# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:13:53 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: tert-butyl [(2R)-1-(naphthalen-1-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)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
 QDY  QDY  'tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-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 OK
;

data_comp_QDY
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
 QDY  C10  C  CH2   0  -0.561  -1.2900  -0.7419   0.6047
 QDY  C12  C  CH1   0  -0.507   1.4090  -0.9532   0.0688
 QDY  C13  C  CH2   0  -0.488   1.5501  -2.4809  -0.0540
 QDY  C14  C  CR6   0   0.106   2.8625  -2.9457   0.5158
 QDY  C15  C  CR16  0  -0.307   3.0477  -3.0234   1.8947
 QDY  C16  C  CR16  0  -0.241   4.2869  -3.3508   2.4275
 QDY  C17  C  CR16  0  -0.268   5.3615  -3.6094   1.5854
 QDY  C18  C  CR16  0  -0.242   5.1848  -3.5459   0.2096
 QDY  C19  C  CR16  0  -0.289   3.9437  -3.2162  -0.3189
 QDY  C01  C  CH3   0  -0.676  -4.0589   4.5545   1.0856
 QDY  C02  C  CT    0   0.192  -3.0079   4.4314  -0.0119
 QDY  C03  C  CH3   0  -0.659  -3.4365   5.2406  -1.2300
 QDY  C04  C  CH3   0  -0.669  -1.6349   4.8951   0.4599
 QDY  C06  C  C     0   0.777  -2.6763   2.0246   0.2514
 QDY  C09  C  CH1   0  -0.070  -2.7102  -0.4400   0.1349
 QDY  C20  C  C     0   0.586   2.5808  -0.2910  -0.6307
 QDY  C23  C  CH2   0  -0.234   4.8711   0.5080  -0.3002
 QDY  C24  C  CH2   0  -0.570   5.8985   0.3542   0.8181
 QDY  C25  C  CR6   0   0.031   7.2825   0.6406   0.3182
 QDY  C26  C  CR16  0  -0.098   8.1098  -0.3935  -0.1104
 QDY  C28  C  CR16  0  -0.073   9.7894   1.0240  -0.6909
 QDY  C29  C  CR16  0  -0.317   9.0559   2.1316  -0.2924
 QDY  C30  C  CR16  0  -0.190   7.7831   1.9338   0.2192
 QDY  C31  C  CH2   0  -0.564  -3.7114  -0.7251   1.2723
 QDY  C32  C  CR6   0   0.144  -5.1242  -0.3728   0.9040
 QDY  C33  C  CR66  0   0.089  -5.9072  -1.2152   0.0607
 QDY  C34  C  CR16  0  -0.342  -5.4344  -2.4585  -0.4278
 QDY  C35  C  CR16  0  -0.251  -6.2091  -3.2437  -1.2384
 QDY  C36  C  CR16  0  -0.262  -7.5037  -2.8288  -1.6088
 QDY  C37  C  CR16  0  -0.311  -7.9945  -1.6376  -1.1505
 QDY  C38  C  CR66  0   0.115  -7.2180  -0.8056  -0.3095
 QDY  C39  C  CR16  0  -0.337  -7.7266   0.4242   0.1699
 QDY  C40  C  CR16  0  -0.243  -6.9661   1.2110   0.9870
 QDY  C41  C  CR16  0  -0.342  -5.6665   0.8065   1.3501
 QDY  N08  N  NH1   0  -0.663  -2.8509   0.8795  -0.4401
 QDY  N22  N  NH1   0  -0.626   3.5618   0.1216   0.1790
 QDY  N27  N  N     0  -0.401   9.3297  -0.2186  -0.6014
 QDY  O05  O  O2    0  -0.503  -2.9562   3.0734  -0.5226
 QDY  O07  O  O     0  -0.514  -2.3049   2.0767   1.4069
 QDY  O21  O  O     0  -0.487   2.6253  -0.2047  -1.8494
 QDY  S11  S  S2    0   0.021  -0.1075  -0.3187  -0.7072
 QDY  H1   H  HCH2  0   0.278  -1.0386  -0.1868   1.5082
 QDY  H2   H  HCH2  0   0.275  -1.2234  -1.8070   0.8324
 QDY  H3   H  HCH1  0   0.298   1.3845  -0.6757   1.1271
 QDY  H4   H  HCH2  0   0.270   0.7162  -2.9517   0.4705
 QDY  H5   H  HCH2  0   0.262   1.4673  -2.7610  -1.1054
 QDY  H6   H  HCR6  0   0.250   2.2154  -2.8218   2.5597
 QDY  H7   H  HCR6  0   0.256   4.4139  -3.4041   3.5012
 QDY  H8   H  HCR6  0   0.256   6.3290  -3.8630   1.9987
 QDY  H9   H  HCR6  0   0.254   6.0153  -3.7508  -0.4542
 QDY  H10  H  HCR6  0   0.250   3.8169  -3.1575  -1.3937
 QDY  H11  H  HCH3  0   0.237  -4.2182   5.6082   1.3163
 QDY  H12  H  HCH3  0   0.233  -5.0139   4.1410   0.7570
 QDY  H13  H  HCH3  0   0.246  -3.7601   4.0562   2.0048
 QDY  H14  H  HCH3  0   0.237  -2.7086   5.1577  -2.0388
 QDY  H15  H  HCH3  0   0.237  -4.4080   4.9130  -1.6041
 QDY  H16  H  HCH3  0   0.230  -3.5188   6.2941  -0.9638
 QDY  H17  H  HCH3  0   0.246  -1.3027   4.3631   1.3477
 QDY  H18  H  HCH3  0   0.234  -0.8887   4.7667  -0.3258
 QDY  H19  H  HCH3  0   0.232  -1.6792   5.9574   0.7030
 QDY  H20  H  HCH1  0   0.277  -2.9286  -1.1198  -0.6903
 QDY  H21  H  HCH2  0   0.246   4.8641   1.5390  -0.6651
 QDY  H22  H  HCH2  0   0.244   5.1491  -0.1301  -1.1421
 QDY  H23  H  HCH2  0   0.267   5.6486   1.0262   1.6432
 QDY  H24  H  HCH2  0   0.264   5.8508  -0.6675   1.2053
 QDY  H25  H  HCR6  0   0.252   7.7586  -1.4200  -0.0453
 QDY  H26  H  HCR6  0   0.263  10.7876   1.1460  -1.0966
 QDY  H27  H  HCR6  0   0.271   9.4748   3.1245  -0.3822
 QDY  H28  H  HCR6  0   0.269   7.1856   2.7783   0.5420
 QDY  H29  H  HCH2  0   0.258  -3.6229  -1.7805   1.5417
 QDY  H30  H  HCH2  0   0.273  -3.4171  -0.1608   2.1575
 QDY  H31  H  HCR6  0   0.249  -4.4472  -2.8060  -0.1532
 QDY  H32  H  HCR6  0   0.259  -5.8268  -4.1904  -1.5970
 QDY  H33  H  HCR6  0   0.258  -8.1060  -3.4556  -2.2531
 QDY  H34  H  HCR6  0   0.255  -8.9911  -1.3150  -1.4270
 QDY  H35  H  HCR6  0   0.254  -8.7259   0.7281  -0.1179
 QDY  H36  H  HCR6  0   0.254  -7.3551   2.1495   1.3603
 QDY  H37  H  HCR6  0   0.248  -5.0792   1.4486   1.9953
 QDY  H38  H  HNH1  0   0.400  -3.2411   0.9407  -1.3655
 QDY  H39  H  HNH1  0   0.405   3.4473  -0.0082   1.1715

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
 QDY  C18  C17  aromatic  1.389  0.020  1.389
 QDY  C18  C19  aromatic  1.389  0.020  1.389
 QDY  N27  C28  aromatic  1.328  0.020  1.328
 QDY  N27  C26  aromatic  1.326  0.020  1.326
 QDY  C17  C16  aromatic  1.389  0.020  1.389
 QDY  C19  C14  aromatic  1.393  0.020  1.393
 QDY  C16  C15  aromatic  1.388  0.020  1.388
 QDY  C14  C15  aromatic  1.393  0.020  1.393
 QDY  C14  C13  single    1.504  0.020  1.504
 QDY  C28  C29  aromatic  1.387  0.020  1.387
 QDY  C13  C12  single    1.539  0.020  1.539
 QDY  C26  C25  aromatic  1.392  0.020  1.392
 QDY  O21  C20  double    1.223  0.020  1.223
 QDY  C29  C30  aromatic  1.386  0.020  1.386
 QDY  C12  C20  single    1.517  0.020  1.517
 QDY  C12  S11  single    1.818  0.020  1.818
 QDY  C20  N22  single    1.337  0.020  1.337
 QDY  C25  C30  aromatic  1.390  0.020  1.390
 QDY  C25  C24  single    1.499  0.020  1.499
 QDY  S11  C10  single    1.816  0.020  1.816
 QDY  C24  C23  single    1.526  0.020  1.526
 QDY  N22  C23  single    1.447  0.020  1.447
 QDY  C03  C02  single    1.524  0.020  1.524
 QDY  C10  C09  single    1.526  0.020  1.526
 QDY  C02  C04  single    1.524  0.020  1.524
 QDY  C02  C01  single    1.524  0.020  1.524
 QDY  C02  O05  single    1.452  0.020  1.452
 QDY  O07  C06  double    1.215  0.020  1.215
 QDY  C06  N08  single    1.349  0.020  1.349
 QDY  C06  O05  single    1.333  0.020  1.333
 QDY  C09  N08  single    1.446  0.020  1.446
 QDY  C09  C31  single    1.542  0.020  1.542
 QDY  C31  C32  single    1.502  0.020  1.502
 QDY  C41  C32  aromatic  1.373  0.020  1.373
 QDY  C41  C40  aromatic  1.409  0.020  1.409
 QDY  C32  C33  aromatic  1.426  0.020  1.426
 QDY  C40  C39  aromatic  1.366  0.020  1.366
 QDY  C33  C34  aromatic  1.417  0.020  1.417
 QDY  C33  C38  aromatic  1.422  0.020  1.422
 QDY  C39  C38  aromatic  1.415  0.020  1.415
 QDY  C34  C35  aromatic  1.369  0.020  1.369
 QDY  C38  C37  aromatic  1.415  0.020  1.415
 QDY  C35  C36  aromatic  1.409  0.020  1.409
 QDY  C37  C36  aromatic  1.367  0.020  1.367
 QDY  C10  H1   single    0.970  0.020  1.090
 QDY  C10  H2   single    0.970  0.020  1.090
 QDY  C12  H3   single    0.970  0.020  1.090
 QDY  C13  H4   single    0.970  0.020  1.090
 QDY  C13  H5   single    0.970  0.020  1.090
 QDY  C15  H6   single    0.930  0.020  1.080
 QDY  C16  H7   single    0.930  0.020  1.080
 QDY  C17  H8   single    0.930  0.020  1.080
 QDY  C18  H9   single    0.930  0.020  1.080
 QDY  C19  H10  single    0.930  0.020  1.080
 QDY  C01  H11  single    0.970  0.020  1.090
 QDY  C01  H12  single    0.970  0.020  1.090
 QDY  C01  H13  single    0.970  0.020  1.090
 QDY  C03  H14  single    0.970  0.020  1.090
 QDY  C03  H15  single    0.970  0.020  1.090
 QDY  C03  H16  single    0.970  0.020  1.090
 QDY  C04  H17  single    0.970  0.020  1.090
 QDY  C04  H18  single    0.970  0.020  1.090
 QDY  C04  H19  single    0.970  0.020  1.090
 QDY  C09  H20  single    0.970  0.020  1.090
 QDY  C23  H21  single    0.970  0.020  1.090
 QDY  C23  H22  single    0.970  0.020  1.090
 QDY  C24  H23  single    0.970  0.020  1.090
 QDY  C24  H24  single    0.970  0.020  1.090
 QDY  C26  H25  single    0.930  0.020  1.080
 QDY  C28  H26  single    0.930  0.020  1.080
 QDY  C29  H27  single    0.930  0.020  1.080
 QDY  C30  H28  single    0.930  0.020  1.080
 QDY  C31  H29  single    0.970  0.020  1.090
 QDY  C31  H30  single    0.970  0.020  1.090
 QDY  C34  H31  single    0.930  0.020  1.080
 QDY  C35  H32  single    0.930  0.020  1.080
 QDY  C36  H33  single    0.930  0.020  1.080
 QDY  C37  H34  single    0.930  0.020  1.080
 QDY  C39  H35  single    0.930  0.020  1.080
 QDY  C40  H36  single    0.930  0.020  1.080
 QDY  C41  H37  single    0.930  0.020  1.080
 QDY  N08  H38  single    0.860  0.020  1.020
 QDY  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
 QDY  H2   C10  H1   108.06  3.000
 QDY  H2   C10  S11  109.78  3.000
 QDY  H1   C10  S11  109.27  3.000
 QDY  H2   C10  C09  108.31  3.000
 QDY  H1   C10  C09  111.67  3.000
 QDY  S11  C10  C09  109.73  3.000
 QDY  H3   C12  S11  107.79  3.000
 QDY  H3   C12  C20  110.65  3.000
 QDY  S11  C12  C20  107.17  3.000
 QDY  H3   C12  C13  109.32  3.000
 QDY  S11  C12  C13  112.88  3.000
 QDY  C20  C12  C13  109.01  3.000
 QDY  H5   C13  H4   107.12  3.000
 QDY  H5   C13  C14  110.60  3.000
 QDY  H4   C13  C14  110.56  3.000
 QDY  H5   C13  C12  108.95  3.000
 QDY  H4   C13  C12  108.64  3.000
 QDY  C14  C13  C12  110.88  3.000
 QDY  C19  C14  C15  118.63  3.000
 QDY  C15  C14  C13  120.53  3.000
 QDY  C19  C14  C13  120.69  3.000
 QDY  H6   C15  C16  119.58  3.000
 QDY  H6   C15  C14  119.64  3.000
 QDY  C16  C15  C14  120.78  3.000
 QDY  H7   C16  C17  120.08  3.000
 QDY  H7   C16  C15  119.81  3.000
 QDY  C17  C16  C15  120.11  3.000
 QDY  H8   C17  C18  120.19  3.000
 QDY  H8   C17  C16  120.23  3.000
 QDY  C18  C17  C16  119.58  3.000
 QDY  H9   C18  C19  119.81  3.000
 QDY  H9   C18  C17  120.08  3.000
 QDY  C19  C18  C17  120.11  3.000
 QDY  H10  C19  C18  119.66  3.000
 QDY  H10  C19  C14  119.54  3.000
 QDY  C18  C19  C14  120.79  3.000
 QDY  H13  C01  H12  108.74  3.000
 QDY  H13  C01  H11  107.70  3.000
 QDY  H12  C01  H11  107.58  3.000
 QDY  H13  C01  C02  112.46  3.000
 QDY  H12  C01  C02  110.85  3.000
 QDY  H11  C01  C02  109.34  3.000
 QDY  O05  C02  C04  111.19  3.000
 QDY  O05  C02  C03  103.03  3.000
 QDY  C04  C02  C03  109.83  3.000
 QDY  O05  C02  C01  110.69  3.000
 QDY  C04  C02  C01  111.94  3.000
 QDY  C03  C02  C01  109.79  3.000
 QDY  H16  C03  H15  107.86  3.000
 QDY  H16  C03  H14  107.74  3.000
 QDY  H15  C03  H14  108.48  3.000
 QDY  H16  C03  C02  109.84  3.000
 QDY  H15  C03  C02  111.41  3.000
 QDY  H14  C03  C02  111.38  3.000
 QDY  H19  C04  H18  107.63  3.000
 QDY  H19  C04  H17  107.88  3.000
 QDY  H18  C04  H17  108.76  3.000
 QDY  H19  C04  C02  109.19  3.000
 QDY  H18  C04  C02  110.94  3.000
 QDY  H17  C04  C02  112.29  3.000
 QDY  O07  C06  O05  125.63  3.000
 QDY  O05  C06  N08  110.07  3.000
 QDY  O07  C06  N08  124.30  3.000
 QDY  H20  C09  N08  104.37  3.000
 QDY  H20  C09  C31  108.22  3.000
 QDY  N08  C09  C31  113.50  3.000
 QDY  H20  C09  C10  107.21  3.000
 QDY  C31  C09  C10  109.91  3.000
 QDY  N08  C09  C10  113.17  3.000
 QDY  O21  C20  N22  123.72  3.000
 QDY  N22  C20  C12  114.97  3.000
 QDY  O21  C20  C12  121.24  3.000
 QDY  H22  C23  H21  107.17  3.000
 QDY  H22  C23  N22  109.24  3.000
 QDY  H21  C23  N22  110.88  3.000
 QDY  H22  C23  C24  109.54  3.000
 QDY  H21  C23  C24  110.11  3.000
 QDY  N22  C23  C24  109.85  3.000
 QDY  H24  C24  H23  107.28  3.000
 QDY  H24  C24  C25  109.68  3.000
 QDY  H23  C24  C25  110.20  3.000
 QDY  H24  C24  C23  108.92  3.000
 QDY  H23  C24  C23  109.71  3.000
 QDY  C25  C24  C23  110.97  3.000
 QDY  C30  C25  C26  117.07  3.000
 QDY  C30  C25  C24  122.27  3.000
 QDY  C26  C25  C24  120.63  3.000
 QDY  H25  C26  N27  116.35  3.000
 QDY  H25  C26  C25  119.41  3.000
 QDY  N27  C26  C25  124.24  3.000
 QDY  H26  C28  N27  116.69  3.000
 QDY  H26  C28  C29  120.29  3.000
 QDY  N27  C28  C29  123.01  3.000
 QDY  H27  C29  C30  121.17  3.000
 QDY  H27  C29  C28  120.29  3.000
 QDY  C30  C29  C28  118.54  3.000
 QDY  H28  C30  C29  120.34  3.000
 QDY  H28  C30  C25  120.34  3.000
 QDY  C29  C30  C25  119.32  3.000
 QDY  H30  C31  H29  106.14  3.000
 QDY  H30  C31  C32  109.36  3.000
 QDY  H29  C31  C32  111.29  3.000
 QDY  H30  C31  C09  109.15  3.000
 QDY  H29  C31  C09  107.93  3.000
 QDY  C32  C31  C09  112.74  3.000
 QDY  C41  C32  C33  118.87  3.000
 QDY  C33  C32  C31  121.52  3.000
 QDY  C41  C32  C31  119.57  3.000
 QDY  C38  C33  C34  118.06  3.000
 QDY  C38  C33  C32  119.32  3.000
 QDY  C34  C33  C32  122.62  3.000
 QDY  H31  C34  C35  118.84  3.000
 QDY  H31  C34  C33  119.91  3.000
 QDY  C35  C34  C33  121.24  3.000
 QDY  H32  C35  C36  119.67  3.000
 QDY  H32  C35  C34  119.88  3.000
 QDY  C36  C35  C34  120.45  3.000
 QDY  H33  C36  C37  120.29  3.000
 QDY  H33  C36  C35  119.83  3.000
 QDY  C37  C36  C35  119.88  3.000
 QDY  H34  C37  C38  118.78  3.000
 QDY  H34  C37  C36  120.26  3.000
 QDY  C38  C37  C36  120.96  3.000
 QDY  C39  C38  C37  121.01  3.000
 QDY  C37  C38  C33  119.41  3.000
 QDY  C39  C38  C33  119.57  3.000
 QDY  H35  C39  C40  120.72  3.000
 QDY  H35  C39  C38  119.05  3.000
 QDY  C40  C39  C38  120.23  3.000
 QDY  H36  C40  C41  119.45  3.000
 QDY  H36  C40  C39  120.38  3.000
 QDY  C41  C40  C39  120.17  3.000
 QDY  H37  C41  C40  118.91  3.000
 QDY  H37  C41  C32  119.26  3.000
 QDY  C40  C41  C32  121.83  3.000
 QDY  H38  N08  C09  117.31  3.000
 QDY  H38  N08  C06  118.03  3.000
 QDY  C09  N08  C06  123.93  3.000
 QDY  H39  N22  C23  117.61  3.000
 QDY  H39  N22  C20  118.25  3.000
 QDY  C23  N22  C20  123.08  3.000
 QDY  C28  N27  C26  117.81  3.000
 QDY  C06  O05  C02  122.63  3.000
 QDY  C12  S11  C10   98.83  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
 QDY  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 QDY  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 QDY  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 QDY  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 QDY  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 QDY  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 QDY  CONST_07  C28  N27  C26  C25     0.00   0.0  0
 QDY  CONST_08  C28  C29  C30  C25     0.00   0.0  0
 QDY  CONST_09  C29  C28  N27  C26     0.00   0.0  0
 QDY  CONST_10  C29  C30  C25  C26     0.00   0.0  0
 QDY  CONST_11  N27  C28  C29  C30     0.00   0.0  0
 QDY  CONST_12  N27  C26  C25  C30     0.00   0.0  0
 QDY  CONST_13  C39  C40  C41  C32     0.00   0.0  0
 QDY  CONST_14  C35  C34  C33  C32   180.00   0.0  0
 QDY  CONST_15  C39  C38  C33  C32     0.00   0.0  0
 QDY  CONST_16  C37  C38  C33  C32   180.00   0.0  0
 QDY  CONST_17  C40  C41  C32  C33     0.00   0.0  0
 QDY  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 QDY  CONST_19  C40  C39  C38  C33     0.00   0.0  0
 QDY  CONST_20  C36  C37  C38  C33     0.00   0.0  0
 QDY  CONST_21  C41  C32  C33  C34   180.00   0.0  0
 QDY  CONST_22  C39  C38  C33  C34   180.00   0.0  0
 QDY  CONST_23  C37  C38  C33  C34     0.00   0.0  0
 QDY  CONST_24  C37  C36  C35  C34     0.00   0.0  0
 QDY  CONST_25  C38  C33  C34  C35     0.00   0.0  0
 QDY  CONST_26  C38  C37  C36  C35     0.00   0.0  0
 QDY  CONST_27  C39  C38  C37  C36   180.00   0.0  0
 QDY  CONST_28  C40  C39  C38  C37   180.00   0.0  0
 QDY  CONST_29  C41  C32  C33  C38     0.00   0.0  0
 QDY  CONST_30  C41  C40  C39  C38     0.00   0.0  0
 QDY  CONST_31  C18  C19  C14  C13   180.00   0.0  0
 QDY  CONST_32  C16  C15  C14  C13   180.00   0.0  0
 QDY  CONST_33  N27  C26  C25  C24   180.00   0.0  0
 QDY  CONST_34  C29  C30  C25  C24   180.00   0.0  0
 QDY  CONST_35  C40  C41  C32  C31   180.00   0.0  0
 QDY  CONST_36  C34  C33  C32  C31     0.00   0.0  0
 QDY  CONST_37  C38  C33  C32  C31   180.00   0.0  0
 QDY  CONST_38  H9   C18  C19  C14   180.00   0.0  0
 QDY  CONST_39  H7   C16  C15  C14   180.00   0.0  0
 QDY  CONST_40  H8   C17  C16  C15   180.00   0.0  0
 QDY  CONST_41  H10  C19  C14  C15   180.00   0.0  0
 QDY  CONST_42  H6   C15  C16  C17   180.00   0.0  0
 QDY  CONST_43  H27  C29  C30  C25   180.00   0.0  0
 QDY  CONST_44  H26  C28  N27  C26   180.00   0.0  0
 QDY  CONST_45  H28  C30  C25  C26   180.00   0.0  0
 QDY  CONST_46  H25  C26  N27  C28   180.00   0.0  0
 QDY  CONST_47  H36  C40  C41  C32   180.00   0.0  0
 QDY  CONST_48  H31  C34  C33  C32     0.00   0.0  0
 QDY  CONST_49  H37  C41  C32  C33   180.00   0.0  0
 QDY  CONST_50  H32  C35  C34  C33   180.00   0.0  0
 QDY  CONST_51  H35  C39  C38  C33   180.00   0.0  0
 QDY  CONST_52  H34  C37  C38  C33   180.00   0.0  0
 QDY  CONST_53  H33  C36  C35  C34   180.00   0.0  0
 QDY  CONST_54  C23  N22  C20  C12   180.00   0.0  0
 QDY  CONST_55  O21  C20  N22  C23     0.00   0.0  0
 QDY  CONST_56  H39  N22  C20  C12     0.00   0.0  0
 QDY  Var_01    C19  C14  C13  C12   -99.31  30.0  2
 QDY  Var_02    C41  C32  C31  C09  -100.53  30.0  2
 QDY  Var_03    C26  C25  C24  C23   -94.78  30.0  2
 QDY  Var_04    N22  C23  C24  C25   175.37  30.0  3
 QDY  Var_05    C09  C10  S11  C12  -173.97  30.0  3
 QDY  Var_06    O07  C06  O05  C02    -7.94  30.0  1
 QDY  Var_07    C24  C23  N22  C20  -156.17  30.0  3
 QDY  Var_08    H14  C03  C02  C01  -179.11  30.0  3
 QDY  Var_09    H17  C04  C02  C01    56.04  30.0  3
 QDY  Var_10    H11  C01  C02  C03   -55.94  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
 QDY  chir_01  C12  C13  C20  S11  negativ
 QDY  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
 QDY  plan-1  C13  0.020
 QDY  plan-1  C14  0.020
 QDY  plan-1  C15  0.020
 QDY  plan-1  C16  0.020
 QDY  plan-1  C17  0.020
 QDY  plan-1  C18  0.020
 QDY  plan-1  C19  0.020
 QDY  plan-1  H6   0.020
 QDY  plan-1  H7   0.020
 QDY  plan-1  H8   0.020
 QDY  plan-1  H9   0.020
 QDY  plan-1  H10  0.020
 QDY  plan-2  C24  0.020
 QDY  plan-2  C25  0.020
 QDY  plan-2  C26  0.020
 QDY  plan-2  C28  0.020
 QDY  plan-2  C29  0.020
 QDY  plan-2  C30  0.020
 QDY  plan-2  N27  0.020
 QDY  plan-2  H25  0.020
 QDY  plan-2  H26  0.020
 QDY  plan-2  H27  0.020
 QDY  plan-2  H28  0.020
 QDY  plan-3  C31  0.020
 QDY  plan-3  C32  0.020
 QDY  plan-3  C33  0.020
 QDY  plan-3  C34  0.020
 QDY  plan-3  C35  0.020
 QDY  plan-3  C36  0.020
 QDY  plan-3  C37  0.020
 QDY  plan-3  C38  0.020
 QDY  plan-3  C39  0.020
 QDY  plan-3  C40  0.020
 QDY  plan-3  C41  0.020
 QDY  plan-3  H31  0.020
 QDY  plan-3  H32  0.020
 QDY  plan-3  H33  0.020
 QDY  plan-3  H34  0.020
 QDY  plan-3  H35  0.020
 QDY  plan-3  H36  0.020
 QDY  plan-3  H37  0.020
 QDY  plan-4  C12  0.020
 QDY  plan-4  C20  0.020
 QDY  plan-4  C23  0.020
 QDY  plan-4  N22  0.020
 QDY  plan-4  O21  0.020
 QDY  plan-4  H39  0.020
 QDY  plan-5  C06  0.020
 QDY  plan-5  N08  0.020
 QDY  plan-5  O05  0.020
 QDY  plan-5  O07  0.020

