# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:18:41 2022
#   Inital geometry file: a 230 line input string
#   Ligand name: S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(Cl)cc6)cc1
#
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
 QHV  QHV  S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine  ligand  88  52  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QHV
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
 QHV  N1   N   NH1    0  -0.647  19.5832   97.6311  -19.0549
 QHV  C4   C   CH2    0  -0.626  18.5775  100.0664  -17.2682
 QHV  C5   C   CR6    0   0.117  18.7084  101.3160  -16.4516
 QHV  C6   C   CR16   0  -0.291  17.5820  102.0353  -16.0605
 QHV  C7   C   CR16   0  -0.240  17.7085  103.1842  -15.2919
 QHV  C8   C   CR16   0  -0.264  18.9653  103.6228  -14.8953
 QHV  C10  C   CR16   0  -0.283  19.9644  101.7589  -16.0431
 QHV  C13  C   C      0   0.114  22.7566   99.9561  -19.8606
 QHV  C15  C   C1     0  -0.288  24.2721  100.6913  -18.1305
 QHV  C20  C   CR6    0  -0.103  20.3449   99.3478  -22.9441
 QHV  C21  C   CR16   0  -0.227  21.0889   98.5689  -23.8253
 QHV  C22  C   CR16   0  -0.300  21.3180   99.0070  -25.1182
 QHV  C24  C   C      0   0.116  21.0957  100.7153  -26.9293
 QHV  C26  C   C      0   0.041  20.3739  101.9321  -28.9069
 QHV  C28  C   CR16   0  -0.291  18.0538  102.1591  -29.7446
 QHV  C36  C   CR6    0  -0.053  23.3377  105.9465  -29.7328
 QHV  C35  C   CR16   0  -0.194  22.6578  105.5055  -28.6073
 QHV  C34  C   CR16   0  -0.290  21.4449  104.8552  -28.7630
 QHV  C37  C   CR16   0  -0.197  22.8155  105.7558  -31.0014
 QHV  C38  C   CR16   0  -0.298  21.5974  105.1058  -31.1393
 QHV  C33  C   CR6    0   0.022  20.8989  104.6406  -30.0279
 QHV  C32  C   CR6    0   0.074  19.5926  103.9618  -30.1873
 QHV  C31  C   CR16   0  -0.288  18.5803  104.6097  -30.8951
 QHV  C30  C   CR16   0  -0.249  17.3193  104.0485  -31.0245
 QHV  C29  C   CR16   0  -0.247  17.0521  102.8201  -30.4380
 QHV  C27  C   CR6    0   0.070  19.3299  102.7068  -29.6165
 QHV  C25  C   C1     0  -0.361  20.1369  101.4562  -27.6214
 QHV  C39  C   C1     0  -0.296  21.5922  101.6422  -29.5197
 QHV  C40  C   C1     0  -0.222  22.5503  100.9011  -28.8472
 QHV  C41  C   C1     0  -0.322  22.3104  100.4447  -27.5595
 QHV  C23  C   CR6    0   0.091  20.8317  100.2406  -25.5563
 QHV  C42  C   CR16   0  -0.305  20.0901  101.0132  -24.6611
 QHV  C43  C   CR16   0  -0.244  19.8327  100.5657  -23.3765
 QHV  O    O   O      0  -0.452  18.7911   98.7544  -21.3092
 QHV  N    N   NT     0  -0.574  20.9916   98.4870  -20.7391
 QHV  C12  C   CH2    0  -0.399  22.3628   98.9722  -20.9315
 QHV  C19  C   C1     0  -0.280  21.9987  101.1037  -19.6417
 QHV  C18  C   C1     0  -0.280  22.3709  102.0263  -18.6769
 QHV  C16  C   C      0   0.085  23.5113  101.8337  -17.8986
 QHV  C14  C   C1     0  -0.286  23.8973   99.7631  -19.0931
 QHV  C1   C   C      0   0.745  20.8165   97.7016  -19.5563
 QHV  O3   O   O      0  -0.494  21.7997   97.1826  -19.0595
 QHV  C2   C   CH1    0  -0.196  19.2261   96.6784  -18.0335
 QHV  C11  C   C      0   0.419  18.8442   95.2855  -18.6299
 QHV  O2   O   OC    -1  -0.599  18.4046   94.4650  -17.8027
 QHV  O1   O   O      0  -0.583  19.0362   95.1202  -19.8445
 QHV  C3   C   CH2    0  -0.586  18.1047   97.2435  -17.1726
 QHV  S    S   S2     0  -0.025  18.5664   98.6484  -16.1180
 QHV  C9   C   CR16   0  -0.246  20.0939  102.9060  -15.2723
 QHV  H1   H   HNH1   0   0.415  18.8385   98.0058  -19.6292
 QHV  H2   H   HCH2   0   0.283  19.4071   99.9705  -17.9661
 QHV  H3   H   HCH2   0   0.276  17.6467  100.0645  -17.8379
 QHV  H4   H   HCR6   0   0.250  16.5991  101.6969  -16.3670
 QHV  H5   H   HCR6   0   0.253  16.8243  103.7376  -15.0022
 QHV  H6   H   HCR6   0   0.253  19.0649  104.5188  -14.2964
 QHV  H7   H   HCR6   0   0.254  20.8481  101.2050  -16.3378
 QHV  H8   H   H      0   0.244  25.1678  100.5183  -17.5452
 QHV  H9   H   HCH3   0   0.251  23.3787  102.5714  -15.8864
 QHV  H10  H   HCH3   0   0.244  24.9549  102.8054  -16.6266
 QHV  H11  H   HCH3   0   0.242  23.5946  103.8298  -17.0910
 QHV  H12  H   HCR6   0   0.273  21.4812   97.6095  -23.5104
 QHV  H13  H   HCR6   0   0.262  21.8711   98.3706  -25.7970
 QHV  H14  H   HCR6   0   0.256  17.8519  101.1867  -29.3125
 QHV  H17  H   HCR6   0   0.278  23.3498  106.1026  -31.8756
 QHV  H18  H   HCR6   0   0.263  21.1974  104.9454  -32.1328
 QHV  H19  H   HCR6   0   0.255  18.7799  105.5822  -31.3281
 QHV  H20  H   HCR6   0   0.258  16.5481  104.5740  -31.5724
 QHV  H21  H   HCR6   0   0.258  16.0712  102.3719  -30.5273
 QHV  H22  H   H      0   0.256  19.1829  101.6705  -27.1546
 QHV  H23  H   H      0   0.257  21.7877  101.9909  -30.5256
 QHV  H24  H   H      0   0.258  23.4957  100.6821  -29.3262
 QHV  H25  H   H      0   0.257  23.0827   99.8929  -27.0386
 QHV  H26  H   HCR6   0   0.261  19.7177  101.9844  -24.9610
 QHV  H27  H   HCR6   0   0.266  19.2501  101.1809  -22.7026
 QHV  H28  H   HCH2   0   0.279  23.0579   98.1356  -20.9671
 QHV  H29  H   HCH2   0   0.295  22.4155   99.4652  -21.8977
 QHV  H30  H   H      0   0.249  21.1083  101.2902  -20.2321
 QHV  H31  H   H      0   0.247  21.7637  102.9115  -18.5272
 QHV  H32  H   H      0   0.247  24.5050   98.8793  -19.2474
 QHV  H33  H   HCH1   0   0.254  20.0937   96.5236  -17.3884
 QHV  H35  H   HCH2   0   0.267  17.2384   97.5252  -17.7784
 QHV  H36  H   HCH2   0   0.286  17.7729   96.4707  -16.4812
 QHV  H37  H   HCR6   0   0.255  21.0774  103.2417  -14.9687
 QHV  C17  C   CH3    0  -0.724  23.8835  102.8134  -16.8246
 QHV  C    C   C      0   0.541  19.9759   98.8467  -21.5874
 QHV  H15  H   HCR6   0   0.278  23.0653  105.6688  -27.6188
 QHV  CL   CL  CL     0  -0.130  24.8612  106.7522  -29.5462
 QHV  H16  H   HCR6   0   0.265  20.9148  104.5191  -27.8812

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
 QHV  C30  C29  aromatic  1.387  0.020  1.387
 QHV  C30  C31  aromatic  1.386  0.020  1.386
 QHV  C29  C28  aromatic  1.386  0.020  1.386
 QHV  C31  C32  aromatic  1.395  0.020  1.395
 QHV  C38  C37  aromatic  1.388  0.020  1.388
 QHV  C38  C33  aromatic  1.393  0.020  1.393
 QHV  C28  C27  aromatic  1.395  0.020  1.395
 QHV  C37  C36  aromatic  1.385  0.020  1.385
 QHV  C32  C27  aromatic  1.404  0.020  1.404
 QHV  C32  C33  single    1.481  0.020  1.481
 QHV  C27  C26  single    1.481  0.020  1.481
 QHV  C33  C34  aromatic  1.394  0.020  1.394
 QHV  C39  C26  aromatic  1.394  0.020  1.394
 QHV  C39  C40  aromatic  1.385  0.020  1.385
 QHV  C26  C25  aromatic  1.391  0.020  1.391
 QHV  C36  CL   single    1.734  0.020  1.734
 QHV  C36  C35  aromatic  1.387  0.020  1.387
 QHV  C40  C41  aromatic  1.387  0.020  1.387
 QHV  C34  C35  aromatic  1.385  0.020  1.385
 QHV  C25  C24  aromatic  1.395  0.020  1.395
 QHV  C41  C24  aromatic  1.395  0.020  1.395
 QHV  C24  C23  single    1.477  0.020  1.477
 QHV  C23  C22  aromatic  1.396  0.020  1.396
 QHV  C23  C42  aromatic  1.396  0.020  1.396
 QHV  C22  C21  aromatic  1.384  0.020  1.384
 QHV  C42  C43  aromatic  1.384  0.020  1.384
 QHV  C21  C20  aromatic  1.392  0.020  1.392
 QHV  C43  C20  aromatic  1.390  0.020  1.390
 QHV  C20  C    single    1.493  0.020  1.493
 QHV  C    O    double    1.221  0.020  1.221
 QHV  C    N    single    1.371  0.020  1.371
 QHV  C12  N    single    1.467  0.020  1.467
 QHV  C12  C13  single    1.507  0.020  1.507
 QHV  N    C1   single    1.431  0.020  1.431
 QHV  C13  C19  aromatic  1.393  0.020  1.393
 QHV  C13  C14  aromatic  1.388  0.020  1.388
 QHV  C19  C18  aromatic  1.386  0.020  1.386
 QHV  C14  C15  aromatic  1.389  0.020  1.389
 QHV  C1   N1   single    1.333  0.020  1.333
 QHV  C1   O3   double    1.218  0.020  1.218
 QHV  N1   C2   single    1.442  0.020  1.442
 QHV  O1   C11  deloc     1.241  0.020  1.241
 QHV  C18  C16  aromatic  1.394  0.020  1.394
 QHV  C15  C16  aromatic  1.392  0.020  1.392
 QHV  C16  C17  single    1.501  0.020  1.501
 QHV  C2   C11  single    1.563  0.020  1.563
 QHV  C2   C3   single    1.523  0.020  1.523
 QHV  C11  O2   deloc     1.245  0.020  1.245
 QHV  C3   S    single    1.816  0.020  1.816
 QHV  S    C4   single    1.826  0.020  1.826
 QHV  C4   C5   single    1.498  0.020  1.498
 QHV  C10  C5   aromatic  1.393  0.020  1.393
 QHV  C10  C9   aromatic  1.388  0.020  1.388
 QHV  C5   C6   aromatic  1.392  0.020  1.392
 QHV  C9   C8   aromatic  1.389  0.020  1.389
 QHV  C6   C7   aromatic  1.388  0.020  1.388
 QHV  C8   C7   aromatic  1.389  0.020  1.389
 QHV  N1   H1   single    0.890  0.020  1.040
 QHV  C4   H2   single    0.970  0.020  1.090
 QHV  C4   H3   single    0.970  0.020  1.090
 QHV  C6   H4   single    0.930  0.020  1.080
 QHV  C7   H5   single    0.930  0.020  1.080
 QHV  C8   H6   single    0.930  0.020  1.080
 QHV  C10  H7   single    0.930  0.020  1.080
 QHV  C15  H8   single    0.930  0.020  1.080
 QHV  C17  H9   single    0.970  0.020  1.090
 QHV  C17  H10  single    0.970  0.020  1.090
 QHV  C17  H11  single    0.970  0.020  1.090
 QHV  C21  H12  single    0.930  0.020  1.080
 QHV  C22  H13  single    0.930  0.020  1.080
 QHV  C28  H14  single    0.930  0.020  1.080
 QHV  C35  H15  single    0.930  0.020  1.080
 QHV  C34  H16  single    0.930  0.020  1.080
 QHV  C37  H17  single    0.930  0.020  1.080
 QHV  C38  H18  single    0.930  0.020  1.080
 QHV  C31  H19  single    0.930  0.020  1.080
 QHV  C30  H20  single    0.930  0.020  1.080
 QHV  C29  H21  single    0.930  0.020  1.080
 QHV  C25  H22  single    0.930  0.020  1.080
 QHV  C39  H23  single    0.930  0.020  1.080
 QHV  C40  H24  single    0.930  0.020  1.080
 QHV  C41  H25  single    0.930  0.020  1.080
 QHV  C42  H26  single    0.930  0.020  1.080
 QHV  C43  H27  single    0.930  0.020  1.080
 QHV  C12  H28  single    0.970  0.020  1.090
 QHV  C12  H29  single    0.970  0.020  1.090
 QHV  C19  H30  single    0.930  0.020  1.080
 QHV  C18  H31  single    0.930  0.020  1.080
 QHV  C14  H32  single    0.930  0.020  1.080
 QHV  C2   H33  single    0.970  0.020  1.090
 QHV  C3   H35  single    0.970  0.020  1.090
 QHV  C3   H36  single    0.970  0.020  1.090
 QHV  C9   H37  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
 QHV  H1   N1   C2   117.66  3.000
 QHV  H1   N1   C1   116.59  3.000
 QHV  C2   N1   C1   122.04  3.000
 QHV  H3   C4   H2   108.37  3.000
 QHV  H3   C4   S    108.80  3.000
 QHV  H2   C4   S    109.89  3.000
 QHV  H3   C4   C5   111.13  3.000
 QHV  H2   C4   C5   110.88  3.000
 QHV  S    C4   C5   107.75  3.000
 QHV  C10  C5   C6   118.86  3.000
 QHV  C6   C5   C4   120.88  3.000
 QHV  C10  C5   C4   120.24  3.000
 QHV  H4   C6   C7   119.84  3.000
 QHV  H4   C6   C5   119.53  3.000
 QHV  C7   C6   C5   120.63  3.000
 QHV  H5   C7   C8   120.08  3.000
 QHV  H5   C7   C6   119.80  3.000
 QHV  C8   C7   C6   120.12  3.000
 QHV  H6   C8   C9   120.17  3.000
 QHV  H6   C8   C7   120.17  3.000
 QHV  C9   C8   C7   119.65  3.000
 QHV  H7   C10  C9   119.82  3.000
 QHV  H7   C10  C5   119.53  3.000
 QHV  C9   C10  C5   120.64  3.000
 QHV  C14  C13  C19  118.35  3.000
 QHV  C14  C13  C12  121.13  3.000
 QHV  C19  C13  C12  120.50  3.000
 QHV  H8   C15  C14  119.38  3.000
 QHV  H8   C15  C16  119.52  3.000
 QHV  C14  C15  C16  121.09  3.000
 QHV  C    C20  C43  119.06  3.000
 QHV  C    C20  C21  121.32  3.000
 QHV  C43  C20  C21  119.36  3.000
 QHV  H12  C21  C22  119.47  3.000
 QHV  H12  C21  C20  120.34  3.000
 QHV  C22  C21  C20  120.18  3.000
 QHV  H13  C22  C23  120.03  3.000
 QHV  H13  C22  C21  118.96  3.000
 QHV  C23  C22  C21  121.00  3.000
 QHV  C23  C24  C41  120.89  3.000
 QHV  C23  C24  C25  120.60  3.000
 QHV  C41  C24  C25  118.50  3.000
 QHV  C39  C26  C25  118.94  3.000
 QHV  C25  C26  C27  120.11  3.000
 QHV  C39  C26  C27  120.94  3.000
 QHV  H14  C28  C27  119.12  3.000
 QHV  H14  C28  C29  119.54  3.000
 QHV  C27  C28  C29  121.33  3.000
 QHV  C37  C36  C35  120.98  3.000
 QHV  C35  C36  CL   119.43  3.000
 QHV  C37  C36  CL   119.60  3.000
 QHV  H15  C35  C34  120.23  3.000
 QHV  H15  C35  C36  120.59  3.000
 QHV  C34  C35  C36  119.17  3.000
 QHV  H16  C34  C33  119.96  3.000
 QHV  H16  C34  C35  118.89  3.000
 QHV  C33  C34  C35  121.14  3.000
 QHV  H17  C37  C38  120.24  3.000
 QHV  H17  C37  C36  120.66  3.000
 QHV  C38  C37  C36  119.11  3.000
 QHV  H18  C38  C33  119.83  3.000
 QHV  H18  C38  C37  118.99  3.000
 QHV  C33  C38  C37  121.17  3.000
 QHV  C32  C33  C38  120.64  3.000
 QHV  C32  C33  C34  120.91  3.000
 QHV  C38  C33  C34  118.43  3.000
 QHV  C27  C32  C31  119.07  3.000
 QHV  C27  C32  C33  122.09  3.000
 QHV  C31  C32  C33  118.81  3.000
 QHV  H19  C31  C30  119.59  3.000
 QHV  H19  C31  C32  119.10  3.000
 QHV  C30  C31  C32  121.30  3.000
 QHV  H20  C30  C29  120.45  3.000
 QHV  H20  C30  C31  119.93  3.000
 QHV  C29  C30  C31  119.62  3.000
 QHV  H21  C29  C30  120.43  3.000
 QHV  H21  C29  C28  119.92  3.000
 QHV  C30  C29  C28  119.64  3.000
 QHV  C32  C27  C28  119.02  3.000
 QHV  C32  C27  C26  122.05  3.000
 QHV  C28  C27  C26  118.92  3.000
 QHV  H22  C25  C26  118.71  3.000
 QHV  H22  C25  C24  119.76  3.000
 QHV  C26  C25  C24  121.53  3.000
 QHV  H23  C39  C40  119.90  3.000
 QHV  H23  C39  C26  119.95  3.000
 QHV  C40  C39  C26  120.14  3.000
 QHV  H24  C40  C41  119.70  3.000
 QHV  H24  C40  C39  119.83  3.000
 QHV  C41  C40  C39  120.47  3.000
 QHV  H25  C41  C40  119.41  3.000
 QHV  H25  C41  C24  120.17  3.000
 QHV  C40  C41  C24  120.41  3.000
 QHV  C42  C23  C24  120.89  3.000
 QHV  C42  C23  C22  118.21  3.000
 QHV  C24  C23  C22  120.90  3.000
 QHV  H26  C42  C43  118.89  3.000
 QHV  H26  C42  C23  120.11  3.000
 QHV  C43  C42  C23  121.00  3.000
 QHV  H27  C43  C42  119.60  3.000
 QHV  H27  C43  C20  120.16  3.000
 QHV  C42  C43  C20  120.22  3.000
 QHV  C1   N    C12  113.85  3.000
 QHV  C1   N    C    124.39  3.000
 QHV  C12  N    C    121.62  3.000
 QHV  H29  C12  H28  106.79  3.000
 QHV  H29  C12  N    108.19  3.000
 QHV  H28  C12  N    110.30  3.000
 QHV  H29  C12  C13  108.86  3.000
 QHV  H28  C12  C13  111.00  3.000
 QHV  N    C12  C13  111.53  3.000
 QHV  H30  C19  C18  119.01  3.000
 QHV  H30  C19  C13  120.20  3.000
 QHV  C18  C19  C13  120.79  3.000
 QHV  H31  C18  C16  119.61  3.000
 QHV  H31  C18  C19  119.30  3.000
 QHV  C16  C18  C19  121.09  3.000
 QHV  C18  C16  C17  120.82  3.000
 QHV  C17  C16  C15  121.29  3.000
 QHV  C18  C16  C15  117.87  3.000
 QHV  H32  C14  C15  119.50  3.000
 QHV  H32  C14  C13  119.70  3.000
 QHV  C15  C14  C13  120.80  3.000
 QHV  O3   C1   N    118.20  3.000
 QHV  O3   C1   N1   124.82  3.000
 QHV  N    C1   N1   116.95  3.000
 QHV  H33  C2   C3   107.68  3.000
 QHV  H33  C2   C11  107.05  3.000
 QHV  C3   C2   C11  111.51  3.000
 QHV  H33  C2   N1   108.38  3.000
 QHV  C3   C2   N1   109.74  3.000
 QHV  C11  C2   N1   112.29  3.000
 QHV  O1   C11  O2   128.10  3.000
 QHV  O2   C11  C2   114.84  3.000
 QHV  O1   C11  C2   117.04  3.000
 QHV  H36  C3   H35  107.04  3.000
 QHV  H36  C3   S    104.94  3.000
 QHV  H35  C3   S    108.88  3.000
 QHV  H36  C3   C2   108.67  3.000
 QHV  H35  C3   C2   111.45  3.000
 QHV  S    C3   C2   115.35  3.000
 QHV  C3   S    C4   103.68  3.000
 QHV  H37  C9   C10  119.78  3.000
 QHV  H37  C9   C8   120.13  3.000
 QHV  C10  C9   C8   120.09  3.000
 QHV  H11  C17  H10  108.18  3.000
 QHV  H11  C17  H9   107.10  3.000
 QHV  H10  C17  H9   107.25  3.000
 QHV  H11  C17  C16  111.61  3.000
 QHV  H10  C17  C16  111.67  3.000
 QHV  H9   C17  C16  110.82  3.000
 QHV  N    C    O    123.93  3.000
 QHV  N    C    C20  117.86  3.000
 QHV  O    C    C20  118.20  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
 QHV  CONST_01   C8   C9   C10  C5      0.00   0.0  0
 QHV  CONST_02   C8   C7   C6   C5      0.00   0.0  0
 QHV  CONST_03   C9   C10  C5   C6      0.00   0.0  0
 QHV  CONST_04   C9   C8   C7   C6      0.00   0.0  0
 QHV  CONST_05   C10  C5   C6   C7      0.00   0.0  0
 QHV  CONST_06   C10  C9   C8   C7      0.00   0.0  0
 QHV  CONST_07   C16  C18  C19  C13     0.00   0.0  0
 QHV  CONST_08   C16  C15  C14  C13     0.00   0.0  0
 QHV  CONST_09   C19  C13  C14  C15     0.00   0.0  0
 QHV  CONST_10   C19  C18  C16  C15     0.00   0.0  0
 QHV  CONST_11   C23  C22  C21  C20     0.00   0.0  0
 QHV  CONST_12   C23  C42  C43  C20     0.00   0.0  0
 QHV  CONST_13   C24  C23  C22  C21   180.00   0.0  0
 QHV  CONST_14   C42  C23  C22  C21     0.00   0.0  0
 QHV  CONST_15   C42  C43  C20  C21     0.00   0.0  0
 QHV  CONST_18   C43  C42  C23  C22     0.00   0.0  0
 QHV  CONST_19   C43  C20  C21  C22     0.00   0.0  0
 QHV  CONST_20   C27  C26  C25  C24   180.00   0.0  0
 QHV  CONST_21   C39  C26  C25  C24     0.00   0.0  0
 QHV  CONST_22   C39  C40  C41  C24     0.00   0.0  0
 QHV  CONST_23   C43  C42  C23  C24   180.00   0.0  0
 QHV  CONST_24   C29  C28  C27  C26   180.00   0.0  0
 QHV  CONST_25   C31  C32  C27  C26   180.00   0.0  0
 QHV  CONST_26   C33  C32  C27  C26     0.00   0.0  0
 QHV  CONST_27   C41  C40  C39  C26     0.00   0.0  0
 QHV  CONST_28   C41  C24  C25  C26     0.00   0.0  0
 QHV  CONST_29   C23  C24  C25  C26   180.00   0.0  0
 QHV  CONST_30   C31  C30  C29  C28     0.00   0.0  0
 QHV  CONST_31   C31  C32  C27  C28     0.00   0.0  0
 QHV  CONST_32   C33  C32  C27  C28   180.00   0.0  0
 QHV  CONST_35   C33  C38  C37  C36     0.00   0.0  0
 QHV  CONST_36   C33  C34  C35  C36     0.00   0.0  0
 QHV  CONST_37   C38  C37  C36  C35     0.00   0.0  0
 QHV  CONST_38   C38  C33  C34  C35     0.00   0.0  0
 QHV  CONST_39   C32  C33  C34  C35   180.00   0.0  0
 QHV  CONST_40   C37  C38  C33  C34     0.00   0.0  0
 QHV  CONST_43   C37  C36  C35  C34     0.00   0.0  0
 QHV  CONST_44   C32  C33  C38  C37   180.00   0.0  0
 QHV  CONST_47   C30  C31  C32  C33   180.00   0.0  0
 QHV  CONST_48   C29  C30  C31  C32     0.00   0.0  0
 QHV  CONST_49   C29  C28  C27  C32     0.00   0.0  0
 QHV  CONST_52   C27  C28  C29  C30     0.00   0.0  0
 QHV  CONST_53   C27  C32  C31  C30     0.00   0.0  0
 QHV  CONST_54   C40  C39  C26  C27   180.00   0.0  0
 QHV  CONST_55   C40  C39  C26  C25     0.00   0.0  0
 QHV  CONST_56   C40  C41  C24  C25     0.00   0.0  0
 QHV  CONST_58   C23  C24  C41  C40   180.00   0.0  0
 QHV  CONST_60   C14  C13  C19  C18     0.00   0.0  0
 QHV  CONST_61   C14  C15  C16  C18     0.00   0.0  0
 QHV  CONST_62   C9   C10  C5   C4    180.00   0.0  0
 QHV  CONST_63   C7   C6   C5   C4    180.00   0.0  0
 QHV  CONST_64   C12  C13  C14  C15   180.00   0.0  0
 QHV  CONST_65   C19  C18  C16  C17   180.00   0.0  0
 QHV  CONST_66   C14  C15  C16  C17   180.00   0.0  0
 QHV  CONST_67   C    C20  C21  C22   180.00   0.0  0
 QHV  CONST_68   C38  C37  C36  CL    180.00   0.0  0
 QHV  CONST_69   C34  C35  C36  CL    180.00   0.0  0
 QHV  CONST_70   C    C20  C43  C42   180.00   0.0  0
 QHV  CONST_71   C18  C19  C13  C12   180.00   0.0  0
 QHV  CONST_72   H37  C9   C10  C5    180.00   0.0  0
 QHV  CONST_73   H5   C7   C6   C5    180.00   0.0  0
 QHV  CONST_74   H7   C10  C5   C6    180.00   0.0  0
 QHV  CONST_75   H6   C8   C7   C6    180.00   0.0  0
 QHV  CONST_76   H4   C6   C7   C8    180.00   0.0  0
 QHV  CONST_77   H31  C18  C19  C13   180.00   0.0  0
 QHV  CONST_78   H8   C15  C14  C13   180.00   0.0  0
 QHV  CONST_79   H13  C22  C21  C20   180.00   0.0  0
 QHV  CONST_80   H26  C42  C43  C20   180.00   0.0  0
 QHV  CONST_81   H27  C43  C20  C21   180.00   0.0  0
 QHV  CONST_82   H24  C40  C41  C24   180.00   0.0  0
 QHV  CONST_83   H14  C28  C27  C26     0.00   0.0  0
 QHV  CONST_84   H20  C30  C29  C28   180.00   0.0  0
 QHV  CONST_85   H18  C38  C37  C36   180.00   0.0  0
 QHV  CONST_86   H16  C34  C35  C36   180.00   0.0  0
 QHV  CONST_87   H17  C37  C36  C35   180.00   0.0  0
 QHV  CONST_88   H15  C35  C36  C37   180.00   0.0  0
 QHV  CONST_89   H19  C31  C32  C33     0.00   0.0  0
 QHV  CONST_90   H21  C29  C30  C31   180.00   0.0  0
 QHV  CONST_91   H23  C39  C26  C27     0.00   0.0  0
 QHV  CONST_92   H22  C25  C26  C27     0.00   0.0  0
 QHV  CONST_93   H25  C41  C24  C25   180.00   0.0  0
 QHV  CONST_94   H12  C21  C22  C23   180.00   0.0  0
 QHV  CONST_95   H32  C14  C13  C19   180.00   0.0  0
 QHV  CONST_96   H30  C19  C18  C16   180.00   0.0  0
 QHV  CONST_101  C1   N    C    O       0.00   0.0  0
 QHV  CONST_103  C2   N1   C1   O3      0.00   0.0  0
 QHV  CONST_106  C2   N1   C1   N     180.00   0.0  0
 QHV  CONST_107  H1   N1   C1   O3    180.00   0.0  0
 QHV  Var_01     S    C4   C5   C6    -94.41  30.0  3
 QHV  Var_02     O    C    C20  C21  -119.91  30.0  2
 QHV  Var_03     C19  C13  C12  N     -56.44  30.0  2
 QHV  Var_04     H9   C17  C16  C15   -92.09  30.0  2
 QHV  Var_05     C    N    C12  C13   109.90  30.0  3
 QHV  Var_06     C2   C3   S    C4     78.59  30.0  1

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
 QHV  chir_01  C2  N1  C11  C3  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
 QHV  plan-1  C4   0.020
 QHV  plan-1  C5   0.020
 QHV  plan-1  C6   0.020
 QHV  plan-1  C7   0.020
 QHV  plan-1  C8   0.020
 QHV  plan-1  C10  0.020
 QHV  plan-1  C9   0.020
 QHV  plan-1  H4   0.020
 QHV  plan-1  H5   0.020
 QHV  plan-1  H6   0.020
 QHV  plan-1  H7   0.020
 QHV  plan-1  H37  0.020
 QHV  plan-2  C2   0.020
 QHV  plan-2  C11  0.020
 QHV  plan-2  O2   0.020
 QHV  plan-2  O1   0.020
 QHV  plan-3  C13  0.020
 QHV  plan-3  C15  0.020
 QHV  plan-3  C12  0.020
 QHV  plan-3  C19  0.020
 QHV  plan-3  C18  0.020
 QHV  plan-3  C16  0.020
 QHV  plan-3  C14  0.020
 QHV  plan-3  H8   0.020
 QHV  plan-3  H30  0.020
 QHV  plan-3  H31  0.020
 QHV  plan-3  H32  0.020
 QHV  plan-3  C17  0.020
 QHV  plan-4  C36  0.020
 QHV  plan-4  C35  0.020
 QHV  plan-4  C34  0.020
 QHV  plan-4  C37  0.020
 QHV  plan-4  C38  0.020
 QHV  plan-4  C33  0.020
 QHV  plan-4  C32  0.020
 QHV  plan-4  H17  0.020
 QHV  plan-4  H18  0.020
 QHV  plan-4  H15  0.020
 QHV  plan-4  CL   0.020
 QHV  plan-4  H16  0.020
 QHV  plan-5  C26  0.020
 QHV  plan-5  C28  0.020
 QHV  plan-5  C33  0.020
 QHV  plan-5  C32  0.020
 QHV  plan-5  C31  0.020
 QHV  plan-5  C30  0.020
 QHV  plan-5  C29  0.020
 QHV  plan-5  C27  0.020
 QHV  plan-5  H14  0.020
 QHV  plan-5  H19  0.020
 QHV  plan-5  H20  0.020
 QHV  plan-5  H21  0.020
 QHV  plan-6  C24  0.020
 QHV  plan-6  C26  0.020
 QHV  plan-6  C27  0.020
 QHV  plan-6  C25  0.020
 QHV  plan-6  C39  0.020
 QHV  plan-6  C40  0.020
 QHV  plan-6  C41  0.020
 QHV  plan-6  C23  0.020
 QHV  plan-6  H22  0.020
 QHV  plan-6  H23  0.020
 QHV  plan-6  H24  0.020
 QHV  plan-6  H25  0.020
 QHV  plan-7  C20  0.020
 QHV  plan-7  C21  0.020
 QHV  plan-7  C22  0.020
 QHV  plan-7  C24  0.020
 QHV  plan-7  C23  0.020
 QHV  plan-7  C42  0.020
 QHV  plan-7  C43  0.020
 QHV  plan-7  H12  0.020
 QHV  plan-7  H13  0.020
 QHV  plan-7  H26  0.020
 QHV  plan-7  H27  0.020
 QHV  plan-7  C    0.020
 QHV  plan-8  N1   0.020
 QHV  plan-8  C20  0.020
 QHV  plan-8  O    0.020
 QHV  plan-8  N    0.020
 QHV  plan-8  C12  0.020
 QHV  plan-8  C1   0.020
 QHV  plan-8  O3   0.020
 QHV  plan-8  C2   0.020
 QHV  plan-8  H1   0.020
 QHV  plan-8  C    0.020

