# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:02:23 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O
#
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
 P8V  P8V  '2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid'  ligand  67  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_P8V
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
 P8V  C07  C  CSP    0   0.182  -28.1125  25.0354  -35.7066
 P8V  C08  C  CSP    0   0.150  -27.3201  24.8467  -36.6000
 P8V  C10  C  CR16   0  -0.301  -25.8194  23.4169  -37.9186
 P8V  C13  C  CR6    0   0.069  -25.1458  25.6174  -39.5096
 P8V  C15  C  CR5    0   0.298  -24.7810  26.7695  -40.3410
 P8V  N16  N  N      0  -0.308  -23.5389  26.9247  -40.7392
 P8V  C20  C  CR5    0   0.184  -20.7445  29.5897  -43.0043
 P8V  C21  C  CR15   0  -0.540  -19.9731  28.5699  -42.5445
 P8V  C23  C  C      0   0.367  -20.2240  30.7494  -43.8351
 P8V  C26  C  CR5    0   0.459  -24.7680  28.6020  -41.5964
 P8V  C27  C  CR5    0  -0.244  -25.6072  27.8035  -40.8541
 P8V  C28  C  CH2    0  -0.602  -27.0835  27.9665  -40.7036
 P8V  C29  C  CR6    0   0.105  -27.5444  28.6178  -39.4224
 P8V  C32  C  CR6    0  -0.442  -28.4479  29.7803  -37.0478
 P8V  C33  C  CR6    0   0.661  -27.1923  30.0769  -37.5587
 P8V  C40  C  CH2    0  -0.552  -25.1280  29.7997  -42.4114
 P8V  C41  C  CH1    0  -0.232  -25.6114  29.4263  -43.7969
 P8V  C42  C  CH2    0  -0.486  -24.6594  29.3493  -44.9499
 P8V  C43  C  CH2    0  -0.492  -25.6529  30.4705  -44.8681
 P8V  C02  C  CR5    0  -0.164  -30.6919  24.9822  -32.8285
 P8V  C03  C  CR15   0  -0.210  -30.4663  26.2873  -33.1639
 P8V  C04  C  CR15   0  -0.212  -29.5297  26.4488  -34.2116
 P8V  C05  C  CR5    0  -0.438  -29.0401  25.2551  -34.6744
 P8V  C09  C  CR6    0  -0.079  -26.3949  24.6643  -37.6634
 P8V  C11  C  CR16   0  -0.232  -24.9106  23.2802  -38.9560
 P8V  C12  C  CR16   0  -0.291  -24.5726  24.3668  -39.7482
 P8V  C14  C  CR16   0  -0.358  -26.0485  25.7562  -38.4626
 P8V  C18  C  CR5    0   0.305  -22.2977  28.4276  -41.9893
 P8V  C30  C  CR16   0  -0.295  -28.8083  28.3178  -38.9182
 P8V  C31  C  CR16   0  -0.211  -29.2580  28.8906  -37.7427
 P8V  C34  C  CR16   0  -0.433  -26.7359  29.5137  -38.7313
 P8V  F35  F  F      0  -0.289  -26.3986  30.9251  -36.9066
 P8V  N17  N  NR5    0  -0.441  -23.5319  28.0287  -41.4936
 P8V  N19  N  N      0  -0.423  -22.0729  29.4898  -42.6713
 P8V  N37  N  NC2    0  -0.882  -29.0726  32.0756  -35.8943
 P8V  O24  O  OC    -1  -0.583  -21.0725  31.5569  -44.2475
 P8V  O25  O  O      0  -0.585  -18.9931  30.7603  -44.0192
 P8V  O38  O  OS     0  -0.654  -27.9731  30.3284  -34.5042
 P8V  O39  O  OS     0  -0.642  -30.3183  29.9048  -35.2520
 P8V  S06  S  S2     0   0.227  -29.7437  23.9304  -33.8068
 P8V  S22  S  S2     0   0.237  -20.9181  27.4333  -41.6695
 P8V  S36  S  S      0   1.375  -29.0040  30.4729  -35.5182
 P8V  H1   H  HCR6   0   0.262  -26.0822  22.5655  -37.3053
 P8V  H2   H  HCR5   0   0.298  -18.9125  28.4283  -42.6740
 P8V  H3   H  HCH2   0   0.297  -27.4750  28.5545  -41.5391
 P8V  H4   H  HCH2   0   0.282  -27.5686  26.9911  -40.7901
 P8V  H5   H  HCH2   0   0.279  -24.2871  30.4878  -42.4821
 P8V  H6   H  HCH2   0   0.265  -25.9249  30.3309  -41.8847
 P8V  H7   H  HCH1   0   0.259  -26.4282  28.7111  -43.8063
 P8V  H8   H  HCH2   0   0.245  -24.8169  28.5769  -45.6919
 P8V  H9   H  HCH2   0   0.251  -23.6210  29.5880  -44.7625
 P8V  H10  H  HCH2   0   0.243  -25.2798  31.4585  -44.6259
 P8V  H11  H  HCH2   0   0.248  -26.4933  30.4690  -45.5501
 P8V  H12  H  HCH3   0   0.258  -31.0666  23.8633  -31.0337
 P8V  H13  H  HCH3   0   0.260  -32.1109  25.2629  -31.2756
 P8V  H14  H  HCH3   0   0.258  -32.3697  23.7916  -32.2119
 P8V  H15  H  HCR5   0   0.267  -30.9623  27.1117  -32.6706
 P8V  H16  H  HCR5   0   0.262  -29.2233  27.4039  -34.6116
 P8V  H17  H  HCR6   0   0.265  -24.4647  22.3142  -39.1522
 P8V  H18  H  HCR6   0   0.259  -23.8707  24.2428  -40.5624
 P8V  H19  H  HCR6   0   0.267  -26.4769  26.7212  -38.2332
 P8V  H20  H  HCR6   0   0.271  -29.4438  27.6151  -39.4419
 P8V  H21  H  HCR6   0   0.292  -30.2379  28.6394  -37.3610
 P8V  H22  H  HCR6   0   0.289  -25.7429  29.7612  -39.0861
 P8V  H23  H  HNC2   0   0.418  -29.8954  32.3211  -36.4357
 P8V  H24  H  HNC2   0   0.421  -28.9941  32.6617  -35.0687
 P8V  C01  C  CH3    0  -0.713  -31.6068  24.4426  -31.7834

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
 P8V  O25  C23  deloc     1.245  0.020  1.245
 P8V  C43  C42  single    1.500  0.020  1.500
 P8V  C43  C41  single    1.497  0.020  1.497
 P8V  C42  C41  single    1.497  0.020  1.497
 P8V  C23  O24  deloc     1.242  0.020  1.242
 P8V  C23  C20  single    1.519  0.020  1.519
 P8V  C41  C40  single    1.514  0.020  1.514
 P8V  C21  C20  aromatic  1.359  0.020  1.359
 P8V  C21  S22  aromatic  1.718  0.020  1.718
 P8V  C20  N19  aromatic  1.373  0.020  1.373
 P8V  N19  C18  aromatic  1.282  0.020  1.282
 P8V  S22  C18  aromatic  1.730  0.020  1.730
 P8V  C40  C26  single    1.493  0.020  1.493
 P8V  C18  N17  single    1.389  0.020  1.389
 P8V  C26  N17  aromatic  1.366  0.020  1.366
 P8V  C26  C27  aromatic  1.376  0.020  1.376
 P8V  N17  N16  aromatic  1.337  0.020  1.337
 P8V  C27  C28  single    1.493  0.020  1.493
 P8V  C27  C15  aromatic  1.420  0.020  1.420
 P8V  N16  C15  aromatic  1.314  0.020  1.314
 P8V  C28  C29  single    1.509  0.020  1.509
 P8V  C15  C13  single    1.467  0.020  1.467
 P8V  C13  C12  aromatic  1.396  0.020  1.396
 P8V  C13  C14  aromatic  1.389  0.020  1.389
 P8V  C29  C34  aromatic  1.391  0.020  1.391
 P8V  C29  C30  aromatic  1.393  0.020  1.393
 P8V  C12  C11  aromatic  1.387  0.020  1.387
 P8V  C34  C33  aromatic  1.379  0.020  1.379
 P8V  C30  C31  aromatic  1.383  0.020  1.383
 P8V  C14  C09  aromatic  1.397  0.020  1.397
 P8V  C11  C10  aromatic  1.386  0.020  1.386
 P8V  C33  F35  single    1.332  0.020  1.332
 P8V  C33  C32  aromatic  1.388  0.020  1.388
 P8V  C09  C10  aromatic  1.397  0.020  1.397
 P8V  C09  C08  single    1.421  0.020  1.421
 P8V  C31  C32  aromatic  1.390  0.020  1.390
 P8V  C32  S36  single    1.769  0.020  1.769
 P8V  C08  C07  triple    1.209  0.020  1.209
 P8V  C07  C05  single    1.405  0.020  1.405
 P8V  N37  S36  single    1.648  0.020  1.648
 P8V  C05  C04  aromatic  1.371  0.020  1.371
 P8V  C05  S06  aromatic  1.733  0.020  1.733
 P8V  S36  O39  double    1.456  0.020  1.456
 P8V  S36  O38  double    1.453  0.020  1.453
 P8V  C04  C03  aromatic  1.415  0.020  1.415
 P8V  S06  C02  aromatic  1.721  0.020  1.721
 P8V  C03  C02  aromatic  1.366  0.020  1.366
 P8V  C02  C01  single    1.490  0.020  1.490
 P8V  C10  H1   single    0.930  0.020  1.080
 P8V  C21  H2   single    0.930  0.020  1.080
 P8V  C28  H3   single    0.970  0.020  1.090
 P8V  C28  H4   single    0.970  0.020  1.090
 P8V  C40  H5   single    0.970  0.020  1.090
 P8V  C40  H6   single    0.970  0.020  1.090
 P8V  C41  H7   single    0.970  0.020  1.090
 P8V  C42  H8   single    0.970  0.020  1.090
 P8V  C42  H9   single    0.970  0.020  1.090
 P8V  C43  H10  single    0.970  0.020  1.090
 P8V  C43  H11  single    0.970  0.020  1.090
 P8V  C01  H12  single    0.970  0.020  1.090
 P8V  C01  H13  single    0.970  0.020  1.090
 P8V  C01  H14  single    0.970  0.020  1.090
 P8V  C03  H15  single    0.930  0.020  1.080
 P8V  C04  H16  single    0.930  0.020  1.080
 P8V  C11  H17  single    0.930  0.020  1.080
 P8V  C12  H18  single    0.930  0.020  1.080
 P8V  C14  H19  single    0.930  0.020  1.080
 P8V  C30  H20  single    0.930  0.020  1.080
 P8V  C31  H21  single    0.930  0.020  1.080
 P8V  C34  H22  single    0.930  0.020  1.080
 P8V  N37  H23  single    0.890  0.020  1.040
 P8V  N37  H24  single    0.890  0.020  1.040

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
 P8V  C05  C07  C08  180.00  3.000
 P8V  C09  C08  C07  180.00  3.000
 P8V  H1   C10  C11  120.40  3.000
 P8V  H1   C10  C09  119.93  3.000
 P8V  C11  C10  C09  119.67  3.000
 P8V  C14  C13  C12  119.01  3.000
 P8V  C14  C13  C15  120.68  3.000
 P8V  C12  C13  C15  120.30  3.000
 P8V  C27  C15  N16  110.78  3.000
 P8V  N16  C15  C13  119.99  3.000
 P8V  C27  C15  C13  129.22  3.000
 P8V  N17  N16  C15  105.88  3.000
 P8V  N19  C20  C23  121.32  3.000
 P8V  N19  C20  C21  114.37  3.000
 P8V  C23  C20  C21  124.31  3.000
 P8V  H2   C21  S22  121.04  3.000
 P8V  H2   C21  C20  128.07  3.000
 P8V  S22  C21  C20  110.89  3.000
 P8V  O25  C23  O24  128.38  3.000
 P8V  O24  C23  C20  116.37  3.000
 P8V  O25  C23  C20  115.25  3.000
 P8V  N17  C26  C40  126.57  3.000
 P8V  N17  C26  C27  105.53  3.000
 P8V  C40  C26  C27  127.81  3.000
 P8V  C28  C27  C26  126.46  3.000
 P8V  C28  C27  C15  128.22  3.000
 P8V  C26  C27  C15  105.23  3.000
 P8V  H4   C28  H3   105.09  3.000
 P8V  H4   C28  C29  108.46  3.000
 P8V  H3   C28  C29  107.88  3.000
 P8V  H4   C28  C27  109.48  3.000
 P8V  H3   C28  C27  109.61  3.000
 P8V  C29  C28  C27  115.77  3.000
 P8V  C34  C29  C30  119.09  3.000
 P8V  C30  C29  C28  119.42  3.000
 P8V  C34  C29  C28  121.49  3.000
 P8V  S36  C32  C31  119.99  3.000
 P8V  S36  C32  C33  121.28  3.000
 P8V  C31  C32  C33  118.70  3.000
 P8V  F35  C33  C34  118.64  3.000
 P8V  F35  C33  C32  119.67  3.000
 P8V  C34  C33  C32  121.70  3.000
 P8V  H6   C40  H5   106.70  3.000
 P8V  H6   C40  C41  109.15  3.000
 P8V  H5   C40  C41  110.05  3.000
 P8V  H6   C40  C26  107.62  3.000
 P8V  H5   C40  C26  110.87  3.000
 P8V  C41  C40  C26  112.25  3.000
 P8V  H7   C41  C43  115.63  3.000
 P8V  H7   C41  C42  115.96  3.000
 P8V  C43  C41  C42   60.15  3.000
 P8V  H7   C41  C40  114.24  3.000
 P8V  C42  C41  C40  120.96  3.000
 P8V  C43  C41  C40  119.46  3.000
 P8V  H9   C42  H8   114.57  3.000
 P8V  H9   C42  C43  117.47  3.000
 P8V  H8   C42  C43  118.31  3.000
 P8V  H9   C42  C41  117.75  3.000
 P8V  H8   C42  C41  118.17  3.000
 P8V  C43  C42  C41   59.90  3.000
 P8V  H11  C43  H10  114.18  3.000
 P8V  H11  C43  C42  118.61  3.000
 P8V  H10  C43  C42  117.75  3.000
 P8V  H11  C43  C41  118.14  3.000
 P8V  H10  C43  C41  117.81  3.000
 P8V  C42  C43  C41   59.94  3.000
 P8V  S06  C02  C03  110.69  3.000
 P8V  C03  C02  C01  128.28  3.000
 P8V  S06  C02  C01  121.04  3.000
 P8V  H15  C03  C04  123.68  3.000
 P8V  H15  C03  C02  122.73  3.000
 P8V  C04  C03  C02  113.59  3.000
 P8V  H16  C04  C05  122.95  3.000
 P8V  H16  C04  C03  124.28  3.000
 P8V  C05  C04  C03  112.77  3.000
 P8V  S06  C05  C04  110.59  3.000
 P8V  S06  C05  C07  121.09  3.000
 P8V  C04  C05  C07  128.32  3.000
 P8V  C14  C09  C10  119.42  3.000
 P8V  C10  C09  C08  121.29  3.000
 P8V  C14  C09  C08  119.29  3.000
 P8V  H17  C11  C12  119.71  3.000
 P8V  H17  C11  C10  119.62  3.000
 P8V  C12  C11  C10  120.68  3.000
 P8V  H18  C12  C11  119.88  3.000
 P8V  H18  C12  C13  119.83  3.000
 P8V  C11  C12  C13  120.28  3.000
 P8V  H19  C14  C09  118.58  3.000
 P8V  H19  C14  C13  120.45  3.000
 P8V  C09  C14  C13  120.95  3.000
 P8V  S22  C18  N19  115.76  3.000
 P8V  S22  C18  N17  118.53  3.000
 P8V  N19  C18  N17  125.71  3.000
 P8V  H20  C30  C31  119.29  3.000
 P8V  H20  C30  C29  119.81  3.000
 P8V  C31  C30  C29  120.89  3.000
 P8V  H21  C31  C30  119.91  3.000
 P8V  H21  C31  C32  120.04  3.000
 P8V  C30  C31  C32  120.05  3.000
 P8V  H22  C34  C33  119.26  3.000
 P8V  H22  C34  C29  121.16  3.000
 P8V  C33  C34  C29  119.57  3.000
 P8V  C18  N17  C26  131.05  3.000
 P8V  C26  N17  N16  112.58  3.000
 P8V  C18  N17  N16  116.31  3.000
 P8V  C18  N19  C20  111.03  3.000
 P8V  H24  N37  H23  110.89  3.000
 P8V  H24  N37  S36  111.88  3.000
 P8V  H23  N37  S36  113.00  3.000
 P8V  C05  S06  C02   92.35  3.000
 P8V  C18  S22  C21   87.95  3.000
 P8V  O39  S36  O38  118.29  3.000
 P8V  O38  S36  N37  106.59  3.000
 P8V  O39  S36  N37  112.56  3.000
 P8V  O38  S36  C32  109.96  3.000
 P8V  O39  S36  C32  106.80  3.000
 P8V  N37  S36  C32  101.34  3.000
 P8V  H14  C01  H13  108.00  3.000
 P8V  H14  C01  H12  107.42  3.000
 P8V  H13  C01  H12  108.00  3.000
 P8V  H14  C01  C02  111.72  3.000
 P8V  H13  C01  C02  109.80  3.000
 P8V  H12  C01  C02  111.74  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
 P8V  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 P8V  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 P8V  CONST_03  C26  C27  C15  C13   180.00   0.0  0
 P8V  CONST_04  N17  N16  C15  C13   180.00   0.0  0
 P8V  CONST_05  N17  C26  C27  C15     0.00   0.0  0
 P8V  CONST_06  C18  N17  N16  C15   180.00   0.0  0
 P8V  CONST_07  C26  N17  N16  C15     0.00   0.0  0
 P8V  CONST_08  C11  C12  C13  C15   180.00   0.0  0
 P8V  CONST_09  C09  C14  C13  C15   180.00   0.0  0
 P8V  CONST_10  N19  C18  N17  N16   180.00   0.0  0
 P8V  CONST_11  S22  C18  N17  N16     0.00   0.0  0
 P8V  CONST_12  C27  C26  N17  N16     0.00   0.0  0
 P8V  CONST_13  C26  C27  C15  N16     0.00   0.0  0
 P8V  CONST_16  C18  S22  C21  C20     0.00   0.0  0
 P8V  CONST_17  S22  C18  N19  C20     0.00   0.0  0
 P8V  CONST_18  N17  C18  N19  C20   180.00   0.0  0
 P8V  CONST_19  C18  N19  C20  C21     0.00   0.0  0
 P8V  CONST_20  N19  C18  S22  C21     0.00   0.0  0
 P8V  CONST_21  N17  C18  S22  C21   180.00   0.0  0
 P8V  CONST_22  N19  C18  N17  C26     0.00   0.0  0
 P8V  CONST_23  S22  C18  N17  C26   180.00   0.0  0
 P8V  CONST_24  C18  N17  C26  C27   180.00   0.0  0
 P8V  CONST_25  N17  N16  C15  C27     0.00   0.0  0
 P8V  CONST_28  C32  C33  C34  C29     0.00   0.0  0
 P8V  CONST_29  C32  C31  C30  C29     0.00   0.0  0
 P8V  CONST_30  C30  C29  C34  C33     0.00   0.0  0
 P8V  CONST_31  C30  C31  C32  C33     0.00   0.0  0
 P8V  CONST_32  C04  C05  S06  C02     0.00   0.0  0
 P8V  CONST_33  C05  C04  C03  C02     0.00   0.0  0
 P8V  CONST_34  S06  C05  C04  C03     0.00   0.0  0
 P8V  CONST_35  C05  S06  C02  C03     0.00   0.0  0
 P8V  CONST_36  S06  C02  C03  C04     0.00   0.0  0
 P8V  CONST_37  C12  C13  C14  C09     0.00   0.0  0
 P8V  CONST_38  C12  C11  C10  C09     0.00   0.0  0
 P8V  CONST_39  C14  C13  C12  C11     0.00   0.0  0
 P8V  CONST_40  C14  C09  C10  C11     0.00   0.0  0
 P8V  CONST_41  C34  C29  C30  C31     0.00   0.0  0
 P8V  CONST_42  C34  C33  C32  C31     0.00   0.0  0
 P8V  CONST_43  S22  C21  C20  N19     0.00   0.0  0
 P8V  CONST_44  C03  C04  C05  C07   180.00   0.0  0
 P8V  CONST_45  C02  S06  C05  C07   180.00   0.0  0
 P8V  CONST_46  C13  C14  C09  C08   180.00   0.0  0
 P8V  CONST_47  C11  C10  C09  C08   180.00   0.0  0
 P8V  CONST_48  C28  C27  C15  C13     0.00   0.0  0
 P8V  CONST_49  C40  C26  C27  C15   180.00   0.0  0
 P8V  CONST_50  C40  C26  N17  N16   180.00   0.0  0
 P8V  CONST_51  C28  C27  C15  N16   180.00   0.0  0
 P8V  CONST_52  S22  C21  C20  C23   180.00   0.0  0
 P8V  CONST_53  C18  N19  C20  C23   180.00   0.0  0
 P8V  CONST_54  N17  C26  C27  C28   180.00   0.0  0
 P8V  CONST_55  C33  C34  C29  C28   180.00   0.0  0
 P8V  CONST_56  C31  C30  C29  C28   180.00   0.0  0
 P8V  CONST_57  F35  C33  C34  C29   180.00   0.0  0
 P8V  CONST_58  C18  N17  C26  C40     0.00   0.0  0
 P8V  CONST_59  C05  S06  C02  C01   180.00   0.0  0
 P8V  CONST_60  C04  C03  C02  C01   180.00   0.0  0
 P8V  CONST_61  S36  C32  C31  C30   180.00   0.0  0
 P8V  CONST_62  F35  C33  C32  C31   180.00   0.0  0
 P8V  CONST_63  S36  C32  C33  C34   180.00   0.0  0
 P8V  CONST_64  H18  C12  C11  C10   180.00   0.0  0
 P8V  CONST_65  H19  C14  C09  C10   180.00   0.0  0
 P8V  CONST_66  H17  C11  C12  C13   180.00   0.0  0
 P8V  CONST_67  H21  C31  C30  C29   180.00   0.0  0
 P8V  CONST_68  H22  C34  C33  C32   180.00   0.0  0
 P8V  CONST_69  H20  C30  C31  C32   180.00   0.0  0
 P8V  CONST_70  H16  C04  C03  C02   180.00   0.0  0
 P8V  CONST_71  H15  C03  C04  C05   180.00   0.0  0
 P8V  CONST_72  H1   C10  C11  C12   180.00   0.0  0
 P8V  CONST_73  H2   C21  S22  C18   180.00   0.0  0
 P8V  Var_01    C29  C28  C27  C15    83.20  30.0  2
 P8V  Var_02    C43  C41  C40  C26  -163.11  30.0  1
 P8V  Var_03    C41  C40  C26  C27   -84.01  30.0  3
 P8V  Var_04    C34  C29  C28  C27    27.45  30.0  2
 P8V  Var_05    C42  C43  C41  C40   110.92  30.0  1
 P8V  Var_06    H8   C42  C43  C41   107.91  30.0  1
 P8V  Var_07    O25  C23  C20  C21    -3.99  30.0  2
 P8V  Var_08    N37  S36  C32  C33    64.83  30.0  2
 P8V  Var_09    H12  C01  C02  C03  -120.03  30.0  2
 P8V  Var_10    H23  N37  S36  C32    77.95  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
 P8V  chir_01  C41  C43  C42  C40  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
 P8V  plan-1  C20  0.020
 P8V  plan-1  C21  0.020
 P8V  plan-1  C23  0.020
 P8V  plan-1  C18  0.020
 P8V  plan-1  N17  0.020
 P8V  plan-1  N19  0.020
 P8V  plan-1  S22  0.020
 P8V  plan-1  H2   0.020
 P8V  plan-2  C13  0.020
 P8V  plan-2  C15  0.020
 P8V  plan-2  N16  0.020
 P8V  plan-2  C26  0.020
 P8V  plan-2  C27  0.020
 P8V  plan-2  C28  0.020
 P8V  plan-2  C40  0.020
 P8V  plan-2  C18  0.020
 P8V  plan-2  N17  0.020
 P8V  plan-3  C07  0.020
 P8V  plan-3  C08  0.020
 P8V  plan-3  C02  0.020
 P8V  plan-3  C03  0.020
 P8V  plan-3  C04  0.020
 P8V  plan-3  C05  0.020
 P8V  plan-3  S06  0.020
 P8V  plan-3  H15  0.020
 P8V  plan-3  H16  0.020
 P8V  plan-3  C01  0.020
 P8V  plan-4  C07  0.020
 P8V  plan-4  C08  0.020
 P8V  plan-4  C10  0.020
 P8V  plan-4  C13  0.020
 P8V  plan-4  C15  0.020
 P8V  plan-4  C09  0.020
 P8V  plan-4  C11  0.020
 P8V  plan-4  C12  0.020
 P8V  plan-4  C14  0.020
 P8V  plan-4  H1   0.020
 P8V  plan-4  H17  0.020
 P8V  plan-4  H18  0.020
 P8V  plan-4  H19  0.020
 P8V  plan-5  C28  0.020
 P8V  plan-5  C29  0.020
 P8V  plan-5  C32  0.020
 P8V  plan-5  C33  0.020
 P8V  plan-5  C30  0.020
 P8V  plan-5  C31  0.020
 P8V  plan-5  C34  0.020
 P8V  plan-5  F35  0.020
 P8V  plan-5  S36  0.020
 P8V  plan-5  H20  0.020
 P8V  plan-5  H21  0.020
 P8V  plan-5  H22  0.020
 P8V  plan-6  C20  0.020
 P8V  plan-6  C23  0.020
 P8V  plan-6  O24  0.020
 P8V  plan-6  O25  0.020

