# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 06:39:48 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]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)NCc3cccnc3)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
 QDJ  QDJ  'tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate'  ligand  83  44  .  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_QDJ
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
 QDJ  C01  C  CH3   0  -0.670  -0.1620   3.2849  -3.2253
 QDJ  C02  C  CT    0   0.193  -1.5319   3.3419  -2.5587
 QDJ  C03  C  CH3   0  -0.673  -1.7251   4.6197  -1.7492
 QDJ  C04  C  CH3   0  -0.660  -2.6230   3.2414  -3.6180
 QDJ  C06  C  C     0   0.790  -0.9930   1.8851  -0.6812
 QDJ  C09  C  CH1   0  -0.062  -0.7808   0.1473   1.0592
 QDJ  C10  C  CH2   0  -0.575   0.6970  -0.1884   0.8644
 QDJ  C12  C  CH1   0  -0.505   2.6563  -1.5420  -0.5881
 QDJ  C13  C  CH2   0  -0.533   3.0290  -2.4428  -1.7699
 QDJ  C14  C  CR6   0   0.107   2.1554  -3.6625  -1.8940
 QDJ  C15  C  CR66  0   0.096   1.0656  -3.7285  -2.8111
 QDJ  C16  C  CR16  0  -0.330   0.7181  -2.6611  -3.6771
 QDJ  C17  C  CR16  0  -0.253  -0.3343  -2.7651  -4.5453
 QDJ  C18  C  CR16  0  -0.262  -1.1044  -3.9441  -4.6002
 QDJ  C19  C  CR16  0  -0.311  -0.7984  -4.9940  -3.7803
 QDJ  C20  C  CR66  0   0.113   0.2839  -4.9165  -2.8712
 QDJ  C21  C  CR16  0  -0.334   0.5942  -6.0030  -2.0214
 QDJ  C22  C  CR16  0  -0.242   1.6420  -5.9184  -1.1488
 QDJ  C23  C  CR16  0  -0.329   2.4204  -4.7469  -1.0946
 QDJ  C24  C  C     0   0.609   3.5669  -0.3231  -0.5539
 QDJ  C27  C  CH2   0  -0.382   4.8681   1.1484   0.9330
 QDJ  C28  C  CR6   0   0.026   4.1097   2.2545   1.6188
 QDJ  C29  C  CR16  0  -0.107   4.5382   2.7589   2.8406
 QDJ  C31  C  CR16  0  -0.071   2.8171   4.2384   2.9691
 QDJ  C32  C  CR16  0  -0.316   2.2938   3.8075   1.7578
 QDJ  C33  C  CR16  0  -0.187   2.9557   2.8051   1.0702
 QDJ  C34  C  CH2   0  -0.570  -0.9505   1.0099   2.3220
 QDJ  C35  C  CR6   0   0.147  -2.3808   1.3783   2.5886
 QDJ  C36  C  CR66  0   0.088  -3.2872   0.4602   3.1963
 QDJ  C37  C  CR16  0  -0.342  -2.8936  -0.8326   3.6227
 QDJ  C38  C  CR16  0  -0.251  -3.7866  -1.6898   4.2073
 QDJ  C39  C  CR16  0  -0.262  -5.1278  -1.3028   4.3990
 QDJ  C40  C  CR16  0  -0.310  -5.5417  -0.0616   4.0014
 QDJ  C41  C  CR66  0   0.115  -4.6418   0.8459   3.3937
 QDJ  C42  C  CR16  0  -0.336  -5.0689   2.1300   2.9817
 QDJ  C43  C  CR16  0  -0.243  -4.1850   2.9959   2.4026
 QDJ  C44  C  CR16  0  -0.344  -2.8425   2.6143   2.2109
 QDJ  N08  N  NH1   0  -0.670  -1.3911   0.7250  -0.1179
 QDJ  N26  N  NH1   0  -0.623   4.0427  -0.0073   0.6633
 QDJ  N30  N  N     0  -0.402   3.9187   3.7284   3.5045
 QDJ  O05  O  O2    0  -0.505  -1.7549   2.1656  -1.7403
 QDJ  O07  O  O     0  -0.493  -0.0750   2.5661  -0.2745
 QDJ  O25  O  O     0  -0.485   3.8239   0.3122  -1.5638
 QDJ  S11  S  S2    0   0.042   0.9314  -0.9761  -0.7540
 QDJ  H1   H  HCH3  0   0.230  -0.0787   4.0956  -3.9508
 QDJ  H2   H  HCH3  0   0.251   0.6527   3.3860  -2.5121
 QDJ  H3   H  HCH3  0   0.231  -0.0361   2.3455  -3.7667
 QDJ  H4   H  HCH3  0   0.232  -1.7142   5.4776  -2.4231
 QDJ  H5   H  HCH3  0   0.230  -2.6923   4.6145  -1.2426
 QDJ  H6   H  HCH3  0   0.250  -0.9448   4.7660  -1.0060
 QDJ  H7   H  HCH3  0   0.236  -2.5221   2.3314  -4.2114
 QDJ  H8   H  HCH3  0   0.236  -3.6169   3.2517  -3.1677
 QDJ  H9   H  HCH3  0   0.230  -2.5538   4.0919  -4.2952
 QDJ  H10  H  HCH1  0   0.275  -1.3122  -0.7948   1.2078
 QDJ  H11  H  HCH2  0   0.286   1.3104   0.7066   0.9370
 QDJ  H12  H  HCH1  0   0.297   2.7371  -2.1232   0.3354
 QDJ  H13  H  HCH2  0   0.271   3.0393  -1.8581  -2.6879
 QDJ  H14  H  HCH2  0   0.284   4.0592  -2.7696  -1.6092
 QDJ  H15  H  HCR6  0   0.244   1.2834  -1.7393  -3.6571
 QDJ  H16  H  HCR6  0   0.257  -0.5789  -1.9347  -5.1949
 QDJ  H17  H  HCR6  0   0.257  -1.9353  -4.0129  -5.2900
 QDJ  H18  H  HCR6  0   0.254  -1.3849  -5.9046  -3.8136
 QDJ  H19  H  HCR6  0   0.254  -0.0085  -6.9017  -2.0746
 QDJ  H20  H  HCR6  0   0.256   1.8843  -6.7506  -0.5006
 QDJ  H21  H  HCR6  0   0.251   3.2561  -4.7028  -0.4056
 QDJ  H22  H  HCH2  0   0.275   5.2799   1.5010  -0.0121
 QDJ  H23  H  HCH2  0   0.274   5.7125   0.8407   1.5516
 QDJ  H24  H  HCR6  0   0.258   5.4311   2.3523   3.3067
 QDJ  H25  H  HCR6  0   0.262   2.3225   5.0237   3.5300
 QDJ  H26  H  HCR6  0   0.270   1.3856   4.2421   1.3649
 QDJ  H27  H  HCR6  0   0.279   2.5673   2.4603   0.1196
 QDJ  H28  H  HCH2  0   0.256  -0.5187   0.4633   3.1635
 QDJ  H29  H  HCH2  0   0.278  -0.3556   1.9179   2.2155
 QDJ  H30  H  HCR6  0   0.247  -1.8690  -1.1556   3.4948
 QDJ  H31  H  HCR6  0   0.259  -3.4613  -2.6709   4.5277
 QDJ  H32  H  HCR6  0   0.258  -5.8252  -1.9885   4.8624
 QDJ  H33  H  HCR6  0   0.254  -6.5707   0.2445   4.1481
 QDJ  H34  H  HCR6  0   0.253  -6.1033   2.4146   3.1326
 QDJ  H35  H  HCR6  0   0.256  -4.5082   3.9790   2.0862
 QDJ  H36  H  HCR6  0   0.246  -2.1567   3.3175   1.7530
 QDJ  H37  H  HNH1  0   0.399  -2.2004   0.2621  -0.4963
 QDJ  H38  H  HNH1  0   0.404   3.7724  -0.5721   1.4531
 QDJ  H39  H  HCH2  0   0.273   1.0064  -0.8792   1.6515

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
 QDJ  C43  C42  aromatic  1.366  0.020  1.366
 QDJ  C43  C44  aromatic  1.409  0.020  1.409
 QDJ  C42  C41  aromatic  1.415  0.020  1.415
 QDJ  C01  C02  single    1.525  0.020  1.525
 QDJ  C44  C35  aromatic  1.372  0.020  1.372
 QDJ  C03  C02  single    1.525  0.020  1.525
 QDJ  C31  C32  aromatic  1.388  0.020  1.388
 QDJ  C31  N30  aromatic  1.327  0.020  1.327
 QDJ  C02  C04  single    1.524  0.020  1.524
 QDJ  C02  O05  single    1.450  0.020  1.450
 QDJ  C32  C33  aromatic  1.384  0.020  1.384
 QDJ  C41  C40  aromatic  1.415  0.020  1.415
 QDJ  C41  C36  aromatic  1.422  0.020  1.422
 QDJ  C35  C36  aromatic  1.426  0.020  1.426
 QDJ  C35  C34  single    1.501  0.020  1.501
 QDJ  N30  C29  aromatic  1.328  0.020  1.328
 QDJ  C40  C39  aromatic  1.367  0.020  1.367
 QDJ  C36  C37  aromatic  1.417  0.020  1.417
 QDJ  O05  C06  single    1.335  0.020  1.335
 QDJ  C34  C09  single    1.539  0.020  1.539
 QDJ  C33  C28  aromatic  1.391  0.020  1.391
 QDJ  C06  O07  double    1.213  0.020  1.213
 QDJ  C06  N08  single    1.350  0.020  1.350
 QDJ  C09  N08  single    1.446  0.020  1.446
 QDJ  C09  C10  single    1.528  0.020  1.528
 QDJ  C29  C28  aromatic  1.390  0.020  1.390
 QDJ  C39  C38  aromatic  1.409  0.020  1.409
 QDJ  C37  C38  aromatic  1.369  0.020  1.369
 QDJ  C28  C27  single    1.506  0.020  1.506
 QDJ  C10  S11  single    1.815  0.020  1.815
 QDJ  C27  N26  single    1.446  0.020  1.446
 QDJ  O25  C24  double    1.221  0.020  1.221
 QDJ  N26  C24  single    1.345  0.020  1.345
 QDJ  C24  C12  single    1.522  0.020  1.522
 QDJ  C13  C12  single    1.532  0.020  1.532
 QDJ  C13  C14  single    1.505  0.020  1.505
 QDJ  S11  C12  single    1.823  0.020  1.823
 QDJ  C23  C22  aromatic  1.408  0.020  1.408
 QDJ  C23  C14  aromatic  1.373  0.020  1.373
 QDJ  C22  C21  aromatic  1.366  0.020  1.366
 QDJ  C14  C15  aromatic  1.426  0.020  1.426
 QDJ  C21  C20  aromatic  1.414  0.020  1.414
 QDJ  C15  C20  aromatic  1.423  0.020  1.423
 QDJ  C15  C16  aromatic  1.418  0.020  1.418
 QDJ  C20  C19  aromatic  1.416  0.020  1.416
 QDJ  C16  C17  aromatic  1.368  0.020  1.368
 QDJ  C19  C18  aromatic  1.367  0.020  1.367
 QDJ  C17  C18  aromatic  1.409  0.020  1.409
 QDJ  C01  H1   single    0.970  0.020  1.090
 QDJ  C01  H2   single    0.970  0.020  1.090
 QDJ  C01  H3   single    0.970  0.020  1.090
 QDJ  C03  H4   single    0.970  0.020  1.090
 QDJ  C03  H5   single    0.970  0.020  1.090
 QDJ  C03  H6   single    0.970  0.020  1.090
 QDJ  C04  H7   single    0.970  0.020  1.090
 QDJ  C04  H8   single    0.970  0.020  1.090
 QDJ  C04  H9   single    0.970  0.020  1.090
 QDJ  C09  H10  single    0.970  0.020  1.090
 QDJ  C10  H11  single    0.970  0.020  1.090
 QDJ  C12  H12  single    0.970  0.020  1.090
 QDJ  C13  H13  single    0.970  0.020  1.090
 QDJ  C13  H14  single    0.970  0.020  1.090
 QDJ  C16  H15  single    0.930  0.020  1.080
 QDJ  C17  H16  single    0.930  0.020  1.080
 QDJ  C18  H17  single    0.930  0.020  1.080
 QDJ  C19  H18  single    0.930  0.020  1.080
 QDJ  C21  H19  single    0.930  0.020  1.080
 QDJ  C22  H20  single    0.930  0.020  1.080
 QDJ  C23  H21  single    0.930  0.020  1.080
 QDJ  C27  H22  single    0.970  0.020  1.090
 QDJ  C27  H23  single    0.970  0.020  1.090
 QDJ  C29  H24  single    0.930  0.020  1.080
 QDJ  C31  H25  single    0.930  0.020  1.080
 QDJ  C32  H26  single    0.930  0.020  1.080
 QDJ  C33  H27  single    0.930  0.020  1.080
 QDJ  C34  H28  single    0.970  0.020  1.090
 QDJ  C34  H29  single    0.970  0.020  1.090
 QDJ  C37  H30  single    0.930  0.020  1.080
 QDJ  C38  H31  single    0.930  0.020  1.080
 QDJ  C39  H32  single    0.930  0.020  1.080
 QDJ  C40  H33  single    0.930  0.020  1.080
 QDJ  C42  H34  single    0.930  0.020  1.080
 QDJ  C43  H35  single    0.930  0.020  1.080
 QDJ  C44  H36  single    0.930  0.020  1.080
 QDJ  N08  H37  single    0.860  0.020  1.020
 QDJ  N26  H38  single    0.860  0.020  1.020
 QDJ  C10  H39  single    0.970  0.020  1.090

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
 QDJ  H3   C01  H2   108.59  3.000
 QDJ  H3   C01  H1   107.51  3.000
 QDJ  H2   C01  H1   108.05  3.000
 QDJ  H3   C01  C02  110.65  3.000
 QDJ  H2   C01  C02  112.51  3.000
 QDJ  H1   C01  C02  109.36  3.000
 QDJ  O05  C02  C04  103.22  3.000
 QDJ  O05  C02  C03  111.14  3.000
 QDJ  C04  C02  C03  109.48  3.000
 QDJ  O05  C02  C01  110.77  3.000
 QDJ  C04  C02  C01  109.69  3.000
 QDJ  C03  C02  C01  112.16  3.000
 QDJ  H6   C03  H5   108.61  3.000
 QDJ  H6   C03  H4   108.01  3.000
 QDJ  H5   C03  H4   107.41  3.000
 QDJ  H6   C03  C02  112.62  3.000
 QDJ  H5   C03  C02  110.77  3.000
 QDJ  H4   C03  C02  109.26  3.000
 QDJ  H9   C04  H8   107.88  3.000
 QDJ  H9   C04  H7   107.89  3.000
 QDJ  H8   C04  H7   108.46  3.000
 QDJ  H9   C04  C02  109.58  3.000
 QDJ  H8   C04  C02  111.38  3.000
 QDJ  H7   C04  C02  111.52  3.000
 QDJ  O07  C06  O05  125.46  3.000
 QDJ  O07  C06  N08  124.46  3.000
 QDJ  O05  C06  N08  110.09  3.000
 QDJ  H10  C09  N08  104.48  3.000
 QDJ  H10  C09  C34  108.57  3.000
 QDJ  N08  C09  C34  113.42  3.000
 QDJ  H10  C09  C10  107.37  3.000
 QDJ  N08  C09  C10  113.08  3.000
 QDJ  C34  C09  C10  109.54  3.000
 QDJ  H39  C10  H11  108.22  3.000
 QDJ  H39  C10  S11  109.36  3.000
 QDJ  H11  C10  S11  110.11  3.000
 QDJ  H39  C10  C09  108.73  3.000
 QDJ  H11  C10  C09  110.87  3.000
 QDJ  S11  C10  C09  109.51  3.000
 QDJ  H12  C12  S11  108.15  3.000
 QDJ  H12  C12  C24  111.24  3.000
 QDJ  S11  C12  C24  108.64  3.000
 QDJ  H12  C12  C13  108.71  3.000
 QDJ  S11  C12  C13  110.03  3.000
 QDJ  C24  C12  C13  110.04  3.000
 QDJ  H14  C13  H13  106.01  3.000
 QDJ  H14  C13  C14  108.48  3.000
 QDJ  H13  C13  C14  111.79  3.000
 QDJ  H14  C13  C12  106.96  3.000
 QDJ  H13  C13  C12  109.70  3.000
 QDJ  C14  C13  C12  113.50  3.000
 QDJ  C23  C14  C15  119.04  3.000
 QDJ  C15  C14  C13  122.28  3.000
 QDJ  C23  C14  C13  118.68  3.000
 QDJ  C20  C15  C16  117.90  3.000
 QDJ  C16  C15  C14  123.05  3.000
 QDJ  C20  C15  C14  119.05  3.000
 QDJ  H15  C16  C17  118.59  3.000
 QDJ  H15  C16  C15  120.15  3.000
 QDJ  C17  C16  C15  121.26  3.000
 QDJ  H16  C17  C18  119.67  3.000
 QDJ  H16  C17  C16  119.76  3.000
 QDJ  C18  C17  C16  120.57  3.000
 QDJ  H17  C18  C19  120.36  3.000
 QDJ  H17  C18  C17  119.84  3.000
 QDJ  C19  C18  C17  119.80  3.000
 QDJ  H18  C19  C20  118.65  3.000
 QDJ  H18  C19  C18  120.39  3.000
 QDJ  C20  C19  C18  120.95  3.000
 QDJ  C21  C20  C19  120.78  3.000
 QDJ  C19  C20  C15  119.52  3.000
 QDJ  C21  C20  C15  119.70  3.000
 QDJ  H19  C21  C22  120.62  3.000
 QDJ  H19  C21  C20  119.07  3.000
 QDJ  C22  C21  C20  120.31  3.000
 QDJ  H20  C22  C23  119.55  3.000
 QDJ  H20  C22  C21  120.44  3.000
 QDJ  C23  C22  C21  120.01  3.000
 QDJ  H21  C23  C22  118.99  3.000
 QDJ  H21  C23  C14  119.13  3.000
 QDJ  C22  C23  C14  121.89  3.000
 QDJ  O25  C24  N26  123.52  3.000
 QDJ  N26  C24  C12  114.85  3.000
 QDJ  O25  C24  C12  121.62  3.000
 QDJ  H23  C27  H22  106.89  3.000
 QDJ  H23  C27  N26  108.79  3.000
 QDJ  H22  C27  N26  108.22  3.000
 QDJ  H23  C27  C28  109.79  3.000
 QDJ  H22  C27  C28  110.34  3.000
 QDJ  N26  C27  C28  112.62  3.000
 QDJ  C33  C28  C29  117.32  3.000
 QDJ  C29  C28  C27  120.77  3.000
 QDJ  C33  C28  C27  121.91  3.000
 QDJ  H24  C29  N30  116.24  3.000
 QDJ  H24  C29  C28  119.67  3.000
 QDJ  N30  C29  C28  124.09  3.000
 QDJ  H25  C31  N30  116.63  3.000
 QDJ  H25  C31  C32  120.28  3.000
 QDJ  N30  C31  C32  123.08  3.000
 QDJ  H26  C32  C33  120.83  3.000
 QDJ  H26  C32  C31  120.61  3.000
 QDJ  C33  C32  C31  118.56  3.000
 QDJ  H27  C33  C32  119.67  3.000
 QDJ  H27  C33  C28  121.17  3.000
 QDJ  C32  C33  C28  119.17  3.000
 QDJ  H29  C34  H28  106.04  3.000
 QDJ  H29  C34  C35  109.44  3.000
 QDJ  H28  C34  C35  111.27  3.000
 QDJ  H29  C34  C09  109.05  3.000
 QDJ  H28  C34  C09  107.94  3.000
 QDJ  C35  C34  C09  112.86  3.000
 QDJ  C44  C35  C36  118.90  3.000
 QDJ  C36  C35  C34  121.55  3.000
 QDJ  C44  C35  C34  119.53  3.000
 QDJ  C41  C36  C37  118.05  3.000
 QDJ  C37  C36  C35  122.62  3.000
 QDJ  C41  C36  C35  119.33  3.000
 QDJ  H30  C37  C38  118.77  3.000
 QDJ  H30  C37  C36  119.98  3.000
 QDJ  C38  C37  C36  121.24  3.000
 QDJ  H31  C38  C39  119.66  3.000
 QDJ  H31  C38  C37  119.87  3.000
 QDJ  C39  C38  C37  120.47  3.000
 QDJ  H32  C39  C40  120.30  3.000
 QDJ  H32  C39  C38  119.84  3.000
 QDJ  C40  C39  C38  119.86  3.000
 QDJ  H33  C40  C41  118.74  3.000
 QDJ  H33  C40  C39  120.30  3.000
 QDJ  C41  C40  C39  120.96  3.000
 QDJ  C42  C41  C40  121.01  3.000
 QDJ  C40  C41  C36  119.43  3.000
 QDJ  C42  C41  C36  119.56  3.000
 QDJ  H34  C42  C43  120.68  3.000
 QDJ  H34  C42  C41  119.09  3.000
 QDJ  C43  C42  C41  120.23  3.000
 QDJ  H35  C43  C44  119.40  3.000
 QDJ  H35  C43  C42  120.43  3.000
 QDJ  C44  C43  C42  120.17  3.000
 QDJ  H36  C44  C43  119.00  3.000
 QDJ  H36  C44  C35  119.19  3.000
 QDJ  C43  C44  C35  121.81  3.000
 QDJ  H37  N08  C09  117.50  3.000
 QDJ  H37  N08  C06  118.41  3.000
 QDJ  C09  N08  C06  123.95  3.000
 QDJ  H38  N26  C27  117.07  3.000
 QDJ  H38  N26  C24  118.87  3.000
 QDJ  C27  N26  C24  123.97  3.000
 QDJ  C31  N30  C29  117.78  3.000
 QDJ  C06  O05  C02  122.04  3.000
 QDJ  C12  S11  C10  100.13  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
 QDJ  CONST_01  C21  C22  C23  C14     0.00   0.0  0
 QDJ  CONST_02  C21  C20  C15  C14     0.00   0.0  0
 QDJ  CONST_03  C19  C20  C15  C14   180.00   0.0  0
 QDJ  CONST_04  C17  C16  C15  C14   180.00   0.0  0
 QDJ  CONST_05  C22  C23  C14  C15     0.00   0.0  0
 QDJ  CONST_06  C22  C21  C20  C15     0.00   0.0  0
 QDJ  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 QDJ  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 QDJ  CONST_09  C23  C14  C15  C16   180.00   0.0  0
 QDJ  CONST_10  C21  C20  C15  C16   180.00   0.0  0
 QDJ  CONST_11  C19  C20  C15  C16     0.00   0.0  0
 QDJ  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 QDJ  CONST_13  C20  C15  C16  C17     0.00   0.0  0
 QDJ  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 QDJ  CONST_15  C21  C20  C19  C18   180.00   0.0  0
 QDJ  CONST_16  C22  C21  C20  C19   180.00   0.0  0
 QDJ  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 QDJ  CONST_18  C23  C14  C15  C20     0.00   0.0  0
 QDJ  CONST_19  C31  C32  C33  C28     0.00   0.0  0
 QDJ  CONST_20  C31  N30  C29  C28     0.00   0.0  0
 QDJ  CONST_21  C32  C31  N30  C29     0.00   0.0  0
 QDJ  CONST_22  C32  C33  C28  C29     0.00   0.0  0
 QDJ  CONST_23  N30  C31  C32  C33     0.00   0.0  0
 QDJ  CONST_24  N30  C29  C28  C33     0.00   0.0  0
 QDJ  CONST_25  C42  C43  C44  C35     0.00   0.0  0
 QDJ  CONST_26  C42  C41  C36  C35     0.00   0.0  0
 QDJ  CONST_27  C40  C41  C36  C35   180.00   0.0  0
 QDJ  CONST_28  C38  C37  C36  C35   180.00   0.0  0
 QDJ  CONST_29  C43  C42  C41  C36     0.00   0.0  0
 QDJ  CONST_30  C39  C40  C41  C36     0.00   0.0  0
 QDJ  CONST_31  C43  C44  C35  C36     0.00   0.0  0
 QDJ  CONST_32  C39  C38  C37  C36     0.00   0.0  0
 QDJ  CONST_33  C42  C41  C36  C37   180.00   0.0  0
 QDJ  CONST_34  C40  C41  C36  C37     0.00   0.0  0
 QDJ  CONST_35  C44  C35  C36  C37   180.00   0.0  0
 QDJ  CONST_36  C40  C39  C38  C37     0.00   0.0  0
 QDJ  CONST_37  C41  C40  C39  C38     0.00   0.0  0
 QDJ  CONST_38  C41  C36  C37  C38     0.00   0.0  0
 QDJ  CONST_39  C42  C41  C40  C39   180.00   0.0  0
 QDJ  CONST_40  C43  C42  C41  C40   180.00   0.0  0
 QDJ  CONST_41  C44  C43  C42  C41     0.00   0.0  0
 QDJ  CONST_42  C44  C35  C36  C41     0.00   0.0  0
 QDJ  CONST_43  C22  C23  C14  C13   180.00   0.0  0
 QDJ  CONST_44  C20  C15  C14  C13   180.00   0.0  0
 QDJ  CONST_45  C16  C15  C14  C13     0.00   0.0  0
 QDJ  CONST_46  C32  C33  C28  C27   180.00   0.0  0
 QDJ  CONST_47  N30  C29  C28  C27   180.00   0.0  0
 QDJ  CONST_48  C43  C44  C35  C34   180.00   0.0  0
 QDJ  CONST_49  C41  C36  C35  C34   180.00   0.0  0
 QDJ  CONST_50  C37  C36  C35  C34     0.00   0.0  0
 QDJ  CONST_51  H20  C22  C23  C14   180.00   0.0  0
 QDJ  CONST_52  H15  C16  C15  C14     0.00   0.0  0
 QDJ  CONST_53  H21  C23  C14  C15   180.00   0.0  0
 QDJ  CONST_54  H19  C21  C20  C15   180.00   0.0  0
 QDJ  CONST_55  H18  C19  C20  C15   180.00   0.0  0
 QDJ  CONST_56  H16  C17  C16  C15   180.00   0.0  0
 QDJ  CONST_57  H17  C18  C17  C16   180.00   0.0  0
 QDJ  CONST_58  H26  C32  C33  C28   180.00   0.0  0
 QDJ  CONST_59  H25  C31  N30  C29   180.00   0.0  0
 QDJ  CONST_60  H27  C33  C28  C29   180.00   0.0  0
 QDJ  CONST_61  H24  C29  N30  C31   180.00   0.0  0
 QDJ  CONST_62  H35  C43  C44  C35   180.00   0.0  0
 QDJ  CONST_63  H30  C37  C36  C35     0.00   0.0  0
 QDJ  CONST_64  H34  C42  C41  C36   180.00   0.0  0
 QDJ  CONST_65  H33  C40  C41  C36   180.00   0.0  0
 QDJ  CONST_66  H36  C44  C35  C36   180.00   0.0  0
 QDJ  CONST_67  H31  C38  C37  C36   180.00   0.0  0
 QDJ  CONST_68  H32  C39  C38  C37   180.00   0.0  0
 QDJ  CONST_69  C27  N26  C24  C12   180.00   0.0  0
 QDJ  CONST_70  O25  C24  N26  C27     0.00   0.0  0
 QDJ  CONST_71  H38  N26  C24  C12     0.00   0.0  0
 QDJ  Var_01    C44  C35  C34  C09   -98.94  30.0  2
 QDJ  Var_02    C23  C14  C13  C12   -80.76  30.0  2
 QDJ  Var_03    N26  C27  C28  C29   123.13  30.0  2
 QDJ  Var_04    C28  C27  N26  C24   104.50  30.0  2
 QDJ  Var_05    O07  C06  O05  C02     1.50  30.0  3
 QDJ  Var_06    O05  C06  N08  C09  -179.24  30.0  2
 QDJ  Var_07    H4   C03  C02  C01    64.66  30.0  3
 QDJ  Var_08    H7   C04  C02  C01    57.11  30.0  3
 QDJ  Var_09    H1   C01  C02  C03   -63.85  30.0  3
 QDJ  Var_10    H11  C10  S11  C12    68.10  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
 QDJ  chir_01  C09  C34  N08  C10  negativ
 QDJ  chir_02  C12  S11  C13  C24  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
 QDJ  plan-1  C27  0.020
 QDJ  plan-1  C28  0.020
 QDJ  plan-1  C29  0.020
 QDJ  plan-1  C31  0.020
 QDJ  plan-1  C32  0.020
 QDJ  plan-1  C33  0.020
 QDJ  plan-1  N30  0.020
 QDJ  plan-1  H24  0.020
 QDJ  plan-1  H25  0.020
 QDJ  plan-1  H26  0.020
 QDJ  plan-1  H27  0.020
 QDJ  plan-2  C13  0.020
 QDJ  plan-2  C14  0.020
 QDJ  plan-2  C15  0.020
 QDJ  plan-2  C16  0.020
 QDJ  plan-2  C17  0.020
 QDJ  plan-2  C18  0.020
 QDJ  plan-2  C19  0.020
 QDJ  plan-2  C20  0.020
 QDJ  plan-2  C21  0.020
 QDJ  plan-2  C22  0.020
 QDJ  plan-2  C23  0.020
 QDJ  plan-2  H15  0.020
 QDJ  plan-2  H16  0.020
 QDJ  plan-2  H17  0.020
 QDJ  plan-2  H18  0.020
 QDJ  plan-2  H19  0.020
 QDJ  plan-2  H20  0.020
 QDJ  plan-2  H21  0.020
 QDJ  plan-3  C34  0.020
 QDJ  plan-3  C35  0.020
 QDJ  plan-3  C36  0.020
 QDJ  plan-3  C37  0.020
 QDJ  plan-3  C38  0.020
 QDJ  plan-3  C39  0.020
 QDJ  plan-3  C40  0.020
 QDJ  plan-3  C41  0.020
 QDJ  plan-3  C42  0.020
 QDJ  plan-3  C43  0.020
 QDJ  plan-3  C44  0.020
 QDJ  plan-3  H30  0.020
 QDJ  plan-3  H31  0.020
 QDJ  plan-3  H32  0.020
 QDJ  plan-3  H33  0.020
 QDJ  plan-3  H34  0.020
 QDJ  plan-3  H35  0.020
 QDJ  plan-3  H36  0.020
 QDJ  plan-4  C12  0.020
 QDJ  plan-4  C24  0.020
 QDJ  plan-4  C27  0.020
 QDJ  plan-4  N26  0.020
 QDJ  plan-4  O25  0.020
 QDJ  plan-4  H38  0.020
 QDJ  plan-5  C06  0.020
 QDJ  plan-5  N08  0.020
 QDJ  plan-5  O05  0.020
 QDJ  plan-5  O07  0.020

