# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 20:56:50 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccc(CN([C@H]2CNC[C@@H]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1
#
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
 QN2  QN2  N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]  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 OK
;

data_comp_QN2
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
 QN2  C1    C  CR16  0  -0.251  -0.5522   5.4095  -1.1905
 QN2  C17   C  CR16  0  -0.208   0.5059   4.5787  -0.8638
 QN2  C26   C  CR6   0  -0.200   1.0323   3.7457  -1.8441
 QN2  C19   C  CR16  0  -0.245   0.5302   3.7335  -3.1371
 QN2  C3    C  CR16  0  -0.242  -0.5318   4.5728  -3.4505
 QN2  C4    C  CR16  0  -0.233  -1.0717   5.4049  -2.4807
 QN2  S8    S  S     0   1.373   2.3653   2.6656  -1.3982
 QN2  N28   N  N     0  -0.593   1.6803   1.7319  -0.2225
 QN2  C7    C  CH2   0  -0.430   2.3287   1.5753   1.0733
 QN2  C12   C  CR6   0   0.131   3.1167   0.3003   1.2210
 QN2  C14   C  CR16  0  -0.276   4.2847   0.0997   0.4897
 QN2  C30   C  CR16  0  -0.207   4.9950  -1.0854   0.5897
 QN2  C31   C  CR6   0  -0.230   4.5284  -2.0859   1.4339
 QN2  I2    I  I     0   0.061   5.5881  -3.8962   1.5777
 QN2  C29   C  CR16  0  -0.208   3.3795  -1.9043   2.1861
 QN2  C13   C  CR16  0  -0.306   2.6836  -0.7060   2.0738
 QN2  C23   C  CH1   0  -0.089   0.6475   0.8171  -0.6885
 QN2  C24   C  CH1   0  -0.088  -0.4813   0.5734   0.3285
 QN2  N32   N  N     0  -0.604  -1.5108   1.5967   0.4351
 QN2  S9    S  S     0   1.398  -1.6057   2.4540   1.8484
 QN2  O11   O  OS    0  -0.645  -2.8940   3.1331   1.8379
 QN2  C27   C  CR6   0  -0.234  -1.6267   1.1620   3.0640
 QN2  C18   C  CR16  0  -0.248  -0.6270   1.1115   4.0252
 QN2  C2    C  CR16  0  -0.236  -0.6619   0.1016   4.9775
 QN2  C6    C  CR16  0  -0.233  -1.6878  -0.8321   4.9667
 QN2  C5    C  CR16  0  -0.243  -2.6894  -0.7621   4.0050
 QN2  C20   C  CR16  0  -0.209  -2.6651   0.2381   3.0474
 QN2  O40   O  OS    0  -0.630  -0.4173   3.2618   2.0893
 QN2  C33   C  CH2   0  -0.412  -2.1542   2.1484  -0.7545
 QN2  C34   C  CR6   0   0.151  -3.2447   1.2682  -1.3060
 QN2  C38   C  CR16  0  -0.281  -4.3408   0.9100  -0.5273
 QN2  C39   C  CR16  0  -0.207  -5.3432   0.0998  -1.0372
 QN2  C37   C  CR6   0  -0.233  -5.2499  -0.3508  -2.3477
 QN2  I1    I  I     0   0.056  -6.7648  -1.5842  -3.1280
 QN2  C36   C  CR16  0  -0.208  -4.1760   0.0036  -3.1480
 QN2  C35   C  CR16  0  -0.295  -3.1799   0.8135  -2.6167
 QN2  C25   C  CH2   0  -0.315  -0.9695  -0.8307  -0.0548
 QN2  N22   N  NH1   0  -0.568   0.2452  -1.5633  -0.3606
 QN2  C21   C  CH2   0  -0.305   1.0817  -0.6200  -1.0976
 QN2  O41   O  OS    0  -0.641   2.6867   1.8565  -2.5653
 QN2  O10   O  OS    0  -0.647   3.4268   3.4443  -0.7772
 QN2  H1    H  HCR6  0   0.277  -0.9765   6.0586  -0.4365
 QN2  H17   H  HCR6  0   0.288   0.8943   4.5691   0.1448
 QN2  H19   H  HCR6  0   0.289   0.9464   3.0783  -3.8897
 QN2  H3    H  HCR6  0   0.276  -0.9367   4.5691  -4.4533
 QN2  H4    H  HCR6  0   0.275  -1.9042   6.0507  -2.7265
 QN2  H71   H  HCH2  0   0.309   2.9793   2.4330   1.2328
 QN2  H72   H  HCH2  0   0.266   1.5701   1.6423   1.8517
 QN2  H14   H  HCR6  0   0.260   4.6562   0.8751  -0.1691
 QN2  H30   H  HCR6  0   0.284   5.8985  -1.2168   0.0101
 QN2  H29   H  HCR6  0   0.285   3.0157  -2.6725   2.8546
 QN2  H13   H  HCR6  0   0.259   1.7957  -0.5673   2.6816
 QN2  H23   H  HCH1  0   0.269   0.2023   1.2787  -1.5722
 QN2  H24   H  HCH1  0   0.262  -0.0327   0.4595   1.3179
 QN2  H18   H  HCR6  0   0.293   0.1715   1.8403   4.0419
 QN2  H2    H  HCR6  0   0.279   0.1164   0.0485   5.7262
 QN2  H6    H  HCR6  0   0.278  -1.7090  -1.6188   5.7087
 QN2  H5    H  HCR6  0   0.279  -3.4899  -1.4889   3.9975
 QN2  H20   H  HCR6  0   0.286  -3.4393   0.2789   2.2930
 QN2  H331  H  HCH2  0   0.301  -2.5636   3.1298  -0.5182
 QN2  H332  H  HCH2  0   0.263  -1.4081   2.3311  -1.5293
 QN2  H38   H  HCR6  0   0.260  -4.4329   1.2732   0.4884
 QN2  H39   H  HCR6  0   0.282  -6.1837  -0.1673  -0.4113
 QN2  H36   H  HCR6  0   0.282  -4.0961  -0.3407  -4.1699
 QN2  H35   H  HCR6  0   0.261  -2.3370   1.0818  -3.2432
 QN2  H251  H  HCH2  0   0.262  -1.5344  -1.3024   0.7485
 QN2  H252  H  HCH2  0   0.247  -1.6128  -0.7956  -0.9375
 QN2  HN22  H  HNH1  0   0.351   0.7064  -1.8180   0.5052
 QN2  H211  H  HCH2  0   0.252   0.9164  -0.7450  -2.1696
 QN2  H212  H  HCH2  0   0.260   2.1361  -0.8073  -0.9133

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
 QN2  O40  S9    double    1.457  0.020  1.457
 QN2  C36  C35   aromatic  1.389  0.020  1.389
 QN2  C36  C37   aromatic  1.385  0.020  1.385
 QN2  I1   C37   single    2.104  0.020  2.104
 QN2  C35  C34   aromatic  1.389  0.020  1.389
 QN2  C37  C39   aromatic  1.389  0.020  1.389
 QN2  C5   C20   aromatic  1.385  0.020  1.385
 QN2  C5   C6    aromatic  1.390  0.020  1.390
 QN2  C20  C27   aromatic  1.390  0.020  1.390
 QN2  C34  C33   single    1.506  0.020  1.506
 QN2  C34  C38   aromatic  1.391  0.020  1.391
 QN2  C6   C2    aromatic  1.387  0.020  1.387
 QN2  C27  S9    single    1.774  0.020  1.774
 QN2  C27  C18   aromatic  1.388  0.020  1.388
 QN2  S9   O11   double    1.456  0.020  1.456
 QN2  S9   N32   single    1.656  0.020  1.656
 QN2  C39  C38   aromatic  1.386  0.020  1.386
 QN2  C33  N32   single    1.461  0.020  1.461
 QN2  C2   C18   aromatic  1.388  0.020  1.388
 QN2  N32  C24   single    1.456  0.020  1.456
 QN2  O10  S8    double    1.456  0.020  1.456
 QN2  C24  C23   single    1.539  0.020  1.539
 QN2  C24  C25   single    1.535  0.020  1.535
 QN2  C23  C21   single    1.556  0.020  1.556
 QN2  C23  N28   single    1.456  0.020  1.456
 QN2  C25  N22   single    1.451  0.020  1.451
 QN2  S8   N28   single    1.650  0.020  1.650
 QN2  S8   O41   double    1.456  0.020  1.456
 QN2  S8   C26   single    1.773  0.020  1.773
 QN2  N22  C21   single    1.460  0.020  1.460
 QN2  C19  C26   aromatic  1.387  0.020  1.387
 QN2  C19  C3    aromatic  1.389  0.020  1.389
 QN2  N28  C7    single    1.457  0.020  1.457
 QN2  C13  C29   aromatic  1.390  0.020  1.390
 QN2  C13  C12   aromatic  1.388  0.020  1.388
 QN2  C29  C31   aromatic  1.385  0.020  1.385
 QN2  C26  C17   aromatic  1.390  0.020  1.390
 QN2  C3   C4    aromatic  1.387  0.020  1.387
 QN2  C7   C12   single    1.506  0.020  1.506
 QN2  C12  C14   aromatic  1.393  0.020  1.393
 QN2  C31  I2    single    2.103  0.020  2.103
 QN2  C31  C30   aromatic  1.390  0.020  1.390
 QN2  C17  C1    aromatic  1.384  0.020  1.384
 QN2  C4   C1    aromatic  1.391  0.020  1.391
 QN2  C14  C30   aromatic  1.385  0.020  1.385
 QN2  C1   H1    single    0.930  0.020  1.080
 QN2  C17  H17   single    0.930  0.020  1.080
 QN2  C19  H19   single    0.930  0.020  1.080
 QN2  C3   H3    single    0.930  0.020  1.080
 QN2  C4   H4    single    0.930  0.020  1.080
 QN2  C7   H71   single    0.970  0.020  1.090
 QN2  C7   H72   single    0.970  0.020  1.090
 QN2  C14  H14   single    0.930  0.020  1.080
 QN2  C30  H30   single    0.930  0.020  1.080
 QN2  C29  H29   single    0.930  0.020  1.080
 QN2  C13  H13   single    0.930  0.020  1.080
 QN2  C23  H23   single    0.970  0.020  1.090
 QN2  C24  H24   single    0.970  0.020  1.090
 QN2  C18  H18   single    0.930  0.020  1.080
 QN2  C2   H2    single    0.930  0.020  1.080
 QN2  C6   H6    single    0.930  0.020  1.080
 QN2  C5   H5    single    0.930  0.020  1.080
 QN2  C20  H20   single    0.930  0.020  1.080
 QN2  C33  H331  single    0.970  0.020  1.090
 QN2  C33  H332  single    0.970  0.020  1.090
 QN2  C38  H38   single    0.930  0.020  1.080
 QN2  C39  H39   single    0.930  0.020  1.080
 QN2  C36  H36   single    0.930  0.020  1.080
 QN2  C35  H35   single    0.930  0.020  1.080
 QN2  C25  H251  single    0.970  0.020  1.090
 QN2  C25  H252  single    0.970  0.020  1.090
 QN2  N22  HN22  single    0.890  0.020  1.040
 QN2  C21  H211  single    0.970  0.020  1.090
 QN2  C21  H212  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
 QN2  H1    C1   C4    120.14  3.000
 QN2  H1    C1   C17   119.71  3.000
 QN2  C4    C1   C17   120.16  3.000
 QN2  H17   C17  C26   121.11  3.000
 QN2  H17   C17  C1    120.01  3.000
 QN2  C26   C17  C1    118.87  3.000
 QN2  S8    C26  C19   120.09  3.000
 QN2  C19   C26  C17   121.70  3.000
 QN2  S8    C26  C17   118.20  3.000
 QN2  H19   C19  C3    120.21  3.000
 QN2  H19   C19  C26   120.99  3.000
 QN2  C3    C19  C26   118.79  3.000
 QN2  H3    C3   C4    120.31  3.000
 QN2  H3    C3   C19   119.56  3.000
 QN2  C4    C3   C19   120.14  3.000
 QN2  H4    C4   C3    119.91  3.000
 QN2  H4    C4   C1    119.75  3.000
 QN2  C3    C4   C1    120.34  3.000
 QN2  O10   S8   O41   118.58  3.000
 QN2  O41   S8   N28   110.38  3.000
 QN2  O10   S8   N28   107.55  3.000
 QN2  O41   S8   C26   107.63  3.000
 QN2  N28   S8   C26   102.23  3.000
 QN2  O10   S8   C26   109.25  3.000
 QN2  C23   N28  C7    122.18  3.000
 QN2  C7    N28  S8    120.63  3.000
 QN2  C23   N28  S8    114.96  3.000
 QN2  H72   C7   H71   105.26  3.000
 QN2  H72   C7   C12   110.27  3.000
 QN2  H71   C7   C12   109.88  3.000
 QN2  H72   C7   N28   108.60  3.000
 QN2  H71   C7   N28   108.16  3.000
 QN2  C12   C7   N28   114.26  3.000
 QN2  C13   C12  C14   118.67  3.000
 QN2  C14   C12  C7    120.62  3.000
 QN2  C13   C12  C7    120.71  3.000
 QN2  H14   C14  C30   118.71  3.000
 QN2  H14   C14  C12   120.26  3.000
 QN2  C30   C14  C12   121.03  3.000
 QN2  H30   C30  C31   121.24  3.000
 QN2  H30   C30  C14   119.58  3.000
 QN2  C31   C30  C14   119.18  3.000
 QN2  C29   C31  I2    119.58  3.000
 QN2  I2    C31  C30   119.48  3.000
 QN2  C29   C31  C30   120.93  3.000
 QN2  H29   C29  C13   119.59  3.000
 QN2  H29   C29  C31   121.45  3.000
 QN2  C13   C29  C31   118.96  3.000
 QN2  H13   C13  C29   118.33  3.000
 QN2  H13   C13  C12   120.45  3.000
 QN2  C29   C13  C12   121.21  3.000
 QN2  H23   C23  C21   106.94  3.000
 QN2  H23   C23  C24   107.63  3.000
 QN2  C21   C23  C24   103.43  3.000
 QN2  H23   C23  N28   106.41  3.000
 QN2  C21   C23  N28   117.80  3.000
 QN2  C24   C23  N28   114.10  3.000
 QN2  H24   C24  C25   105.15  3.000
 QN2  H24   C24  N32   107.30  3.000
 QN2  C25   C24  N32   115.87  3.000
 QN2  H24   C24  C23   108.30  3.000
 QN2  C25   C24  C23   102.30  3.000
 QN2  N32   C24  C23   117.13  3.000
 QN2  C33   N32  S9    118.32  3.000
 QN2  C33   N32  C24   121.16  3.000
 QN2  S9    N32  C24   117.84  3.000
 QN2  O40   S9   C27   107.47  3.000
 QN2  C27   S9   O11   109.51  3.000
 QN2  O40   S9   O11   117.65  3.000
 QN2  O11   S9   N32   106.62  3.000
 QN2  C27   S9   N32   102.04  3.000
 QN2  O40   S9   N32   112.43  3.000
 QN2  C20   C27  C18   121.48  3.000
 QN2  C18   C27  S9    119.51  3.000
 QN2  C20   C27  S9    119.00  3.000
 QN2  H18   C18  C2    119.88  3.000
 QN2  H18   C18  C27   121.21  3.000
 QN2  C2    C18  C27   118.91  3.000
 QN2  H2    C2   C6    120.31  3.000
 QN2  H2    C2   C18   119.51  3.000
 QN2  C6    C2   C18   120.18  3.000
 QN2  H6    C6   C5    119.80  3.000
 QN2  H6    C6   C2    119.91  3.000
 QN2  C5    C6   C2    120.28  3.000
 QN2  H5    C5   C20   119.58  3.000
 QN2  H5    C5   C6    120.29  3.000
 QN2  C20   C5   C6    120.14  3.000
 QN2  H20   C20  C5    119.80  3.000
 QN2  H20   C20  C27   121.19  3.000
 QN2  C5    C20  C27   119.00  3.000
 QN2  H332  C33  H331  105.08  3.000
 QN2  H332  C33  C34   109.45  3.000
 QN2  H331  C33  C34   109.50  3.000
 QN2  H332  C33  N32   109.91  3.000
 QN2  H331  C33  N32   109.22  3.000
 QN2  C34   C33  N32   113.36  3.000
 QN2  C35   C34  C38   118.72  3.000
 QN2  C38   C34  C33   121.06  3.000
 QN2  C35   C34  C33   120.21  3.000
 QN2  H38   C38  C39   118.66  3.000
 QN2  H38   C38  C34   120.38  3.000
 QN2  C39   C38  C34   120.95  3.000
 QN2  H39   C39  C37   121.20  3.000
 QN2  H39   C39  C38   119.58  3.000
 QN2  C37   C39  C38   119.22  3.000
 QN2  C36   C37  I1    119.60  3.000
 QN2  I1    C37  C39   119.46  3.000
 QN2  C36   C37  C39   120.94  3.000
 QN2  H36   C36  C35   119.61  3.000
 QN2  H36   C36  C37   121.45  3.000
 QN2  C35   C36  C37   118.94  3.000
 QN2  H35   C35  C36   118.74  3.000
 QN2  H35   C35  C34   120.04  3.000
 QN2  C36   C35  C34   121.22  3.000
 QN2  H252  C25  H251  107.71  3.000
 QN2  H252  C25  N22   109.81  3.000
 QN2  H251  C25  N22   111.77  3.000
 QN2  H252  C25  C24   111.07  3.000
 QN2  H251  C25  C24   112.13  3.000
 QN2  N22   C25  C24   104.37  3.000
 QN2  HN22  N22  C21   109.44  3.000
 QN2  HN22  N22  C25   109.14  3.000
 QN2  C21   N22  C25   105.05  3.000
 QN2  H212  C21  H211  107.08  3.000
 QN2  H212  C21  N22   111.03  3.000
 QN2  H211  C21  N22   109.56  3.000
 QN2  H212  C21  C23   112.66  3.000
 QN2  H211  C21  C23   108.76  3.000
 QN2  N22   C21  C23   107.70  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
 QN2  CONST_01  C19  C26  C17  C1      0.00   0.0  0
 QN2  CONST_02  C19  C3   C4   C1      0.00   0.0  0
 QN2  CONST_03  C3   C19  C26  C17     0.00   0.0  0
 QN2  CONST_04  C3   C4   C1   C17     0.00   0.0  0
 QN2  CONST_05  C4   C3   C19  C26     0.00   0.0  0
 QN2  CONST_06  C4   C1   C17  C26     0.00   0.0  0
 QN2  CONST_07  C31  C29  C13  C12     0.00   0.0  0
 QN2  CONST_08  C31  C30  C14  C12     0.00   0.0  0
 QN2  CONST_09  C29  C13  C12  C14     0.00   0.0  0
 QN2  CONST_10  C29  C31  C30  C14     0.00   0.0  0
 QN2  CONST_11  C13  C29  C31  C30     0.00   0.0  0
 QN2  CONST_12  C13  C12  C14  C30     0.00   0.0  0
 QN2  CONST_13  C6   C5   C20  C27     0.00   0.0  0
 QN2  CONST_14  C6   C2   C18  C27     0.00   0.0  0
 QN2  CONST_15  C5   C20  C27  C18     0.00   0.0  0
 QN2  CONST_16  C5   C6   C2   C18     0.00   0.0  0
 QN2  CONST_17  C20  C5   C6   C2      0.00   0.0  0
 QN2  CONST_18  C20  C27  C18  C2      0.00   0.0  0
 QN2  CONST_19  C37  C36  C35  C34     0.00   0.0  0
 QN2  CONST_20  C37  C39  C38  C34     0.00   0.0  0
 QN2  CONST_21  C36  C35  C34  C38     0.00   0.0  0
 QN2  CONST_22  C36  C37  C39  C38     0.00   0.0  0
 QN2  CONST_23  C35  C36  C37  C39     0.00   0.0  0
 QN2  CONST_24  C35  C34  C38  C39     0.00   0.0  0
 QN2  CONST_25  S8   C26  C17  C1    180.00   0.0  0
 QN2  CONST_26  S8   C26  C19  C3    180.00   0.0  0
 QN2  CONST_27  C29  C13  C12  C7    180.00   0.0  0
 QN2  CONST_28  C30  C14  C12  C7    180.00   0.0  0
 QN2  CONST_29  I2   C31  C30  C14   180.00   0.0  0
 QN2  CONST_30  C13  C29  C31  I2    180.00   0.0  0
 QN2  CONST_31  C5   C20  C27  S9    180.00   0.0  0
 QN2  CONST_32  C2   C18  C27  S9    180.00   0.0  0
 QN2  CONST_33  C36  C35  C34  C33   180.00   0.0  0
 QN2  CONST_34  C39  C38  C34  C33   180.00   0.0  0
 QN2  CONST_35  I1   C37  C39  C38   180.00   0.0  0
 QN2  CONST_36  C35  C36  C37  I1    180.00   0.0  0
 QN2  CONST_37  H3   C3   C4   C1    180.00   0.0  0
 QN2  CONST_38  H19  C19  C26  C17   180.00   0.0  0
 QN2  CONST_39  H4   C4   C1   C17   180.00   0.0  0
 QN2  CONST_40  H1   C1   C17  C26   180.00   0.0  0
 QN2  CONST_41  H17  C17  C26  C19   180.00   0.0  0
 QN2  CONST_42  H29  C29  C13  C12   180.00   0.0  0
 QN2  CONST_43  H30  C30  C14  C12   180.00   0.0  0
 QN2  CONST_44  H13  C13  C12  C14   180.00   0.0  0
 QN2  CONST_45  H14  C14  C30  C31   180.00   0.0  0
 QN2  CONST_46  H5   C5   C20  C27   180.00   0.0  0
 QN2  CONST_47  H2   C2   C18  C27   180.00   0.0  0
 QN2  CONST_48  H20  C20  C27  C18   180.00   0.0  0
 QN2  CONST_49  H6   C6   C2   C18   180.00   0.0  0
 QN2  CONST_50  H18  C18  C2   C6    180.00   0.0  0
 QN2  CONST_51  H36  C36  C35  C34   180.00   0.0  0
 QN2  CONST_52  H39  C39  C38  C34   180.00   0.0  0
 QN2  CONST_53  H35  C35  C34  C38   180.00   0.0  0
 QN2  CONST_54  H38  C38  C39  C37   180.00   0.0  0
 QN2  Var_01    C25  N22  C21  C23    24.94  30.0  1
 QN2  Var_02    C21  N22  C25  C24   -40.50  30.0  1
 QN2  Var_03    O10  S8   C26  C17   -52.96  30.0  2
 QN2  Var_04    C23  N28  S8   C26    68.80  30.0  3
 QN2  Var_05    C13  C12  C7   N28  -110.57  30.0  2
 QN2  Var_06    C27  S9   N32  C24   -50.44  30.0  1
 QN2  Var_07    C34  C33  N32  C24    80.43  30.0  2
 QN2  Var_08    C20  C27  S9   N32   -61.16  30.0  2
 QN2  Var_09    C35  C34  C33  N32  -122.39  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
 QN2  chir_01  C23  C24  C21  N28  positiv
 QN2  chir_02  C24  N32  C23  C25  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
 QN2  plan-1  C1   0.020
 QN2  plan-1  C17  0.020
 QN2  plan-1  C26  0.020
 QN2  plan-1  C19  0.020
 QN2  plan-1  C3   0.020
 QN2  plan-1  C4   0.020
 QN2  plan-1  S8   0.020
 QN2  plan-1  H1   0.020
 QN2  plan-1  H17  0.020
 QN2  plan-1  H19  0.020
 QN2  plan-1  H3   0.020
 QN2  plan-1  H4   0.020
 QN2  plan-2  C7   0.020
 QN2  plan-2  C12  0.020
 QN2  plan-2  C14  0.020
 QN2  plan-2  C30  0.020
 QN2  plan-2  C31  0.020
 QN2  plan-2  I2   0.020
 QN2  plan-2  C29  0.020
 QN2  plan-2  C13  0.020
 QN2  plan-2  H14  0.020
 QN2  plan-2  H30  0.020
 QN2  plan-2  H29  0.020
 QN2  plan-2  H13  0.020
 QN2  plan-3  S9   0.020
 QN2  plan-3  C27  0.020
 QN2  plan-3  C18  0.020
 QN2  plan-3  C2   0.020
 QN2  plan-3  C6   0.020
 QN2  plan-3  C5   0.020
 QN2  plan-3  C20  0.020
 QN2  plan-3  H18  0.020
 QN2  plan-3  H2   0.020
 QN2  plan-3  H6   0.020
 QN2  plan-3  H5   0.020
 QN2  plan-3  H20  0.020
 QN2  plan-4  C33  0.020
 QN2  plan-4  C34  0.020
 QN2  plan-4  C38  0.020
 QN2  plan-4  C39  0.020
 QN2  plan-4  C37  0.020
 QN2  plan-4  I1   0.020
 QN2  plan-4  C36  0.020
 QN2  plan-4  C35  0.020
 QN2  plan-4  H38  0.020
 QN2  plan-4  H39  0.020
 QN2  plan-4  H36  0.020
 QN2  plan-4  H35  0.020

