22  C20  C16  128.09  3.000
 P8M  S21  C20  C16  110.89  3.000
 P8M  C20  S21  C14   87.96  3.000
 P8M  C23  N22  N13  105.93  3.000
 P8M  C24  C23  N22  119.97  3.000
 P8M  C24  C23  C11  129.28  3.000
 P8M  N22  C23  C11  110.73  3.000
 P8M  C23  C24  C25  120.85  3.000
 P8M  C25  C24  C36  118.67  3.000
 P8M  C23  C24  C36  120.48  3.000
 P8M  C34  C26  C27  121.77  3.000
 P8M  C34  C26  C25  117.76  3.000
 P8M  C27  C26  C25  120.47  3.000
 P8M  C28  C27  C26  180.00  3.000
 P8M  C29  C28  C27  180.00  3.000
 P8M  H23  C29  C28  109.05  3.000
 P8M  H23  C29  C30  111.64  3.000
 P8M  C28  C29  C30  111.42  3.000
 P8M  H23  C29  C33  112.07  3.000
 P8M  C30  C29  C33  101.96  3.000
 P8M  C28  C29  C33  110.59  3.000
 P8M  H25  C31  H24  106.57  3.000
 P8M  H25  C31  C32  110.54  3.000
 P8M  H24  C31  C32  111.99  3.000
 P8M  H25  C31  C30  110.89  3.000
 P8M  H24  C31  C30  110.91  3.000
 P8M  C32  C31  C30  106.02  3.000
 P8M  H27  C32  H26  106.67  3.000
 P8M  H27  C32  C31  110.19  3.000
 P8M  H26  C32  C31  112.61  3.000
 P8M  H27  C32  C33  109.92  3.000
 P8M  H26  C32  C33  111.80  3.000
 P8M  C31  C32  C33  105.69  3.000
 P8M  F37  C34  C35  119.57  3.000
 P8M  F37  C34  C26  118.38  3.000
 P8M  C35  C34  C26  122.05  3.000
 P8M  H28  C35  C34  120.14  3.000
 P8M  H28  C35  C36  120.78  3.000
 P8M  C34  C35  C36  119.08  3.000
 P8M  O43  S02  C04  110.15  3.000
 P8M  C04  S02  O03  107.18  3.000
 P8M  O43  S02  O03  118.10  3.000
 P8M  C04  S02  N01  100.97  3.000
 P8M  O03  S02  N01  112.66  3.000
 P8M  O43  S02  N01  106.45  3.000
 P8M  H15  C10  H14  104.79  3.000
 P8M  H15  C10  C11  109.56  3.000
 P8M  H14  C10  C11  109.67  3.000
 P8M  H15  C10  C07  107.68  3.000
 P8M  H14  C10  C07  108.16  3.000
 P8M  C11  C10  C07  116.34  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  Var_01    C30  C31  C32  C33    -5.92  30.0  1
 P8M  Var_02    C31  C32  C33  C29    29.66  30.0  1
 P8M  Var_03    C32  C31  C30  C29   -20.07  30.0  1
 P8M  Var_04    C41  C40  C39  C38   111.17  30.0  1
 P8M  Var_05    N13  C12  C38  C39    93.20  30.0  2
 P8M  Var_06    C12  C38  C39  C40  -163.49  30.0  2
 P8M  Var_07    C11  C10  C07  C06    15.80  30.0  2
 P8M  Var_08    C12  C11  C10  C07   -97.29  30.0  2
 P8M  Var_09    H6   C41  C40  C39   107.95  30.0  1
 P8M  Var_10    C05  C04  S02  N01    64.63  30.0  2
 P8M  Var_11    O19  C17  C16  N15    -6.96  30.0  3
 P8M  Var_12    H16  N01  S02  C04    76.39  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-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  S02  0.020
 P8M  plan-4  C10  0.020
 P8M  plan-4  F42  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

