# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:49:37 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-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
 QDV  QDV  'tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-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_QDV
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
 QDV  C10  C  CH2   0  -0.570  -1.3736  -1.5466   0.0199
 QDV  C20  C  C     0   0.586   2.4519  -0.2528   0.6604
 QDV  C30  C  CR16  0  -0.191   7.6407   0.7580   0.3790
 QDV  C40  C  CR16  0  -0.307  -8.4672  -0.1480   0.3151
 QDV  C02  C  CT    0   0.194  -3.0038   3.5532  -0.4760
 QDV  C03  C  CH3   0  -0.659  -3.3827   4.6232   0.5422
 QDV  C04  C  CH3   0  -0.676  -4.0040   3.5618  -1.6255
 QDV  C06  C  C     0   0.782  -2.8444   1.1255  -0.2278
 QDV  C09  C  CH1   0  -0.065  -2.7935  -1.2392   0.4928
 QDV  C12  C  CH1   0  -0.505   1.3622  -1.2242   0.2470
 QDV  C13  C  CH2   0  -0.483   1.7670  -2.6489   0.6506
 QDV  C14  C  CR6   0   0.111   3.0991  -3.0301   0.0622
 QDV  C15  C  CR16  0  -0.309   3.2227  -3.3226  -1.2950
 QDV  C16  C  CR16  0  -0.234   4.4613  -3.6151  -1.8482
 QDV  C17  C  CR16  0  -0.269   5.5982  -3.6231  -1.0497
 QDV  C18  C  CR16  0  -0.246   5.4864  -3.3362   0.3039
 QDV  C19  C  CR16  0  -0.294   4.2455  -3.0386   0.8524
 QDV  C23  C  CH2   0  -0.267   4.3563   1.0458  -0.2061
 QDV  C24  C  CH2   0  -0.547   5.5151   0.3450  -0.9192
 QDV  C25  C  CR6   0   0.034   6.8093   1.0661  -0.6921
 QDV  C26  C  CR16  0  -0.099   7.2128   2.1043  -1.5272
 QDV  C28  C  CR16  0  -0.074   9.1085   2.4946  -0.3326
 QDV  C29  C  CR16  0  -0.317   8.8099   1.4789   0.5632
 QDV  C31  C  CH2   0  -0.535  -3.8199  -1.9089  -0.4348
 QDV  C32  C  CR5   0   0.023  -5.2252  -1.7531   0.0430
 QDV  C33  C  CR15  0  -0.082  -5.8759  -2.5618   0.9330
 QDV  C35  C  CR56  0   0.352  -7.3437  -0.9677   0.4227
 QDV  C36  C  CR56  0   0.024  -6.1545  -0.7172  -0.2995
 QDV  C37  C  CR16  0  -0.374  -6.1049   0.3878  -1.1581
 QDV  C38  C  CR16  0  -0.274  -7.2161   1.2001  -1.2701
 QDV  C39  C  CR16  0  -0.285  -8.3865   0.9351  -0.5384
 QDV  N08  N  NH1   0  -0.664  -3.0358   0.1714   0.7039
 QDV  N22  N  NH1   0  -0.621   3.1331   0.2928  -0.3559
 QDV  N27  N  N     0  -0.402   8.3275   2.8049  -1.3608
 QDV  N34  N  NR15  0  -0.686  -7.1387  -2.0934   1.1636
 QDV  O05  O  O2    0  -0.504  -3.1034   2.3264   0.2909
 QDV  O07  O  O     0  -0.519  -2.4873   0.9124  -1.3702
 QDV  O21  O  O     0  -0.487   2.6763  -0.0328   1.8417
 QDV  S11  S  S2    0   0.019  -0.1696  -0.6708   1.0574
 QDV  H1   H  HCH2  0   0.274  -1.2186  -2.6239   0.0982
 QDV  H2   H  HCH2  0   0.276  -1.2252  -1.2572  -1.0197
 QDV  H4   H  HCR6  0   0.257  -9.3697  -0.3536   0.8773
 QDV  H5   H  HCH3  0   0.233  -1.4964   4.8003  -1.3553
 QDV  H6   H  HCH3  0   0.234  -0.8676   3.6988  -0.1343
 QDV  H7   H  HCH3  0   0.244  -1.2837   3.0973  -1.7457
 QDV  H8   H  HCH3  0   0.237  -4.3869   4.4593   0.9366
 QDV  H9   H  HCH3  0   0.237  -2.6822   4.6426   1.3788
 QDV  H10  H  HCH3  0   0.230  -3.3669   5.6056   0.0704
 QDV  H11  H  HCH3  0   0.244  -3.7371   2.8639  -2.4161
 QDV  H12  H  HCH3  0   0.236  -5.0064   3.3171  -1.2695
 QDV  H13  H  HCH3  0   0.235  -4.0415   4.5605  -2.0625
 QDV  H14  H  HCH1  0   0.272  -2.9121  -1.6872   1.4815
 QDV  H15  H  HCH1  0   0.294   1.1971  -1.1813  -0.8331
 QDV  H16  H  HCH2  0   0.258   1.8046  -2.7119   1.7390
 QDV  H17  H  HCH2  0   0.269   0.9906  -3.3400   0.3148
 QDV  H18  H  HCR6  0   0.249   2.3419  -3.3254  -1.9273
 QDV  H19  H  HCR6  0   0.254   4.5387  -3.8393  -2.9044
 QDV  H20  H  HCR6  0   0.254   6.5645  -3.8522  -1.4801
 QDV  H21  H  HCR6  0   0.255   6.3656  -3.3386   0.9356
 QDV  H22  H  HCR6  0   0.248   4.1648  -2.8087   1.9080
 QDV  H23  H  HCH2  0   0.255   4.5691   1.1444   0.8571
 QDV  H24  H  HCH2  0   0.251   4.2265   2.0547  -0.6062
 QDV  H25  H  HCH2  0   0.274   5.5860  -0.6836  -0.5589
 QDV  H26  H  HCH2  0   0.256   5.3007   0.2931  -1.9897
 QDV  H27  H  HCR6  0   0.256   6.5971   2.3760  -2.3806
 QDV  H28  H  HCR6  0   0.263  10.0158   3.0774  -0.2177
 QDV  H29  H  HCR6  0   0.271   9.4812   1.2587   1.3819
 QDV  H30  H  HCH2  0   0.248  -3.7138  -1.5113  -1.4463
 QDV  H31  H  HCH2  0   0.250  -3.5647  -2.9700  -0.4948
 QDV  H32  H  HCR5  0   0.280  -5.5265  -3.4565   1.4253
 QDV  H33  H  HCR6  0   0.236  -5.2105   0.6040  -1.7301
 QDV  H34  H  HCR6  0   0.243  -7.1913   2.0555  -1.9331
 QDV  H35  H  HCR6  0   0.247  -9.2412   1.5902  -0.6480
 QDV  H36  H  HNH1  0   0.399  -3.3852   0.4522   1.6045
 QDV  H37  H  HNH1  0   0.402   2.8736   0.0313  -1.2941
 QDV  H38  H  HNR5  0   0.407  -7.8091  -2.5225   1.7785
 QDV  H3   H  HCR6  0   0.263   7.3800  -0.0438   1.0603
 QDV  C01  C  CH3   0  -0.670  -1.5771   3.7874  -0.9585

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
 QDV  C39  C38  aromatic  1.405  0.020  1.405
 QDV  C39  C40  aromatic  1.381  0.020  1.381
 QDV  C38  C37  aromatic  1.381  0.020  1.381
 QDV  C40  C35  aromatic  1.395  0.020  1.395
 QDV  C37  C36  aromatic  1.400  0.020  1.400
 QDV  C28  C29  aromatic  1.387  0.020  1.387
 QDV  C28  N27  aromatic  1.328  0.020  1.328
 QDV  C29  C30  aromatic  1.386  0.020  1.386
 QDV  C35  C36  aromatic  1.414  0.020  1.414
 QDV  C35  N34  aromatic  1.363  0.020  1.363
 QDV  C36  C32  aromatic  1.433  0.020  1.433
 QDV  N27  C26  aromatic  1.327  0.020  1.327
 QDV  N34  C33  aromatic  1.367  0.020  1.367
 QDV  C32  C31  single    1.492  0.020  1.492
 QDV  C32  C33  aromatic  1.367  0.020  1.367
 QDV  C30  C25  aromatic  1.391  0.020  1.391
 QDV  C31  C09  single    1.537  0.020  1.537
 QDV  C26  C25  aromatic  1.392  0.020  1.392
 QDV  C25  C24  single    1.499  0.020  1.499
 QDV  C09  N08  single    1.447  0.020  1.447
 QDV  C09  C10  single    1.528  0.020  1.528
 QDV  S11  C10  single    1.815  0.020  1.815
 QDV  S11  C12  single    1.819  0.020  1.819
 QDV  N08  C06  single    1.347  0.020  1.347
 QDV  O07  C06  double    1.216  0.020  1.216
 QDV  N22  C23  single    1.444  0.020  1.444
 QDV  N22  C20  single    1.340  0.020  1.340
 QDV  C24  C23  single    1.530  0.020  1.530
 QDV  C06  O05  single    1.333  0.020  1.333
 QDV  C12  C20  single    1.517  0.020  1.517
 QDV  C12  C13  single    1.535  0.020  1.535
 QDV  C03  C02  single    1.525  0.020  1.525
 QDV  C20  O21  double    1.222  0.020  1.222
 QDV  O05  C02  single    1.450  0.020  1.450
 QDV  C13  C14  single    1.505  0.020  1.505
 QDV  C02  C04  single    1.524  0.020  1.524
 QDV  C02  C01  single    1.524  0.020  1.524
 QDV  C15  C14  aromatic  1.394  0.020  1.394
 QDV  C15  C16  aromatic  1.388  0.020  1.388
 QDV  C14  C19  aromatic  1.392  0.020  1.392
 QDV  C16  C17  aromatic  1.389  0.020  1.389
 QDV  C19  C18  aromatic  1.389  0.020  1.389
 QDV  C17  C18  aromatic  1.388  0.020  1.388
 QDV  C10  H1   single    0.970  0.020  1.090
 QDV  C10  H2   single    0.970  0.020  1.090
 QDV  C30  H3   single    0.930  0.020  1.080
 QDV  C40  H4   single    0.930  0.020  1.080
 QDV  C01  H5   single    0.970  0.020  1.090
 QDV  C01  H6   single    0.970  0.020  1.090
 QDV  C01  H7   single    0.970  0.020  1.090
 QDV  C03  H8   single    0.970  0.020  1.090
 QDV  C03  H9   single    0.970  0.020  1.090
 QDV  C03  H10  single    0.970  0.020  1.090
 QDV  C04  H11  single    0.970  0.020  1.090
 QDV  C04  H12  single    0.970  0.020  1.090
 QDV  C04  H13  single    0.970  0.020  1.090
 QDV  C09  H14  single    0.970  0.020  1.090
 QDV  C12  H15  single    0.970  0.020  1.090
 QDV  C13  H16  single    0.970  0.020  1.090
 QDV  C13  H17  single    0.970  0.020  1.090
 QDV  C15  H18  single    0.930  0.020  1.080
 QDV  C16  H19  single    0.930  0.020  1.080
 QDV  C17  H20  single    0.930  0.020  1.080
 QDV  C18  H21  single    0.930  0.020  1.080
 QDV  C19  H22  single    0.930  0.020  1.080
 QDV  C23  H23  single    0.970  0.020  1.090
 QDV  C23  H24  single    0.970  0.020  1.090
 QDV  C24  H25  single    0.970  0.020  1.090
 QDV  C24  H26  single    0.970  0.020  1.090
 QDV  C26  H27  single    0.930  0.020  1.080
 QDV  C28  H28  single    0.930  0.020  1.080
 QDV  C29  H29  single    0.930  0.020  1.080
 QDV  C31  H30  single    0.970  0.020  1.090
 QDV  C31  H31  single    0.970  0.020  1.090
 QDV  C33  H32  single    0.930  0.020  1.080
 QDV  C37  H33  single    0.930  0.020  1.080
 QDV  C38  H34  single    0.930  0.020  1.080
 QDV  C39  H35  single    0.930  0.020  1.080
 QDV  N08  H36  single    0.860  0.020  1.020
 QDV  N22  H37  single    0.860  0.020  1.020
 QDV  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
 QDV  H2   C10  H1   108.14  3.000
 QDV  H2   C10  S11  109.09  3.000
 QDV  H1   C10  S11  109.95  3.000
 QDV  H2   C10  C09  111.63  3.000
 QDV  H1   C10  C09  107.97  3.000
 QDV  S11  C10  C09  110.03  3.000
 QDV  O21  C20  N22  124.50  3.000
 QDV  O21  C20  C12  120.69  3.000
 QDV  N22  C20  C12  114.79  3.000
 QDV  H3   C30  C29  120.27  3.000
 QDV  H3   C30  C25  120.28  3.000
 QDV  C29  C30  C25  119.44  3.000
 QDV  H4   C40  C39  121.22  3.000
 QDV  H4   C40  C35  121.31  3.000
 QDV  C39  C40  C35  117.48  3.000
 QDV  O05  C02  C04  111.01  3.000
 QDV  C04  C02  C03  109.67  3.000
 QDV  O05  C02  C03  102.91  3.000
 QDV  C04  C02  C01  112.01  3.000
 QDV  O05  C02  C01  111.21  3.000
 QDV  C03  C02  C01  109.65  3.000
 QDV  H10  C03  H9   107.84  3.000
 QDV  H10  C03  H8   107.77  3.000
 QDV  H9   C03  H8   108.44  3.000
 QDV  H10  C03  C02  109.86  3.000
 QDV  H9   C03  C02  111.40  3.000
 QDV  H8   C03  C02  111.39  3.000
 QDV  H13  C04  H12  107.72  3.000
 QDV  H13  C04  H11  107.74  3.000
 QDV  H12  C04  H11  108.58  3.000
 QDV  H13  C04  C02  109.26  3.000
 QDV  H12  C04  C02  110.82  3.000
 QDV  H11  C04  C02  112.56  3.000
 QDV  O07  C06  O05  125.49  3.000
 QDV  O05  C06  N08  109.95  3.000
 QDV  O07  C06  N08  124.57  3.000
 QDV  H14  C09  N08  104.46  3.000
 QDV  H14  C09  C31  107.17  3.000
 QDV  N08  C09  C31  113.64  3.000
 QDV  H14  C09  C10  107.38  3.000
 QDV  N08  C09  C10  113.38  3.000
 QDV  C31  C09  C10  110.26  3.000
 QDV  H15  C12  S11  107.52  3.000
 QDV  H15  C12  C13  109.63  3.000
 QDV  S11  C12  C13  112.78  3.000
 QDV  H15  C12  C20  110.64  3.000
 QDV  C13  C12  C20  109.46  3.000
 QDV  S11  C12  C20  106.77  3.000
 QDV  H17  C13  H16  107.13  3.000
 QDV  H17  C13  C14  110.40  3.000
 QDV  H16  C13  C14  110.17  3.000
 QDV  H17  C13  C12  108.60  3.000
 QDV  H16  C13  C12  108.97  3.000
 QDV  C14  C13  C12  111.45  3.000
 QDV  C19  C14  C15  118.57  3.000
 QDV  C19  C14  C13  120.55  3.000
 QDV  C15  C14  C13  120.81  3.000
 QDV  H18  C15  C16  119.48  3.000
 QDV  H18  C15  C14  119.75  3.000
 QDV  C16  C15  C14  120.77  3.000
 QDV  H19  C16  C17  120.07  3.000
 QDV  H19  C16  C15  119.77  3.000
 QDV  C17  C16  C15  120.16  3.000
 QDV  H20  C17  C18  120.23  3.000
 QDV  H20  C17  C16  120.22  3.000
 QDV  C18  C17  C16  119.56  3.000
 QDV  H21  C18  C19  119.71  3.000
 QDV  H21  C18  C17  120.20  3.000
 QDV  C19  C18  C17  120.09  3.000
 QDV  H22  C19  C18  119.79  3.000
 QDV  H22  C19  C14  119.36  3.000
 QDV  C18  C19  C14  120.85  3.000
 QDV  H24  C23  H23  107.28  3.000
 QDV  H24  C23  N22  110.03  3.000
 QDV  H23  C23  N22  108.31  3.000
 QDV  H24  C23  C24  110.00  3.000
 QDV  H23  C23  C24  110.40  3.000
 QDV  N22  C23  C24  110.74  3.000
 QDV  H26  C24  H25  106.92  3.000
 QDV  H26  C24  C25  109.91  3.000
 QDV  H25  C24  C25  110.31  3.000
 QDV  H26  C24  C23  109.24  3.000
 QDV  H25  C24  C23  109.07  3.000
 QDV  C25  C24  C23  111.27  3.000
 QDV  C26  C25  C24  121.21  3.000
 QDV  C24  C25  C30  121.76  3.000
 QDV  C26  C25  C30  117.00  3.000
 QDV  H27  C26  N27  116.25  3.000
 QDV  H27  C26  C25  119.56  3.000
 QDV  N27  C26  C25  124.19  3.000
 QDV  H28  C28  N27  116.64  3.000
 QDV  H28  C28  C29  120.36  3.000
 QDV  N27  C28  C29  123.00  3.000
 QDV  H29  C29  C28  120.30  3.000
 QDV  H29  C29  C30  121.23  3.000
 QDV  C28  C29  C30  118.48  3.000
 QDV  H31  C31  H30  106.25  3.000
 QDV  H31  C31  C32  109.80  3.000
 QDV  H30  C31  C32  110.49  3.000
 QDV  H31  C31  C09  107.47  3.000
 QDV  H30  C31  C09  109.61  3.000
 QDV  C32  C31  C09  112.96  3.000
 QDV  C36  C32  C33  105.94  3.000
 QDV  C33  C32  C31  126.49  3.000
 QDV  C36  C32  C31  127.55  3.000
 QDV  H32  C33  N34  120.42  3.000
 QDV  H32  C33  C32  129.29  3.000
 QDV  N34  C33  C32  110.29  3.000
 QDV  N34  C35  C36  107.31  3.000
 QDV  N34  C35  C40  130.42  3.000
 QDV  C36  C35  C40  122.28  3.000
 QDV  C37  C36  C35  118.87  3.000
 QDV  C35  C36  C32  107.17  3.000
 QDV  C37  C36  C32  133.95  3.000
 QDV  H33  C37  C38  120.27  3.000
 QDV  H33  C37  C36  120.69  3.000
 QDV  C38  C37  C36  119.04  3.000
 QDV  H34  C38  C39  119.14  3.000
 QDV  H34  C38  C37  119.73  3.000
 QDV  C39  C38  C37  121.13  3.000
 QDV  H35  C39  C38  119.39  3.000
 QDV  H35  C39  C40  119.40  3.000
 QDV  C38  C39  C40  121.21  3.000
 QDV  H36  N08  C09  117.44  3.000
 QDV  H36  N08  C06  118.09  3.000
 QDV  C09  N08  C06  124.46  3.000
 QDV  H37  N22  C23  116.74  3.000
 QDV  H37  N22  C20  118.01  3.000
 QDV  C23  N22  C20  124.36  3.000
 QDV  C28  N27  C26  117.89  3.000
 QDV  H38  N34  C35  125.76  3.000
 QDV  H38  N34  C33  124.95  3.000
 QDV  C35  N34  C33  109.29  3.000
 QDV  C06  O05  C02  122.87  3.000
 QDV  C12  S11  C10   99.04  3.000
 QDV  H7   C01  H6   108.65  3.000
 QDV  H7   C01  H5   107.82  3.000
 QDV  H6   C01  H5   107.58  3.000
 QDV  H7   C01  C02  112.60  3.000
 QDV  H6   C01  C02  110.92  3.000
 QDV  H5   C01  C02  109.09  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
 QDV  CONST_01  N27  C28  C29  C30     0.00   0.0  0
 QDV  CONST_02  N27  C26  C25  C30     0.00   0.0  0
 QDV  CONST_03  C37  C38  C39  C40     0.00   0.0  0
 QDV  CONST_04  C37  C36  C35  C40     0.00   0.0  0
 QDV  CONST_05  C32  C36  C35  C40   180.00   0.0  0
 QDV  CONST_06  C33  N34  C35  C40   180.00   0.0  0
 QDV  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 QDV  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 QDV  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 QDV  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 QDV  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 QDV  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 QDV  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 QDV  CONST_14  C28  N27  C26  C25     0.00   0.0  0
 QDV  CONST_15  C29  C28  N27  C26     0.00   0.0  0
 QDV  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 QDV  CONST_17  C38  C37  C36  C32   180.00   0.0  0
 QDV  CONST_18  N34  C35  C36  C32     0.00   0.0  0
 QDV  CONST_19  C35  N34  C33  C32     0.00   0.0  0
 QDV  CONST_20  C36  C35  N34  C33     0.00   0.0  0
 QDV  CONST_21  C37  C36  C32  C33   180.00   0.0  0
 QDV  CONST_22  C35  C36  C32  C33     0.00   0.0  0
 QDV  CONST_23  C38  C39  C40  C35     0.00   0.0  0
 QDV  CONST_24  C38  C37  C36  C35     0.00   0.0  0
 QDV  CONST_25  C39  C38  C37  C36     0.00   0.0  0
 QDV  CONST_26  C39  C40  C35  C36     0.00   0.0  0
 QDV  CONST_27  N34  C33  C32  C36     0.00   0.0  0
 QDV  CONST_28  N34  C35  C36  C37   180.00   0.0  0
 QDV  CONST_29  N34  C35  C40  C39   180.00   0.0  0
 QDV  CONST_30  C16  C15  C14  C13   180.00   0.0  0
 QDV  CONST_31  C18  C19  C14  C13   180.00   0.0  0
 QDV  CONST_32  C29  C30  C25  C24   180.00   0.0  0
 QDV  CONST_33  N27  C26  C25  C24   180.00   0.0  0
 QDV  CONST_34  C37  C36  C32  C31     0.00   0.0  0
 QDV  CONST_35  C35  C36  C32  C31   180.00   0.0  0
 QDV  CONST_36  N34  C33  C32  C31   180.00   0.0  0
 QDV  CONST_37  H28  C28  C29  C30   180.00   0.0  0
 QDV  CONST_38  H27  C26  C25  C30   180.00   0.0  0
 QDV  CONST_39  H34  C38  C39  C40   180.00   0.0  0
 QDV  CONST_40  H38  N34  C35  C40     0.00   0.0  0
 QDV  CONST_41  H19  C16  C15  C14   180.00   0.0  0
 QDV  CONST_42  H21  C18  C19  C14   180.00   0.0  0
 QDV  CONST_43  H22  C19  C14  C15   180.00   0.0  0
 QDV  CONST_44  H20  C17  C16  C15   180.00   0.0  0
 QDV  CONST_45  H18  C15  C16  C17   180.00   0.0  0
 QDV  CONST_46  H29  C29  C30  C25   180.00   0.0  0
 QDV  CONST_47  H3   C30  C25  C26   180.00   0.0  0
 QDV  CONST_48  H33  C37  C36  C32     0.00   0.0  0
 QDV  CONST_49  H35  C39  C40  C35   180.00   0.0  0
 QDV  CONST_50  H32  C33  N34  C35   180.00   0.0  0
 QDV  CONST_51  H4   C40  C35  C36   180.00   0.0  0
 QDV  CONST_52  C23  N22  C20  C12   180.00   0.0  0
 QDV  CONST_53  O21  C20  N22  C23     0.00   0.0  0
 QDV  CONST_54  H37  N22  C20  C12     0.00   0.0  0
 QDV  Var_01    C23  C24  C25  C30    90.31  30.0  2
 QDV  Var_02    C36  C32  C31  C09    91.93  30.0  3
 QDV  Var_03    C15  C14  C13  C12   -73.64  30.0  2
 QDV  Var_04    N22  C23  C24  C25  -176.08  30.0  3
 QDV  Var_05    C24  C23  N22  C20   117.13  30.0  3
 QDV  Var_06    N08  C06  O05  C02  -179.15  30.0  3
 QDV  Var_07    H8   C03  C02  C01  -177.75  30.0  3
 QDV  Var_08    H11  C04  C02  C01    53.86  30.0  3
 QDV  Var_09    H5   C01  C02  C03   -55.80  30.0  3
 QDV  Var_10    H1   C10  S11  C12    61.59  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
 QDV  chir_01  C09  C31  N08  C10  positiv
 QDV  chir_02  C12  S11  C13  C20  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
 QDV  plan-1  C13  0.020
 QDV  plan-1  C14  0.020
 QDV  plan-1  C15  0.020
 QDV  plan-1  C16  0.020
 QDV  plan-1  C17  0.020
 QDV  plan-1  C18  0.020
 QDV  plan-1  C19  0.020
 QDV  plan-1  H18  0.020
 QDV  plan-1  H19  0.020
 QDV  plan-1  H20  0.020
 QDV  plan-1  H21  0.020
 QDV  plan-1  H22  0.020
 QDV  plan-2  C30  0.020
 QDV  plan-2  C24  0.020
 QDV  plan-2  C25  0.020
 QDV  plan-2  C26  0.020
 QDV  plan-2  C28  0.020
 QDV  plan-2  C29  0.020
 QDV  plan-2  N27  0.020
 QDV  plan-2  H27  0.020
 QDV  plan-2  H28  0.020
 QDV  plan-2  H29  0.020
 QDV  plan-2  H3   0.020
 QDV  plan-3  C40  0.020
 QDV  plan-3  C31  0.020
 QDV  plan-3  C32  0.020
 QDV  plan-3  C33  0.020
 QDV  plan-3  C35  0.020
 QDV  plan-3  C36  0.020
 QDV  plan-3  C37  0.020
 QDV  plan-3  C38  0.020
 QDV  plan-3  C39  0.020
 QDV  plan-3  N34  0.020
 QDV  plan-3  H4   0.020
 QDV  plan-3  H32  0.020
 QDV  plan-3  H33  0.020
 QDV  plan-3  H34  0.020
 QDV  plan-3  H35  0.020
 QDV  plan-3  H38  0.020
 QDV  plan-4  C20  0.020
 QDV  plan-4  C12  0.020
 QDV  plan-4  C23  0.020
 QDV  plan-4  N22  0.020
 QDV  plan-4  O21  0.020
 QDV  plan-4  H37  0.020
 QDV  plan-5  C06  0.020
 QDV  plan-5  N08  0.020
 QDV  plan-5  O05  0.020
 QDV  plan-5  O07  0.020

