# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 16:19:29 2021
#   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  68  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_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   0.193  -28.0083  25.0245  -35.6965
 P8V  C08  C  CSP   0   0.145  -27.2747  24.7901  -36.6281
 P8V  C10  C  CR16  0  -0.300  -25.8979  23.3336  -38.0594
 P8V  C13  C  CR6   0   0.066  -25.1796  25.5614  -39.5877
 P8V  C15  C  CR5   0   0.293  -24.8012  26.7346  -40.3832
 P8V  N16  N  N     0  -0.301  -23.5534  26.9228  -40.7412
 P8V  C20  C  CR5   0   0.238  -20.7606  29.6878  -42.8334
 P8V  C21  C  CR15  0  -0.503  -19.9827  28.6472  -42.4331
 P8V  C23  C  C     0   0.496  -20.2260  30.8522  -43.5642
 P8V  C26  C  CR5   0   0.459  -24.7966  28.6016  -41.5882
 P8V  C27  C  CR5   0  -0.238  -25.6357  27.7662  -40.8917
 P8V  C28  C  CH2   0  -0.604  -27.1205  27.8811  -40.7865
 P8V  C29  C  CR6   0   0.117  -27.6412  28.4847  -39.5053
 P8V  C32  C  CR6   0  -0.445  -28.6648  29.5970  -37.1580
 P8V  C33  C  CR6   0   0.663  -27.4440  30.0101  -37.6729
 P8V  C40  C  CH2   0  -0.555  -25.1599  29.8042  -42.3942
 P8V  C41  C  CH1   0  -0.232  -25.5366  29.4456  -43.8169
 P8V  C42  C  CH2   0  -0.488  -24.5137  29.4334  -44.9107
 P8V  C43  C  CH2   0  -0.494  -25.5551  30.5123  -44.8665
 P8V  C02  C  CR5   0  -0.166  -30.4555  25.2618  -32.7130
 P8V  C03  C  CR15  0  -0.209  -30.0406  26.5264  -33.0205
 P8V  C04  C  CR15  0  -0.203  -29.1305  26.5749  -34.1018
 P8V  C05  C  CR5   0  -0.440  -28.8540  25.3363  -34.6191
 P8V  C09  C  CR6   0  -0.081  -26.4048  24.5943  -37.7342
 P8V  C11  C  CR16  0  -0.235  -25.0339  23.1971  -39.1347
 P8V  C12  C  CR16  0  -0.289  -24.6714  24.2988  -39.8958
 P8V  C14  C  CR16  0  -0.349  -26.0384  25.6999  -38.5052
 P8V  C18  C  CR5   0   0.320  -22.3181  28.4835  -41.9143
 P8V  C30  C  CR16  0  -0.301  -28.8661  28.0636  -38.9941
 P8V  C31  C  CR16  0  -0.204  -29.3755  28.6111  -37.8304
 P8V  C34  C  CR16  0  -0.434  -26.9272  29.4700  -38.8308
 P8V  F35  F  F     0  -0.289  -26.7506  30.9548  -37.0395
 P8V  N17  N  NR5   0  -0.450  -23.5506  28.0502  -41.4642
 P8V  N19  N  N     0  -0.415  -22.0888  29.5859  -42.5271
 P8V  N37  N  NC2   0  -0.882  -29.4864  31.8499  -36.0353
 P8V  O24  O  OH1   0  -0.579  -21.1679  31.7168  -43.8954
 P8V  O25  O  O     0  -0.434  -19.0551  30.9825  -43.8276
 P8V  O38  O  OS    0  -0.660  -28.2481  30.2175  -34.6278
 P8V  O39  O  OS    0  -0.639  -30.5488  29.5904  -35.3738
 P8V  S06  S  S2    0   0.227  -29.7253  24.1080  -33.7622
 P8V  S22  S  S2    0   0.292  -20.9360  27.4720  -41.6386
 P8V  S36  S  S     0   1.376  -29.2880  30.2644  -35.6445
 P8V  H1   H  HCR6  0   0.265  -26.1766  22.4710  -37.4691
 P8V  H2   H  HCR5  0   0.327  -18.9204  28.5152  -42.5644
 P8V  H3   H  HCH2  0   0.295  -27.4992  28.4819  -41.6186
 P8V  H4   H  HCH2  0   0.283  -27.5712  26.8951  -40.9193
 P8V  H5   H  HCH2  0   0.285  -24.3542  30.5368  -42.3897
 P8V  H6   H  HCH2  0   0.265  -26.0162  30.2793  -41.9079
 P8V  H7   H  HCH1  0   0.259  -26.3199  28.6975  -43.8928
 P8V  H8   H  HCH2  0   0.248  -24.5945  28.6709  -45.6744
 P8V  H9   H  HCH2  0   0.256  -23.4998  29.7094  -44.6554
 P8V  H10  H  HCH2  0   0.244  -25.2372  31.5075  -44.5794
 P8V  H11  H  HCH2  0   0.251  -26.3525  30.4947  -45.5978
 P8V  H12  H  HCH3  0   0.259  -32.2322  24.2627  -32.0324
 P8V  H13  H  HCH3  0   0.260  -30.8936  24.2114  -30.8934
 P8V  H14  H  HCH3  0   0.259  -31.7917  25.7097  -31.1263
 P8V  H15  H  HCR5  0   0.267  -30.3789  27.4010  -32.4825
 P8V  H16  H  HCR5  0   0.248  -28.6838  27.4814  -34.4808
 P8V  H17  H  HCR6  0   0.269  -24.6409  22.2204  -39.3836
 P8V  H18  H  HCR6  0   0.262  -24.0037  24.1784  -40.7388
 P8V  H19  H  HCR6  0   0.263  -26.4139  26.6745  -38.2267
 P8V  H20  H  HCR6  0   0.272  -29.4265  27.2908  -39.5037
 P8V  H21  H  HCR6  0   0.293  -30.3253  28.2685  -37.4449
 P8V  H22  H  HCR6  0   0.286  -25.9620  29.8082  -39.1878
 P8V  H23  H  HNC2  0   0.421  -30.3426  32.0313  -36.5483
 P8V  H24  H  HNC2  0   0.423  -29.4144  32.4534  -35.2223
 P8V  H25  H  HOH1  0   0.490  -20.7755  32.4624  -44.3742
 P8V  C01  C  CH3   0  -0.713  -31.3926  24.8348  -31.6364

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  double    1.207  0.020  1.207
 P8V  C43  C42  single    1.500  0.020  1.500
 P8V  C43  C41  single    1.497  0.020  1.497
 P8V  C42  C41  single    1.498  0.020  1.498
 P8V  C23  O24  single    1.321  0.020  1.321
 P8V  C23  C20  single    1.475  0.020  1.475
 P8V  C41  C40  single    1.515  0.020  1.515
 P8V  C21  C20  aromatic  1.360  0.020  1.360
 P8V  C21  S22  aromatic  1.709  0.020  1.709
 P8V  C20  N19  aromatic  1.367  0.020  1.367
 P8V  N19  C18  aromatic  1.282  0.020  1.282
 P8V  S22  C18  aromatic  1.735  0.020  1.735
 P8V  C40  C26  single    1.493  0.020  1.493
 P8V  C18  N17  single    1.382  0.020  1.382
 P8V  C26  N17  aromatic  1.368  0.020  1.368
 P8V  C26  C27  aromatic  1.374  0.020  1.374
 P8V  N17  N16  aromatic  1.339  0.020  1.339
 P8V  C27  C28  single    1.493  0.020  1.493
 P8V  C27  C15  aromatic  1.421  0.020  1.421
 P8V  N16  C15  aromatic  1.312  0.020  1.312
 P8V  C28  C29  single    1.509  0.020  1.509
 P8V  C15  C13  single    1.467  0.020  1.467
 P8V  C13  C12  aromatic  1.395  0.020  1.395
 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  1.378  0.020  1.378
 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  1.389  0.020  1.389
 P8V  C32  S36  single    1.768  0.020  1.768
 P8V  C08  C07  triple    1.209  0.020  1.209
 P8V  C07  C05  single    1.405  0.020  1.405
 P8V  N37  S36  single    1.645  0.020  1.645
 P8V  C05  C04  aromatic  1.370  0.020  1.370
 P8V  C05  S06  aromatic  1.733  0.020  1.733
 P8V  S36  O39  double    1.455  0.020  1.455
 P8V  S36  O38  double    1.455  0.020  1.455
 P8V  C04  C03  aromatic  1.414  0.020  1.414
 P8V  S06  C02  aromatic  1.722  0.020  1.722
 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
 P8V  O24  H25  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
 P8V  C05  C07  C08  180.00  3.000
 P8V  C09  C08  C07  180.00  3.000
 P8V  H1   C10  C11  120.36  3.000
 P8V  H1   C10  C09  119.93  3.000
 P8V  C11  C10  C09  119.71  3.000
 P8V  C14  C13  C12  119.18  3.000
 P8V  C14  C13  C15  120.16  3.000
 P8V  C12  C13  C15  120.66  3.000
 P8V  C27  C15  N16  110.91  3.000
 P8V  N16  C15  C13  120.54  3.000
 P8V  C27  C15  C13  128.54  3.000
 P8V  N17  N16  C15  105.67  3.000
 P8V  N19  C20  C23  121.47  3.000
 P8V  N19  C20  C21  115.66  3.000
 P8V  C23  C20  C21  122.87  3.000
 P8V  H2   C21  S22  121.46  3.000
 P8V  H2   C21  C20  128.42  3.000
 P8V  S22  C21  C20  110.12  3.000
 P8V  O25  C23  O24  124.50  3.000
 P8V  O24  C23  C20  112.49  3.000
 P8V  O25  C23  C20  123.01  3.000
 P8V  N17  C26  C40  126.53  3.000
 P8V  N17  C26  C27  105.38  3.000
 P8V  C40  C26  C27  127.96  3.000
 P8V  C28  C27  C26  126.61  3.000
 P8V  C28  C27  C15  127.94  3.000
 P8V  C26  C27  C15  105.32  3.000
 P8V  H4   C28  H3   105.09  3.000
 P8V  H4   C28  C29  108.78  3.000
 P8V  H3   C28  C29  107.86  3.000
 P8V  H4   C28  C27  109.41  3.000
 P8V  H3   C28  C27  109.45  3.000
 P8V  C29  C28  C27  115.71  3.000
 P8V  C34  C29  C30  119.18  3.000
 P8V  C30  C29  C28  119.63  3.000
 P8V  C34  C29  C28  121.19  3.000
 P8V  S36  C32  C31  120.14  3.000
 P8V  S36  C32  C33  121.02  3.000
 P8V  C31  C32  C33  118.80  3.000
 P8V  F35  C33  C34  118.83  3.000
 P8V  F35  C33  C32  119.51  3.000
 P8V  C34  C33  C32  121.66  3.000
 P8V  H6   C40  H5   106.58  3.000
 P8V  H6   C40  C41  109.01  3.000
 P8V  H5   C40  C41  110.31  3.000
 P8V  H6   C40  C26  107.49  3.000
 P8V  H5   C40  C26  111.08  3.000
 P8V  C41  C40  C26  112.14  3.000
 P8V  H7   C41  C43  115.67  3.000
 P8V  H7   C41  C42  115.86  3.000
 P8V  C43  C41  C42   60.14  3.000
 P8V  H7   C41  C40  114.09  3.000
 P8V  C42  C41  C40  121.20  3.000
 P8V  C43  C41  C40  119.54  3.000
 P8V  H9   C42  H8   114.61  3.000
 P8V  H9   C42  C43  117.42  3.000
 P8V  H8   C42  C43  118.40  3.000
 P8V  H9   C42  C41  117.77  3.000
 P8V  H8   C42  C41  118.04  3.000
 P8V  C43  C42  C41   59.90  3.000
 P8V  H11  C43  H10  114.22  3.000
 P8V  H11  C43  C42  118.69  3.000
 P8V  H10  C43  C42  117.69  3.000
 P8V  H11  C43  C41  118.13  3.000
 P8V  H10  C43  C41  117.73  3.000
 P8V  C42  C43  C41   59.97  3.000
 P8V  S06  C02  C03  110.76  3.000
 P8V  C03  C02  C01  128.24  3.000
 P8V  S06  C02  C01  121.00  3.000
 P8V  H15  C03  C04  123.65  3.000
 P8V  H15  C03  C02  122.82  3.000
 P8V  C04  C03  C02  113.53  3.000
 P8V  H16  C04  C05  122.89  3.000
 P8V  H16  C04  C03  124.30  3.000
 P8V  C05  C04  C03  112.80  3.000
 P8V  S06  C05  C04  110.64  3.000
 P8V  S06  C05  C07  121.65  3.000
 P8V  C04  C05  C07  127.70  3.000
 P8V  C14  C09  C10  119.38  3.000
 P8V  C10  C09  C08  121.85  3.000
 P8V  C14  C09  C08  118.77  3.000
 P8V  H17  C11  C12  119.73  3.000
 P8V  H17  C11  C10  119.59  3.000
 P8V  C12  C11  C10  120.68  3.000
 P8V  H18  C12  C11  120.02  3.000
 P8V  H18  C12  C13  119.82  3.000
 P8V  C11  C12  C13  120.15  3.000
 P8V  H19  C14  C09  118.71  3.000
 P8V  H19  C14  C13  120.36  3.000
 P8V  C09  C14  C13  120.90  3.000
 P8V  S22  C18  N19  115.78  3.000
 P8V  S22  C18  N17  118.43  3.000
 P8V  N19  C18  N17  125.79  3.000
 P8V  H20  C30  C31  119.22  3.000
 P8V  H20  C30  C29  119.91  3.000
 P8V  C31  C30  C29  120.87  3.000
 P8V  H21  C31  C30  119.88  3.000
 P8V  H21  C31  C32  120.13  3.000
 P8V  C30  C31  C32  119.99  3.000
 P8V  H22  C34  C33  119.25  3.000
 P8V  H22  C34  C29  121.23  3.000
 P8V  C33  C34  C29  119.50  3.000
 P8V  C18  N17  C26  131.03  3.000
 P8V  C26  N17  N16  112.72  3.000
 P8V  C18  N17  N16  116.21  3.000
 P8V  C18  N19  C20  110.18  3.000
 P8V  H24  N37  H23  111.01  3.000
 P8V  H24  N37  S36  111.98  3.000
 P8V  H23  N37  S36  113.22  3.000
 P8V  H25  O24  C23  109.81  3.000
 P8V  C05  S06  C02   92.27  3.000
 P8V  C18  S22  C21   88.26  3.000
 P8V  O39  S36  O38  118.32  3.000
 P8V  O38  S36  N37  106.46  3.000
 P8V  O39  S36  N37  112.72  3.000
 P8V  O38  S36  C32  109.52  3.000
 P8V  O39  S36  C32  106.85  3.000
 P8V  N37  S36  C32  101.71  3.000
 P8V  H14  C01  H13  107.93  3.000
 P8V  H14  C01  H12  108.03  3.000
 P8V  H13  C01  H12  107.44  3.000
 P8V  H14  C01  C02  109.81  3.000
 P8V  H13  C01  C02  111.61  3.000
 P8V  H12  C01  C02  111.85  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  CONST_74  H25  O24  C23  C20   180.00   0.0  0
 P8V  Var_01    C29  C28  C27  C15    83.75  30.0  2
 P8V  Var_02    C43  C41  C40  C26  -162.88  30.0  1
 P8V  Var_03    C41  C40  C26  C27   -85.95  30.0  2
 P8V  Var_04    C34  C29  C28  C27    33.01  30.0  2
 P8V  Var_05    C42  C43  C41  C40   111.17  30.0  1
 P8V  Var_06    H8   C42  C43  C41   107.71  30.0  1
 P8V  Var_07    O25  C23  C20  C21    -2.06  30.0  3
 P8V  Var_08    N37  S36  C32  C33    63.56  30.0  2
 P8V  Var_09    H12  C01  C02  C03   123.98  30.0  2
 P8V  Var_10    H23  N37  S36  C32    80.53  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
 P8V  plan-6  H25  0.020

