# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 20:57:02 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl
#
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
 QN3  QN3  N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)  ligand  70  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 PERFECT
;

data_comp_QN3
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
 QN3  C2    C   CR16  0  -0.229   0.9077  -4.6545  -1.5710
 QN3  C6    C   CR16  0  -0.245   1.4374  -5.4772  -0.5894
 QN3  C5    C   CR16  0  -0.195   2.2396  -4.9468   0.4099
 QN3  C20   C   CR6   0  -0.025   2.5103  -3.5882   0.4289
 QN3  C27   C   CR6   0  -0.140   1.9628  -2.7504  -0.5407
 QN3  S9    S   S     0   1.400   2.2836  -0.9952  -0.5936
 QN3  N32   N   N     0  -0.593   1.8053  -0.4479   0.8740
 QN3  C24   C   CH1   0  -0.112   0.4076  -0.6684   1.2395
 QN3  C23   C   CH1   0  -0.041  -0.4764   0.6105   1.2221
 QN3  N28   N   N     0  -0.605  -1.5514   0.5819   0.2196
 QN3  S8    S   S     0   1.389  -2.4169   1.9486  -0.0473
 QN3  O10   O   OS    0  -0.640  -3.8325   1.7010   0.1933
 QN3  O41   O   OS    0  -0.632  -1.7769   3.0297   0.6801
 QN3  C26   C   CR6   0  -0.130  -2.2770   2.2421  -1.8004
 QN3  C19   C   CR16  0  -0.253  -3.4306   2.1641  -2.5728
 QN3  C3    C   CR16  0  -0.234  -3.3763   2.4069  -3.9356
 QN3  C4    C   CR16  0  -0.247  -2.1669   2.7325  -4.5297
 QN3  C1    C   CR16  0  -0.205  -1.0122   2.8159  -3.7667
 QN3  C17   C   CR6   0  -0.015  -1.0644   2.5719  -2.4031
 QN3  CL1   CL  CL    0  -0.072   0.3931   2.6925  -1.4985
 QN3  C7    C   CH2   0  -0.416  -2.0105  -0.6332  -0.4421
 QN3  C12   C   CR6   0   0.112  -2.5356  -1.7081   0.4809
 QN3  C13   C   CR16  0  -0.299  -2.0625  -3.0093   0.3449
 QN3  C29   C   CR16  0  -0.244  -2.5164  -4.0256   1.1749
 QN3  C31   C   CR16  0  -0.264  -3.4599  -3.7483   2.1533
 QN3  C30   C   CR16  0  -0.239  -3.9516  -2.4551   2.2850
 QN3  C14   C   CR16  0  -0.290  -3.4958  -1.4422   1.4536
 QN3  C21   C   CH2   0  -0.332  -0.9863   0.7435   2.6810
 QN3  N22   N   NH1   0  -0.585  -0.1558  -0.0993   3.5198
 QN3  C25   C   CH2   0  -0.339   0.2332  -1.2098   2.6734
 QN3  C33   C   CH2   0  -0.432   2.7223   0.2920   1.7346
 QN3  C34   C   CR6   0   0.143   2.6426   1.7940   1.6006
 QN3  C35   C   CR16  0  -0.300   3.0436   2.4276   0.4258
 QN3  C36   C   CR16  0  -0.238   2.9731   3.8073   0.3088
 QN3  C37   C   CR16  0  -0.262   2.5000   4.5770   1.3648
 QN3  C39   C   CR16  0  -0.232   2.1116   3.9576   2.5426
 QN3  C38   C   CR16  0  -0.313   2.1874   2.5750   2.6569
 QN3  O11   O   OS    0  -0.640   3.7177  -0.7856  -0.7095
 QN3  O40   O   OS    0  -0.624   1.4153  -0.4669  -1.6326
 QN3  C18   C   CR16  0  -0.270   1.1691  -3.2940  -1.5448
 QN3  CL3   CL  CL    0  -0.081   3.5339  -2.9863   1.6795
 QN3  H2    H   HCR6  0   0.283   0.2895  -5.0654  -2.3569
 QN3  H6    H   HCR6  0   0.286   1.2318  -6.5388  -0.5966
 QN3  H5    H   HCR6  0   0.296   2.6605  -5.5887   1.1714
 QN3  H24   H   HCH1  0   0.274   0.0285  -1.4240   0.5552
 QN3  H23   H   HCH1  0   0.303   0.1654   1.4573   0.9910
 QN3  H19   H   HCR6  0   0.293  -4.3740   1.9090  -2.1122
 QN3  H3    H   HCR6  0   0.278  -4.2785   2.3426  -4.5278
 QN3  H4    H   HCR6  0   0.282  -2.1146   2.9228  -5.5930
 QN3  H1    H   HCR6  0   0.292  -0.0686   3.0720  -4.2286
 QN3  H71   H   HCH2  0   0.300  -2.7907  -0.3692  -1.1594
 QN3  H72   H   HCH2  0   0.270  -1.1983  -1.0344  -1.0520
 QN3  H13   H   HCR6  0   0.259  -1.3242  -3.2335  -0.4170
 QN3  H29   H   HCR6  0   0.255  -2.1280  -5.0293   1.0589
 QN3  H31   H   HCR6  0   0.258  -3.8128  -4.5335   2.8091
 QN3  H30   H   HCR6  0   0.258  -4.6949  -2.2351   3.0404
 QN3  H14   H   HCR6  0   0.257  -3.8945  -0.4423   1.5655
 QN3  H211  H   HCH2  0   0.259  -0.9542   1.7764   3.0245
 QN3  H212  H   HCH2  0   0.240  -2.0251   0.4098   2.7386
 QN3  HN22  H   HNH1  0   0.354   0.6601   0.4083   3.8343
 QN3  H251  H   HCH2  0   0.262  -0.5766  -1.9442   2.6550
 QN3  H252  H   HCH2  0   0.260   1.1209  -1.7187   3.0488
 QN3  H331  H   HCH2  0   0.276   2.5264  -0.0026   2.7667
 QN3  H332  H   HCH2  0   0.297   3.7374  -0.0433   1.5299
 QN3  H35   H   HCR6  0   0.250   3.4287   1.8473  -0.4032
 QN3  H36   H   HCR6  0   0.259   3.2928   4.2838  -0.6090
 QN3  H37   H   HCR6  0   0.257   2.4427   5.6536   1.2704
 QN3  H39   H   HCR6  0   0.257   1.7516   4.5459   3.3767
 QN3  H38   H   HCR6  0   0.254   1.8962   2.1068   3.5897
 QN3  H18   H   HCR6  0   0.301   0.7491  -2.6560  -2.3096

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
 QN3  O41  S8    double    1.452  0.020  1.452
 QN3  C29  C13   aromatic  1.388  0.020  1.388
 QN3  C29  C31   aromatic  1.387  0.020  1.387
 QN3  CL1  C17   single    1.720  0.020  1.720
 QN3  C13  C12   aromatic  1.391  0.020  1.391
 QN3  C31  C30   aromatic  1.390  0.020  1.390
 QN3  C17  C1    aromatic  1.386  0.020  1.386
 QN3  C17  C26   aromatic  1.394  0.020  1.394
 QN3  C12  C7    single    1.511  0.020  1.511
 QN3  C12  C14   aromatic  1.392  0.020  1.392
 QN3  C30  C14   aromatic  1.387  0.020  1.387
 QN3  C1   C4    aromatic  1.387  0.020  1.387
 QN3  S8   C26   single    1.783  0.020  1.783
 QN3  S8   O10   double    1.457  0.020  1.457
 QN3  S8   N28   single    1.640  0.020  1.640
 QN3  C7   N28   single    1.458  0.020  1.458
 QN3  C26  C19   aromatic  1.390  0.020  1.390
 QN3  C4   C3    aromatic  1.386  0.020  1.386
 QN3  C19  C3    aromatic  1.385  0.020  1.385
 QN3  N28  C23   single    1.470  0.020  1.470
 QN3  CL3  C20   single    1.725  0.020  1.725
 QN3  O11  S9    double    1.454  0.020  1.454
 QN3  C23  C24   single    1.555  0.020  1.555
 QN3  C23  C21   single    1.551  0.020  1.551
 QN3  C24  C25   single    1.543  0.020  1.543
 QN3  C24  N32   single    1.461  0.020  1.461
 QN3  C21  N22   single    1.450  0.020  1.450
 QN3  N22  C25   single    1.449  0.020  1.449
 QN3  C20  C5    aromatic  1.385  0.020  1.385
 QN3  C20  C27   aromatic  1.393  0.020  1.393
 QN3  S9   N32   single    1.638  0.020  1.638
 QN3  S9   C27   single    1.785  0.020  1.785
 QN3  S9   O40   double    1.453  0.020  1.453
 QN3  N32  C33   single    1.459  0.020  1.459
 QN3  C36  C35   aromatic  1.386  0.020  1.386
 QN3  C36  C37   aromatic  1.390  0.020  1.390
 QN3  C5   C6    aromatic  1.387  0.020  1.387
 QN3  C35  C34   aromatic  1.394  0.020  1.394
 QN3  C27  C18   aromatic  1.391  0.020  1.391
 QN3  C37  C39   aromatic  1.386  0.020  1.386
 QN3  C34  C33   single    1.510  0.020  1.510
 QN3  C34  C38   aromatic  1.390  0.020  1.390
 QN3  C6   C2    aromatic  1.386  0.020  1.386
 QN3  C18  C2    aromatic  1.386  0.020  1.386
 QN3  C39  C38   aromatic  1.389  0.020  1.389
 QN3  C2   H2    single    0.930  0.020  1.080
 QN3  C6   H6    single    0.930  0.020  1.080
 QN3  C5   H5    single    0.930  0.020  1.080
 QN3  C24  H24   single    0.970  0.020  1.090
 QN3  C23  H23   single    0.970  0.020  1.090
 QN3  C19  H19   single    0.930  0.020  1.080
 QN3  C3   H3    single    0.930  0.020  1.080
 QN3  C4   H4    single    0.930  0.020  1.080
 QN3  C1   H1    single    0.930  0.020  1.080
 QN3  C7   H71   single    0.970  0.020  1.090
 QN3  C7   H72   single    0.970  0.020  1.090
 QN3  C13  H13   single    0.930  0.020  1.080
 QN3  C29  H29   single    0.930  0.020  1.080
 QN3  C31  H31   single    0.930  0.020  1.080
 QN3  C30  H30   single    0.930  0.020  1.080
 QN3  C14  H14   single    0.930  0.020  1.080
 QN3  C21  H211  single    0.970  0.020  1.090
 QN3  C21  H212  single    0.970  0.020  1.090
 QN3  N22  HN22  single    0.890  0.020  1.040
 QN3  C25  H251  single    0.970  0.020  1.090
 QN3  C25  H252  single    0.970  0.020  1.090
 QN3  C33  H331  single    0.970  0.020  1.090
 QN3  C33  H332  single    0.970  0.020  1.090
 QN3  C35  H35   single    0.930  0.020  1.080
 QN3  C36  H36   single    0.930  0.020  1.080
 QN3  C37  H37   single    0.930  0.020  1.080
 QN3  C39  H39   single    0.930  0.020  1.080
 QN3  C38  H38   single    0.930  0.020  1.080
 QN3  C18  H18   single    0.930  0.020  1.080

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
 QN3  H2    C2   C18   119.65  3.000
 QN3  H2    C2   C6    120.52  3.000
 QN3  C18   C2   C6    119.82  3.000
 QN3  H6    C6   C5    119.35  3.000
 QN3  H6    C6   C2    120.35  3.000
 QN3  C5    C6   C2    120.29  3.000
 QN3  H5    C5   C20   119.76  3.000
 QN3  H5    C5   C6    120.37  3.000
 QN3  C20   C5   C6    119.86  3.000
 QN3  CL3   C20  C27   121.87  3.000
 QN3  C27   C20  C5    120.22  3.000
 QN3  CL3   C20  C5    117.92  3.000
 QN3  C18   C27  S9    117.75  3.000
 QN3  C18   C27  C20   119.45  3.000
 QN3  S9    C27  C20   122.76  3.000
 QN3  O40   S9   O11   118.67  3.000
 QN3  O40   S9   N32   110.16  3.000
 QN3  O11   S9   N32   108.14  3.000
 QN3  O40   S9   C27   105.74  3.000
 QN3  N32   S9   C27   104.45  3.000
 QN3  O11   S9   C27   108.75  3.000
 QN3  C33   N32  C24   122.01  3.000
 QN3  C33   N32  S9    120.96  3.000
 QN3  C24   N32  S9    116.94  3.000
 QN3  H24   C24  C25   107.56  3.000
 QN3  H24   C24  C23   111.48  3.000
 QN3  C25   C24  C23   103.58  3.000
 QN3  H24   C24  N32   106.31  3.000
 QN3  C25   C24  N32   113.18  3.000
 QN3  C23   C24  N32   114.64  3.000
 QN3  H23   C23  C21   109.09  3.000
 QN3  H23   C23  N28   107.57  3.000
 QN3  C21   C23  N28   113.74  3.000
 QN3  H23   C23  C24   107.90  3.000
 QN3  C21   C23  C24   104.29  3.000
 QN3  N28   C23  C24   114.04  3.000
 QN3  C7    N28  S8    117.04  3.000
 QN3  C7    N28  C23   123.78  3.000
 QN3  S8    N28  C23   118.73  3.000
 QN3  C26   S8   O41   109.60  3.000
 QN3  C26   S8   O10   105.46  3.000
 QN3  O41   S8   O10   118.17  3.000
 QN3  O10   S8   N28   110.14  3.000
 QN3  C26   S8   N28   104.82  3.000
 QN3  O41   S8   N28   107.85  3.000
 QN3  C17   C26  C19   119.66  3.000
 QN3  C19   C26  S8    118.15  3.000
 QN3  C17   C26  S8    122.17  3.000
 QN3  H19   C19  C3    119.67  3.000
 QN3  H19   C19  C26   120.06  3.000
 QN3  C3    C19  C26   120.27  3.000
 QN3  H3    C3   C4    120.49  3.000
 QN3  H3    C3   C19   119.72  3.000
 QN3  C4    C3   C19   119.80  3.000
 QN3  H4    C4   C1    119.36  3.000
 QN3  H4    C4   C3    120.32  3.000
 QN3  C1    C4   C3    120.32  3.000
 QN3  H1    C1   C17   119.65  3.000
 QN3  H1    C1   C4    120.39  3.000
 QN3  C17   C1   C4    119.96  3.000
 QN3  CL1   C17  C1    118.24  3.000
 QN3  C1    C17  C26   119.98  3.000
 QN3  CL1   C17  C26   121.77  3.000
 QN3  H72   C7   H71   104.68  3.000
 QN3  H72   C7   C12   109.77  3.000
 QN3  H71   C7   C12   108.95  3.000
 QN3  H72   C7   N28   109.00  3.000
 QN3  H71   C7   N28   108.76  3.000
 QN3  C12   C7   N28   115.16  3.000
 QN3  C14   C12  C13   118.78  3.000
 QN3  C14   C12  C7    122.04  3.000
 QN3  C13   C12  C7    119.17  3.000
 QN3  H13   C13  C29   119.42  3.000
 QN3  H13   C13  C12   119.58  3.000
 QN3  C29   C13  C12   121.00  3.000
 QN3  H29   C29  C31   120.33  3.000
 QN3  H29   C29  C13   119.83  3.000
 QN3  C31   C29  C13   119.84  3.000
 QN3  H31   C31  C30   120.16  3.000
 QN3  H31   C31  C29   120.27  3.000
 QN3  C30   C31  C29   119.57  3.000
 QN3  H30   C30  C14   119.70  3.000
 QN3  H30   C30  C31   119.89  3.000
 QN3  C14   C30  C31   120.42  3.000
 QN3  H14   C14  C30   119.44  3.000
 QN3  H14   C14  C12   120.18  3.000
 QN3  C30   C14  C12   120.38  3.000
 QN3  H212  C21  H211  107.52  3.000
 QN3  H212  C21  N22   109.66  3.000
 QN3  H211  C21  N22   110.60  3.000
 QN3  H212  C21  C23   109.63  3.000
 QN3  H211  C21  C23   111.61  3.000
 QN3  N22   C21  C23   107.81  3.000
 QN3  HN22  N22  C25   110.47  3.000
 QN3  HN22  N22  C21   110.51  3.000
 QN3  C25   N22  C21   105.14  3.000
 QN3  H252  C25  H251  107.18  3.000
 QN3  H252  C25  N22   112.03  3.000
 QN3  H251  C25  N22   109.01  3.000
 QN3  H252  C25  C24   113.07  3.000
 QN3  H251  C25  C24   107.69  3.000
 QN3  N22   C25  C24   107.71  3.000
 QN3  H332  C33  H331  105.20  3.000
 QN3  H332  C33  C34   109.81  3.000
 QN3  H331  C33  C34   110.06  3.000
 QN3  H332  C33  N32   108.61  3.000
 QN3  H331  C33  N32   107.95  3.000
 QN3  C34   C33  N32   114.76  3.000
 QN3  C38   C34  C35   118.63  3.000
 QN3  C38   C34  C33   120.58  3.000
 QN3  C35   C34  C33   120.78  3.000
 QN3  H35   C35  C36   119.13  3.000
 QN3  H35   C35  C34   120.27  3.000
 QN3  C36   C35  C34   120.59  3.000
 QN3  H36   C36  C37   120.07  3.000
 QN3  H36   C36  C35   119.64  3.000
 QN3  C37   C36  C35   120.29  3.000
 QN3  H37   C37  C39   120.25  3.000
 QN3  H37   C37  C36   120.18  3.000
 QN3  C39   C37  C36   119.57  3.000
 QN3  H39   C39  C38   119.71  3.000
 QN3  H39   C39  C37   120.34  3.000
 QN3  C38   C39  C37   119.95  3.000
 QN3  H38   C38  C39   119.09  3.000
 QN3  H38   C38  C34   119.95  3.000
 QN3  C39   C38  C34   120.96  3.000
 QN3  H18   C18  C27   120.13  3.000
 QN3  H18   C18  C2    119.53  3.000
 QN3  C27   C18  C2    120.34  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
 QN3  CONST_01  C20  C5   C6   C2      0.00   0.0  0
 QN3  CONST_02  C20  C27  C18  C2      0.00   0.0  0
 QN3  CONST_03  C27  C20  C5   C6      0.00   0.0  0
 QN3  CONST_04  C27  C18  C2   C6      0.00   0.0  0
 QN3  CONST_05  C18  C27  C20  C5      0.00   0.0  0
 QN3  CONST_06  C18  C2   C6   C5      0.00   0.0  0
 QN3  CONST_07  C4   C1   C17  C26     0.00   0.0  0
 QN3  CONST_08  C4   C3   C19  C26     0.00   0.0  0
 QN3  CONST_09  C1   C17  C26  C19     0.00   0.0  0
 QN3  CONST_10  C1   C4   C3   C19     0.00   0.0  0
 QN3  CONST_11  C17  C1   C4   C3      0.00   0.0  0
 QN3  CONST_12  C17  C26  C19  C3      0.00   0.0  0
 QN3  CONST_13  C31  C29  C13  C12     0.00   0.0  0
 QN3  CONST_14  C31  C30  C14  C12     0.00   0.0  0
 QN3  CONST_15  C30  C31  C29  C13     0.00   0.0  0
 QN3  CONST_16  C30  C14  C12  C13     0.00   0.0  0
 QN3  CONST_17  C14  C12  C13  C29     0.00   0.0  0
 QN3  CONST_18  C14  C30  C31  C29     0.00   0.0  0
 QN3  CONST_19  C37  C36  C35  C34     0.00   0.0  0
 QN3  CONST_20  C37  C39  C38  C34     0.00   0.0  0
 QN3  CONST_21  C39  C37  C36  C35     0.00   0.0  0
 QN3  CONST_22  C39  C38  C34  C35     0.00   0.0  0
 QN3  CONST_23  C38  C34  C35  C36     0.00   0.0  0
 QN3  CONST_24  C38  C39  C37  C36     0.00   0.0  0
 QN3  CONST_25  S9   C27  C18  C2    180.00   0.0  0
 QN3  CONST_26  CL3  C20  C5   C6    180.00   0.0  0
 QN3  CONST_27  S9   C27  C20  C5    180.00   0.0  0
 QN3  CONST_28  C1   C17  C26  S8    180.00   0.0  0
 QN3  CONST_29  C3   C19  C26  S8    180.00   0.0  0
 QN3  CONST_30  CL1  C17  C26  C19   180.00   0.0  0
 QN3  CONST_31  CL1  C17  C1   C4    180.00   0.0  0
 QN3  CONST_32  C29  C13  C12  C7    180.00   0.0  0
 QN3  CONST_33  C30  C14  C12  C7    180.00   0.0  0
 QN3  CONST_34  C36  C35  C34  C33   180.00   0.0  0
 QN3  CONST_35  C39  C38  C34  C33   180.00   0.0  0
 QN3  CONST_36  CL3  C20  C27  C18   180.00   0.0  0
 QN3  CONST_37  H5   C5   C6   C2    180.00   0.0  0
 QN3  CONST_38  H18  C18  C2   C6    180.00   0.0  0
 QN3  CONST_39  H2   C2   C6   C5    180.00   0.0  0
 QN3  CONST_40  H6   C6   C5   C20   180.00   0.0  0
 QN3  CONST_41  H1   C1   C17  C26   180.00   0.0  0
 QN3  CONST_42  H3   C3   C19  C26   180.00   0.0  0
 QN3  CONST_43  H4   C4   C3   C19   180.00   0.0  0
 QN3  CONST_44  H19  C19  C3   C4    180.00   0.0  0
 QN3  CONST_45  H29  C29  C13  C12   180.00   0.0  0
 QN3  CONST_46  H30  C30  C14  C12   180.00   0.0  0
 QN3  CONST_47  H31  C31  C29  C13   180.00   0.0  0
 QN3  CONST_48  H14  C14  C12  C13   180.00   0.0  0
 QN3  CONST_49  H13  C13  C29  C31   180.00   0.0  0
 QN3  CONST_50  H36  C36  C35  C34   180.00   0.0  0
 QN3  CONST_51  H39  C39  C38  C34   180.00   0.0  0
 QN3  CONST_52  H37  C37  C36  C35   180.00   0.0  0
 QN3  CONST_53  H38  C38  C34  C35   180.00   0.0  0
 QN3  CONST_54  H35  C35  C36  C37   180.00   0.0  0
 QN3  Var_01    C21  N22  C25  C24    34.68  30.0  1
 QN3  Var_02    C25  N22  C21  C23   -31.57  30.0  1
 QN3  Var_03    O11  S9   C27  C20    58.23  30.0  2
 QN3  Var_04    C24  N32  S9   C27   -59.31  30.0  3
 QN3  Var_05    C35  C34  C33  N32   -67.37  30.0  2
 QN3  Var_06    C34  C33  N32  C24   -82.51  30.0  3
 QN3  Var_07    C26  S8   N28  C23   125.06  30.0  3
 QN3  Var_08    C12  C7   N28  C23    59.22  30.0  2
 QN3  Var_09    C17  C26  S8   N28   -66.38  30.0  2
 QN3  Var_10    C13  C12  C7   N28  -130.16  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
 QN3  chir_01  C24  C23  C25  N32  positiv
 QN3  chir_02  C23  N28  C24  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
 QN3  plan-1  C2   0.020
 QN3  plan-1  C6   0.020
 QN3  plan-1  C5   0.020
 QN3  plan-1  C20  0.020
 QN3  plan-1  C27  0.020
 QN3  plan-1  S9   0.020
 QN3  plan-1  C18  0.020
 QN3  plan-1  CL3  0.020
 QN3  plan-1  H2   0.020
 QN3  plan-1  H6   0.020
 QN3  plan-1  H5   0.020
 QN3  plan-1  H18  0.020
 QN3  plan-2  S8   0.020
 QN3  plan-2  C26  0.020
 QN3  plan-2  C19  0.020
 QN3  plan-2  C3   0.020
 QN3  plan-2  C4   0.020
 QN3  plan-2  C1   0.020
 QN3  plan-2  C17  0.020
 QN3  plan-2  CL1  0.020
 QN3  plan-2  H19  0.020
 QN3  plan-2  H3   0.020
 QN3  plan-2  H4   0.020
 QN3  plan-2  H1   0.020
 QN3  plan-3  C7   0.020
 QN3  plan-3  C12  0.020
 QN3  plan-3  C13  0.020
 QN3  plan-3  C29  0.020
 QN3  plan-3  C31  0.020
 QN3  plan-3  C30  0.020
 QN3  plan-3  C14  0.020
 QN3  plan-3  H13  0.020
 QN3  plan-3  H29  0.020
 QN3  plan-3  H31  0.020
 QN3  plan-3  H30  0.020
 QN3  plan-3  H14  0.020
 QN3  plan-4  C33  0.020
 QN3  plan-4  C34  0.020
 QN3  plan-4  C35  0.020
 QN3  plan-4  C36  0.020
 QN3  plan-4  C37  0.020
 QN3  plan-4  C39  0.020
 QN3  plan-4  C38  0.020
 QN3  plan-4  H35  0.020
 QN3  plan-4  H36  0.020
 QN3  plan-4  H37  0.020
 QN3  plan-4  H39  0.020
 QN3  plan-4  H38  0.020

