# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:05:48 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
#
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
 QE4  QE4  'tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate'  ligand  80  41  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QE4
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
 QE4  C01  C  CH3   0  -0.668   2.3408  -2.1695  -2.6065
 QE4  C02  C  CT    0   0.195   1.3283  -2.2445  -1.4708
 QE4  C03  C  CH3   0  -0.684  -0.0602  -1.8009  -1.9145
 QE4  C04  C  CH3   0  -0.659   1.2634  -3.6699  -0.9349
 QE4  C06  C  C     0   0.774   1.9604  -0.1609  -0.3524
 QE4  C09  C  CH1   0  -0.042   2.6512   1.6566   1.1855
 QE4  C10  C  CH2   0  -0.591   1.4905   2.6266   0.9599
 QE4  C12  C  CH1   0  -0.533  -1.1027   1.6134   0.5565
 QE4  C13  C  CH2   0  -0.490  -1.6979   2.7944  -0.2259
 QE4  C14  C  CR6   0   0.113  -2.5390   2.3212  -1.3790
 QE4  C15  C  CR16  0  -0.299  -3.9271   2.3976  -1.3370
 QE4  C16  C  CR16  0  -0.235  -4.6984   1.9025  -2.3809
 QE4  C17  C  CR16  0  -0.271  -4.0877   1.3160  -3.4805
 QE4  C18  C  CR16  0  -0.236  -2.7012   1.2348  -3.5338
 QE4  C19  C  CR16  0  -0.315  -1.9344   1.7366  -2.4920
 QE4  C20  C  C     0   0.597  -2.2022   0.8074   1.2248
 QE4  C23  C  CH2   0  -0.288  -3.7103  -1.1105   0.9684
 QE4  C24  C  CH2   0  -0.528  -5.0709  -0.5820   0.5059
 QE4  C25  C  CR6   0   0.034  -6.1726  -1.5076   0.9266
 QE4  C26  C  CR16  0  -0.099  -6.8395  -1.3336   2.1363
 QE4  C28  C  CR16  0  -0.074  -8.1360  -3.1770   1.8298
 QE4  C29  C  CR16  0  -0.317  -7.5421  -3.4499   0.6066
 QE4  C30  C  CR16  0  -0.190  -6.5449  -2.6014   0.1528
 QE4  C31  C  CH2   0  -0.543   3.9276   2.1861   0.5100
 QE4  C32  C  CR6   0   0.120   5.1497   1.4045   0.9138
 QE4  C33  C  CR66  0   0.074   5.7534   0.4174   0.0810
 QE4  C34  C  CR16  0  -0.341   5.2926   0.1199  -1.2260
 QE4  C35  C  CR16  0  -0.251   5.9044  -0.8312  -1.9966
 QE4  C36  C  CR16  0  -0.264   7.0176  -1.5436  -1.5078
 QE4  C37  C  CR16  0  -0.311   7.4947  -1.2795  -0.2546
 QE4  C38  C  CR66  0   0.114   6.8848  -0.3001   0.5659
 QE4  C39  C  CR16  0  -0.337   7.3887  -0.0271   1.8575
 QE4  C40  C  CR16  0  -0.241   6.7998   0.9277   2.6375
 QE4  C41  C  CR16  0  -0.323   5.6854   1.6389   2.1574
 QE4  N08  N  NH1   0  -0.657   2.3552   0.2798   0.8570
 QE4  N22  N  NH1   0  -0.627  -2.6059  -0.2784   0.5481
 QE4  N27  N  N     0  -0.401  -7.7950  -2.1386   2.5839
 QE4  O05  O  O2    0  -0.501   1.7742  -1.4809  -0.3193
 QE4  O07  O  O     0  -0.519   1.7915   0.5509  -1.3260
 QE4  O21  O  O     0  -0.480  -2.6700   1.1486   2.2999
 QE4  S11  S  S2    0   0.025  -0.0009   2.1748   1.8924
 QE4  H1   H  HCH3  0   0.237   3.3398  -2.4289  -2.2530
 QE4  H2   H  HCH3  0   0.234   2.0662  -2.8892  -3.3788
 QE4  H3   H  HCH3  0   0.245   2.3808  -1.1854  -3.0673
 QE4  H4   H  HCH3  0   0.245  -0.4339  -2.4856  -2.6761
 QE4  H5   H  HCH3  0   0.216  -0.7575  -1.8375  -1.0753
 QE4  H6   H  HCH3  0   0.251  -0.0635  -0.7997  -2.3396
 QE4  H7   H  HCH3  0   0.239   2.2428  -4.0121  -0.5977
 QE4  H8   H  HCH3  0   0.238   0.5627  -3.7522  -0.1022
 QE4  H9   H  HCH3  0   0.231   0.9255  -4.3434  -1.7224
 QE4  H10  H  HCH1  0   0.273   2.8427   1.6424   2.2604
 QE4  H11  H  HCH2  0   0.286   1.7991   3.6118   1.3114
 QE4  H12  H  HCH2  0   0.285   1.2448   2.7311  -0.0965
 QE4  H13  H  HCH1  0   0.296  -0.5279   0.9886  -0.1292
 QE4  H14  H  HCH2  0   0.265  -2.2815   3.4177   0.4539
 QE4  H15  H  HCH2  0   0.275  -0.8720   3.4066  -0.5951
 QE4  H16  H  HCR6  0   0.250  -4.4113   2.8453  -0.4772
 QE4  H17  H  HCR6  0   0.257  -5.7775   1.9709  -2.3310
 QE4  H18  H  HCR6  0   0.256  -4.6861   0.9256  -4.2935
 QE4  H19  H  HCR6  0   0.257  -2.2165   0.7831  -4.3896
 QE4  H20  H  HCR6  0   0.250  -0.8521   1.6730  -2.5441
 QE4  H21  H  HCH2  0   0.256  -3.6898  -1.1983   2.0545
 QE4  H22  H  HCH2  0   0.262  -3.5427  -2.1096   0.5642
 QE4  H23  H  HCH2  0   0.256  -5.2347   0.4152   0.9199
 QE4  H24  H  HCH2  0   0.258  -5.0651  -0.4774  -0.5813
 QE4  H25  H  HCR6  0   0.255  -6.5852  -0.4899   2.7719
 QE4  H26  H  HCR6  0   0.262  -8.9202  -3.8200   2.2141
 QE4  H27  H  HCR6  0   0.270  -7.8592  -4.3047   0.0250
 QE4  H28  H  HCR6  0   0.267  -6.0642  -2.7837  -0.8013
 QE4  H29  H  HCH2  0   0.264   3.7903   2.2225  -0.5694
 QE4  H30  H  HCH2  0   0.263   4.0581   3.2228   0.8297
 QE4  H31  H  HCR6  0   0.248   4.4433   0.6492  -1.6329
 QE4  H32  H  HCR6  0   0.258   5.5316  -1.0366  -2.9916
 QE4  H33  H  HCR6  0   0.257   7.4925  -2.2931  -2.1272
 QE4  H34  H  HCR6  0   0.254   8.3537  -1.8175   0.1288
 QE4  H35  H  HCR6  0   0.253   8.2489  -0.5801   2.2153
 QE4  H36  H  HCR6  0   0.256   7.1861   1.1444   3.6249
 QE4  H37  H  HCR6  0   0.250   5.2377   2.3961   2.7914
 QE4  H38  H  HNH1  0   0.402   2.4277  -0.3947   1.6000
 QE4  H39  H  HNH1  0   0.397  -2.2546  -0.4173  -0.3860

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
 QE4  C36  C35  aromatic  1.409  0.020  1.409
 QE4  C36  C37  aromatic  1.367  0.020  1.367
 QE4  C35  C34  aromatic  1.368  0.020  1.368
 QE4  C04  C02  single    1.524  0.020  1.524
 QE4  C37  C38  aromatic  1.416  0.020  1.416
 QE4  C34  C33  aromatic  1.417  0.020  1.417
 QE4  C01  C02  single    1.523  0.020  1.523
 QE4  C28  C29  aromatic  1.387  0.020  1.387
 QE4  C28  N27  aromatic  1.328  0.020  1.328
 QE4  C02  O05  single    1.452  0.020  1.452
 QE4  C02  C03  single    1.524  0.020  1.524
 QE4  C29  C30  aromatic  1.386  0.020  1.386
 QE4  C38  C33  aromatic  1.425  0.020  1.425
 QE4  C38  C39  aromatic  1.413  0.020  1.413
 QE4  C33  C32  aromatic  1.426  0.020  1.426
 QE4  O05  C06  single    1.333  0.020  1.333
 QE4  N27  C26  aromatic  1.327  0.020  1.327
 QE4  C39  C40  aromatic  1.366  0.020  1.366
 QE4  C30  C25  aromatic  1.391  0.020  1.391
 QE4  C32  C31  single    1.506  0.020  1.506
 QE4  C32  C41  aromatic  1.374  0.020  1.374
 QE4  C31  C09  single    1.538  0.020  1.538
 QE4  C06  N08  single    1.346  0.020  1.346
 QE4  C06  O07  double    1.218  0.020  1.218
 QE4  N08  C09  single    1.446  0.020  1.446
 QE4  C26  C25  aromatic  1.392  0.020  1.392
 QE4  C09  C10  single    1.529  0.020  1.529
 QE4  C25  C24  single    1.499  0.020  1.499
 QE4  C40  C41  aromatic  1.407  0.020  1.407
 QE4  C24  C23  single    1.531  0.020  1.531
 QE4  C10  S11  single    1.816  0.020  1.816
 QE4  N22  C23  single    1.445  0.020  1.445
 QE4  N22  C20  single    1.341  0.020  1.341
 QE4  C12  C13  single    1.537  0.020  1.537
 QE4  C12  C20  single    1.518  0.020  1.518
 QE4  C12  S11  single    1.820  0.020  1.820
 QE4  C19  C18  aromatic  1.387  0.020  1.387
 QE4  C19  C14  aromatic  1.395  0.020  1.395
 QE4  C13  C14  single    1.504  0.020  1.504
 QE4  C20  O21  double    1.221  0.020  1.221
 QE4  C18  C17  aromatic  1.390  0.020  1.390
 QE4  C14  C15  aromatic  1.391  0.020  1.391
 QE4  C17  C16  aromatic  1.388  0.020  1.388
 QE4  C15  C16  aromatic  1.389  0.020  1.389
 QE4  C01  H1   single    0.970  0.020  1.090
 QE4  C01  H2   single    0.970  0.020  1.090
 QE4  C01  H3   single    0.970  0.020  1.090
 QE4  C03  H4   single    0.970  0.020  1.090
 QE4  C03  H5   single    0.970  0.020  1.090
 QE4  C03  H6   single    0.970  0.020  1.090
 QE4  C04  H7   single    0.970  0.020  1.090
 QE4  C04  H8   single    0.970  0.020  1.090
 QE4  C04  H9   single    0.970  0.020  1.090
 QE4  C09  H10  single    0.970  0.020  1.090
 QE4  C10  H11  single    0.970  0.020  1.090
 QE4  C10  H12  single    0.970  0.020  1.090
 QE4  C12  H13  single    0.970  0.020  1.090
 QE4  C13  H14  single    0.970  0.020  1.090
 QE4  C13  H15  single    0.970  0.020  1.090
 QE4  C15  H16  single    0.930  0.020  1.080
 QE4  C16  H17  single    0.930  0.020  1.080
 QE4  C17  H18  single    0.930  0.020  1.080
 QE4  C18  H19  single    0.930  0.020  1.080
 QE4  C19  H20  single    0.930  0.020  1.080
 QE4  C23  H21  single    0.970  0.020  1.090
 QE4  C23  H22  single    0.970  0.020  1.090
 QE4  C24  H23  single    0.970  0.020  1.090
 QE4  C24  H24  single    0.970  0.020  1.090
 QE4  C26  H25  single    0.930  0.020  1.080
 QE4  C28  H26  single    0.930  0.020  1.080
 QE4  C29  H27  single    0.930  0.020  1.080
 QE4  C30  H28  single    0.930  0.020  1.080
 QE4  C31  H29  single    0.970  0.020  1.090
 QE4  C31  H30  single    0.970  0.020  1.090
 QE4  C34  H31  single    0.930  0.020  1.080
 QE4  C35  H32  single    0.930  0.020  1.080
 QE4  C36  H33  single    0.930  0.020  1.080
 QE4  C37  H34  single    0.930  0.020  1.080
 QE4  C39  H35  single    0.930  0.020  1.080
 QE4  C40  H36  single    0.930  0.020  1.080
 QE4  C41  H37  single    0.930  0.020  1.080
 QE4  N08  H38  single    0.860  0.020  1.020
 QE4  N22  H39  single    0.860  0.020  1.020

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
 QE4  H3   C01  H2   107.84  3.000
 QE4  H3   C01  H1   108.59  3.000
 QE4  H2   C01  H1   107.64  3.000
 QE4  H3   C01  C02  112.64  3.000
 QE4  H2   C01  C02  109.15  3.000
 QE4  H1   C01  C02  110.82  3.000
 QE4  O05  C02  C04  103.06  3.000
 QE4  O05  C02  C03  110.96  3.000
 QE4  C04  C02  C03  109.63  3.000
 QE4  C03  C02  C01  111.98  3.000
 QE4  O05  C02  C01  111.18  3.000
 QE4  C04  C02  C01  109.66  3.000
 QE4  H6   C03  H5   109.23  3.000
 QE4  H6   C03  H4   107.70  3.000
 QE4  H5   C03  H4   107.27  3.000
 QE4  H6   C03  C02  112.62  3.000
 QE4  H5   C03  C02  110.40  3.000
 QE4  H4   C03  C02  109.45  3.000
 QE4  H9   C04  H8   107.80  3.000
 QE4  H9   C04  H7   107.93  3.000
 QE4  H8   C04  H7   108.48  3.000
 QE4  H9   C04  C02  109.70  3.000
 QE4  H8   C04  C02  111.48  3.000
 QE4  H7   C04  C02  111.33  3.000
 QE4  O07  C06  O05  125.38  3.000
 QE4  O07  C06  N08  124.58  3.000
 QE4  O05  C06  N08  110.04  3.000
 QE4  H10  C09  N08  104.31  3.000
 QE4  H10  C09  C31  106.94  3.000
 QE4  N08  C09  C31  113.45  3.000
 QE4  H10  C09  C10  106.65  3.000
 QE4  N08  C09  C10  114.52  3.000
 QE4  C31  C09  C10  110.28  3.000
 QE4  H12  C10  H11  106.84  3.000
 QE4  H12  C10  S11  109.66  3.000
 QE4  H11  C10  S11  106.95  3.000
 QE4  H12  C10  C09  112.02  3.000
 QE4  H11  C10  C09  108.10  3.000
 QE4  S11  C10  C09  112.93  3.000
 QE4  H13  C12  S11  108.59  3.000
 QE4  H13  C12  C20  110.74  3.000
 QE4  S11  C12  C20  106.20  3.000
 QE4  H13  C12  C13  108.91  3.000
 QE4  S11  C12  C13  111.78  3.000
 QE4  C20  C12  C13  110.59  3.000
 QE4  H15  C13  H14  107.14  3.000
 QE4  H15  C13  C14  109.88  3.000
 QE4  H14  C13  C14  110.99  3.000
 QE4  H15  C13  C12  108.06  3.000
 QE4  H14  C13  C12  109.20  3.000
 QE4  C14  C13  C12  111.43  3.000
 QE4  C19  C14  C15  118.66  3.000
 QE4  C15  C14  C13  121.18  3.000
 QE4  C19  C14  C13  120.09  3.000
 QE4  H16  C15  C16  119.70  3.000
 QE4  H16  C15  C14  119.52  3.000
 QE4  C16  C15  C14  120.78  3.000
 QE4  H17  C16  C17  120.13  3.000
 QE4  H17  C16  C15  119.76  3.000
 QE4  C17  C16  C15  120.12  3.000
 QE4  H18  C17  C18  120.11  3.000
 QE4  H18  C17  C16  120.28  3.000
 QE4  C18  C17  C16  119.61  3.000
 QE4  H19  C18  C19  119.82  3.000
 QE4  H19  C18  C17  120.09  3.000
 QE4  C19  C18  C17  120.09  3.000
 QE4  H20  C19  C18  119.59  3.000
 QE4  H20  C19  C14  119.67  3.000
 QE4  C18  C19  C14  120.74  3.000
 QE4  O21  C20  N22  123.71  3.000
 QE4  O21  C20  C12  121.10  3.000
 QE4  N22  C20  C12  115.19  3.000
 QE4  H22  C23  H21  107.02  3.000
 QE4  H22  C23  N22  107.59  3.000
 QE4  H21  C23  N22  108.77  3.000
 QE4  H22  C23  C24  109.93  3.000
 QE4  H21  C23  C24  110.22  3.000
 QE4  N22  C23  C24  113.11  3.000
 QE4  H24  C24  H23  106.90  3.000
 QE4  H24  C24  C25  110.02  3.000
 QE4  H23  C24  C25  110.32  3.000
 QE4  H24  C24  C23  109.21  3.000
 QE4  H23  C24  C23  109.50  3.000
 QE4  C25  C24  C23  110.80  3.000
 QE4  C30  C25  C26  116.97  3.000
 QE4  C26  C25  C24  121.25  3.000
 QE4  C30  C25  C24  121.75  3.000
 QE4  H25  C26  N27  116.24  3.000
 QE4  H25  C26  C25  119.55  3.000
 QE4  N27  C26  C25  124.20  3.000
 QE4  H26  C28  N27  116.63  3.000
 QE4  H26  C28  C29  120.37  3.000
 QE4  N27  C28  C29  123.00  3.000
 QE4  H27  C29  C30  121.25  3.000
 QE4  H27  C29  C28  120.28  3.000
 QE4  C30  C29  C28  118.46  3.000
 QE4  H28  C30  C29  120.30  3.000
 QE4  H28  C30  C25  120.23  3.000
 QE4  C29  C30  C25  119.47  3.000
 QE4  H30  C31  H29  105.88  3.000
 QE4  H30  C31  C32  108.49  3.000
 QE4  H29  C31  C32  112.68  3.000
 QE4  H30  C31  C09  107.29  3.000
 QE4  H29  C31  C09  110.02  3.000
 QE4  C32  C31  C09  112.15  3.000
 QE4  C41  C32  C33  118.79  3.000
 QE4  C41  C32  C31  118.07  3.000
 QE4  C33  C32  C31  123.12  3.000
 QE4  C38  C33  C34  117.79  3.000
 QE4  C38  C33  C32  119.09  3.000
 QE4  C34  C33  C32  123.11  3.000
 QE4  H31  C34  C35  118.68  3.000
 QE4  H31  C34  C33  120.00  3.000
 QE4  C35  C34  C33  121.32  3.000
 QE4  H32  C35  C36  119.68  3.000
 QE4  H32  C35  C34  119.71  3.000
 QE4  C36  C35  C34  120.61  3.000
 QE4  H33  C36  C37  120.37  3.000
 QE4  H33  C36  C35  119.89  3.000
 QE4  C37  C36  C35  119.74  3.000
 QE4  H34  C37  C38  118.68  3.000
 QE4  H34  C37  C36  120.34  3.000
 QE4  C38  C37  C36  120.98  3.000
 QE4  C39  C38  C37  120.65  3.000
 QE4  C39  C38  C33  119.80  3.000
 QE4  C37  C38  C33  119.55  3.000
 QE4  H35  C39  C40  120.68  3.000
 QE4  H35  C39  C38  119.11  3.000
 QE4  C40  C39  C38  120.20  3.000
 QE4  H36  C40  C41  119.53  3.000
 QE4  H36  C40  C39  120.46  3.000
 QE4  C41  C40  C39  120.00  3.000
 QE4  H37  C41  C40  118.73  3.000
 QE4  H37  C41  C32  119.16  3.000
 QE4  C40  C41  C32  122.11  3.000
 QE4  H38  N08  C09  117.12  3.000
 QE4  H38  N08  C06  117.71  3.000
 QE4  C09  N08  C06  125.15  3.000
 QE4  H39  N22  C23  117.17  3.000
 QE4  H39  N22  C20  118.31  3.000
 QE4  C23  N22  C20  123.32  3.000
 QE4  C28  N27  C26  117.89  3.000
 QE4  C06  O05  C02  122.94  3.000
 QE4  C12  S11  C10  101.36  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
 QE4  CONST_01  C17  C18  C19  C14    0.00   0.0  0
 QE4  CONST_02  C17  C16  C15  C14    0.00   0.0  0
 QE4  CONST_03  C18  C19  C14  C15    0.00   0.0  0
 QE4  CONST_04  C18  C17  C16  C15    0.00   0.0  0
 QE4  CONST_05  C19  C18  C17  C16    0.00   0.0  0
 QE4  CONST_06  C19  C14  C15  C16    0.00   0.0  0
 QE4  CONST_07  C28  C29  C30  C25    0.00   0.0  0
 QE4  CONST_08  C28  N27  C26  C25    0.00   0.0  0
 QE4  CONST_09  C29  C28  N27  C26    0.00   0.0  0
 QE4  CONST_10  C29  C30  C25  C26    0.00   0.0  0
 QE4  CONST_11  N27  C28  C29  C30    0.00   0.0  0
 QE4  CONST_12  N27  C26  C25  C30    0.00   0.0  0
 QE4  CONST_13  C35  C34  C33  C32  180.00   0.0  0
 QE4  CONST_14  C37  C38  C33  C32  180.00   0.0  0
 QE4  CONST_15  C39  C38  C33  C32    0.00   0.0  0
 QE4  CONST_16  C39  C40  C41  C32    0.00   0.0  0
 QE4  CONST_17  C36  C35  C34  C33    0.00   0.0  0
 QE4  CONST_18  C36  C37  C38  C33    0.00   0.0  0
 QE4  CONST_19  C40  C39  C38  C33    0.00   0.0  0
 QE4  CONST_20  C40  C41  C32  C33    0.00   0.0  0
 QE4  CONST_21  C37  C36  C35  C34    0.00   0.0  0
 QE4  CONST_22  C37  C38  C33  C34    0.00   0.0  0
 QE4  CONST_23  C39  C38  C33  C34  180.00   0.0  0
 QE4  CONST_24  C41  C32  C33  C34  180.00   0.0  0
 QE4  CONST_25  C38  C37  C36  C35    0.00   0.0  0
 QE4  CONST_26  C38  C33  C34  C35    0.00   0.0  0
 QE4  CONST_27  C39  C38  C37  C36  180.00   0.0  0
 QE4  CONST_28  C40  C39  C38  C37  180.00   0.0  0
 QE4  CONST_29  C41  C32  C33  C38    0.00   0.0  0
 QE4  CONST_30  C41  C40  C39  C38    0.00   0.0  0
 QE4  CONST_31  C18  C19  C14  C13  180.00   0.0  0
 QE4  CONST_32  C16  C15  C14  C13  180.00   0.0  0
 QE4  CONST_33  C29  C30  C25  C24  180.00   0.0  0
 QE4  CONST_34  N27  C26  C25  C24  180.00   0.0  0
 QE4  CONST_35  C34  C33  C32  C31    0.00   0.0  0
 QE4  CONST_36  C38  C33  C32  C31  180.00   0.0  0
 QE4  CONST_37  C40  C41  C32  C31  180.00   0.0  0
 QE4  CONST_38  H19  C18  C19  C14  180.00   0.0  0
 QE4  CONST_39  H17  C16  C15  C14  180.00   0.0  0
 QE4  CONST_40  H20  C19  C14  C15  180.00   0.0  0
 QE4  CONST_41  H18  C17  C16  C15  180.00   0.0  0
 QE4  CONST_42  H16  C15  C16  C17  180.00   0.0  0
 QE4  CONST_43  H27  C29  C30  C25  180.00   0.0  0
 QE4  CONST_44  H26  C28  N27  C26  180.00   0.0  0
 QE4  CONST_45  H28  C30  C25  C26  180.00   0.0  0
 QE4  CONST_46  H25  C26  N27  C28  180.00   0.0  0
 QE4  CONST_47  H31  C34  C33  C32    0.00   0.0  0
 QE4  CONST_48  H36  C40  C41  C32  180.00   0.0  0
 QE4  CONST_49  H32  C35  C34  C33  180.00   0.0  0
 QE4  CONST_50  H34  C37  C38  C33  180.00   0.0  0
 QE4  CONST_51  H35  C39  C38  C33  180.00   0.0  0
 QE4  CONST_52  H37  C41  C32  C33  180.00   0.0  0
 QE4  CONST_53  H33  C36  C35  C34  180.00   0.0  0
 QE4  CONST_54  C23  N22  C20  C12  180.00   0.0  0
 QE4  CONST_55  O21  C20  N22  C23    0.00   0.0  0
 QE4  CONST_56  H39  N22  C20  C12    0.00   0.0  0
 QE4  Var_01    C33  C32  C31  C09  102.18  30.0  3
 QE4  Var_02    C19  C14  C13  C12  -70.66  30.0  2
 QE4  Var_03    C30  C25  C24  C23  -86.22  30.0  2
 QE4  Var_04    N22  C23  C24  C25  177.98  30.0  3
 QE4  Var_05    N08  C06  O05  C02  179.14  30.0  3
 QE4  Var_06    O05  C06  N08  C09  179.87  30.0  1
 QE4  Var_07    C24  C23  N22  C20   84.39  30.0  3
 QE4  Var_08    H7   C04  C02  C01   57.35  30.0  3
 QE4  Var_09    H4   C03  C02  C01   63.76  30.0  3
 QE4  Var_10    H1   C01  C02  C03  176.34  30.0  3
 QE4  Var_11    H11  C10  S11  C12  132.12  30.0  2

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
 QE4  chir_01  C09  C31  N08  C10  positiv
 QE4  chir_02  C12  S11  C13  C20  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
 QE4  plan-1  C13  0.020
 QE4  plan-1  C14  0.020
 QE4  plan-1  C15  0.020
 QE4  plan-1  C16  0.020
 QE4  plan-1  C17  0.020
 QE4  plan-1  C18  0.020
 QE4  plan-1  C19  0.020
 QE4  plan-1  H16  0.020
 QE4  plan-1  H17  0.020
 QE4  plan-1  H18  0.020
 QE4  plan-1  H19  0.020
 QE4  plan-1  H20  0.020
 QE4  plan-2  C24  0.020
 QE4  plan-2  C25  0.020
 QE4  plan-2  C26  0.020
 QE4  plan-2  C28  0.020
 QE4  plan-2  C29  0.020
 QE4  plan-2  C30  0.020
 QE4  plan-2  N27  0.020
 QE4  plan-2  H25  0.020
 QE4  plan-2  H26  0.020
 QE4  plan-2  H27  0.020
 QE4  plan-2  H28  0.020
 QE4  plan-3  C31  0.020
 QE4  plan-3  C32  0.020
 QE4  plan-3  C33  0.020
 QE4  plan-3  C34  0.020
 QE4  plan-3  C35  0.020
 QE4  plan-3  C36  0.020
 QE4  plan-3  C37  0.020
 QE4  plan-3  C38  0.020
 QE4  plan-3  C39  0.020
 QE4  plan-3  C40  0.020
 QE4  plan-3  C41  0.020
 QE4  plan-3  H31  0.020
 QE4  plan-3  H32  0.020
 QE4  plan-3  H33  0.020
 QE4  plan-3  H34  0.020
 QE4  plan-3  H35  0.020
 QE4  plan-3  H36  0.020
 QE4  plan-3  H37  0.020
 QE4  plan-4  C12  0.020
 QE4  plan-4  C20  0.020
 QE4  plan-4  C23  0.020
 QE4  plan-4  N22  0.020
 QE4  plan-4  O21  0.020
 QE4  plan-4  H39  0.020
 QE4  plan-5  C06  0.020
 QE4  plan-5  N08  0.020
 QE4  plan-5  O05  0.020
 QE4  plan-5  O07  0.020

