# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 03:30:36 2022
#   Inital geometry file: a 242 line input string
#   Ligand name: N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(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
 QHJ  QHJ  N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine  ligand  98  53  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QHJ
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
 QHJ  N1   N   NT     0  -0.583  48.7949   2.3669  21.8634
 QHJ  C4   C   CR16   0  -0.298  44.7341  -2.4256  31.4950
 QHJ  C5   C   CR6    0   0.040  43.7281  -2.1471  30.5707
 QHJ  C6   C   CR6    0   0.045  43.3384  -0.7546  30.2504
 QHJ  C7   C   CR6    0   0.044  44.2526   0.1991  29.7840
 QHJ  C8   C   CH2    0  -0.340  45.7084  -0.1223  29.5239
 QHJ  C10  C   CR6    0   0.046  46.1470   0.6078  25.8851
 QHJ  C13  C   CR6    0  -0.082  47.0896   1.7508  23.5244
 QHJ  C15  C   C      0   0.749  49.4301   3.2801  20.9705
 QHJ  C17  C   CH2    0  -0.622  48.2371   5.4043  18.2434
 QHJ  C20  C   CH2    0  -0.440  50.5428   1.3833  15.6474
 QHJ  C21  C   CH2    0  -0.428  50.6065   0.6240  14.3153
 QHJ  C22  C   CH2    0  -0.447  49.2219   0.1438  13.8591
 QHJ  C24  C   CH2    0  -0.433  48.0621   1.1068  15.8818
 QHJ  C26  C   CH2    0  -0.380  49.6316   1.2209  22.2292
 QHJ  C28  C   CR16   0  -0.279  49.0842   0.0122  20.0808
 QHJ  C14  C   C      0   0.545  47.4929   2.4805  22.2895
 QHJ  C27  C   CR6    0   0.106  50.0269   0.4076  21.0232
 QHJ  C33  C   CR16   0  -0.291  51.3448  -0.0016  20.8499
 QHJ  C32  C   CR16   0  -0.281  51.7104  -0.7861  19.7671
 QHJ  C30  C   CR6    0   0.086  50.7717  -1.1808  18.8151
 QHJ  C31  C   CH3    0  -0.735  51.1768  -2.0161  17.6359
 QHJ  C29  C   CR16   0  -0.289  49.4539  -0.7698  18.9940
 QHJ  O4   O   O      0  -0.495  50.6461   3.2733  20.9043
 QHJ  N2   N   NH1    0  -0.660  48.6337   4.0537  20.2317
 QHJ  C16  C   CH1    0  -0.236  49.1546   5.1264  19.4287
 QHJ  C25  C   C      0   0.442  49.3840   6.4486  20.2363
 QHJ  O3   O   OC    -1  -0.572  49.2913   6.3704  21.4685
 QHJ  O2   O   O      0  -0.593  49.6576   7.4416  19.5386
 QHJ  O    O   OS     0  -0.678  46.8517   3.1332  18.0516
 QHJ  O1   O   OS     0  -0.686  47.2729   4.4712  15.9789
 QHJ  C18  C   CH2    0  -0.626  49.2958   3.0709  16.9808
 QHJ  C19  C   CH1    0  -0.237  49.2130   2.1232  15.7884
 QHJ  C23  C   CH2    0  -0.455  48.3427  -0.1616  15.0641
 QHJ  C12  C   CR16   0  -0.271  45.8882   1.0460  23.5237
 QHJ  C11  C   CR16   0  -0.281  45.4377   0.4668  24.6943
 QHJ  C34  C   CR16   0  -0.296  47.8066   1.8821  24.7068
 QHJ  C35  C   CR6    0   0.090  47.3419   1.3246  25.8943
 QHJ  C9   C   CH2    0  -0.305  45.6219  -0.0325  27.1393
 QHJ  C36  C   CH2    0  -0.500  48.1052   1.5075  27.1770
 QHJ  C37  C   CH2    0  -0.296  47.6544   0.5276  28.2466
 QHJ  N    N   NT     0  -0.428  46.2061   0.5380  28.3341
 QHJ  C38  C   CR16   0  -0.268  43.8003   1.4944  29.5349
 QHJ  C39  C   CR16   0  -0.249  42.4748   1.8479  29.7262
 QHJ  C40  C   CR16   0  -0.254  41.5650   0.8970  30.1690
 QHJ  C41  C   CR16   0  -0.287  42.0004  -0.3914  30.4266
 QHJ  C2   C   CR16   0  -0.302  43.0573  -3.2181  29.9824
 QHJ  C1   C   CR16   0  -0.196  43.3806  -4.5295  30.2962
 QHJ  C3   C   CR16   0  -0.197  45.0693  -3.7303  31.8217
 QHJ  C    C   CR6    0  -0.051  44.3878  -4.7745  31.2157
 QHJ  CL   CL  CL     0  -0.129  44.7991  -6.4099  31.6167
 QHJ  H2   H   HCH2   0   0.223  45.8548  -1.2110  29.4694
 QHJ  H3   H   HCH2   0   0.262  46.3049   0.2226  30.3742
 QHJ  H4   H   HCH2   0   0.310  48.7193   6.1020  17.5618
 QHJ  H5   H   HCH2   0   0.309  47.2798   5.8352  18.5538
 QHJ  H6   H   HCH2   0   0.234  50.6439   0.6882  16.4873
 QHJ  H7   H   HCH2   0   0.236  51.3825   2.0783  15.7249
 QHJ  H8   H   HCH2   0   0.224  51.0463   1.2618  13.5450
 QHJ  H9   H   HCH2   0   0.223  51.2788  -0.2304  14.4246
 QHJ  H10  H   HCH2   0   0.218  48.7379   0.9125  13.2489
 QHJ  H11  H   HCH2   0   0.230  49.3197  -0.7340  13.2174
 QHJ  H12  H   HCH2   0   0.231  47.8900   0.8347  16.9255
 QHJ  H13  H   HCH2   0   0.229  47.1400   1.5751  15.5313
 QHJ  H14  H   HCH2   0   0.294  49.0590   0.5904  22.9048
 QHJ  H15  H   HCH2   0   0.274  50.5144   1.5483  22.7769
 QHJ  H16  H   HCR6   0   0.250  48.0469   0.3095  20.1858
 QHJ  H17  H   HCR6   0   0.246  52.0974   0.3008  21.5687
 QHJ  H18  H   HCR6   0   0.244  52.7456  -1.0879  19.6556
 QHJ  H19  H   HCH3   0   0.250  51.6376  -2.9534  17.9513
 QHJ  H20  H   HCH3   0   0.247  50.3222  -2.2598  17.0060
 QHJ  H21  H   HCH3   0   0.244  51.9070  -1.4960  17.0128
 QHJ  H22  H   HCR6   0   0.249  48.7009  -1.0667  18.2734
 QHJ  H23  H   HNH1   0   0.418  47.6424   4.0232  20.4330
 QHJ  H24  H   HCH1   0   0.272  50.1312   4.8228  19.0428
 QHJ  H26  H   HCH2   0   0.294  49.5288   2.5364  17.9046
 QHJ  H27  H   HCH2   0   0.305  50.0723   3.8215  16.8110
 QHJ  H28  H   HCH1   0   0.247  49.0750   2.7366  14.8923
 QHJ  H29  H   HCH2   0   0.232  47.4003  -0.6168  14.7536
 QHJ  H30  H   HCH2   0   0.226  48.8454  -0.9051  15.6906
 QHJ  H31  H   HCR6   0   0.260  45.3138   0.9459  22.6119
 QHJ  H32  H   HCR6   0   0.252  44.5089  -0.0918  24.6910
 QHJ  H33  H   HCR6   0   0.262  48.7362   2.4414  24.7176
 QHJ  H34  H   HCH2   0   0.260  44.5365   0.0884  27.1728
 QHJ  H35  H   HCH2   0   0.222  45.8066  -1.1212  27.0836
 QHJ  H36  H   HCH2   0   0.250  49.1764   1.3952  26.9962
 QHJ  H37  H   HCH2   0   0.251  47.9568   2.5285  27.5405
 QHJ  H38  H   HCH2   0   0.203  48.0445  -0.4803  28.0271
 QHJ  H39  H   HCH2   0   0.246  48.0721   0.8249  29.2099
 QHJ  H41  H   HCR6   0   0.246  44.5038   2.2276  29.1618
 QHJ  H42  H   HCR6   0   0.252  42.1519   2.8612  29.5243
 QHJ  H43  H   HCR6   0   0.254  40.5252   1.1573  30.3180
 QHJ  H44  H   HCR6   0   0.251  41.2969  -1.1331  30.7848
 QHJ  H45  H   HCR6   0   0.263  42.2749  -3.0306  29.2574
 QHJ  H46  H   HCR6   0   0.279  42.8538  -5.3482  29.8249
 QHJ  H47  H   HCR6   0   0.279  45.8491  -3.9269  32.5450
 QHJ  O5   O   O      0  -0.454  46.6618   3.1801  21.7328
 QHJ  S    S   S      0   1.218  47.7653   3.9677  17.2656
 QHJ  H1   H   HCR6   0   0.267  45.2586  -1.6135  31.9829

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
 QHJ  C21  C20  single    1.535  0.020  1.535
 QHJ  C21  C22  single    1.535  0.020  1.535
 QHJ  C20  C19  single    1.528  0.020  1.528
 QHJ  C22  C23  single    1.523  0.020  1.523
 QHJ  C19  C18  single    1.525  0.020  1.525
 QHJ  C19  C24  single    1.538  0.020  1.538
 QHJ  O1   S    double    1.467  0.020  1.467
 QHJ  C18  S    single    1.797  0.020  1.797
 QHJ  C23  C24  single    1.535  0.020  1.535
 QHJ  S    C17  single    1.801  0.020  1.801
 QHJ  S    O    double    1.466  0.020  1.466
 QHJ  C17  C16  single    1.525  0.020  1.525
 QHJ  C31  C30  single    1.501  0.020  1.501
 QHJ  C16  C25  single    1.566  0.020  1.566
 QHJ  C16  N2   single    1.438  0.020  1.438
 QHJ  O2   C25  deloc     1.244  0.020  1.244
 QHJ  C30  C32  aromatic  1.394  0.020  1.394
 QHJ  C30  C29  aromatic  1.392  0.020  1.392
 QHJ  C25  O3   deloc     1.238  0.020  1.238
 QHJ  C32  C33  aromatic  1.386  0.020  1.386
 QHJ  N2   C15  single    1.334  0.020  1.334
 QHJ  C29  C28  aromatic  1.389  0.020  1.389
 QHJ  O4   C15  double    1.218  0.020  1.218
 QHJ  C15  N1   single    1.426  0.020  1.426
 QHJ  C33  C27  aromatic  1.391  0.020  1.391
 QHJ  C28  C27  aromatic  1.390  0.020  1.390
 QHJ  C27  C26  single    1.507  0.020  1.507
 QHJ  O5   C14  double    1.221  0.020  1.221
 QHJ  N1   C14  single    1.375  0.020  1.375
 QHJ  N1   C26  single    1.465  0.020  1.465
 QHJ  C14  C13  single    1.490  0.020  1.490
 QHJ  C12  C13  aromatic  1.393  0.020  1.393
 QHJ  C12  C11  aromatic  1.382  0.020  1.382
 QHJ  C13  C34  aromatic  1.389  0.020  1.389
 QHJ  C11  C10  aromatic  1.393  0.020  1.393
 QHJ  C34  C35  aromatic  1.392  0.020  1.392
 QHJ  C10  C35  aromatic  1.393  0.020  1.393
 QHJ  C10  C9   single    1.503  0.020  1.503
 QHJ  C35  C36  single    1.504  0.020  1.504
 QHJ  C9   N    single    1.447  0.020  1.447
 QHJ  C36  C37  single    1.519  0.020  1.519
 QHJ  C1   C2   aromatic  1.387  0.020  1.387
 QHJ  C1   C    aromatic  1.386  0.020  1.386
 QHJ  C2   C5   aromatic  1.394  0.020  1.394
 QHJ  C37  N    single    1.451  0.020  1.451
 QHJ  N    C8   single    1.449  0.020  1.449
 QHJ  CL   C    single    1.733  0.020  1.733
 QHJ  C    C3   aromatic  1.386  0.020  1.386
 QHJ  C5   C6   single    1.481  0.020  1.481
 QHJ  C5   C4   aromatic  1.394  0.020  1.394
 QHJ  C8   C7   single    1.513  0.020  1.513
 QHJ  C7   C6   aromatic  1.401  0.020  1.401
 QHJ  C7   C38  aromatic  1.394  0.020  1.394
 QHJ  C6   C41  aromatic  1.397  0.020  1.397
 QHJ  C38  C39  aromatic  1.385  0.020  1.385
 QHJ  C3   C4   aromatic  1.386  0.020  1.386
 QHJ  C41  C40  aromatic  1.384  0.020  1.384
 QHJ  C39  C40  aromatic  1.389  0.020  1.389
 QHJ  C4   H1   single    0.930  0.020  1.080
 QHJ  C8   H2   single    0.970  0.020  1.090
 QHJ  C8   H3   single    0.970  0.020  1.090
 QHJ  C17  H4   single    0.970  0.020  1.090
 QHJ  C17  H5   single    0.970  0.020  1.090
 QHJ  C20  H6   single    0.970  0.020  1.090
 QHJ  C20  H7   single    0.970  0.020  1.090
 QHJ  C21  H8   single    0.970  0.020  1.090
 QHJ  C21  H9   single    0.970  0.020  1.090
 QHJ  C22  H10  single    0.970  0.020  1.090
 QHJ  C22  H11  single    0.970  0.020  1.090
 QHJ  C24  H12  single    0.970  0.020  1.090
 QHJ  C24  H13  single    0.970  0.020  1.090
 QHJ  C26  H14  single    0.970  0.020  1.090
 QHJ  C26  H15  single    0.970  0.020  1.090
 QHJ  C28  H16  single    0.930  0.020  1.080
 QHJ  C33  H17  single    0.930  0.020  1.080
 QHJ  C32  H18  single    0.930  0.020  1.080
 QHJ  C31  H19  single    0.970  0.020  1.090
 QHJ  C31  H20  single    0.970  0.020  1.090
 QHJ  C31  H21  single    0.970  0.020  1.090
 QHJ  C29  H22  single    0.930  0.020  1.080
 QHJ  N2   H23  single    0.860  0.020  1.020
 QHJ  C16  H24  single    0.970  0.020  1.090
 QHJ  C18  H26  single    0.970  0.020  1.090
 QHJ  C18  H27  single    0.970  0.020  1.090
 QHJ  C19  H28  single    0.970  0.020  1.090
 QHJ  C23  H29  single    0.970  0.020  1.090
 QHJ  C23  H30  single    0.970  0.020  1.090
 QHJ  C12  H31  single    0.930  0.020  1.080
 QHJ  C11  H32  single    0.930  0.020  1.080
 QHJ  C34  H33  single    0.930  0.020  1.080
 QHJ  C9   H34  single    0.970  0.020  1.090
 QHJ  C9   H35  single    0.970  0.020  1.090
 QHJ  C36  H36  single    0.970  0.020  1.090
 QHJ  C36  H37  single    0.970  0.020  1.090
 QHJ  C37  H38  single    0.970  0.020  1.090
 QHJ  C37  H39  single    0.970  0.020  1.090
 QHJ  C38  H41  single    0.930  0.020  1.080
 QHJ  C39  H42  single    0.930  0.020  1.080
 QHJ  C40  H43  single    0.930  0.020  1.080
 QHJ  C41  H44  single    0.930  0.020  1.080
 QHJ  C2   H45  single    0.930  0.020  1.080
 QHJ  C1   H46  single    0.930  0.020  1.080
 QHJ  C3   H47  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
 QHJ  C14  N1   C26  121.88  3.000
 QHJ  C26  N1   C15  113.74  3.000
 QHJ  C14  N1   C15  124.26  3.000
 QHJ  H1   C4   C3   118.86  3.000
 QHJ  H1   C4   C5   119.89  3.000
 QHJ  C3   C4   C5   121.25  3.000
 QHJ  C2   C5   C6   120.30  3.000
 QHJ  C6   C5   C4   121.40  3.000
 QHJ  C2   C5   C4   118.27  3.000
 QHJ  C41  C6   C7   119.33  3.000
 QHJ  C41  C6   C5   117.97  3.000
 QHJ  C7   C6   C5   122.70  3.000
 QHJ  C38  C7   C8   118.59  3.000
 QHJ  C38  C7   C6   118.69  3.000
 QHJ  C8   C7   C6   122.71  3.000
 QHJ  H3   C8   H2   106.13  3.000
 QHJ  H3   C8   N    107.89  3.000
 QHJ  H2   C8   N    111.39  3.000
 QHJ  H3   C8   C7   108.90  3.000
 QHJ  H2   C8   C7   110.29  3.000
 QHJ  N    C8   C7   112.01  3.000
 QHJ  C9   C10  C35  120.88  3.000
 QHJ  C9   C10  C11  119.49  3.000
 QHJ  C35  C10  C11  119.62  3.000
 QHJ  C34  C13  C12  119.57  3.000
 QHJ  C34  C13  C14  121.30  3.000
 QHJ  C12  C13  C14  118.74  3.000
 QHJ  N2   C15  O4   124.71  3.000
 QHJ  O4   C15  N1   118.37  3.000
 QHJ  N2   C15  N1   116.88  3.000
 QHJ  H5   C17  H4   108.23  3.000
 QHJ  H5   C17  S    103.82  3.000
 QHJ  H4   C17  S    106.71  3.000
 QHJ  H5   C17  C16  112.18  3.000
 QHJ  H4   C17  C16  109.70  3.000
 QHJ  S    C17  C16  115.75  3.000
 QHJ  H7   C20  H6   106.17  3.000
 QHJ  H7   C20  C19  110.74  3.000
 QHJ  H6   C20  C19  108.48  3.000
 QHJ  H7   C20  C21  110.14  3.000
 QHJ  H6   C20  C21  110.36  3.000
 QHJ  C19  C20  C21  110.84  3.000
 QHJ  H9   C21  H8   106.22  3.000
 QHJ  H9   C21  C22  109.88  3.000
 QHJ  H8   C21  C22  109.65  3.000
 QHJ  H9   C21  C20  109.00  3.000
 QHJ  H8   C21  C20  109.87  3.000
 QHJ  C22  C21  C20  112.05  3.000
 QHJ  H11  C22  H10  106.07  3.000
 QHJ  H11  C22  C23  110.84  3.000
 QHJ  H10  C22  C23  109.07  3.000
 QHJ  H11  C22  C21  110.21  3.000
 QHJ  H10  C22  C21  110.17  3.000
 QHJ  C23  C22  C21  110.39  3.000
 QHJ  H13  C24  H12  106.29  3.000
 QHJ  H13  C24  C23  109.74  3.000
 QHJ  H12  C24  C23  109.39  3.000
 QHJ  H13  C24  C19  109.20  3.000
 QHJ  H12  C24  C19  109.91  3.000
 QHJ  C23  C24  C19  112.14  3.000
 QHJ  H15  C26  H14  106.78  3.000
 QHJ  H15  C26  C27  110.61  3.000
 QHJ  H14  C26  C27  108.81  3.000
 QHJ  H15  C26  N1   110.68  3.000
 QHJ  H14  C26  N1   107.93  3.000
 QHJ  C27  C26  N1   111.84  3.000
 QHJ  H16  C28  C29  119.00  3.000
 QHJ  H16  C28  C27  120.34  3.000
 QHJ  C29  C28  C27  120.66  3.000
 QHJ  O5   C14  C13  118.32  3.000
 QHJ  C13  C14  N1   118.21  3.000
 QHJ  O5   C14  N1   123.43  3.000
 QHJ  C33  C27  C28  118.33  3.000
 QHJ  C28  C27  C26  121.19  3.000
 QHJ  C33  C27  C26  120.45  3.000
 QHJ  H17  C33  C32  119.53  3.000
 QHJ  H17  C33  C27  119.56  3.000
 QHJ  C32  C33  C27  120.91  3.000
 QHJ  H18  C32  C30  119.60  3.000
 QHJ  H18  C32  C33  119.33  3.000
 QHJ  C30  C32  C33  121.07  3.000
 QHJ  C29  C30  C31  121.39  3.000
 QHJ  C29  C30  C32  117.78  3.000
 QHJ  C31  C30  C32  120.82  3.000
 QHJ  H21  C31  H20  107.54  3.000
 QHJ  H21  C31  H19  106.96  3.000
 QHJ  H20  C31  H19  107.84  3.000
 QHJ  H21  C31  C30  111.33  3.000
 QHJ  H20  C31  C30  111.53  3.000
 QHJ  H19  C31  C30  111.41  3.000
 QHJ  H22  C29  C30  119.43  3.000
 QHJ  H22  C29  C28  119.31  3.000
 QHJ  C30  C29  C28  121.25  3.000
 QHJ  H23  N2   C16  119.25  3.000
 QHJ  H23  N2   C15  117.21  3.000
 QHJ  C16  N2   C15  121.72  3.000
 QHJ  H24  C16  C25  106.60  3.000
 QHJ  H24  C16  N2   108.28  3.000
 QHJ  C25  C16  N2   113.27  3.000
 QHJ  H24  C16  C17  108.29  3.000
 QHJ  N2   C16  C17  110.62  3.000
 QHJ  C25  C16  C17  109.58  3.000
 QHJ  O2   C25  O3   128.68  3.000
 QHJ  O3   C25  C16  116.67  3.000
 QHJ  O2   C25  C16  114.64  3.000
 QHJ  H27  C18  H26  108.41  3.000
 QHJ  H27  C18  C19  110.10  3.000
 QHJ  H26  C18  C19  111.63  3.000
 QHJ  H27  C18  S    106.68  3.000
 QHJ  H26  C18  S    106.97  3.000
 QHJ  C19  C18  S    112.82  3.000
 QHJ  H28  C19  C18  107.38  3.000
 QHJ  H28  C19  C24  109.00  3.000
 QHJ  C18  C19  C24  113.80  3.000
 QHJ  H28  C19  C20  107.79  3.000
 QHJ  C24  C19  C20  109.68  3.000
 QHJ  C18  C19  C20  109.01  3.000
 QHJ  H30  C23  H29  106.03  3.000
 QHJ  H30  C23  C24  109.90  3.000
 QHJ  H29  C23  C24  109.77  3.000
 QHJ  H30  C23  C22  108.90  3.000
 QHJ  H29  C23  C22  110.91  3.000
 QHJ  C24  C23  C22  111.19  3.000
 QHJ  H31  C12  C11  120.13  3.000
 QHJ  H31  C12  C13  120.33  3.000
 QHJ  C11  C12  C13  119.53  3.000
 QHJ  H32  C11  C12  119.54  3.000
 QHJ  H32  C11  C10  119.41  3.000
 QHJ  C12  C11  C10  121.05  3.000
 QHJ  H33  C34  C35  118.95  3.000
 QHJ  H33  C34  C13  119.96  3.000
 QHJ  C35  C34  C13  121.08  3.000
 QHJ  C36  C35  C34  120.64  3.000
 QHJ  C36  C35  C10  120.23  3.000
 QHJ  C34  C35  C10  119.13  3.000
 QHJ  H35  C9   H34  106.05  3.000
 QHJ  H35  C9   N    111.24  3.000
 QHJ  H34  C9   N    109.40  3.000
 QHJ  H35  C9   C10  108.61  3.000
 QHJ  H34  C9   C10  109.00  3.000
 QHJ  N    C9   C10  112.33  3.000
 QHJ  H37  C36  H36  106.50  3.000
 QHJ  H37  C36  C37  109.14  3.000
 QHJ  H36  C36  C37  109.96  3.000
 QHJ  H37  C36  C35  109.16  3.000
 QHJ  H36  C36  C35  110.13  3.000
 QHJ  C37  C36  C35  111.81  3.000
 QHJ  H39  C37  H38  106.82  3.000
 QHJ  H39  C37  N    109.08  3.000
 QHJ  H38  C37  N    111.82  3.000
 QHJ  H39  C37  C36  109.40  3.000
 QHJ  H38  C37  C36  110.15  3.000
 QHJ  N    C37  C36  109.51  3.000
 QHJ  C37  N    C9   110.51  3.000
 QHJ  C37  N    C8   112.90  3.000
 QHJ  C9   N    C8   111.08  3.000
 QHJ  H41  C38  C39  119.78  3.000
 QHJ  H41  C38  C7   118.68  3.000
 QHJ  C39  C38  C7   121.52  3.000
 QHJ  H42  C39  C40  120.33  3.000
 QHJ  H42  C39  C38  119.91  3.000
 QHJ  C40  C39  C38  119.76  3.000
 QHJ  H43  C40  C41  120.04  3.000
 QHJ  H43  C40  C39  120.58  3.000
 QHJ  C41  C40  C39  119.38  3.000
 QHJ  H44  C41  C40  119.64  3.000
 QHJ  H44  C41  C6   119.05  3.000
 QHJ  C40  C41  C6   121.31  3.000
 QHJ  H45  C2   C1   118.93  3.000
 QHJ  H45  C2   C5   119.81  3.000
 QHJ  C1   C2   C5   121.26  3.000
 QHJ  H46  C1   C    120.62  3.000
 QHJ  H46  C1   C2   120.24  3.000
 QHJ  C    C1   C2   119.14  3.000
 QHJ  H47  C3   C    120.65  3.000
 QHJ  H47  C3   C4   120.20  3.000
 QHJ  C    C3   C4   119.15  3.000
 QHJ  CL   C    C3   119.53  3.000
 QHJ  C3   C    C1   120.94  3.000
 QHJ  CL   C    C1   119.52  3.000
 QHJ  C18  S    O1   108.56  3.000
 QHJ  C18  S    O    109.38  3.000
 QHJ  O1   S    O    117.16  3.000
 QHJ  O    S    C17  109.05  3.000
 QHJ  C18  S    C17  105.14  3.000
 QHJ  O1   S    C17  106.88  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
 QHJ  CONST_01  C1   C2   C5   C4      0.00   0.0  0
 QHJ  CONST_04  C1   C    C3   C4      0.00   0.0  0
 QHJ  CONST_05  C    C1   C2   C5      0.00   0.0  0
 QHJ  CONST_06  C38  C7   C6   C5    180.00   0.0  0
 QHJ  CONST_07  C40  C41  C6   C5    180.00   0.0  0
 QHJ  CONST_08  C    C3   C4   C5      0.00   0.0  0
 QHJ  CONST_09  C1   C2   C5   C6    180.00   0.0  0
 QHJ  CONST_10  C3   C4   C5   C6    180.00   0.0  0
 QHJ  CONST_11  C39  C38  C7   C6      0.00   0.0  0
 QHJ  CONST_12  C39  C40  C41  C6      0.00   0.0  0
 QHJ  CONST_14  C40  C41  C6   C7      0.00   0.0  0
 QHJ  CONST_15  C40  C39  C38  C7      0.00   0.0  0
 QHJ  CONST_16  C13  C12  C11  C10     0.00   0.0  0
 QHJ  CONST_17  C13  C34  C35  C10     0.00   0.0  0
 QHJ  CONST_18  C32  C30  C29  C28     0.00   0.0  0
 QHJ  CONST_19  C32  C33  C27  C28     0.00   0.0  0
 QHJ  CONST_20  C30  C32  C33  C27     0.00   0.0  0
 QHJ  CONST_21  C30  C29  C28  C27     0.00   0.0  0
 QHJ  CONST_22  C29  C30  C32  C33     0.00   0.0  0
 QHJ  CONST_23  C29  C28  C27  C33     0.00   0.0  0
 QHJ  CONST_24  C35  C34  C13  C12     0.00   0.0  0
 QHJ  CONST_25  C35  C10  C11  C12     0.00   0.0  0
 QHJ  CONST_26  C34  C13  C12  C11     0.00   0.0  0
 QHJ  CONST_27  C34  C35  C10  C11     0.00   0.0  0
 QHJ  CONST_28  C41  C6   C7   C38     0.00   0.0  0
 QHJ  CONST_29  C41  C40  C39  C38     0.00   0.0  0
 QHJ  CONST_31  C3   C    C1   C2      0.00   0.0  0
 QHJ  CONST_32  C3   C4   C5   C2      0.00   0.0  0
 QHJ  CONST_33  CL   C    C3   C4    180.00   0.0  0
 QHJ  CONST_34  C8   C7   C6   C5      0.00   0.0  0
 QHJ  CONST_35  C41  C6   C7   C8    180.00   0.0  0
 QHJ  CONST_36  C39  C38  C7   C8    180.00   0.0  0
 QHJ  CONST_37  C32  C33  C27  C26   180.00   0.0  0
 QHJ  CONST_38  C29  C28  C27  C26   180.00   0.0  0
 QHJ  CONST_39  C31  C30  C29  C28   180.00   0.0  0
 QHJ  CONST_40  C11  C12  C13  C14   180.00   0.0  0
 QHJ  CONST_41  C35  C34  C13  C14   180.00   0.0  0
 QHJ  CONST_42  C31  C30  C32  C33   180.00   0.0  0
 QHJ  CONST_43  CL   C    C1   C2    180.00   0.0  0
 QHJ  CONST_44  H45  C2   C5   C4    180.00   0.0  0
 QHJ  CONST_45  H46  C1   C2   C5    180.00   0.0  0
 QHJ  CONST_46  H44  C41  C6   C5      0.00   0.0  0
 QHJ  CONST_47  H47  C3   C4   C5    180.00   0.0  0
 QHJ  CONST_48  H1   C4   C5   C6      0.00   0.0  0
 QHJ  CONST_49  H41  C38  C7   C6    180.00   0.0  0
 QHJ  CONST_50  H43  C40  C41  C6    180.00   0.0  0
 QHJ  CONST_51  H42  C39  C38  C7    180.00   0.0  0
 QHJ  CONST_52  H31  C12  C11  C10   180.00   0.0  0
 QHJ  CONST_53  H33  C34  C35  C10   180.00   0.0  0
 QHJ  CONST_54  H32  C11  C12  C13   180.00   0.0  0
 QHJ  CONST_55  H17  C33  C27  C28   180.00   0.0  0
 QHJ  CONST_56  H18  C32  C33  C27   180.00   0.0  0
 QHJ  CONST_57  H22  C29  C28  C27   180.00   0.0  0
 QHJ  CONST_58  H16  C28  C27  C33   180.00   0.0  0
 QHJ  CONST_65  C16  N2   C15  O4      0.00   0.0  0
 QHJ  CONST_66  C16  N2   C15  N1    180.00   0.0  0
 QHJ  CONST_69  H23  N2   C15  O4    180.00   0.0  0
 QHJ  Var_01    C37  C36  C35  C10    16.62  30.0  1
 QHJ  Var_02    C37  N    C9   C10   -52.36  30.0  1
 QHJ  Var_03    C23  C22  C21  C20   -31.28  30.0  1
 QHJ  Var_04    C24  C23  C22  C21    64.38  30.0  1
 QHJ  Var_05    C19  C20  C21  C22   -31.38  30.0  1
 QHJ  Var_06    C19  C24  C23  C22   -29.89  30.0  1
 QHJ  Var_07    N    C9   C10  C11  -161.61  30.0  1
 QHJ  Var_08    N    C37  C36  C35   -48.63  30.0  1
 QHJ  Var_09    C36  C37  N    C9     68.45  30.0  1
 QHJ  Var_10    N    C8   C7   C6    140.88  30.0  2
 QHJ  Var_11    C9   N    C8   C7    -69.88  30.0  2
 QHJ  Var_12    C12  C13  C14  N1   -135.14  30.0  2
 QHJ  Var_13    C33  C27  C26  N1    133.57  30.0  2
 QHJ  Var_14    H19  C31  C30  C32    57.83  30.0  2
 QHJ  Var_15    C27  C26  N1   C15   -60.22  30.0  3
 QHJ  Var_16    C19  C18  S    C17  -159.44  30.0  2
 QHJ  Var_17    O1   S    C17  C16  -162.17  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
 QHJ  chir_01  C16  C17  C25  N2   negativ
 QHJ  chir_02  C19  C24  C18  C20  negativ

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
 QHJ  plan-1  C5   0.020
 QHJ  plan-1  C6   0.020
 QHJ  plan-1  C7   0.020
 QHJ  plan-1  C8   0.020
 QHJ  plan-1  C38  0.020
 QHJ  plan-1  C39  0.020
 QHJ  plan-1  C40  0.020
 QHJ  plan-1  C41  0.020
 QHJ  plan-1  H41  0.020
 QHJ  plan-1  H42  0.020
 QHJ  plan-1  H43  0.020
 QHJ  plan-1  H44  0.020
 QHJ  plan-2  C16  0.020
 QHJ  plan-2  C25  0.020
 QHJ  plan-2  O3   0.020
 QHJ  plan-2  O2   0.020
 QHJ  plan-3  C10  0.020
 QHJ  plan-3  C13  0.020
 QHJ  plan-3  C14  0.020
 QHJ  plan-3  C12  0.020
 QHJ  plan-3  C11  0.020
 QHJ  plan-3  C34  0.020
 QHJ  plan-3  C35  0.020
 QHJ  plan-3  C9   0.020
 QHJ  plan-3  C36  0.020
 QHJ  plan-3  H31  0.020
 QHJ  plan-3  H32  0.020
 QHJ  plan-3  H33  0.020
 QHJ  plan-4  C26  0.020
 QHJ  plan-4  C28  0.020
 QHJ  plan-4  C27  0.020
 QHJ  plan-4  C33  0.020
 QHJ  plan-4  C32  0.020
 QHJ  plan-4  C30  0.020
 QHJ  plan-4  C31  0.020
 QHJ  plan-4  C29  0.020
 QHJ  plan-4  H16  0.020
 QHJ  plan-4  H17  0.020
 QHJ  plan-4  H18  0.020
 QHJ  plan-4  H22  0.020
 QHJ  plan-5  C4   0.020
 QHJ  plan-5  C5   0.020
 QHJ  plan-5  C6   0.020
 QHJ  plan-5  C2   0.020
 QHJ  plan-5  C1   0.020
 QHJ  plan-5  C3   0.020
 QHJ  plan-5  C    0.020
 QHJ  plan-5  CL   0.020
 QHJ  plan-5  H45  0.020
 QHJ  plan-5  H46  0.020
 QHJ  plan-5  H47  0.020
 QHJ  plan-5  H1   0.020
 QHJ  plan-6  N1   0.020
 QHJ  plan-6  C13  0.020
 QHJ  plan-6  C15  0.020
 QHJ  plan-6  C26  0.020
 QHJ  plan-6  C14  0.020
 QHJ  plan-6  O4   0.020
 QHJ  plan-6  N2   0.020
 QHJ  plan-6  C16  0.020
 QHJ  plan-6  H23  0.020
 QHJ  plan-6  O5   0.020

