# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:22:35 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-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)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
 QEA  QEA  'tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate'  ligand  78  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 OK
;

data_comp_QEA
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
 QEA  C10  C  CH2   0  -0.558    1.2785   0.6284   0.7314
 QEA  C12  C  CH1   0  -0.510   -1.3985   0.9111   0.1188
 QEA  C13  C  CH2   0  -0.492   -1.4702   2.4449   0.0024
 QEA  C14  C  CR6   0   0.106   -2.7673   2.9653   0.5594
 QEA  C01  C  CH3   0  -0.670    2.1995  -4.9783   0.6959
 QEA  C02  C  CT    0   0.192    3.5141  -4.3900   0.1972
 QEA  C03  C  CH3   0  -0.674    4.5832  -4.3881   1.2839
 QEA  C04  C  CH3   0  -0.659    4.0103  -5.1764  -1.0102
 QEA  C06  C  C     0   0.773    2.9284  -2.0264   0.4147
 QEA  C09  C  CH1   0  -0.074    2.7111   0.4222   0.2536
 QEA  C15  C  CR16  0  -0.306   -2.9633   3.0435   1.9367
 QEA  C16  C  CR16  0  -0.241   -4.1928   3.4203   2.4591
 QEA  C17  C  CR16  0  -0.266   -5.2463   3.7302   1.6078
 QEA  C18  C  CR16  0  -0.243   -5.0581   3.6677   0.2335
 QEA  C19  C  CR16  0  -0.290   -3.8272   3.2870  -0.2848
 QEA  C20  C  C     0   0.587   -2.5739   0.3077  -0.6262
 QEA  C23  C  CH2   0  -0.233   -4.9241  -0.3207  -0.4089
 QEA  C24  C  CH2   0  -0.572   -5.9699  -0.2724   0.6995
 QEA  C25  C  CR6   0   0.031   -7.3511  -0.4549   0.1456
 QEA  C26  C  CR16  0  -0.099   -7.9309  -1.7162   0.0493
 QEA  C28  C  CR16  0  -0.073   -9.8294  -0.9042  -0.9044
 QEA  C29  C  CR16  0  -0.318   -9.3542   0.3981  -0.8572
 QEA  C30  C  CR16  0  -0.185   -8.0947   0.6213  -0.3249
 QEA  C31  C  CH2   0  -0.547    3.7052   0.7860   1.3737
 QEA  C32  C  CR5   0   0.032    5.1141   0.4566   1.0209
 QEA  C33  C  CR15  0  -0.082    5.8795  -0.5379   1.5600
 QEA  C35  C  CR56  0   0.351    7.1626   0.3956  -0.0028
 QEA  C36  C  CR56  0   0.029    5.9206   1.0705   0.0073
 QEA  C37  C  CR16  0  -0.380    5.7152   2.1268  -0.8883
 QEA  C38  C  CR16  0  -0.269    6.7325   2.4793  -1.7541
 QEA  C39  C  CR16  0  -0.285    7.9598   1.7957  -1.7453
 QEA  C40  C  CR16  0  -0.306    8.1927   0.7495  -0.8730
 QEA  N08  N  NH1   0  -0.659    2.9305  -0.8910  -0.3144
 QEA  N22  N  NH1   0  -0.627   -3.6148  -0.0368   0.1403
 QEA  N27  N  N     0  -0.401   -9.1350  -1.9449  -0.4598
 QEA  N34  N  NR15  0  -0.690    7.1033  -0.5769   0.9510
 QEA  O05  O  O2    0  -0.504    3.3215  -3.0548  -0.3385
 QEA  O07  O  O     0  -0.516    2.5928  -2.0916   1.5804
 QEA  O21  O  O     0  -0.487   -2.5717   0.2094  -1.8447
 QEA  S11  S  S2    0   0.018    0.1189   0.2221  -0.6071
 QEA  H1   H  HCH2  0   0.277    1.0554   0.0157   1.6045
 QEA  H2   H  HCH2  0   0.273    1.1570   1.6759   1.0129
 QEA  H3   H  HCH1  0   0.300   -1.4271   0.6266   1.1750
 QEA  H4   H  HCH2  0   0.271   -0.6237   2.8764   0.5405
 QEA  H5   H  HCH2  0   0.263   -1.3607   2.7267  -1.0462
 QEA  H6   H  HCH3  0   0.234    1.4273  -4.9164  -0.0724
 QEA  H7   H  HCH3  0   0.232    2.3445  -6.0328   0.9338
 QEA  H8   H  HCH3  0   0.245    1.8415  -4.4794   1.5927
 QEA  H9   H  HCH3  0   0.246    4.2509  -3.8922   2.1928
 QEA  H10  H  HCH3  0   0.235    4.8379  -5.4166   1.5414
 QEA  H11  H  HCH3  0   0.233    5.4946  -3.9002   0.9337
 QEA  H12  H  HCH3  0   0.237    4.9397  -4.7587  -1.4008
 QEA  H13  H  HCH3  0   0.230    4.2035  -6.2101  -0.7240
 QEA  H14  H  HCH3  0   0.237    3.2710  -5.1854  -1.8128
 QEA  H15  H  HCH1  0   0.269    2.8769   1.1113  -0.5769
 QEA  H16  H  HCR6  0   0.250   -2.1472   2.8002   2.6079
 QEA  H17  H  HCR6  0   0.256   -4.3288   3.4725   3.5317
 QEA  H18  H  HCR6  0   0.256   -6.2060   4.0238   2.0130
 QEA  H19  H  HCR6  0   0.254   -5.8716   3.9134  -0.4377
 QEA  H20  H  HCR6  0   0.250   -3.6924   3.2278  -1.3587
 QEA  H21  H  HCH2  0   0.248   -4.9359  -1.2999  -0.8947
 QEA  H22  H  HCH2  0   0.242   -5.1647   0.4239  -1.1729
 QEA  H23  H  HCH2  0   0.267   -5.7580  -1.0463   1.4415
 QEA  H24  H  HCH2  0   0.262   -5.9052   0.6928   1.2105
 QEA  H25  H  HCR6  0   0.258   -7.3886  -2.5846   0.4124
 QEA  H26  H  HCR6  0   0.263  -10.8109  -1.1145  -1.3144
 QEA  H27  H  HCR6  0   0.271   -9.9597   1.2149  -1.2256
 QEA  H28  H  HCR6  0   0.261   -7.6937   1.6268  -0.2672
 QEA  H29  H  HCH2  0   0.246    3.5967   1.8573   1.5675
 QEA  H30  H  HCH2  0   0.253    3.4273   0.2745   2.2959
 QEA  H31  H  HCR5  0   0.276    5.6393  -1.2334   2.3492
 QEA  H32  H  HCR6  0   0.240    4.7754   2.6665  -0.9028
 QEA  H33  H  HCR6  0   0.245    6.5879   3.2951  -2.4507
 QEA  H34  H  HCR6  0   0.248    8.7388   2.0954  -2.4345
 QEA  H35  H  HCR6  0   0.258    9.1405   0.2259  -0.8657
 QEA  H36  H  HNH1  0   0.398    3.3274  -0.9305  -1.2382
 QEA  H37  H  HNH1  0   0.405   -3.5496   0.1199   1.1337
 QEA  H38  H  HNR5  0   0.407    7.8492  -1.2059   1.1957

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
 QEA  C04  C02  single    1.524  0.020  1.524
 QEA  C03  C02  single    1.524  0.020  1.524
 QEA  C02  O05  single    1.452  0.020  1.452
 QEA  C02  C01  single    1.524  0.020  1.524
 QEA  C38  C37  aromatic  1.382  0.020  1.382
 QEA  C38  C39  aromatic  1.405  0.020  1.405
 QEA  O05  C06  single    1.334  0.020  1.334
 QEA  C37  C36  aromatic  1.400  0.020  1.400
 QEA  C39  C40  aromatic  1.382  0.020  1.382
 QEA  C28  C29  aromatic  1.387  0.020  1.387
 QEA  C28  N27  aromatic  1.328  0.020  1.328
 QEA  C29  C30  aromatic  1.385  0.020  1.385
 QEA  C06  O07  double    1.215  0.020  1.215
 QEA  C06  N08  single    1.349  0.020  1.349
 QEA  C36  C32  aromatic  1.433  0.020  1.433
 QEA  C36  C35  aromatic  1.414  0.020  1.414
 QEA  C31  C32  single    1.489  0.020  1.489
 QEA  C31  C09  single    1.541  0.020  1.541
 QEA  C40  C35  aromatic  1.394  0.020  1.394
 QEA  C32  C33  aromatic  1.366  0.020  1.366
 QEA  N27  C26  aromatic  1.327  0.020  1.327
 QEA  C35  N34  aromatic  1.363  0.020  1.363
 QEA  N08  C09  single    1.448  0.020  1.448
 QEA  C09  C10  single    1.524  0.020  1.524
 QEA  C30  C25  aromatic  1.390  0.020  1.390
 QEA  C26  C25  aromatic  1.391  0.020  1.391
 QEA  C33  N34  aromatic  1.367  0.020  1.367
 QEA  C25  C24  single    1.499  0.020  1.499
 QEA  C10  S11  single    1.817  0.020  1.817
 QEA  C24  C23  single    1.525  0.020  1.525
 QEA  C23  N22  single    1.448  0.020  1.448
 QEA  C19  C18  aromatic  1.389  0.020  1.389
 QEA  C19  C14  aromatic  1.393  0.020  1.393
 QEA  S11  C12  single    1.818  0.020  1.818
 QEA  C13  C14  single    1.505  0.020  1.505
 QEA  C13  C12  single    1.540  0.020  1.540
 QEA  C18  C17  aromatic  1.389  0.020  1.389
 QEA  C14  C15  aromatic  1.393  0.020  1.393
 QEA  N22  C20  single    1.338  0.020  1.338
 QEA  C12  C20  single    1.517  0.020  1.517
 QEA  C20  O21  double    1.223  0.020  1.223
 QEA  C17  C16  aromatic  1.389  0.020  1.389
 QEA  C15  C16  aromatic  1.388  0.020  1.388
 QEA  C10  H1   single    0.970  0.020  1.090
 QEA  C10  H2   single    0.970  0.020  1.090
 QEA  C12  H3   single    0.970  0.020  1.090
 QEA  C13  H4   single    0.970  0.020  1.090
 QEA  C13  H5   single    0.970  0.020  1.090
 QEA  C01  H6   single    0.970  0.020  1.090
 QEA  C01  H7   single    0.970  0.020  1.090
 QEA  C01  H8   single    0.970  0.020  1.090
 QEA  C03  H9   single    0.970  0.020  1.090
 QEA  C03  H10  single    0.970  0.020  1.090
 QEA  C03  H11  single    0.970  0.020  1.090
 QEA  C04  H12  single    0.970  0.020  1.090
 QEA  C04  H13  single    0.970  0.020  1.090
 QEA  C04  H14  single    0.970  0.020  1.090
 QEA  C09  H15  single    0.970  0.020  1.090
 QEA  C15  H16  single    0.930  0.020  1.080
 QEA  C16  H17  single    0.930  0.020  1.080
 QEA  C17  H18  single    0.930  0.020  1.080
 QEA  C18  H19  single    0.930  0.020  1.080
 QEA  C19  H20  single    0.930  0.020  1.080
 QEA  C23  H21  single    0.970  0.020  1.090
 QEA  C23  H22  single    0.970  0.020  1.090
 QEA  C24  H23  single    0.970  0.020  1.090
 QEA  C24  H24  single    0.970  0.020  1.090
 QEA  C26  H25  single    0.930  0.020  1.080
 QEA  C28  H26  single    0.930  0.020  1.080
 QEA  C29  H27  single    0.930  0.020  1.080
 QEA  C30  H28  single    0.930  0.020  1.080
 QEA  C31  H29  single    0.970  0.020  1.090
 QEA  C31  H30  single    0.970  0.020  1.090
 QEA  C33  H31  single    0.930  0.020  1.080
 QEA  C37  H32  single    0.930  0.020  1.080
 QEA  C38  H33  single    0.930  0.020  1.080
 QEA  C39  H34  single    0.930  0.020  1.080
 QEA  C40  H35  single    0.930  0.020  1.080
 QEA  N08  H36  single    0.860  0.020  1.020
 QEA  N22  H37  single    0.860  0.020  1.020
 QEA  N34  H38  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
 QEA  H2   C10  H1   108.07  3.000
 QEA  H2   C10  S11  109.48  3.000
 QEA  H1   C10  S11  109.50  3.000
 QEA  H2   C10  C09  108.38  3.000
 QEA  H1   C10  C09  111.56  3.000
 QEA  S11  C10  C09  109.80  3.000
 QEA  H3   C12  S11  107.98  3.000
 QEA  H3   C12  C20  110.51  3.000
 QEA  S11  C12  C20  107.45  3.000
 QEA  H3   C12  C13  109.32  3.000
 QEA  C20  C12  C13  108.85  3.000
 QEA  S11  C12  C13  112.72  3.000
 QEA  H5   C13  H4   107.08  3.000
 QEA  H5   C13  C14  110.67  3.000
 QEA  H4   C13  C14  110.44  3.000
 QEA  H5   C13  C12  108.98  3.000
 QEA  H4   C13  C12  108.68  3.000
 QEA  C14  C13  C12  110.89  3.000
 QEA  C19  C14  C15  118.63  3.000
 QEA  C15  C14  C13  120.44  3.000
 QEA  C19  C14  C13  120.77  3.000
 QEA  H8   C01  H7   107.92  3.000
 QEA  H8   C01  H6   108.78  3.000
 QEA  H7   C01  H6   107.61  3.000
 QEA  H8   C01  C02  112.14  3.000
 QEA  H7   C01  C02  109.26  3.000
 QEA  H6   C01  C02  110.98  3.000
 QEA  O05  C02  C04  103.03  3.000
 QEA  O05  C02  C03  110.80  3.000
 QEA  C04  C02  C03  109.70  3.000
 QEA  O05  C02  C01  111.19  3.000
 QEA  C03  C02  C01  111.85  3.000
 QEA  C04  C02  C01  109.93  3.000
 QEA  H11  C03  H10  107.60  3.000
 QEA  H11  C03  H9   108.63  3.000
 QEA  H10  C03  H9   107.70  3.000
 QEA  H11  C03  C02  110.95  3.000
 QEA  H10  C03  C02  109.34  3.000
 QEA  H9   C03  C02  112.46  3.000
 QEA  H14  C04  H13  107.79  3.000
 QEA  H14  C04  H12  108.48  3.000
 QEA  H13  C04  H12  107.82  3.000
 QEA  H14  C04  C02  111.49  3.000
 QEA  H13  C04  C02  109.82  3.000
 QEA  H12  C04  C02  111.31  3.000
 QEA  O07  C06  O05  125.58  3.000
 QEA  O07  C06  N08  124.34  3.000
 QEA  O05  C06  N08  110.07  3.000
 QEA  H15  C09  N08  104.54  3.000
 QEA  H15  C09  C31  107.82  3.000
 QEA  N08  C09  C31  113.68  3.000
 QEA  H15  C09  C10  107.20  3.000
 QEA  N08  C09  C10  112.84  3.000
 QEA  C31  C09  C10  110.27  3.000
 QEA  H16  C15  C16  119.64  3.000
 QEA  H16  C15  C14  119.57  3.000
 QEA  C16  C15  C14  120.78  3.000
 QEA  H17  C16  C17  120.07  3.000
 QEA  H17  C16  C15  119.82  3.000
 QEA  C17  C16  C15  120.11  3.000
 QEA  H18  C17  C18  120.20  3.000
 QEA  H18  C17  C16  120.23  3.000
 QEA  C18  C17  C16  119.58  3.000
 QEA  H19  C18  C19  119.79  3.000
 QEA  H19  C18  C17  120.09  3.000
 QEA  C19  C18  C17  120.12  3.000
 QEA  H20  C19  C18  119.67  3.000
 QEA  H20  C19  C14  119.56  3.000
 QEA  C18  C19  C14  120.77  3.000
 QEA  O21  C20  N22  123.49  3.000
 QEA  O21  C20  C12  121.35  3.000
 QEA  N22  C20  C12  115.08  3.000
 QEA  H22  C23  H21  107.28  3.000
 QEA  H22  C23  N22  109.30  3.000
 QEA  H21  C23  N22  110.73  3.000
 QEA  H22  C23  C24  109.60  3.000
 QEA  H21  C23  C24  110.12  3.000
 QEA  N22  C23  C24  109.77  3.000
 QEA  H24  C24  H23  107.23  3.000
 QEA  H24  C24  C25  109.54  3.000
 QEA  H23  C24  C25  110.08  3.000
 QEA  H24  C24  C23  109.08  3.000
 QEA  H23  C24  C23  109.77  3.000
 QEA  C25  C24  C23  111.07  3.000
 QEA  C30  C25  C26  117.09  3.000
 QEA  C26  C25  C24  121.32  3.000
 QEA  C30  C25  C24  121.57  3.000
 QEA  H25  C26  N27  116.32  3.000
 QEA  H25  C26  C25  119.57  3.000
 QEA  N27  C26  C25  124.11  3.000
 QEA  H26  C28  N27  116.62  3.000
 QEA  H26  C28  C29  120.33  3.000
 QEA  N27  C28  C29  123.05  3.000
 QEA  H27  C29  C30  121.21  3.000
 QEA  H27  C29  C28  120.38  3.000
 QEA  C30  C29  C28  118.41  3.000
 QEA  H28  C30  C29  120.41  3.000
 QEA  H28  C30  C25  120.15  3.000
 QEA  C29  C30  C25  119.44  3.000
 QEA  H30  C31  H29  106.50  3.000
 QEA  H30  C31  C32  109.74  3.000
 QEA  H29  C31  C32  110.63  3.000
 QEA  H30  C31  C09  109.85  3.000
 QEA  H29  C31  C09  107.22  3.000
 QEA  C32  C31  C09  112.70  3.000
 QEA  C36  C32  C33  106.00  3.000
 QEA  C33  C32  C31  126.71  3.000
 QEA  C36  C32  C31  127.23  3.000
 QEA  H31  C33  N34  120.44  3.000
 QEA  H31  C33  C32  129.29  3.000
 QEA  N34  C33  C32  110.27  3.000
 QEA  N34  C35  C40  130.53  3.000
 QEA  N34  C35  C36  107.30  3.000
 QEA  C40  C35  C36  122.17  3.000
 QEA  C37  C36  C35  118.99  3.000
 QEA  C35  C36  C32  107.15  3.000
 QEA  C37  C36  C32  133.86  3.000
 QEA  H32  C37  C38  120.20  3.000
 QEA  H32  C37  C36  120.77  3.000
 QEA  C38  C37  C36  119.03  3.000
 QEA  H33  C38  C39  119.17  3.000
 QEA  H33  C38  C37  119.82  3.000
 QEA  C39  C38  C37  121.01  3.000
 QEA  H34  C39  C40  119.36  3.000
 QEA  H34  C39  C38  119.34  3.000
 QEA  C40  C39  C38  121.30  3.000
 QEA  H35  C40  C39  121.19  3.000
 QEA  H35  C40  C35  121.31  3.000
 QEA  C39  C40  C35  117.49  3.000
 QEA  H36  N08  C09  117.11  3.000
 QEA  H36  N08  C06  117.63  3.000
 QEA  C09  N08  C06  123.44  3.000
 QEA  H37  N22  C23  117.57  3.000
 QEA  H37  N22  C20  118.32  3.000
 QEA  C23  N22  C20  122.46  3.000
 QEA  C28  N27  C26  117.90  3.000
 QEA  H38  N34  C35  125.72  3.000
 QEA  H38  N34  C33  124.97  3.000
 QEA  C35  N34  C33  109.28  3.000
 QEA  C06  O05  C02  122.67  3.000
 QEA  C12  S11  C10   98.85  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
 QEA  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 QEA  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 QEA  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 QEA  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 QEA  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 QEA  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 QEA  CONST_07  C28  C29  C30  C25     0.00   0.0  0
 QEA  CONST_08  C28  N27  C26  C25     0.00   0.0  0
 QEA  CONST_09  C29  C28  N27  C26     0.00   0.0  0
 QEA  CONST_10  C29  C30  C25  C26     0.00   0.0  0
 QEA  CONST_11  N27  C28  C29  C30     0.00   0.0  0
 QEA  CONST_12  N27  C26  C25  C30     0.00   0.0  0
 QEA  CONST_13  C38  C37  C36  C32   180.00   0.0  0
 QEA  CONST_14  C40  C35  C36  C32   180.00   0.0  0
 QEA  CONST_15  N34  C35  C36  C32     0.00   0.0  0
 QEA  CONST_16  C35  N34  C33  C32     0.00   0.0  0
 QEA  CONST_17  C37  C36  C32  C33   180.00   0.0  0
 QEA  CONST_18  C35  C36  C32  C33     0.00   0.0  0
 QEA  CONST_19  C36  C35  N34  C33     0.00   0.0  0
 QEA  CONST_20  C40  C35  N34  C33   180.00   0.0  0
 QEA  CONST_21  C38  C37  C36  C35     0.00   0.0  0
 QEA  CONST_22  C38  C39  C40  C35     0.00   0.0  0
 QEA  CONST_23  C39  C38  C37  C36     0.00   0.0  0
 QEA  CONST_24  N34  C33  C32  C36     0.00   0.0  0
 QEA  CONST_25  C39  C40  C35  C36     0.00   0.0  0
 QEA  CONST_26  C40  C39  C38  C37     0.00   0.0  0
 QEA  CONST_27  C40  C35  C36  C37     0.00   0.0  0
 QEA  CONST_28  N34  C35  C36  C37   180.00   0.0  0
 QEA  CONST_29  N34  C35  C40  C39   180.00   0.0  0
 QEA  CONST_30  C18  C19  C14  C13   180.00   0.0  0
 QEA  CONST_31  C16  C15  C14  C13   180.00   0.0  0
 QEA  CONST_32  C29  C30  C25  C24   180.00   0.0  0
 QEA  CONST_33  N27  C26  C25  C24   180.00   0.0  0
 QEA  CONST_34  C37  C36  C32  C31     0.00   0.0  0
 QEA  CONST_35  C35  C36  C32  C31   180.00   0.0  0
 QEA  CONST_36  N34  C33  C32  C31   180.00   0.0  0
 QEA  CONST_37  H19  C18  C19  C14   180.00   0.0  0
 QEA  CONST_38  H17  C16  C15  C14   180.00   0.0  0
 QEA  CONST_39  H20  C19  C14  C15   180.00   0.0  0
 QEA  CONST_40  H18  C17  C16  C15   180.00   0.0  0
 QEA  CONST_41  H16  C15  C16  C17   180.00   0.0  0
 QEA  CONST_42  H27  C29  C30  C25   180.00   0.0  0
 QEA  CONST_43  H26  C28  N27  C26   180.00   0.0  0
 QEA  CONST_44  H28  C30  C25  C26   180.00   0.0  0
 QEA  CONST_45  H25  C26  N27  C28   180.00   0.0  0
 QEA  CONST_46  H32  C37  C36  C32     0.00   0.0  0
 QEA  CONST_47  H38  N34  C33  C32   180.00   0.0  0
 QEA  CONST_48  H34  C39  C40  C35   180.00   0.0  0
 QEA  CONST_49  H31  C33  N34  C35   180.00   0.0  0
 QEA  CONST_50  H33  C38  C37  C36   180.00   0.0  0
 QEA  CONST_51  H35  C40  C35  C36   180.00   0.0  0
 QEA  CONST_53  O21  C20  N22  C23     0.00   0.0  0
 QEA  CONST_54  H37  N22  C20  C12     0.00   0.0  0
 QEA  Var_01    C19  C14  C13  C12   -99.24  30.0  2
 QEA  Var_02    C36  C32  C31  C09    67.31  30.0  2
 QEA  Var_03    C30  C25  C24  C23   -86.91  30.0  2
 QEA  Var_04    N22  C23  C24  C25   175.50  30.0  3
 QEA  Var_05    C09  C10  S11  C12  -167.88  30.0  2
 QEA  Var_06    O07  C06  O05  C02    -5.86  30.0  3
 QEA  Var_07    O05  C06  N08  C09  -172.21  30.0  1
 QEA  Var_08    C24  C23  N22  C20  -163.30  30.0  1
 QEA  Var_09    H12  C04  C02  C01   178.64  30.0  3
 QEA  Var_10    H9   C03  C02  C01   -54.08  30.0  3
 QEA  Var_11    H6   C01  C02  C03   176.49  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
 QEA  chir_01  C12  S11  C13  C20  negativ
 QEA  chir_02  C09  N08  C31  C10  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
 QEA  plan-1  C13  0.020
 QEA  plan-1  C14  0.020
 QEA  plan-1  C15  0.020
 QEA  plan-1  C16  0.020
 QEA  plan-1  C17  0.020
 QEA  plan-1  C18  0.020
 QEA  plan-1  C19  0.020
 QEA  plan-1  H16  0.020
 QEA  plan-1  H17  0.020
 QEA  plan-1  H18  0.020
 QEA  plan-1  H19  0.020
 QEA  plan-1  H20  0.020
 QEA  plan-2  C24  0.020
 QEA  plan-2  C25  0.020
 QEA  plan-2  C26  0.020
 QEA  plan-2  C28  0.020
 QEA  plan-2  C29  0.020
 QEA  plan-2  C30  0.020
 QEA  plan-2  N27  0.020
 QEA  plan-2  H25  0.020
 QEA  plan-2  H26  0.020
 QEA  plan-2  H27  0.020
 QEA  plan-2  H28  0.020
 QEA  plan-3  C31  0.020
 QEA  plan-3  C32  0.020
 QEA  plan-3  C33  0.020
 QEA  plan-3  C35  0.020
 QEA  plan-3  C36  0.020
 QEA  plan-3  C37  0.020
 QEA  plan-3  C38  0.020
 QEA  plan-3  C39  0.020
 QEA  plan-3  C40  0.020
 QEA  plan-3  N34  0.020
 QEA  plan-3  H31  0.020
 QEA  plan-3  H32  0.020
 QEA  plan-3  H33  0.020
 QEA  plan-3  H34  0.020
 QEA  plan-3  H35  0.020
 QEA  plan-3  H38  0.020
 QEA  plan-4  C12  0.020
 QEA  plan-4  C20  0.020
 QEA  plan-4  C23  0.020
 QEA  plan-4  N22  0.020
 QEA  plan-4  O21  0.020
 QEA  plan-4  H37  0.020
 QEA  plan-5  C06  0.020
 QEA  plan-5  N08  0.020
 QEA  plan-5  O05  0.020
 QEA  plan-5  O07  0.020

