# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 18:38:59 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]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](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
#
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
 QDP  QDP  'tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate'  ligand  84  45  .  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_QDP
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
 QDP  C12  C  CH1   0  -0.490   2.4389   0.9883  -0.1512
 QDP  C20  C  CR66  0   0.111   0.0491   4.9847  -0.7147
 QDP  C01  C  CH3   0  -0.669  -4.4205   2.5063   1.8308
 QDP  C02  C  CT    0   0.200  -4.8555   1.5278   0.7463
 QDP  C03  C  CH3   0  -0.679  -5.8036   0.4595   1.2814
 QDP  C04  C  CH3   0  -0.658  -5.5283   2.2834  -0.3934
 QDP  C06  C  C     0   0.780  -2.8795   0.0984   0.7431
 QDP  C09  C  CH1   0  -0.088  -0.9736  -1.3702   0.2133
 QDP  C10  C  CH2   0  -0.550   0.4157  -0.9494  -0.2575
 QDP  C13  C  CH2   0  -0.550   2.8273   2.4517   0.1558
 QDP  C14  C  CR6   0   0.112   1.9557   3.4463  -0.5652
 QDP  C15  C  CR66  0   0.105   0.8437   4.0888   0.0548
 QDP  C16  C  CR16  0  -0.328   0.4814   3.8790   1.4088
 QDP  C17  C  CR16  0  -0.246  -0.6045   4.5033   1.9585
 QDP  C18  C  CR16  0  -0.256  -1.3945   5.3797   1.1881
 QDP  C19  C  CR16  0  -0.312  -1.0689   5.6157  -0.1179
 QDP  C21  C  CR16  0  -0.333   0.3788   5.2296  -2.0673
 QDP  C22  C  CR16  0  -0.244   1.4552   4.6117  -2.6383
 QDP  C23  C  CR16  0  -0.327   2.2392   3.7223  -1.8802
 QDP  C24  C  C     0   0.492   3.4692   0.0653   0.4787
 QDP  C27  C  C1    0   0.037   5.0627  -1.0573  -0.7687
 QDP  C28  C  CH2   0  -0.608   6.3733  -1.1400  -1.4791
 QDP  C29  C  CR6   0   0.009   7.2843  -2.0861  -0.7415
 QDP  C30  C  CR16  0  -0.170   7.8883  -1.7141   0.4548
 QDP  C31  C  CR16  0  -0.317   8.7022  -2.6222   1.1105
 QDP  C32  C  CR16  0  -0.068   8.8792  -3.8785   0.5479
 QDP  C34  C  CR16  0  -0.097   7.5307  -3.3712  -1.2111
 QDP  C35  C  CH2   0  -0.530  -1.3641  -2.7415  -0.3661
 QDP  C36  C  CR6   0   0.129  -2.6812  -3.2195   0.1829
 QDP  C37  C  CR66  0   0.080  -3.9280  -2.9161  -0.4398
 QDP  C38  C  CR16  0  -0.330  -4.0307  -2.2143  -1.6670
 QDP  C39  C  CR16  0  -0.242  -5.2460  -1.9352  -2.2295
 QDP  C40  C  CR16  0  -0.266  -6.4370  -2.3443  -1.5973
 QDP  C41  C  CR16  0  -0.308  -6.3777  -3.0309  -0.4172
 QDP  C42  C  CR66  0   0.120  -5.1347  -3.3343   0.1881
 QDP  C43  C  CR16  0  -0.339  -5.0801  -4.0494   1.4053
 QDP  C44  C  CR16  0  -0.242  -3.8748  -4.3459   1.9764
 QDP  C45  C  CR16  0  -0.324  -2.6819  -3.9270   1.3598
 QDP  N08  N  NH1   0  -0.650  -1.9377  -0.3520  -0.1155
 QDP  N26  N  N     0  -0.365   4.6496   0.0143  -0.2424
 QDP  N33  N  N     0  -0.399   8.3065  -4.2508  -0.5899
 QDP  O05  O  O2    0  -0.502  -3.7022   0.9293   0.1057
 QDP  O07  O  O     0  -0.512  -2.9413  -0.2025   1.9167
 QDP  O25  O  O     0  -0.388   3.3288  -0.4871   1.5421
 QDP  S11  S  S2    0   0.048   0.7647   0.6863   0.4470
 QDP  H1   H  HCH1  0   0.305   2.4644   0.8533  -1.2372
 QDP  H2   H  HCH3  0   0.233  -3.7483   3.2649   1.4250
 QDP  H3   H  HCH3  0   0.229  -5.2981   3.0171   2.2293
 QDP  H4   H  HCH3  0   0.243  -3.9194   2.0072   2.6571
 QDP  H5   H  HCH3  0   0.228  -6.7673   0.9169   1.5096
 QDP  H6   H  HCH3  0   0.249  -5.9704  -0.3194   0.5350
 QDP  H7   H  HCH3  0   0.242  -5.4342  -0.0133   2.1883
 QDP  H8   H  HCH3  0   0.233  -4.8563   3.0225  -0.8323
 QDP  H9   H  HCH3  0   0.234  -5.8545   1.6038  -1.1827
 QDP  H10  H  HCH3  0   0.228  -6.4065   2.8111  -0.0215
 QDP  H11  H  HCH1  0   0.272  -0.9525  -1.4593   1.3003
 QDP  H12  H  HCH2  0   0.276   1.1478  -1.6828   0.0826
 QDP  H13  H  HCH2  0   0.269   0.4636  -0.8987  -1.3485
 QDP  H14  H  HCH2  0   0.280   2.8285   2.6077   1.2349
 QDP  H15  H  HCH2  0   0.293   3.8594   2.5907  -0.1704
 QDP  H16  H  HCR6  0   0.243   1.0627   3.2122   2.0301
 QDP  H17  H  HCR6  0   0.255  -0.8603   4.3223   2.9943
 QDP  H18  H  HCR6  0   0.256  -2.2531   5.8641   1.6346
 QDP  H19  H  HCR6  0   0.253  -1.6658   6.2908  -0.7195
 QDP  H20  H  HCR6  0   0.254  -0.2323   5.9149  -2.6421
 QDP  H21  H  HCR6  0   0.257   1.7117   4.8016  -3.6722
 QDP  H22  H  HCR6  0   0.251   3.0909   3.2440  -2.3509
 QDP  H23  H  H     0   0.269   4.4865  -1.9856  -0.7199
 QDP  H24  H  HCH2  0   0.292   6.1988  -1.5080  -2.4933
 QDP  H25  H  HCH2  0   0.287   6.8166  -0.1464  -1.5512
 QDP  H26  H  HCR6  0   0.274   7.7265  -0.7243   0.8651
 QDP  H27  H  HCR6  0   0.275   9.1912  -2.3661   2.0402
 QDP  H28  H  HCR6  0   0.267   9.5106  -4.6117   1.0372
 QDP  H29  H  HCR6  0   0.262   7.0761  -3.6986  -2.1414
 QDP  H30  H  HCH2  0   0.253  -1.3632  -2.6959  -1.4573
 QDP  H31  H  HCH2  0   0.265  -0.5837  -3.4559  -0.0932
 QDP  H32  H  HCR6  0   0.240  -3.1349  -1.8928  -2.1794
 QDP  H33  H  HCR6  0   0.253  -5.2940  -1.3975  -3.1675
 QDP  H34  H  HCR6  0   0.254  -7.3938  -2.1180  -2.0498
 QDP  H35  H  HCR6  0   0.251  -7.2880  -3.3529   0.0744
 QDP  H36  H  HCR6  0   0.251  -6.0061  -4.3611   1.8738
 QDP  H37  H  HCR6  0   0.253  -3.8298  -4.9018   2.9041
 QDP  H38  H  HCR6  0   0.246  -1.7356  -4.1620   1.8335
 QDP  H39  H  HNH1  0   0.390  -1.9943  -0.0537  -1.0768

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
 QDP  C18  C19  aromatic  1.366  0.020  1.366
 QDP  C18  C17  aromatic  1.409  0.020  1.409
 QDP  C19  C20  aromatic  1.416  0.020  1.416
 QDP  C17  C16  aromatic  1.368  0.020  1.368
 QDP  C04  C02  single    1.524  0.020  1.524
 QDP  C01  C02  single    1.524  0.020  1.524
 QDP  C16  C15  aromatic  1.417  0.020  1.417
 QDP  C20  C21  aromatic  1.414  0.020  1.414
 QDP  C20  C15  aromatic  1.423  0.020  1.423
 QDP  C03  C02  single    1.525  0.020  1.525
 QDP  C02  O05  single    1.449  0.020  1.449
 QDP  C21  C22  aromatic  1.366  0.020  1.366
 QDP  C15  C14  aromatic  1.426  0.020  1.426
 QDP  C44  C45  aromatic  1.407  0.020  1.407
 QDP  C44  C43  aromatic  1.366  0.020  1.366
 QDP  C45  C36  aromatic  1.373  0.020  1.373
 QDP  O05  C06  single    1.332  0.020  1.332
 QDP  C22  C23  aromatic  1.407  0.020  1.407
 QDP  C14  C23  aromatic  1.373  0.020  1.373
 QDP  C14  C13  single    1.506  0.020  1.506
 QDP  C43  C42  aromatic  1.413  0.020  1.413
 QDP  C35  C36  single    1.505  0.020  1.505
 QDP  C35  C09  single    1.539  0.020  1.539
 QDP  C36  C37  aromatic  1.426  0.020  1.426
 QDP  C13  C12  single    1.545  0.020  1.545
 QDP  C06  N08  single    1.352  0.020  1.352
 QDP  C06  O07  double    1.213  0.020  1.213
 QDP  C09  N08  single    1.440  0.020  1.440
 QDP  C09  C10  single    1.526  0.020  1.526
 QDP  C42  C37  aromatic  1.423  0.020  1.423
 QDP  C42  C41  aromatic  1.415  0.020  1.415
 QDP  C31  C30  aromatic  1.385  0.020  1.385
 QDP  C31  C32  aromatic  1.388  0.020  1.388
 QDP  C37  C38  aromatic  1.417  0.020  1.417
 QDP  C30  C29  aromatic  1.391  0.020  1.391
 QDP  C12  S11  single    1.803  0.020  1.803
 QDP  C12  C24  single    1.520  0.020  1.520
 QDP  S11  C10  single    1.815  0.020  1.815
 QDP  C32  N33  aromatic  1.327  0.020  1.327
 QDP  C41  C40  aromatic  1.367  0.020  1.367
 QDP  N26  C24  single    1.384  0.020  1.384
 QDP  N26  C27  double    1.263  0.020  1.263
 QDP  C38  C39  aromatic  1.368  0.020  1.368
 QDP  C29  C28  single    1.506  0.020  1.506
 QDP  C29  C34  aromatic  1.390  0.020  1.390
 QDP  C24  O25  double    1.207  0.020  1.207
 QDP  C28  C27  single    1.493  0.020  1.493
 QDP  N33  C34  aromatic  1.327  0.020  1.327
 QDP  C40  C39  aromatic  1.409  0.020  1.409
 QDP  C12  H1   single    0.970  0.020  1.090
 QDP  C01  H2   single    0.970  0.020  1.090
 QDP  C01  H3   single    0.970  0.020  1.090
 QDP  C01  H4   single    0.970  0.020  1.090
 QDP  C03  H5   single    0.970  0.020  1.090
 QDP  C03  H6   single    0.970  0.020  1.090
 QDP  C03  H7   single    0.970  0.020  1.090
 QDP  C04  H8   single    0.970  0.020  1.090
 QDP  C04  H9   single    0.970  0.020  1.090
 QDP  C04  H10  single    0.970  0.020  1.090
 QDP  C09  H11  single    0.970  0.020  1.090
 QDP  C10  H12  single    0.970  0.020  1.090
 QDP  C10  H13  single    0.970  0.020  1.090
 QDP  C13  H14  single    0.970  0.020  1.090
 QDP  C13  H15  single    0.970  0.020  1.090
 QDP  C16  H16  single    0.930  0.020  1.080
 QDP  C17  H17  single    0.930  0.020  1.080
 QDP  C18  H18  single    0.930  0.020  1.080
 QDP  C19  H19  single    0.930  0.020  1.080
 QDP  C21  H20  single    0.930  0.020  1.080
 QDP  C22  H21  single    0.930  0.020  1.080
 QDP  C23  H22  single    0.930  0.020  1.080
 QDP  C27  H23  single    0.930  0.020  1.080
 QDP  C28  H24  single    0.970  0.020  1.090
 QDP  C28  H25  single    0.970  0.020  1.090
 QDP  C30  H26  single    0.930  0.020  1.080
 QDP  C31  H27  single    0.930  0.020  1.080
 QDP  C32  H28  single    0.930  0.020  1.080
 QDP  C34  H29  single    0.930  0.020  1.080
 QDP  C35  H30  single    0.970  0.020  1.090
 QDP  C35  H31  single    0.970  0.020  1.090
 QDP  C38  H32  single    0.930  0.020  1.080
 QDP  C39  H33  single    0.930  0.020  1.080
 QDP  C40  H34  single    0.930  0.020  1.080
 QDP  C41  H35  single    0.930  0.020  1.080
 QDP  C43  H36  single    0.930  0.020  1.080
 QDP  C44  H37  single    0.930  0.020  1.080
 QDP  C45  H38  single    0.930  0.020  1.080
 QDP  N08  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
 QDP  H1   C12  S11  109.27  3.000
 QDP  H1   C12  C24  108.70  3.000
 QDP  S11  C12  C24  112.96  3.000
 QDP  H1   C12  C13  107.94  3.000
 QDP  C24  C12  C13  108.81  3.000
 QDP  S11  C12  C13  109.03  3.000
 QDP  C21  C20  C19  120.69  3.000
 QDP  C21  C20  C15  119.75  3.000
 QDP  C19  C20  C15  119.57  3.000
 QDP  H4   C01  H3   107.94  3.000
 QDP  H4   C01  H2   108.51  3.000
 QDP  H3   C01  H2   107.80  3.000
 QDP  H4   C01  C02  112.18  3.000
 QDP  H3   C01  C02  109.33  3.000
 QDP  H2   C01  C02  110.94  3.000
 QDP  O05  C02  C04  103.03  3.000
 QDP  O05  C02  C03  111.14  3.000
 QDP  C04  C02  C03  109.59  3.000
 QDP  O05  C02  C01  110.65  3.000
 QDP  C03  C02  C01  112.18  3.000
 QDP  C04  C02  C01  109.87  3.000
 QDP  H7   C03  H6   108.17  3.000
 QDP  H7   C03  H5   107.94  3.000
 QDP  H6   C03  H5   107.89  3.000
 QDP  H7   C03  C02  112.70  3.000
 QDP  H6   C03  C02  110.78  3.000
 QDP  H5   C03  C02  109.20  3.000
 QDP  H10  C04  H9   107.90  3.000
 QDP  H10  C04  H8   107.78  3.000
 QDP  H9   C04  H8   108.36  3.000
 QDP  H10  C04  C02  109.91  3.000
 QDP  H9   C04  C02  111.35  3.000
 QDP  H8   C04  C02  111.40  3.000
 QDP  O07  C06  O05  125.90  3.000
 QDP  O07  C06  N08  124.57  3.000
 QDP  O05  C06  N08  109.53  3.000
 QDP  H11  C09  N08  107.35  3.000
 QDP  H11  C09  C35  107.90  3.000
 QDP  N08  C09  C35  111.97  3.000
 QDP  H11  C09  C10  108.20  3.000
 QDP  N08  C09  C10  110.12  3.000
 QDP  C35  C09  C10  111.13  3.000
 QDP  H13  C10  H12  108.25  3.000
 QDP  H13  C10  S11  109.71  3.000
 QDP  H12  C10  S11  110.85  3.000
 QDP  H13  C10  C09  111.13  3.000
 QDP  H12  C10  C09  109.23  3.000
 QDP  S11  C10  C09  107.69  3.000
 QDP  H15  C13  H14  106.05  3.000
 QDP  H15  C13  C14  108.67  3.000
 QDP  H14  C13  C14  112.33  3.000
 QDP  H15  C13  C12  107.40  3.000
 QDP  H14  C13  C12  109.42  3.000
 QDP  C14  C13  C12  112.64  3.000
 QDP  C23  C14  C15  119.13  3.000
 QDP  C23  C14  C13  118.14  3.000
 QDP  C15  C14  C13  122.72  3.000
 QDP  C16  C15  C14  123.23  3.000
 QDP  C14  C15  C20  118.93  3.000
 QDP  C16  C15  C20  117.84  3.000
 QDP  H16  C16  C17  118.52  3.000
 QDP  H16  C16  C15  120.19  3.000
 QDP  C17  C16  C15  121.29  3.000
 QDP  H17  C17  C18  119.66  3.000
 QDP  H17  C17  C16  119.73  3.000
 QDP  C18  C17  C16  120.61  3.000
 QDP  H18  C18  C19  120.41  3.000
 QDP  H18  C18  C17  119.84  3.000
 QDP  C19  C18  C17  119.76  3.000
 QDP  H19  C19  C18  120.46  3.000
 QDP  H19  C19  C20  118.60  3.000
 QDP  C18  C19  C20  120.94  3.000
 QDP  H20  C21  C22  120.59  3.000
 QDP  H20  C21  C20  119.06  3.000
 QDP  C22  C21  C20  120.35  3.000
 QDP  H21  C22  C23  119.58  3.000
 QDP  H21  C22  C21  120.45  3.000
 QDP  C23  C22  C21  119.98  3.000
 QDP  H22  C23  C22  118.85  3.000
 QDP  H22  C23  C14  119.29  3.000
 QDP  C22  C23  C14  121.86  3.000
 QDP  O25  C24  N26  122.79  3.000
 QDP  O25  C24  C12  124.36  3.000
 QDP  N26  C24  C12  112.61  3.000
 QDP  H23  C27  N26  121.95  3.000
 QDP  H23  C27  C28  115.89  3.000
 QDP  N26  C27  C28  122.15  3.000
 QDP  H25  C28  H24  108.08  3.000
 QDP  H25  C28  C29  111.03  3.000
 QDP  H24  C28  C29  109.85  3.000
 QDP  H25  C28  C27  109.74  3.000
 QDP  H24  C28  C27  108.67  3.000
 QDP  C29  C28  C27  109.43  3.000
 QDP  C34  C29  C30  117.44  3.000
 QDP  C34  C29  C28  121.49  3.000
 QDP  C30  C29  C28  121.06  3.000
 QDP  H26  C30  C31  120.50  3.000
 QDP  H26  C30  C29  120.34  3.000
 QDP  C31  C30  C29  119.16  3.000
 QDP  H27  C31  C32  120.35  3.000
 QDP  H27  C31  C30  121.18  3.000
 QDP  C32  C31  C30  118.47  3.000
 QDP  H28  C32  N33  116.65  3.000
 QDP  H28  C32  C31  120.23  3.000
 QDP  N33  C32  C31  123.12  3.000
 QDP  H29  C34  N33  116.48  3.000
 QDP  H29  C34  C29  119.59  3.000
 QDP  N33  C34  C29  123.93  3.000
 QDP  H31  C35  H30  106.04  3.000
 QDP  H31  C35  C36  109.05  3.000
 QDP  H30  C35  C36  112.24  3.000
 QDP  H31  C35  C09  107.90  3.000
 QDP  H30  C35  C09  109.80  3.000
 QDP  C36  C35  C09  111.58  3.000
 QDP  C45  C36  C37  118.91  3.000
 QDP  C37  C36  C35  122.56  3.000
 QDP  C45  C36  C35  118.47  3.000
 QDP  C42  C37  C38  117.78  3.000
 QDP  C38  C37  C36  123.14  3.000
 QDP  C42  C37  C36  119.08  3.000
 QDP  H32  C38  C39  118.73  3.000
 QDP  H32  C38  C37  119.84  3.000
 QDP  C39  C38  C37  121.43  3.000
 QDP  H33  C39  C40  119.71  3.000
 QDP  H33  C39  C38  119.81  3.000
 QDP  C40  C39  C38  120.48  3.000
 QDP  H34  C40  C41  120.29  3.000
 QDP  H34  C40  C39  119.93  3.000
 QDP  C41  C40  C39  119.77  3.000
 QDP  H35  C41  C42  118.68  3.000
 QDP  H35  C41  C40  120.31  3.000
 QDP  C42  C41  C40  121.01  3.000
 QDP  C43  C42  C41  120.72  3.000
 QDP  C41  C42  C37  119.53  3.000
 QDP  C43  C42  C37  119.75  3.000
 QDP  H36  C43  C44  120.72  3.000
 QDP  H36  C43  C42  119.02  3.000
 QDP  C44  C43  C42  120.27  3.000
 QDP  H37  C44  C45  119.56  3.000
 QDP  H37  C44  C43  120.42  3.000
 QDP  C45  C44  C43  120.02  3.000
 QDP  H38  C45  C44  118.96  3.000
 QDP  H38  C45  C36  119.07  3.000
 QDP  C44  C45  C36  121.97  3.000
 QDP  H39  N08  C09  117.68  3.000
 QDP  H39  N08  C06  117.90  3.000
 QDP  C09  N08  C06  123.84  3.000
 QDP  C27  N26  C24  121.81  3.000
 QDP  C34  N33  C32  117.88  3.000
 QDP  C06  O05  C02  122.54  3.000
 QDP  C10  S11  C12  101.58  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
 QDP  CONST_01  C17  C18  C19  C20     0.00   0.0  0
 QDP  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 QDP  CONST_03  C17  C16  C15  C20     0.00   0.0  0
 QDP  CONST_04  C23  C14  C15  C20     0.00   0.0  0
 QDP  CONST_05  C17  C16  C15  C14   180.00   0.0  0
 QDP  CONST_06  C19  C20  C15  C14   180.00   0.0  0
 QDP  CONST_07  C21  C20  C15  C14     0.00   0.0  0
 QDP  CONST_08  C21  C22  C23  C14     0.00   0.0  0
 QDP  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 QDP  CONST_10  C18  C19  C20  C15     0.00   0.0  0
 QDP  CONST_11  C22  C21  C20  C15     0.00   0.0  0
 QDP  CONST_12  C22  C23  C14  C15     0.00   0.0  0
 QDP  CONST_13  C19  C18  C17  C16     0.00   0.0  0
 QDP  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 QDP  CONST_15  C21  C20  C15  C16   180.00   0.0  0
 QDP  CONST_16  C23  C14  C15  C16   180.00   0.0  0
 QDP  CONST_17  C21  C20  C19  C18   180.00   0.0  0
 QDP  CONST_18  C22  C21  C20  C19   180.00   0.0  0
 QDP  CONST_19  C32  C31  C30  C29     0.00   0.0  0
 QDP  CONST_20  C32  N33  C34  C29     0.00   0.0  0
 QDP  CONST_21  N33  C32  C31  C30     0.00   0.0  0
 QDP  CONST_22  N33  C34  C29  C30     0.00   0.0  0
 QDP  CONST_23  C34  C29  C30  C31     0.00   0.0  0
 QDP  CONST_24  C34  N33  C32  C31     0.00   0.0  0
 QDP  CONST_25  C43  C44  C45  C36     0.00   0.0  0
 QDP  CONST_26  C43  C42  C37  C36     0.00   0.0  0
 QDP  CONST_27  C41  C42  C37  C36   180.00   0.0  0
 QDP  CONST_28  C39  C38  C37  C36   180.00   0.0  0
 QDP  CONST_29  C44  C45  C36  C37     0.00   0.0  0
 QDP  CONST_30  C44  C43  C42  C37     0.00   0.0  0
 QDP  CONST_31  C40  C41  C42  C37     0.00   0.0  0
 QDP  CONST_32  C40  C39  C38  C37     0.00   0.0  0
 QDP  CONST_33  C45  C36  C37  C38   180.00   0.0  0
 QDP  CONST_34  C43  C42  C37  C38   180.00   0.0  0
 QDP  CONST_35  C41  C42  C37  C38     0.00   0.0  0
 QDP  CONST_36  C41  C40  C39  C38     0.00   0.0  0
 QDP  CONST_37  C42  C37  C38  C39     0.00   0.0  0
 QDP  CONST_38  C42  C41  C40  C39     0.00   0.0  0
 QDP  CONST_39  C43  C42  C41  C40   180.00   0.0  0
 QDP  CONST_40  C44  C43  C42  C41   180.00   0.0  0
 QDP  CONST_41  C45  C44  C43  C42     0.00   0.0  0
 QDP  CONST_42  C45  C36  C37  C42     0.00   0.0  0
 QDP  CONST_43  C13  C14  C15  C20   180.00   0.0  0
 QDP  CONST_44  C16  C15  C14  C13     0.00   0.0  0
 QDP  CONST_45  C22  C23  C14  C13   180.00   0.0  0
 QDP  CONST_46  C31  C30  C29  C28   180.00   0.0  0
 QDP  CONST_47  N33  C34  C29  C28   180.00   0.0  0
 QDP  CONST_48  C44  C45  C36  C35   180.00   0.0  0
 QDP  CONST_49  C42  C37  C36  C35   180.00   0.0  0
 QDP  CONST_50  C38  C37  C36  C35     0.00   0.0  0
 QDP  CONST_51  H18  C18  C19  C20   180.00   0.0  0
 QDP  CONST_52  H21  C22  C21  C20   180.00   0.0  0
 QDP  CONST_53  H16  C16  C15  C20   180.00   0.0  0
 QDP  CONST_54  H17  C17  C16  C15   180.00   0.0  0
 QDP  CONST_55  H19  C19  C20  C15   180.00   0.0  0
 QDP  CONST_56  H20  C21  C20  C15   180.00   0.0  0
 QDP  CONST_57  H22  C23  C14  C15   180.00   0.0  0
 QDP  CONST_58  H27  C31  C30  C29   180.00   0.0  0
 QDP  CONST_59  H28  C32  C31  C30   180.00   0.0  0
 QDP  CONST_60  H29  C34  C29  C30   180.00   0.0  0
 QDP  CONST_61  H26  C30  C31  C32   180.00   0.0  0
 QDP  CONST_62  H37  C44  C45  C36   180.00   0.0  0
 QDP  CONST_63  H32  C38  C37  C36     0.00   0.0  0
 QDP  CONST_64  H38  C45  C36  C37   180.00   0.0  0
 QDP  CONST_65  H36  C43  C42  C37   180.00   0.0  0
 QDP  CONST_66  H35  C41  C42  C37   180.00   0.0  0
 QDP  CONST_67  H33  C39  C38  C37   180.00   0.0  0
 QDP  CONST_68  H34  C40  C39  C38   180.00   0.0  0
 QDP  Var_01    C15  C14  C13  C12    98.08  30.0  2
 QDP  Var_02    C45  C36  C35  C09   -87.28  30.0  2
 QDP  Var_03    C30  C29  C28  C27   -74.60  30.0  2
 QDP  Var_04    N26  C27  C28  C29   115.96  30.0  3
 QDP  Var_05    C28  C27  N26  C24  -176.32   0.0  2
 QDP  Var_06    C09  C10  S11  C12   177.92  30.0  3
 QDP  Var_07    N08  C06  O05  C02   177.01  30.0  3
 QDP  Var_08    O05  C06  N08  C09  -173.48  30.0  3
 QDP  Var_09    H8   C04  C02  C01    59.19  30.0  3
 QDP  Var_10    H5   C03  C02  C01    70.63  30.0  3
 QDP  Var_11    H2   C01  C02  C03  -179.64  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
 QDP  chir_01  C12  C13  S11  C24  positiv
 QDP  chir_02  C09  N08  C35  C10  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
 QDP  plan-1  C28  0.020
 QDP  plan-1  C29  0.020
 QDP  plan-1  C30  0.020
 QDP  plan-1  C31  0.020
 QDP  plan-1  C32  0.020
 QDP  plan-1  C34  0.020
 QDP  plan-1  N33  0.020
 QDP  plan-1  H26  0.020
 QDP  plan-1  H27  0.020
 QDP  plan-1  H28  0.020
 QDP  plan-1  H29  0.020
 QDP  plan-2  C20  0.020
 QDP  plan-2  C13  0.020
 QDP  plan-2  C14  0.020
 QDP  plan-2  C15  0.020
 QDP  plan-2  C16  0.020
 QDP  plan-2  C17  0.020
 QDP  plan-2  C18  0.020
 QDP  plan-2  C19  0.020
 QDP  plan-2  C21  0.020
 QDP  plan-2  C22  0.020
 QDP  plan-2  C23  0.020
 QDP  plan-2  H16  0.020
 QDP  plan-2  H17  0.020
 QDP  plan-2  H18  0.020
 QDP  plan-2  H19  0.020
 QDP  plan-2  H20  0.020
 QDP  plan-2  H21  0.020
 QDP  plan-2  H22  0.020
 QDP  plan-3  C35  0.020
 QDP  plan-3  C36  0.020
 QDP  plan-3  C37  0.020
 QDP  plan-3  C38  0.020
 QDP  plan-3  C39  0.020
 QDP  plan-3  C40  0.020
 QDP  plan-3  C41  0.020
 QDP  plan-3  C42  0.020
 QDP  plan-3  C43  0.020
 QDP  plan-3  C44  0.020
 QDP  plan-3  C45  0.020
 QDP  plan-3  H32  0.020
 QDP  plan-3  H33  0.020
 QDP  plan-3  H34  0.020
 QDP  plan-3  H35  0.020
 QDP  plan-3  H36  0.020
 QDP  plan-3  H37  0.020
 QDP  plan-3  H38  0.020
 QDP  plan-4  C12  0.020
 QDP  plan-4  C24  0.020
 QDP  plan-4  C27  0.020
 QDP  plan-4  C28  0.020
 QDP  plan-4  N26  0.020
 QDP  plan-4  O25  0.020
 QDP  plan-4  H23  0.020
 QDP  plan-5  C06  0.020
 QDP  plan-5  N08  0.020
 QDP  plan-5  O05  0.020
 QDP  plan-5  O07  0.020

