# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 12:52:20 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
#
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
 QES  QES  'tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate'  ligand  77  40  .  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_QES
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
 QES  C01  C  CH3   0  -0.668  -1.9911  -4.1381   0.5197
 QES  C02  C  CT    0   0.193  -3.2573  -3.3400   0.8050
 QES  C03  C  CH3   0  -0.674  -4.2663  -3.4411  -0.3321
 QES  C04  C  CH3   0  -0.660  -3.8876  -3.8324   2.1021
 QES  C06  C  C     0   0.772  -2.4125  -1.1240   0.1984
 QES  C09  C  CH1   0  -0.069  -2.0900   1.2984  -0.1477
 QES  C10  C  CH2   0  -0.570  -0.6004   1.3108  -0.4718
 QES  C12  C  CH2   0  -0.590   2.0524   1.0672   0.3316
 QES  C13  C  CH1   0  -0.182   2.7529  -0.2953   0.2266
 QES  C15  C  CR6   0   0.354   2.2790  -2.5661  -0.5726
 QES  C16  C  CR16  0  -0.348   1.3423  -3.4618  -1.1082
 QES  C17  C  CR16  0  -0.245   1.6333  -4.8076  -1.2276
 QES  C18  C  CR16  0  -0.292   2.8697  -5.3060  -0.8270
 QES  C19  C  CR16  0  -0.248   3.8001  -4.4265  -0.2962
 QES  C20  C  CR16  0  -0.334   3.5161  -3.0721  -0.1614
 QES  C21  C  C     0   0.534   4.0630  -0.0287  -0.5266
 QES  C24  C  CH2   0  -0.387   6.4088   0.6531  -0.2063
 QES  C25  C  CR6   0   0.033   6.6192   2.1405  -0.1032
 QES  C26  C  CR16  0  -0.105   7.6341   2.6653   0.6868
 QES  C28  C  CR16  0  -0.069   7.0921   4.8112   0.1676
 QES  C29  C  CR16  0  -0.316   6.0457   4.3998  -0.6475
 QES  C30  C  CR16  0  -0.179   5.8080   3.0433  -0.7840
 QES  C31  C  CH2   0  -0.549  -2.8989   1.4804  -1.4458
 QES  C32  C  CR5   0   0.035  -4.3688   1.3661  -1.2406
 QES  C33  C  CR15  0  -0.085  -5.1614   0.3105  -1.5921
 QES  C35  C  CR56  0   0.352  -6.5337   1.7626  -0.6088
 QES  C36  C  CR56  0   0.030  -5.2321   2.3134  -0.6002
 QES  C37  C  CR16  0  -0.378  -5.0329   3.5763  -0.0300
 QES  C38  C  CR16  0  -0.268  -6.1150   4.2497   0.5024
 QES  C39  C  CR16  0  -0.285  -7.4017   3.6854   0.4786
 QES  C40  C  CR16  0  -0.306  -7.6291   2.4395  -0.0744
 QES  N08  N  NH1   0  -0.657  -2.4950   0.1498   0.6332
 QES  N14  N  NH1   0  -0.685   1.9392  -1.2276  -0.4937
 QES  N23  N  NH1   0  -0.617   5.1071   0.2440   0.2718
 QES  N27  N  N     0  -0.400   7.8742   3.9649   0.8239
 QES  N34  N  NR15  0  -0.690  -6.4547   0.5436  -1.2150
 QES  O05  O  O2    0  -0.505  -2.9692  -1.9459   1.0896
 QES  O07  O  O     0  -0.512  -1.8809  -1.4620  -0.8415
 QES  O22  O  O     0  -0.473   4.1108  -0.0157  -1.7445
 QES  S11  S  S2    0  -0.011   0.3755   0.9707   1.0262
 QES  H1   H  HCH3  0   0.232  -1.2340  -3.9627   1.2857
 QES  H2   H  HCH3  0   0.229  -2.2326  -5.2019   0.5354
 QES  H3   H  HCH3  0   0.251  -1.5602  -3.9066  -0.4494
 QES  H4   H  HCH3  0   0.238  -4.5310  -4.4863  -0.4943
 QES  H5   H  HCH3  0   0.233  -5.1828  -2.9032  -0.0834
 QES  H6   H  HCH3  0   0.244  -3.8756  -3.0499  -1.2699
 QES  H7   H  HCH3  0   0.237  -3.1835  -3.7711   2.9335
 QES  H8   H  HCH3  0   0.237  -4.7770  -3.2547   2.3585
 QES  H9   H  HCH3  0   0.230  -4.1871  -4.8748   1.9954
 QES  H10  H  HCH1  0   0.273  -2.2905   2.1537   0.5011
 QES  H11  H  HCH2  0   0.271  -0.3639   0.5787  -1.2428
 QES  H12  H  HCH2  0   0.285  -0.3348   2.2985  -0.8507
 QES  H13  H  HCH2  0   0.297   2.6475   1.7258   0.9635
 QES  H14  H  HCH2  0   0.294   1.9821   1.5310  -0.6537
 QES  H15  H  HCH1  0   0.265   2.9794  -0.6476   1.2449
 QES  H16  H  HCR6  0   0.257   0.3769  -3.0865  -1.4267
 QES  H17  H  HCR6  0   0.251   0.8855  -5.4742  -1.6389
 QES  H18  H  HCR6  0   0.246   3.0981  -6.3589  -0.9244
 QES  H19  H  HCR6  0   0.252   4.7653  -4.7912   0.0319
 QES  H20  H  HCR6  0   0.255   4.2695  -2.4317   0.2787
 QES  H21  H  HCH2  0   0.276   6.5145   0.3256  -1.2402
 QES  H22  H  HCH2  0   0.277   7.1711   0.1297   0.3716
 QES  H23  H  HCR6  0   0.260   8.2860   1.9948   1.2390
 QES  H24  H  HCR6  0   0.265   7.3041   5.8672   0.2930
 QES  H25  H  HCR6  0   0.273   5.4364   5.1289  -1.1637
 QES  H26  H  HCR6  0   0.269   5.0044   2.6915  -1.4194
 QES  H27  H  HCH2  0   0.247  -2.6442   2.4629  -1.8537
 QES  H28  H  HCH2  0   0.254  -2.5724   0.7464  -2.1840
 QES  H29  H  HCR5  0   0.276  -4.8926  -0.6047  -2.0969
 QES  H30  H  HCR6  0   0.239  -4.0455   4.0223  -0.0055
 QES  H31  H  HCR6  0   0.245  -5.9730   5.2267   0.9463
 QES  H32  H  HCR6  0   0.248  -8.2315   4.2376   0.9009
 QES  H33  H  HCR6  0   0.258  -8.6222   2.0085  -0.0944
 QES  H34  H  HNH1  0   0.398  -3.0672   0.3284   1.4416
 QES  H35  H  HNH1  0   0.378   0.9484  -1.0800  -0.3526
 QES  H36  H  HNH1  0   0.408   4.9722   0.2195   1.2706
 QES  H37  H  HNR5  0   0.407  -7.2273  -0.0773  -1.3866

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
 QES  C03  C02  single    1.524  0.020  1.524
 QES  N34  C33  aromatic  1.367  0.020  1.367
 QES  N34  C35  aromatic  1.364  0.020  1.364
 QES  C01  C02  single    1.524  0.020  1.524
 QES  C28  C29  aromatic  1.389  0.020  1.389
 QES  C28  N27  aromatic  1.326  0.020  1.326
 QES  C33  C32  aromatic  1.366  0.020  1.366
 QES  C29  C30  aromatic  1.384  0.020  1.384
 QES  C02  O05  single    1.452  0.020  1.452
 QES  C02  C04  single    1.524  0.020  1.524
 QES  C35  C40  aromatic  1.394  0.020  1.394
 QES  C35  C36  aromatic  1.413  0.020  1.413
 QES  O07  C06  double    1.216  0.020  1.216
 QES  C40  C39  aromatic  1.382  0.020  1.382
 QES  O05  C06  single    1.334  0.020  1.334
 QES  N27  C26  aromatic  1.329  0.020  1.329
 QES  C32  C36  aromatic  1.433  0.020  1.433
 QES  C32  C31  single    1.489  0.020  1.489
 QES  C06  N08  single    1.349  0.020  1.349
 QES  C30  C25  aromatic  1.392  0.020  1.392
 QES  C36  C37  aromatic  1.400  0.020  1.400
 QES  C39  C38  aromatic  1.405  0.020  1.405
 QES  C31  C09  single    1.540  0.020  1.540
 QES  C26  C25  aromatic  1.389  0.020  1.389
 QES  N08  C09  single    1.447  0.020  1.447
 QES  C25  C24  single    1.506  0.020  1.506
 QES  C37  C38  aromatic  1.381  0.020  1.381
 QES  C09  C10  single    1.525  0.020  1.525
 QES  C24  N23  single    1.446  0.020  1.446
 QES  C10  S11  single    1.820  0.020  1.820
 QES  N23  C21  single    1.342  0.020  1.342
 QES  C20  C19  aromatic  1.390  0.020  1.390
 QES  C20  C15  aromatic  1.398  0.020  1.398
 QES  O22  C21  double    1.219  0.020  1.219
 QES  N14  C15  single    1.383  0.020  1.383
 QES  N14  C13  single    1.432  0.020  1.432
 QES  C21  C13  single    1.535  0.020  1.535
 QES  C19  C18  aromatic  1.386  0.020  1.386
 QES  C15  C16  aromatic  1.402  0.020  1.402
 QES  C12  C13  single    1.536  0.020  1.536
 QES  C12  S11  single    1.818  0.020  1.818
 QES  C18  C17  aromatic  1.392  0.020  1.392
 QES  C16  C17  aromatic  1.382  0.020  1.382
 QES  C01  H1   single    0.970  0.020  1.090
 QES  C01  H2   single    0.970  0.020  1.090
 QES  C01  H3   single    0.970  0.020  1.090
 QES  C03  H4   single    0.970  0.020  1.090
 QES  C03  H5   single    0.970  0.020  1.090
 QES  C03  H6   single    0.970  0.020  1.090
 QES  C04  H7   single    0.970  0.020  1.090
 QES  C04  H8   single    0.970  0.020  1.090
 QES  C04  H9   single    0.970  0.020  1.090
 QES  C09  H10  single    0.970  0.020  1.090
 QES  C10  H11  single    0.970  0.020  1.090
 QES  C10  H12  single    0.970  0.020  1.090
 QES  C12  H13  single    0.970  0.020  1.090
 QES  C12  H14  single    0.970  0.020  1.090
 QES  C13  H15  single    0.970  0.020  1.090
 QES  C16  H16  single    0.930  0.020  1.080
 QES  C17  H17  single    0.930  0.020  1.080
 QES  C18  H18  single    0.930  0.020  1.080
 QES  C19  H19  single    0.930  0.020  1.080
 QES  C20  H20  single    0.930  0.020  1.080
 QES  C24  H21  single    0.970  0.020  1.090
 QES  C24  H22  single    0.970  0.020  1.090
 QES  C26  H23  single    0.930  0.020  1.080
 QES  C28  H24  single    0.930  0.020  1.080
 QES  C29  H25  single    0.930  0.020  1.080
 QES  C30  H26  single    0.930  0.020  1.080
 QES  C31  H27  single    0.970  0.020  1.090
 QES  C31  H28  single    0.970  0.020  1.090
 QES  C33  H29  single    0.930  0.020  1.080
 QES  C37  H30  single    0.930  0.020  1.080
 QES  C38  H31  single    0.930  0.020  1.080
 QES  C39  H32  single    0.930  0.020  1.080
 QES  C40  H33  single    0.930  0.020  1.080
 QES  N08  H34  single    0.860  0.020  1.020
 QES  N14  H35  single    0.890  0.020  1.040
 QES  N23  H36  single    0.860  0.020  1.020
 QES  N34  H37  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
 QES  H3   C01  H2   107.98  3.000
 QES  H3   C01  H1   108.48  3.000
 QES  H2   C01  H1   107.47  3.000
 QES  H3   C01  C02  112.66  3.000
 QES  H2   C01  C02  108.91  3.000
 QES  H1   C01  C02  111.16  3.000
 QES  O05  C02  C04  103.03  3.000
 QES  C04  C02  C03  109.87  3.000
 QES  O05  C02  C03  109.96  3.000
 QES  C04  C02  C01  109.51  3.000
 QES  O05  C02  C01  112.01  3.000
 QES  C03  C02  C01  112.08  3.000
 QES  H6   C03  H5   108.70  3.000
 QES  H6   C03  H4   107.66  3.000
 QES  H5   C03  H4   107.60  3.000
 QES  H6   C03  C02  112.42  3.000
 QES  H5   C03  C02  110.70  3.000
 QES  H4   C03  C02  109.60  3.000
 QES  H9   C04  H8   107.78  3.000
 QES  H9   C04  H7   107.79  3.000
 QES  H8   C04  H7   108.49  3.000
 QES  H9   C04  C02  109.84  3.000
 QES  H8   C04  C02  111.48  3.000
 QES  H7   C04  C02  111.31  3.000
 QES  O07  C06  O05  125.63  3.000
 QES  O05  C06  N08  109.94  3.000
 QES  O07  C06  N08  124.41  3.000
 QES  H10  C09  N08  104.46  3.000
 QES  H10  C09  C31  108.16  3.000
 QES  N08  C09  C31  113.68  3.000
 QES  H10  C09  C10  107.41  3.000
 QES  N08  C09  C10  113.25  3.000
 QES  C31  C09  C10  109.45  3.000
 QES  H12  C10  H11  108.05  3.000
 QES  H12  C10  S11  108.94  3.000
 QES  H11  C10  S11  109.91  3.000
 QES  H12  C10  C09  108.62  3.000
 QES  H11  C10  C09  110.92  3.000
 QES  S11  C10  C09  110.33  3.000
 QES  H14  C12  H13  107.57  3.000
 QES  H14  C12  S11  107.95  3.000
 QES  H13  C12  S11  108.32  3.000
 QES  H14  C12  C13  110.17  3.000
 QES  H13  C12  C13  109.08  3.000
 QES  S11  C12  C13  113.57  3.000
 QES  H15  C13  N14  111.95  3.000
 QES  H15  C13  C21  109.51  3.000
 QES  N14  C13  C21  110.57  3.000
 QES  H15  C13  C12  108.33  3.000
 QES  C21  C13  C12  105.59  3.000
 QES  N14  C13  C12  110.67  3.000
 QES  N14  C15  C20  123.41  3.000
 QES  N14  C15  C16  118.41  3.000
 QES  C20  C15  C16  118.18  3.000
 QES  H16  C16  C17  119.96  3.000
 QES  H16  C16  C15  119.09  3.000
 QES  C17  C16  C15  120.95  3.000
 QES  H17  C17  C18  120.15  3.000
 QES  H17  C17  C16  119.13  3.000
 QES  C18  C17  C16  120.72  3.000
 QES  H18  C18  C19  120.69  3.000
 QES  H18  C18  C17  120.67  3.000
 QES  C19  C18  C17  118.63  3.000
 QES  H19  C19  C20  118.74  3.000
 QES  H19  C19  C18  120.05  3.000
 QES  C20  C19  C18  121.21  3.000
 QES  H20  C20  C19  118.27  3.000
 QES  H20  C20  C15  121.42  3.000
 QES  C19  C20  C15  120.30  3.000
 QES  O22  C21  N23  124.17  3.000
 QES  O22  C21  C13  121.72  3.000
 QES  N23  C21  C13  114.04  3.000
 QES  H22  C24  H21  106.91  3.000
 QES  H22  C24  N23  108.56  3.000
 QES  H21  C24  N23  108.42  3.000
 QES  H22  C24  C25  109.89  3.000
 QES  H21  C24  C25  110.38  3.000
 QES  N23  C24  C25  112.50  3.000
 QES  C30  C25  C26  117.32  3.000
 QES  C26  C25  C24  120.95  3.000
 QES  C30  C25  C24  121.73  3.000
 QES  H23  C26  N27  116.29  3.000
 QES  H23  C26  C25  119.64  3.000
 QES  N27  C26  C25  124.08  3.000
 QES  H24  C28  N27  116.68  3.000
 QES  H24  C28  C29  120.24  3.000
 QES  N27  C28  C29  123.08  3.000
 QES  H25  C29  C30  121.14  3.000
 QES  H25  C29  C28  120.33  3.000
 QES  C30  C29  C28  118.53  3.000
 QES  H26  C30  C29  120.24  3.000
 QES  H26  C30  C25  120.58  3.000
 QES  C29  C30  C25  119.18  3.000
 QES  H28  C31  H27  106.40  3.000
 QES  H28  C31  C32  109.70  3.000
 QES  H27  C31  C32  110.50  3.000
 QES  H28  C31  C09  109.49  3.000
 QES  H27  C31  C09  107.34  3.000
 QES  C32  C31  C09  113.16  3.000
 QES  C36  C32  C33  106.04  3.000
 QES  C36  C32  C31  127.29  3.000
 QES  C33  C32  C31  126.64  3.000
 QES  H29  C33  N34  120.61  3.000
 QES  H29  C33  C32  129.14  3.000
 QES  N34  C33  C32  110.25  3.000
 QES  N34  C35  C40  130.53  3.000
 QES  C40  C35  C36  122.14  3.000
 QES  N34  C35  C36  107.32  3.000
 QES  C37  C36  C35  119.02  3.000
 QES  C37  C36  C32  133.85  3.000
 QES  C35  C36  C32  107.13  3.000
 QES  H30  C37  C38  120.29  3.000
 QES  H30  C37  C36  120.68  3.000
 QES  C38  C37  C36  119.03  3.000
 QES  H31  C38  C39  119.31  3.000
 QES  H31  C38  C37  119.69  3.000
 QES  C39  C38  C37  121.00  3.000
 QES  H32  C39  C40  119.33  3.000
 QES  H32  C39  C38  119.37  3.000
 QES  C40  C39  C38  121.30  3.000
 QES  H33  C40  C39  121.14  3.000
 QES  H33  C40  C35  121.35  3.000
 QES  C39  C40  C35  117.50  3.000
 QES  H34  N08  C09  116.87  3.000
 QES  H34  N08  C06  117.48  3.000
 QES  C09  N08  C06  123.97  3.000
 QES  H35  N14  C15  112.94  3.000
 QES  H35  N14  C13  113.04  3.000
 QES  C15  N14  C13  121.28  3.000
 QES  H36  N23  C24  117.06  3.000
 QES  H36  N23  C21  118.70  3.000
 QES  C24  N23  C21  124.13  3.000
 QES  C28  N27  C26  117.81  3.000
 QES  H37  N34  C35  125.67  3.000
 QES  H37  N34  C33  125.05  3.000
 QES  C35  N34  C33  109.26  3.000
 QES  C06  O05  C02  122.92  3.000
 QES  C12  S11  C10   99.80  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
 QES  CONST_01  C18  C19  C20  C15     0.00   0.0  0
 QES  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 QES  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 QES  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 QES  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 QES  CONST_06  C20  C15  C16  C17     0.00   0.0  0
 QES  CONST_07  C28  C29  C30  C25     0.00   0.0  0
 QES  CONST_08  C28  N27  C26  C25     0.00   0.0  0
 QES  CONST_09  C29  C28  N27  C26     0.00   0.0  0
 QES  CONST_10  C29  C30  C25  C26     0.00   0.0  0
 QES  CONST_11  N27  C28  C29  C30     0.00   0.0  0
 QES  CONST_12  N27  C26  C25  C30     0.00   0.0  0
 QES  CONST_13  C35  N34  C33  C32     0.00   0.0  0
 QES  CONST_14  N34  C35  C36  C32     0.00   0.0  0
 QES  CONST_15  C40  C35  C36  C32   180.00   0.0  0
 QES  CONST_16  C38  C37  C36  C32   180.00   0.0  0
 QES  CONST_17  C40  C35  N34  C33   180.00   0.0  0
 QES  CONST_18  C36  C35  N34  C33     0.00   0.0  0
 QES  CONST_19  C35  C36  C32  C33     0.00   0.0  0
 QES  CONST_20  C37  C36  C32  C33   180.00   0.0  0
 QES  CONST_21  C38  C39  C40  C35     0.00   0.0  0
 QES  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 QES  CONST_23  C39  C40  C35  C36     0.00   0.0  0
 QES  CONST_24  N34  C33  C32  C36     0.00   0.0  0
 QES  CONST_25  C39  C38  C37  C36     0.00   0.0  0
 QES  CONST_26  N34  C35  C36  C37   180.00   0.0  0
 QES  CONST_27  C40  C35  C36  C37     0.00   0.0  0
 QES  CONST_28  C40  C39  C38  C37     0.00   0.0  0
 QES  CONST_29  N34  C35  C40  C39   180.00   0.0  0
 QES  CONST_30  N14  C15  C16  C17   180.00   0.0  0
 QES  CONST_31  N14  C15  C20  C19   180.00   0.0  0
 QES  CONST_32  C29  C30  C25  C24   180.00   0.0  0
 QES  CONST_33  N27  C26  C25  C24   180.00   0.0  0
 QES  CONST_34  N34  C33  C32  C31   180.00   0.0  0
 QES  CONST_35  C35  C36  C32  C31   180.00   0.0  0
 QES  CONST_36  C37  C36  C32  C31     0.00   0.0  0
 QES  CONST_37  H19  C19  C20  C15   180.00   0.0  0
 QES  CONST_38  H17  C17  C16  C15   180.00   0.0  0
 QES  CONST_39  H20  C20  C15  C16   180.00   0.0  0
 QES  CONST_40  H18  C18  C17  C16   180.00   0.0  0
 QES  CONST_41  H16  C16  C17  C18   180.00   0.0  0
 QES  CONST_42  H25  C29  C30  C25   180.00   0.0  0
 QES  CONST_43  H24  C28  N27  C26   180.00   0.0  0
 QES  CONST_44  H26  C30  C25  C26   180.00   0.0  0
 QES  CONST_45  H23  C26  N27  C28   180.00   0.0  0
 QES  CONST_46  H37  N34  C33  C32   180.00   0.0  0
 QES  CONST_47  H30  C37  C36  C32     0.00   0.0  0
 QES  CONST_48  H29  C33  N34  C35   180.00   0.0  0
 QES  CONST_49  H32  C39  C40  C35   180.00   0.0  0
 QES  CONST_50  H33  C40  C35  C36   180.00   0.0  0
 QES  CONST_51  H31  C38  C37  C36   180.00   0.0  0
 QES  CONST_52  C20  C15  N14  C13     0.00   0.0  0
 QES  CONST_53  C16  C15  N14  C13   180.00   0.0  0
 QES  CONST_55  C24  N23  C21  C13   180.00   0.0  0
 QES  CONST_56  O22  C21  N23  C24     0.00   0.0  0
 QES  CONST_57  H36  N23  C21  C13     0.00   0.0  0
 QES  Var_01    C33  C32  C31  C09  -105.37  30.0  3
 QES  Var_02    N23  C24  C25  C26   118.65  30.0  2
 QES  Var_03    C25  C24  N23  C21   100.19  30.0  1
 QES  Var_04    O07  C06  O05  C02   -13.10  30.0  3
 QES  Var_05    C13  C12  S11  C10  -108.47  30.0  1
 QES  Var_06    H4   C03  C02  C01    58.64  30.0  3
 QES  Var_07    H7   C04  C02  C01    56.44  30.0  3
 QES  Var_08    H1   C01  C02  C03   173.35  30.0  3
 QES  Var_09    H11  C10  S11  C12    57.84  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
 QES  chir_01  C09  C31  N08  C10  negativ
 QES  chir_02  C13  N14  C21  C12  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
 QES  plan-1  C15  0.020
 QES  plan-1  C16  0.020
 QES  plan-1  C17  0.020
 QES  plan-1  C18  0.020
 QES  plan-1  C19  0.020
 QES  plan-1  C20  0.020
 QES  plan-1  N14  0.020
 QES  plan-1  H16  0.020
 QES  plan-1  H17  0.020
 QES  plan-1  H18  0.020
 QES  plan-1  H19  0.020
 QES  plan-1  H20  0.020
 QES  plan-2  C24  0.020
 QES  plan-2  C25  0.020
 QES  plan-2  C26  0.020
 QES  plan-2  C28  0.020
 QES  plan-2  C29  0.020
 QES  plan-2  C30  0.020
 QES  plan-2  N27  0.020
 QES  plan-2  H23  0.020
 QES  plan-2  H24  0.020
 QES  plan-2  H25  0.020
 QES  plan-2  H26  0.020
 QES  plan-3  C31  0.020
 QES  plan-3  C32  0.020
 QES  plan-3  C33  0.020
 QES  plan-3  C35  0.020
 QES  plan-3  C36  0.020
 QES  plan-3  C37  0.020
 QES  plan-3  C38  0.020
 QES  plan-3  C39  0.020
 QES  plan-3  C40  0.020
 QES  plan-3  N34  0.020
 QES  plan-3  H29  0.020
 QES  plan-3  H30  0.020
 QES  plan-3  H31  0.020
 QES  plan-3  H32  0.020
 QES  plan-3  H33  0.020
 QES  plan-3  H37  0.020
 QES  plan-4  C13  0.020
 QES  plan-4  C21  0.020
 QES  plan-4  C24  0.020
 QES  plan-4  N23  0.020
 QES  plan-4  O22  0.020
 QES  plan-4  H36  0.020
 QES  plan-5  C13  0.020
 QES  plan-5  C15  0.020
 QES  plan-5  N14  0.020
 QES  plan-5  H35  0.020
 QES  plan-6  C06  0.020
 QES  plan-6  N08  0.020
 QES  plan-6  O05  0.020
 QES  plan-6  O07  0.020

