# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 05:02:23 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: tert-butyl [(2S)-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
 Y83  Y83  'tert-butyl [(2S)-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  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y83
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
 Y83  C01  C  CH3   0  -0.676   3.8624   2.7887  -2.7364
 Y83  C02  C  CT    0   0.192   3.0224   1.5730  -3.1113
 Y83  C03  C  CH3   0  -0.669   1.5943   1.9593  -3.4774
 Y83  C04  C  CH3   0  -0.659   3.6723   0.8454  -4.2822
 Y83  C06  C  C     0   0.783   2.5604   0.8101  -0.8352
 Y83  C09  C  CH1   0  -0.068   2.2600  -0.3788   1.3119
 Y83  C10  C  CH2   0  -0.562   0.7801  -0.0559   1.5034
 Y83  C12  C  CH2   0  -0.557  -1.8609  -0.5485   0.9064
 Y83  C13  C  CH1   0  -0.241  -2.9033  -0.9369  -0.1381
 Y83  C15  C  CR6   0   0.366  -3.6021  -2.9318  -1.3846
 Y83  C16  C  CR16  0  -0.351  -3.7517  -4.3254  -1.3788
 Y83  C17  C  CR16  0  -0.243  -4.5093  -4.9610  -2.3459
 Y83  C18  C  CR16  0  -0.292  -5.1392  -4.2320  -3.3495
 Y83  C19  C  CR16  0  -0.244  -4.9940  -2.8530  -3.3607
 Y83  C20  C  CR16  0  -0.337  -4.2394  -2.2015  -2.3934
 Y83  C21  C  C     0   0.560  -4.2877  -0.5494   0.4043
 Y83  C24  C  CH2   0  -0.397  -5.8852   1.3124   0.6075
 Y83  C25  C  CR6   0   0.036  -5.6177   2.1669   1.8174
 Y83  C26  C  CR16  0  -0.102  -5.7231   3.5505   1.7508
 Y83  C28  C  CR16  0  -0.069  -5.1154   3.8210   3.9242
 Y83  C29  C  CR16  0  -0.318  -4.9813   2.4510   4.1070
 Y83  C30  C  CR16  0  -0.181  -5.2380   1.6123   3.0363
 Y83  C31  C  CH2   0  -0.535   3.1270   0.4535   2.2693
 Y83  C32  C  CR5   0   0.023   4.5737   0.0892   2.2019
 Y83  C33  C  CR15  0  -0.081   5.1841  -0.9360   2.8696
 Y83  C35  C  CR56  0   0.352   6.7931  -0.0094   1.6409
 Y83  C36  C  CR56  0   0.023   5.5942   0.7008   1.4025
 Y83  C37  C  CR16  0  -0.373   5.6182   1.7888   0.5215
 Y83  C38  C  CR16  0  -0.273   6.8076   2.1313  -0.0909
 Y83  C39  C  CR16  0  -0.285   7.9861   1.4067   0.1561
 Y83  C40  C  CR16  0  -0.307   7.9961   0.3310   1.0227
 Y83  N08  N  NH1   0  -0.664   2.6840  -0.2932  -0.0707
 Y83  N14  N  NH1   0  -0.668  -2.8018  -2.3383  -0.4258
 Y83  N23  N  NH1   0  -0.618  -4.6819   0.6939   0.0923
 Y83  N27  N  N     0  -0.401  -5.4815   4.3656   2.7716
 Y83  N34  N  NR15  0  -0.686   6.5073  -0.9992   2.5337
 Y83  O05  O  O2    0  -0.504   3.0373   0.5751  -2.0584
 Y83  O07  O  O     0  -0.518   2.0802   1.8600  -0.4553
 Y83  O22  O  O     0  -0.480  -4.9348  -1.3235   1.0899
 Y83  S11  S  S2    0  -0.004  -0.2087  -0.9865   0.2993
 Y83  H1   H  HCH3  0   0.245   3.4143   3.3785  -1.9400
 Y83  H2   H  HCH3  0   0.236   4.8643   2.4882  -2.4255
 Y83  H3   H  HCH3  0   0.234   3.9662   3.4336  -3.6102
 Y83  H4   H  HCH3  0   0.232   1.6127   2.5992  -4.3607
 Y83  H5   H  HCH3  0   0.233   1.0028   1.0760  -3.7245
 Y83  H6   H  HCH3  0   0.245   1.0916   2.5043  -2.6821
 Y83  H7   H  HCH3  0   0.237   4.6902   0.5351  -4.0416
 Y83  H8   H  HCH3  0   0.237   3.1013  -0.0395  -4.5674
 Y83  H9   H  HCH3  0   0.230   3.7199   1.5052  -5.1484
 Y83  H10  H  HCH1  0   0.271   2.3986  -1.4287   1.5784
 Y83  H11  H  HCH2  0   0.274   0.4888  -0.3512   2.5130
 Y83  H12  H  HCH2  0   0.272   0.5857   1.0101   1.3919
 Y83  H13  H  HCH2  0   0.286  -1.9029   0.5281   1.0801
 Y83  H14  H  HCH2  0   0.277  -2.0645  -1.0491   1.8566
 Y83  H15  H  HCH1  0   0.279  -2.6859  -0.3655  -1.0463
 Y83  H16  H  HCR6  0   0.257  -3.2662  -4.9088  -0.6046
 Y83  H17  H  HCR6  0   0.252  -4.6103  -6.0386  -2.3129
 Y83  H18  H  HCR6  0   0.247  -5.7303  -4.7313  -4.1055
 Y83  H19  H  HCR6  0   0.253  -5.4756  -2.2642  -4.1313
 Y83  H20  H  HCR6  0   0.260  -4.1528  -1.1237  -2.4426
 Y83  H21  H  HCH2  0   0.275  -6.6013   0.5266   0.8448
 Y83  H22  H  HCH2  0   0.278  -6.3257   1.9164  -0.1860
 Y83  H23  H  HCR6  0   0.260  -6.0224   4.0216   0.8188
 Y83  H24  H  HCR6  0   0.265  -4.9199   4.5032   4.7441
 Y83  H25  H  HCR6  0   0.273  -4.6847   2.0560   5.0688
 Y83  H26  H  HCR6  0   0.271  -5.1507   0.5386   3.1485
 Y83  H27  H  HCH2  0   0.248   2.9884   1.5162   2.0606
 Y83  H28  H  HCH2  0   0.249   2.7509   0.2866   3.2820
 Y83  H29  H  HCR5  0   0.279   4.7646  -1.6371   3.5751
 Y83  H30  H  HCR6  0   0.237   4.7184   2.3570   0.3212
 Y83  H31  H  HCR6  0   0.242   6.8367   2.9714  -0.7733
 Y83  H32  H  HCR6  0   0.247   8.9026   1.6969  -0.3414
 Y83  H33  H  HCR6  0   0.256   8.9048  -0.2258   1.2146
 Y83  H34  H  HNH1  0   0.399   3.1448  -1.0953  -0.4663
 Y83  H35  H  HNH1  0   0.380  -2.6605  -2.9113   0.3931
 Y83  H36  H  HNH1  0   0.408  -4.0688   1.2711  -0.4615
 Y83  H37  H  HNR5  0   0.407   7.1653  -1.6627   2.9058

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
 Y83  N34  C33  aromatic  1.367  0.020  1.367
 Y83  N34  C35  aromatic  1.363  0.020  1.363
 Y83  C33  C32  aromatic  1.367  0.020  1.367
 Y83  C28  C29  aromatic  1.389  0.020  1.389
 Y83  C28  N27  aromatic  1.326  0.020  1.326
 Y83  C35  C40  aromatic  1.395  0.020  1.395
 Y83  C35  C36  aromatic  1.414  0.020  1.414
 Y83  C40  C39  aromatic  1.381  0.020  1.381
 Y83  C29  C30  aromatic  1.384  0.020  1.384
 Y83  C32  C36  aromatic  1.433  0.020  1.433
 Y83  C32  C31  single    1.493  0.020  1.493
 Y83  N27  C26  aromatic  1.328  0.020  1.328
 Y83  C36  C37  aromatic  1.400  0.020  1.400
 Y83  C31  C09  single    1.537  0.020  1.537
 Y83  C39  C38  aromatic  1.405  0.020  1.405
 Y83  C30  C25  aromatic  1.392  0.020  1.392
 Y83  C09  N08  single    1.449  0.020  1.449
 Y83  C09  C10  single    1.527  0.020  1.527
 Y83  C26  C25  aromatic  1.389  0.020  1.389
 Y83  C37  C38  aromatic  1.381  0.020  1.381
 Y83  C01  C02  single    1.524  0.020  1.524
 Y83  N08  C06  single    1.348  0.020  1.348
 Y83  C25  C24  single    1.505  0.020  1.505
 Y83  C10  S11  single    1.815  0.020  1.815
 Y83  C04  C02  single    1.524  0.020  1.524
 Y83  O05  C02  single    1.451  0.020  1.451
 Y83  O05  C06  single    1.334  0.020  1.334
 Y83  C02  C03  single    1.524  0.020  1.524
 Y83  C06  O07  double    1.215  0.020  1.215
 Y83  C24  N23  single    1.448  0.020  1.448
 Y83  N23  C21  single    1.341  0.020  1.341
 Y83  C12  S11  single    1.814  0.020  1.814
 Y83  C12  C13  single    1.526  0.020  1.526
 Y83  N14  C13  single    1.434  0.020  1.434
 Y83  N14  C15  single    1.383  0.020  1.383
 Y83  C21  C13  single    1.537  0.020  1.537
 Y83  C21  O22  double    1.220  0.020  1.220
 Y83  C20  C15  aromatic  1.399  0.020  1.399
 Y83  C20  C19  aromatic  1.389  0.020  1.389
 Y83  C15  C16  aromatic  1.402  0.020  1.402
 Y83  C19  C18  aromatic  1.387  0.020  1.387
 Y83  C16  C17  aromatic  1.383  0.020  1.383
 Y83  C18  C17  aromatic  1.391  0.020  1.391
 Y83  C01  H1   single    0.970  0.020  1.090
 Y83  C01  H2   single    0.970  0.020  1.090
 Y83  C01  H3   single    0.970  0.020  1.090
 Y83  C03  H4   single    0.970  0.020  1.090
 Y83  C03  H5   single    0.970  0.020  1.090
 Y83  C03  H6   single    0.970  0.020  1.090
 Y83  C04  H7   single    0.970  0.020  1.090
 Y83  C04  H8   single    0.970  0.020  1.090
 Y83  C04  H9   single    0.970  0.020  1.090
 Y83  C09  H10  single    0.970  0.020  1.090
 Y83  C10  H11  single    0.970  0.020  1.090
 Y83  C10  H12  single    0.970  0.020  1.090
 Y83  C12  H13  single    0.970  0.020  1.090
 Y83  C12  H14  single    0.970  0.020  1.090
 Y83  C13  H15  single    0.970  0.020  1.090
 Y83  C16  H16  single    0.930  0.020  1.080
 Y83  C17  H17  single    0.930  0.020  1.080
 Y83  C18  H18  single    0.930  0.020  1.080
 Y83  C19  H19  single    0.930  0.020  1.080
 Y83  C20  H20  single    0.930  0.020  1.080
 Y83  C24  H21  single    0.970  0.020  1.090
 Y83  C24  H22  single    0.970  0.020  1.090
 Y83  C26  H23  single    0.930  0.020  1.080
 Y83  C28  H24  single    0.930  0.020  1.080
 Y83  C29  H25  single    0.930  0.020  1.080
 Y83  C30  H26  single    0.930  0.020  1.080
 Y83  C31  H27  single    0.970  0.020  1.090
 Y83  C31  H28  single    0.970  0.020  1.090
 Y83  C33  H29  single    0.930  0.020  1.080
 Y83  C37  H30  single    0.930  0.020  1.080
 Y83  C38  H31  single    0.930  0.020  1.080
 Y83  C39  H32  single    0.930  0.020  1.080
 Y83  C40  H33  single    0.930  0.020  1.080
 Y83  N08  H34  single    0.860  0.020  1.020
 Y83  N14  H35  single    0.890  0.020  1.040
 Y83  N23  H36  single    0.860  0.020  1.020
 Y83  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
 Y83  H3   C01  H2   107.67  3.000
 Y83  H3   C01  H1   107.77  3.000
 Y83  H2   C01  H1   108.60  3.000
 Y83  H3   C01  C02  109.08  3.000
 Y83  H2   C01  C02  110.87  3.000
 Y83  H1   C01  C02  112.68  3.000
 Y83  O05  C02  C04  103.00  3.000
 Y83  O05  C02  C03  111.00  3.000
 Y83  C04  C02  C03  109.63  3.000
 Y83  C03  C02  C01  111.91  3.000
 Y83  O05  C02  C01  111.37  3.000
 Y83  C04  C02  C01  109.55  3.000
 Y83  H6   C03  H5   108.71  3.000
 Y83  H6   C03  H4   107.82  3.000
 Y83  H5   C03  H4   107.49  3.000
 Y83  H6   C03  C02  112.62  3.000
 Y83  H5   C03  C02  110.92  3.000
 Y83  H4   C03  C02  109.11  3.000
 Y83  H9   C04  H8   107.83  3.000
 Y83  H9   C04  H7   107.87  3.000
 Y83  H8   C04  H7   108.37  3.000
 Y83  H9   C04  C02  109.89  3.000
 Y83  H8   C04  C02  111.40  3.000
 Y83  H7   C04  C02  111.35  3.000
 Y83  O07  C06  O05  125.46  3.000
 Y83  O07  C06  N08  124.47  3.000
 Y83  O05  C06  N08  110.07  3.000
 Y83  H10  C09  N08  104.63  3.000
 Y83  H10  C09  C31  107.28  3.000
 Y83  N08  C09  C31  113.42  3.000
 Y83  H10  C09  C10  107.20  3.000
 Y83  N08  C09  C10  113.01  3.000
 Y83  C31  C09  C10  110.74  3.000
 Y83  H12  C10  H11  108.17  3.000
 Y83  H12  C10  S11  109.68  3.000
 Y83  H11  C10  S11  109.24  3.000
 Y83  H12  C10  C09  111.54  3.000
 Y83  H11  C10  C09  108.51  3.000
 Y83  S11  C10  C09  109.66  3.000
 Y83  H14  C12  H13  107.83  3.000
 Y83  H14  C12  S11  110.49  3.000
 Y83  H13  C12  S11  109.06  3.000
 Y83  H14  C12  C13  110.56  3.000
 Y83  H13  C12  C13  109.50  3.000
 Y83  S11  C12  C13  109.37  3.000
 Y83  H15  C13  N14  109.24  3.000
 Y83  H15  C13  C21  109.89  3.000
 Y83  N14  C13  C21  112.40  3.000
 Y83  H15  C13  C12  107.42  3.000
 Y83  C21  C13  C12  108.04  3.000
 Y83  N14  C13  C12  109.73  3.000
 Y83  N14  C15  C20  122.66  3.000
 Y83  C20  C15  C16  118.25  3.000
 Y83  N14  C15  C16  119.05  3.000
 Y83  H16  C16  C17  119.82  3.000
 Y83  H16  C16  C15  119.36  3.000
 Y83  C17  C16  C15  120.83  3.000
 Y83  H17  C17  C18  120.08  3.000
 Y83  H17  C17  C16  119.15  3.000
 Y83  C18  C17  C16  120.77  3.000
 Y83  H18  C18  C19  120.70  3.000
 Y83  H18  C18  C17  120.64  3.000
 Y83  C19  C18  C17  118.65  3.000
 Y83  H19  C19  C20  118.83  3.000
 Y83  H19  C19  C18  120.00  3.000
 Y83  C20  C19  C18  121.17  3.000
 Y83  H20  C20  C19  118.61  3.000
 Y83  H20  C20  C15  121.07  3.000
 Y83  C19  C20  C15  120.32  3.000
 Y83  O22  C21  N23  124.27  3.000
 Y83  O22  C21  C13  121.09  3.000
 Y83  N23  C21  C13  114.61  3.000
 Y83  H22  C24  H21  107.01  3.000
 Y83  H22  C24  N23  108.27  3.000
 Y83  H21  C24  N23  108.41  3.000
 Y83  H22  C24  C25  110.02  3.000
 Y83  H21  C24  C25  110.56  3.000
 Y83  N23  C24  C25  112.39  3.000
 Y83  C30  C25  C26  117.35  3.000
 Y83  C26  C25  C24  120.89  3.000
 Y83  C30  C25  C24  121.75  3.000
 Y83  H23  C26  N27  116.31  3.000
 Y83  H23  C26  C25  119.60  3.000
 Y83  N27  C26  C25  124.09  3.000
 Y83  H24  C28  N27  116.65  3.000
 Y83  H24  C28  C29  120.25  3.000
 Y83  N27  C28  C29  123.10  3.000
 Y83  H25  C29  C30  121.17  3.000
 Y83  H25  C29  C28  120.27  3.000
 Y83  C30  C29  C28  118.56  3.000
 Y83  H26  C30  C29  120.37  3.000
 Y83  H26  C30  C25  120.51  3.000
 Y83  C29  C30  C25  119.12  3.000
 Y83  H28  C31  H27  106.38  3.000
 Y83  H28  C31  C32  109.74  3.000
 Y83  H27  C31  C32  110.59  3.000
 Y83  H28  C31  C09  107.49  3.000
 Y83  H27  C31  C09  109.66  3.000
 Y83  C32  C31  C09  112.73  3.000
 Y83  C36  C32  C33  105.93  3.000
 Y83  C36  C32  C31  127.64  3.000
 Y83  C33  C32  C31  126.40  3.000
 Y83  H29  C33  N34  120.46  3.000
 Y83  H29  C33  C32  129.25  3.000
 Y83  N34  C33  C32  110.30  3.000
 Y83  N34  C35  C40  130.42  3.000
 Y83  C40  C35  C36  122.29  3.000
 Y83  N34  C35  C36  107.30  3.000
 Y83  C37  C36  C35  118.81  3.000
 Y83  C37  C36  C32  134.00  3.000
 Y83  C35  C36  C32  107.18  3.000
 Y83  H30  C37  C38  120.23  3.000
 Y83  H30  C37  C36  120.65  3.000
 Y83  C38  C37  C36  119.11  3.000
 Y83  H31  C38  C39  119.23  3.000
 Y83  H31  C38  C37  119.67  3.000
 Y83  C39  C38  C37  121.09  3.000
 Y83  H32  C39  C40  119.40  3.000
 Y83  H32  C39  C38  119.41  3.000
 Y83  C40  C39  C38  121.19  3.000
 Y83  H33  C40  C39  121.17  3.000
 Y83  H33  C40  C35  121.32  3.000
 Y83  C39  C40  C35  117.51  3.000
 Y83  H34  N08  C09  117.53  3.000
 Y83  H34  N08  C06  118.13  3.000
 Y83  C09  N08  C06  124.25  3.000
 Y83  H35  N14  C15  113.57  3.000
 Y83  H35  N14  C13  113.69  3.000
 Y83  C15  N14  C13  121.16  3.000
 Y83  H36  N23  C24  117.15  3.000
 Y83  H36  N23  C21  118.69  3.000
 Y83  C24  N23  C21  123.89  3.000
 Y83  C28  N27  C26  117.78  3.000
 Y83  H37  N34  C35  125.74  3.000
 Y83  H37  N34  C33  124.96  3.000
 Y83  C35  N34  C33  109.29  3.000
 Y83  C06  O05  C02  122.73  3.000
 Y83  C12  S11  C10   98.65  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
 Y83  CONST_01  C18  C19  C20  C15     0.00   0.0  0
 Y83  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 Y83  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 Y83  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 Y83  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 Y83  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 Y83  CONST_07  C28  C29  C30  C25     0.00   0.0  0
 Y83  CONST_08  C28  N27  C26  C25     0.00   0.0  0
 Y83  CONST_09  C29  C28  N27  C26     0.00   0.0  0
 Y83  CONST_10  C29  C30  C25  C26     0.00   0.0  0
 Y83  CONST_11  N27  C28  C29  C30     0.00   0.0  0
 Y83  CONST_12  N27  C26  C25  C30     0.00   0.0  0
 Y83  CONST_13  C35  N34  C33  C32     0.00   0.0  0
 Y83  CONST_14  N34  C35  C36  C32     0.00   0.0  0
 Y83  CONST_15  C40  C35  C36  C32   180.00   0.0  0
 Y83  CONST_16  C38  C37  C36  C32   180.00   0.0  0
 Y83  CONST_17  C40  C35  N34  C33   180.00   0.0  0
 Y83  CONST_18  C36  C35  N34  C33     0.00   0.0  0
 Y83  CONST_19  C35  C36  C32  C33     0.00   0.0  0
 Y83  CONST_20  C37  C36  C32  C33   180.00   0.0  0
 Y83  CONST_21  C38  C39  C40  C35     0.00   0.0  0
 Y83  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 Y83  CONST_23  C39  C40  C35  C36     0.00   0.0  0
 Y83  CONST_24  N34  C33  C32  C36     0.00   0.0  0
 Y83  CONST_25  C39  C38  C37  C36     0.00   0.0  0
 Y83  CONST_26  N34  C35  C36  C37   180.00   0.0  0
 Y83  CONST_27  C40  C35  C36  C37     0.00   0.0  0
 Y83  CONST_28  C40  C39  C38  C37     0.00   0.0  0
 Y83  CONST_29  N34  C35  C40  C39   180.00   0.0  0
 Y83  CONST_30  N14  C15  C16  C17   180.00   0.0  0
 Y83  CONST_31  N14  C15  C20  C19   180.00   0.0  0
 Y83  CONST_32  C29  C30  C25  C24   180.00   0.0  0
 Y83  CONST_33  N27  C26  C25  C24   180.00   0.0  0
 Y83  CONST_34  N34  C33  C32  C31   180.00   0.0  0
 Y83  CONST_35  C35  C36  C32  C31   180.00   0.0  0
 Y83  CONST_36  C37  C36  C32  C31     0.00   0.0  0
 Y83  CONST_37  H19  C19  C20  C15   180.00   0.0  0
 Y83  CONST_38  H17  C17  C16  C15   180.00   0.0  0
 Y83  CONST_39  H20  C20  C15  C16   180.00   0.0  0
 Y83  CONST_40  H18  C18  C17  C16   180.00   0.0  0
 Y83  CONST_41  H16  C16  C17  C18   180.00   0.0  0
 Y83  CONST_42  H25  C29  C30  C25   180.00   0.0  0
 Y83  CONST_43  H24  C28  N27  C26   180.00   0.0  0
 Y83  CONST_44  H26  C30  C25  C26   180.00   0.0  0
 Y83  CONST_45  H23  C26  N27  C28   180.00   0.0  0
 Y83  CONST_46  H37  N34  C33  C32   180.00   0.0  0
 Y83  CONST_47  H30  C37  C36  C32     0.00   0.0  0
 Y83  CONST_48  H29  C33  N34  C35   180.00   0.0  0
 Y83  CONST_49  H32  C39  C40  C35   180.00   0.0  0
 Y83  CONST_50  H33  C40  C35  C36   180.00   0.0  0
 Y83  CONST_51  H31  C38  C37  C36   180.00   0.0  0
 Y83  CONST_55  C24  N23  C21  C13   180.00   0.0  0
 Y83  CONST_56  O22  C21  N23  C24     0.00   0.0  0
 Y83  CONST_57  H36  N23  C21  C13     0.00   0.0  0
 Y83  Var_01    C33  C32  C31  C09   -83.87  30.0  3
 Y83  Var_02    N23  C24  C25  C26   110.35  30.0  2
 Y83  Var_03    C25  C24  N23  C21    95.58  30.0  2
 Y83  Var_04    N08  C06  O05  C02   179.12  30.0  3
 Y83  Var_05    O05  C06  N08  C09  -179.85  30.0  2
 Y83  Var_06    C13  C12  S11  C10   166.52  30.0  2
 Y83  Var_07    H7   C04  C02  C01    58.14  30.0  3
 Y83  Var_08    H4   C03  C02  C01    62.84  30.0  3
 Y83  Var_09    H1   C01  C02  C03    54.96  30.0  3
 Y83  Var_10    H11  C10  S11  C12    54.89  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
 Y83  chir_01  C09  C31  N08  C10  positiv
 Y83  chir_02  C13  N14  C12  C21  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
 Y83  plan-1  C15  0.020
 Y83  plan-1  C16  0.020
 Y83  plan-1  C17  0.020
 Y83  plan-1  C18  0.020
 Y83  plan-1  C19  0.020
 Y83  plan-1  C20  0.020
 Y83  plan-1  N14  0.020
 Y83  plan-1  H16  0.020
 Y83  plan-1  H17  0.020
 Y83  plan-1  H18  0.020
 Y83  plan-1  H19  0.020
 Y83  plan-1  H20  0.020
 Y83  plan-2  C24  0.020
 Y83  plan-2  C25  0.020
 Y83  plan-2  C26  0.020
 Y83  plan-2  C28  0.020
 Y83  plan-2  C29  0.020
 Y83  plan-2  C30  0.020
 Y83  plan-2  N27  0.020
 Y83  plan-2  H23  0.020
 Y83  plan-2  H24  0.020
 Y83  plan-2  H25  0.020
 Y83  plan-2  H26  0.020
 Y83  plan-3  C31  0.020
 Y83  plan-3  C32  0.020
 Y83  plan-3  C33  0.020
 Y83  plan-3  C35  0.020
 Y83  plan-3  C36  0.020
 Y83  plan-3  C37  0.020
 Y83  plan-3  C38  0.020
 Y83  plan-3  C39  0.020
 Y83  plan-3  C40  0.020
 Y83  plan-3  N34  0.020
 Y83  plan-3  H29  0.020
 Y83  plan-3  H30  0.020
 Y83  plan-3  H31  0.020
 Y83  plan-3  H32  0.020
 Y83  plan-3  H33  0.020
 Y83  plan-3  H37  0.020
 Y83  plan-4  C13  0.020
 Y83  plan-4  C21  0.020
 Y83  plan-4  C24  0.020
 Y83  plan-4  N23  0.020
 Y83  plan-4  O22  0.020
 Y83  plan-4  H36  0.020
 Y83  plan-5  C13  0.020
 Y83  plan-5  C15  0.020
 Y83  plan-5  N14  0.020
 Y83  plan-5  H35  0.020
 Y83  plan-6  C06  0.020
 Y83  plan-6  N08  0.020
 Y83  plan-6  O05  0.020
 Y83  plan-6  O07  0.020

