# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 14:51:52 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis{[4-(trifluoromethyl)benzyl]sulfamoyl}]dibenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O
#
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
 QN1  QN1  4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis{[4-(trifluoromethyl)benzyl]sulfamoyl}]dibenzamide  ligand  84  53  .  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_QN1
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
 QN1  N1    N  NH2   0  -0.809   2.6327   4.4316   2.6745
 QN1  C8    C  C     0   0.508   2.5932   4.5741   1.3435
 QN1  C6    C  CR6   0  -0.036   1.3128   4.1621   0.6781
 QN1  C2    C  CR16  0  -0.244   1.3671   3.7668  -0.6547
 QN1  C18   C  CR16  0  -0.248   0.2216   3.3577  -1.3149
 QN1  C27   C  CR6   0  -0.206  -0.9926   3.3598  -0.6379
 QN1  C20   C  CR16  0  -0.229  -1.0755   3.8136   0.6719
 QN1  C5    C  CR16  0  -0.267   0.0825   4.2008   1.3289
 QN1  S9    S  S     0   1.373  -2.4481   2.7253  -1.4410
 QN1  O40   O  OS    0  -0.634  -3.5551   3.5748  -1.0381
 QN1  O11   O  OS    0  -0.635  -2.1278   2.5646  -2.8493
 QN1  N32   N  N     0  -0.589  -2.7385   1.2231  -0.8291
 QN1  C33   C  CH2   0  -0.413  -3.1623   1.1221   0.5694
 QN1  C34   C  CR6   0   0.116  -4.3163   0.1669   0.7123
 QN1  C38   C  CR16  0  -0.256  -5.5026   0.3967   0.0191
 QN1  C39   C  CR16  0  -0.255  -6.5726  -0.4663   0.1573
 QN1  C37   C  CR6   0  -0.201  -6.4669  -1.5763   0.9942
 QN1  C10   C  CT    0   1.050  -7.6389  -2.4982   1.1119
 QN1  F6    F  F     0  -0.302  -7.4681  -3.4367   2.0469
 QN1  F5    F  F     0  -0.313  -8.7620  -1.8347   1.4217
 QN1  F4    F  F     0  -0.314  -7.8844  -3.1365  -0.0425
 QN1  C36   C  CR16  0  -0.269  -5.2870  -1.8180   1.6798
 QN1  C35   C  CR16  0  -0.282  -4.2151  -0.9462   1.5331
 QN1  C24   C  CH1   0  -0.082  -2.1737  -0.0035  -1.4037
 QN1  C25   C  CH2   0  -0.317  -2.5282  -0.3339  -2.8726
 QN1  N22   N  NH1   0  -0.573  -1.2784  -0.4014  -3.6211
 QN1  C21   C  CH2   0  -0.345  -0.3063  -0.8947  -2.6609
 QN1  C23   C  CH1   0  -0.095  -0.6354  -0.1242  -1.3661
 QN1  N28   N  N     0  -0.614  -0.0786  -0.5483  -0.0829
 QN1  C7    C  CH2   0  -0.403   0.5890   0.4281   0.7679
 QN1  C12   C  CR6   0   0.127   2.0854   0.5238   0.5988
 QN1  C14   C  CR16  0  -0.283   2.8457   1.0177   1.6534
 QN1  C30   C  CR16  0  -0.248   4.2244   1.0888   1.5645
 QN1  C31   C  CR6   0  -0.207   4.8652   0.6553   0.4093
 QN1  C11   C  CT    0   1.049   6.3573   0.6277   0.3541
 QN1  F3    F  F     0  -0.306   6.8255   0.6433  -0.8988
 QN1  F2    F  F     0  -0.311   6.9089   1.6687   0.9918
 QN1  F1    F  F     0  -0.313   6.8512  -0.4786   0.9352
 QN1  C29   C  CR16  0  -0.251   4.1142   0.1805  -0.6568
 QN1  C13   C  CR16  0  -0.261   2.7335   0.1303  -0.5631
 QN1  S8    S  S     0   1.391  -0.1878  -2.0883   0.4985
 QN1  C26   C  CR6   0  -0.179   1.4767  -2.6845   0.3762
 QN1  C17   C  CR16  0  -0.233   1.9363  -3.1543  -0.8472
 QN1  C1    C  CR16  0  -0.247   3.2849  -3.4135  -1.0037
 QN1  C4    C  CR6   0  -0.021   4.1669  -3.2305   0.0584
 QN1  C9    C  C     0   0.493   5.6292  -3.4490  -0.1860
 QN1  O1    O  O     0  -0.470   6.1111  -3.2435  -1.2894
 QN1  N2    N  NH2   0  -0.806   6.3402  -3.8739   0.8657
 QN1  C3    C  CR16  0  -0.249   3.6824  -2.7953   1.2864
 QN1  C19   C  CR16  0  -0.224   2.3350  -2.5176   1.4516
 QN1  O41   O  OS    0  -0.636  -0.5290  -2.0305   1.9108
 QN1  O10   O  OS    0  -0.636  -1.0421  -2.8418  -0.4032
 QN1  O2    O  O     0  -0.467   3.5214   5.0139   0.6838
 QN1  HN11  H  HNH2  0   0.413   1.9149   3.9541   3.1910
 QN1  HN12  H  HNH2  0   0.411   3.4716   4.6718   3.1782
 QN1  H2    H  HCR6  0   0.282   2.3110   3.7593  -1.1816
 QN1  H18   H  HCR6  0   0.304   0.2880   3.0421  -2.3472
 QN1  H20   H  HCR6  0   0.300  -2.0212   3.8729   1.1929
 QN1  H5    H  HCR6  0   0.283  -0.0005   4.5515   2.3493
 QN1  H331  H  HCH2  0   0.280  -2.3305   0.8036   1.2044
 QN1  H332  H  HCH2  0   0.301  -3.4767   2.1000   0.9314
 QN1  H38   H  HCR6  0   0.262  -5.5887   1.2572  -0.6327
 QN1  H39   H  HCR6  0   0.276  -7.4867  -0.2661  -0.3870
 QN1  H36   H  HCR6  0   0.274  -5.1793  -2.6772   2.3269
 QN1  H35   H  HCR6  0   0.263  -3.2909  -1.1474   2.0611
 QN1  H24   H  HCH1  0   0.292  -2.5942  -0.7910  -0.7798
 QN1  H251  H  HCH2  0   0.249  -2.9977  -1.3198  -2.8902
 QN1  H252  H  HCH2  0   0.261  -3.2299   0.3615  -3.3236
 QN1  HN22  H  HNH1  0   0.348  -1.0162   0.5354  -3.9044
 QN1  H211  H  HCH2  0   0.254  -0.4351  -1.9703  -2.5465
 QN1  H212  H  HCH2  0   0.263   0.7112  -0.7090  -3.0047
 QN1  H23   H  HCH1  0   0.272  -0.2025   0.8632  -1.5280
 QN1  H71   H  HCH2  0   0.283   0.1367   1.3993   0.5699
 QN1  H72   H  HCH2  0   0.301   0.3549   0.2281   1.8139
 QN1  H14   H  HCR6  0   0.257   2.3586   1.3284   2.5697
 QN1  H30   H  HCR6  0   0.269   4.7861   1.4688   2.4077
 QN1  H29   H  HCR6  0   0.270   4.5889  -0.1679  -1.5639
 QN1  H13   H  HCR6  0   0.258   2.1792  -0.2586  -1.4056
 QN1  H17   H  HCR6  0   0.287   1.2638  -3.2927  -1.6829
 QN1  H1    H  HCR6  0   0.277   3.6523  -3.7571  -1.9608
 QN1  HN21  H  HNH2  0   0.411   5.9131  -4.1555   1.7309
 QN1  HN2A  H  HNH2  0   0.408   7.3305  -4.0309   0.7715
 QN1  H3    H  HCR6  0   0.271   4.3511  -2.6281   2.1202
 QN1  H19   H  HCR6  0   0.294   1.9781  -2.1508   2.4036

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
 QN1  O1   C9    double    1.221  0.020  1.221
 QN1  F2   C11   single    1.340  0.020  1.340
 QN1  C30  C14   aromatic  1.383  0.020  1.383
 QN1  C30  C31   aromatic  1.390  0.020  1.390
 QN1  F3   C11   single    1.338  0.020  1.338
 QN1  C14  C12   aromatic  1.391  0.020  1.391
 QN1  C1   C17   aromatic  1.382  0.020  1.382
 QN1  C1   C4    aromatic  1.393  0.020  1.393
 QN1  C11  C31   single    1.493  0.020  1.493
 QN1  C11  F1    single    1.344  0.020  1.344
 QN1  C9   C4    single    1.499  0.020  1.499
 QN1  C9   N2    single    1.339  0.020  1.339
 QN1  C31  C29   aromatic  1.388  0.020  1.388
 QN1  C17  C26   aromatic  1.389  0.020  1.389
 QN1  C12  C7    single    1.509  0.020  1.509
 QN1  C12  C13   aromatic  1.387  0.020  1.387
 QN1  C4   C3    aromatic  1.390  0.020  1.390
 QN1  C7   N28   single    1.457  0.020  1.457
 QN1  C29  C13   aromatic  1.385  0.020  1.385
 QN1  O41  S8    double    1.454  0.020  1.454
 QN1  C26  S8    single    1.772  0.020  1.772
 QN1  C26  C19   aromatic  1.386  0.020  1.386
 QN1  N28  S8    single    1.650  0.020  1.650
 QN1  N28  C23   single    1.462  0.020  1.462
 QN1  C3   C19   aromatic  1.386  0.020  1.386
 QN1  C21  N22   single    1.453  0.020  1.453
 QN1  C21  C23   single    1.542  0.020  1.542
 QN1  N22  C25   single    1.458  0.020  1.458
 QN1  S8   O10   double    1.453  0.020  1.453
 QN1  C25  C24   single    1.547  0.020  1.547
 QN1  C23  C24   single    1.544  0.020  1.544
 QN1  C24  N32   single    1.467  0.020  1.467
 QN1  N1   C8    single    1.339  0.020  1.339
 QN1  C5   C20   aromatic  1.387  0.020  1.387
 QN1  C5   C6    aromatic  1.392  0.020  1.392
 QN1  N32  C33   single    1.465  0.020  1.465
 QN1  N32  S9    single    1.648  0.020  1.648
 QN1  C20  C27   aromatic  1.389  0.020  1.389
 QN1  O11  S9    double    1.453  0.020  1.453
 QN1  C8   C6    single    1.501  0.020  1.501
 QN1  C8   O2    double    1.221  0.020  1.221
 QN1  C6   C2    aromatic  1.391  0.020  1.391
 QN1  C38  C39   aromatic  1.382  0.020  1.382
 QN1  C38  C34   aromatic  1.393  0.020  1.393
 QN1  C27  S9    single    1.779  0.020  1.779
 QN1  C27  C18   aromatic  1.390  0.020  1.390
 QN1  C33  C34   single    1.505  0.020  1.505
 QN1  C39  C37   aromatic  1.394  0.020  1.394
 QN1  S9   O40   double    1.452  0.020  1.452
 QN1  C34  C35   aromatic  1.387  0.020  1.387
 QN1  F6   C10   single    1.336  0.020  1.336
 QN1  C2   C18   aromatic  1.384  0.020  1.384
 QN1  F5   C10   single    1.341  0.020  1.341
 QN1  C37  C10   single    1.496  0.020  1.496
 QN1  C37  C36   aromatic  1.386  0.020  1.386
 QN1  C35  C36   aromatic  1.389  0.020  1.389
 QN1  C10  F4    single    1.342  0.020  1.342
 QN1  N1   HN11  single    0.860  0.020  1.020
 QN1  N1   HN12  single    0.860  0.020  1.020
 QN1  C2   H2    single    0.930  0.020  1.080
 QN1  C18  H18   single    0.930  0.020  1.080
 QN1  C20  H20   single    0.930  0.020  1.080
 QN1  C5   H5    single    0.930  0.020  1.080
 QN1  C33  H331  single    0.970  0.020  1.090
 QN1  C33  H332  single    0.970  0.020  1.090
 QN1  C38  H38   single    0.930  0.020  1.080
 QN1  C39  H39   single    0.930  0.020  1.080
 QN1  C36  H36   single    0.930  0.020  1.080
 QN1  C35  H35   single    0.930  0.020  1.080
 QN1  C24  H24   single    0.970  0.020  1.090
 QN1  C25  H251  single    0.970  0.020  1.090
 QN1  C25  H252  single    0.970  0.020  1.090
 QN1  N22  HN22  single    0.890  0.020  1.040
 QN1  C21  H211  single    0.970  0.020  1.090
 QN1  C21  H212  single    0.970  0.020  1.090
 QN1  C23  H23   single    0.970  0.020  1.090
 QN1  C7   H71   single    0.970  0.020  1.090
 QN1  C7   H72   single    0.970  0.020  1.090
 QN1  C14  H14   single    0.930  0.020  1.080
 QN1  C30  H30   single    0.930  0.020  1.080
 QN1  C29  H29   single    0.930  0.020  1.080
 QN1  C13  H13   single    0.930  0.020  1.080
 QN1  C17  H17   single    0.930  0.020  1.080
 QN1  C1   H1    single    0.930  0.020  1.080
 QN1  N2   HN21  single    0.860  0.020  1.020
 QN1  N2   HN2A  single    0.860  0.020  1.020
 QN1  C3   H3    single    0.930  0.020  1.080
 QN1  C19  H19   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
 QN1  HN12  N1   HN11  116.81  3.000
 QN1  HN12  N1   C8    119.74  3.000
 QN1  HN11  N1   C8    122.70  3.000
 QN1  O2    C8   C6    120.53  3.000
 QN1  O2    C8   N1    123.57  3.000
 QN1  C6    C8   N1    115.90  3.000
 QN1  C5    C6   C2    119.35  3.000
 QN1  C2    C6   C8    118.00  3.000
 QN1  C5    C6   C8    122.62  3.000
 QN1  H2    C2   C18   119.21  3.000
 QN1  H2    C2   C6    120.20  3.000
 QN1  C18   C2   C6    120.58  3.000
 QN1  H18   C18  C27   121.25  3.000
 QN1  H18   C18  C2    119.39  3.000
 QN1  C27   C18  C2    119.35  3.000
 QN1  S9    C27  C20   119.56  3.000
 QN1  S9    C27  C18   119.62  3.000
 QN1  C20   C27  C18   120.79  3.000
 QN1  H20   C20  C5    119.13  3.000
 QN1  H20   C20  C27   121.64  3.000
 QN1  C5    C20  C27   119.23  3.000
 QN1  H5    C5   C20   118.25  3.000
 QN1  H5    C5   C6    121.16  3.000
 QN1  C20   C5   C6    120.58  3.000
 QN1  N32   S9   O11   107.33  3.000
 QN1  O11   S9   O40   120.10  3.000
 QN1  N32   S9   O40   107.21  3.000
 QN1  O40   S9   C27   106.84  3.000
 QN1  O11   S9   C27   107.25  3.000
 QN1  N32   S9   C27   107.55  3.000
 QN1  C24   N32  C33   115.31  3.000
 QN1  C33   N32  S9    117.92  3.000
 QN1  C24   N32  S9    123.29  3.000
 QN1  H332  C33  H331  106.74  3.000
 QN1  H332  C33  C34   108.48  3.000
 QN1  H331  C33  C34   110.07  3.000
 QN1  H332  C33  N32   109.82  3.000
 QN1  H331  C33  N32   110.74  3.000
 QN1  C34   C33  N32   110.87  3.000
 QN1  C35   C34  C38   119.28  3.000
 QN1  C35   C34  C33   120.65  3.000
 QN1  C38   C34  C33   120.07  3.000
 QN1  H38   C38  C39   119.67  3.000
 QN1  H38   C38  C34   119.89  3.000
 QN1  C39   C38  C34   120.44  3.000
 QN1  H39   C39  C37   120.87  3.000
 QN1  H39   C39  C38   119.22  3.000
 QN1  C37   C39  C38   119.92  3.000
 QN1  C36   C37  C10   121.38  3.000
 QN1  C36   C37  C39   120.02  3.000
 QN1  C10   C37  C39   118.59  3.000
 QN1  F4    C10  F5    106.32  3.000
 QN1  F4    C10  F6    106.94  3.000
 QN1  F5    C10  F6    107.04  3.000
 QN1  F4    C10  C37   111.65  3.000
 QN1  F5    C10  C37   111.69  3.000
 QN1  F6    C10  C37   112.82  3.000
 QN1  H36   C36  C35   119.02  3.000
 QN1  H36   C36  C37   121.30  3.000
 QN1  C35   C36  C37   119.68  3.000
 QN1  H35   C35  C36   119.35  3.000
 QN1  H35   C35  C34   119.99  3.000
 QN1  C36   C35  C34   120.66  3.000
 QN1  H24   C24  C23   108.32  3.000
 QN1  H24   C24  C25   107.52  3.000
 QN1  C23   C24  C25   103.58  3.000
 QN1  H24   C24  N32   103.39  3.000
 QN1  C23   C24  N32   116.06  3.000
 QN1  C25   C24  N32   117.52  3.000
 QN1  H252  C25  H251  107.07  3.000
 QN1  H252  C25  N22   111.72  3.000
 QN1  H251  C25  N22   108.57  3.000
 QN1  H252  C25  C24   113.94  3.000
 QN1  H251  C25  C24   107.86  3.000
 QN1  N22   C25  C24   107.51  3.000
 QN1  HN22  N22  C21   109.00  3.000
 QN1  HN22  N22  C25   108.82  3.000
 QN1  C21   N22  C25   104.47  3.000
 QN1  H212  C21  H211  108.17  3.000
 QN1  H212  C21  C23   112.27  3.000
 QN1  H211  C21  C23   112.32  3.000
 QN1  H212  C21  N22   111.00  3.000
 QN1  H211  C21  N22   109.00  3.000
 QN1  C23   C21  N22   104.03  3.000
 QN1  H23   C23  N28   104.00  3.000
 QN1  H23   C23  C21   104.07  3.000
 QN1  N28   C23  C21   120.72  3.000
 QN1  H23   C23  C24   108.74  3.000
 QN1  C21   C23  C24   103.37  3.000
 QN1  N28   C23  C24   115.07  3.000
 QN1  S8    N28  C7    116.75  3.000
 QN1  S8    N28  C23   123.72  3.000
 QN1  C7    N28  C23   119.52  3.000
 QN1  H72   C7   H71   104.40  3.000
 QN1  H72   C7   C12   109.40  3.000
 QN1  H71   C7   C12   109.56  3.000
 QN1  H72   C7   N28   109.81  3.000
 QN1  H71   C7   N28   107.52  3.000
 QN1  C12   C7   N28   115.56  3.000
 QN1  C13   C12  C14   118.71  3.000
 QN1  C13   C12  C7    122.63  3.000
 QN1  C14   C12  C7    118.67  3.000
 QN1  H14   C14  C30   119.20  3.000
 QN1  H14   C14  C12   119.83  3.000
 QN1  C30   C14  C12   120.96  3.000
 QN1  H30   C30  C31   121.18  3.000
 QN1  H30   C30  C14   119.03  3.000
 QN1  C31   C30  C14   119.78  3.000
 QN1  C29   C31  C11   120.39  3.000
 QN1  C29   C31  C30   119.71  3.000
 QN1  C11   C31  C30   119.80  3.000
 QN1  F1    C11  F2    106.42  3.000
 QN1  F1    C11  F3    106.62  3.000
 QN1  F2    C11  F3    107.02  3.000
 QN1  F1    C11  C31   111.49  3.000
 QN1  F3    C11  C31   112.59  3.000
 QN1  F2    C11  C31   112.30  3.000
 QN1  H29   C29  C13   118.86  3.000
 QN1  H29   C29  C31   121.14  3.000
 QN1  C13   C29  C31   120.00  3.000
 QN1  H13   C13  C29   118.14  3.000
 QN1  H13   C13  C12   121.01  3.000
 QN1  C29   C13  C12   120.81  3.000
 QN1  O10   S8   O41   119.04  3.000
 QN1  O10   S8   C26   109.57  3.000
 QN1  O41   S8   C26   107.51  3.000
 QN1  O10   S8   N28   107.72  3.000
 QN1  C26   S8   N28   103.15  3.000
 QN1  O41   S8   N28   108.71  3.000
 QN1  C19   C26  C17   121.29  3.000
 QN1  C19   C26  S8    119.18  3.000
 QN1  C17   C26  S8    119.04  3.000
 QN1  H17   C17  C1    119.68  3.000
 QN1  H17   C17  C26   121.21  3.000
 QN1  C1    C17  C26   119.08  3.000
 QN1  H1    C1   C4    120.11  3.000
 QN1  H1    C1   C17   119.43  3.000
 QN1  C4    C1   C17   120.46  3.000
 QN1  C3    C4   C9    121.99  3.000
 QN1  C3    C4   C1    119.62  3.000
 QN1  C9    C4   C1    118.32  3.000
 QN1  N2    C9   O1    123.61  3.000
 QN1  N2    C9   C4    115.87  3.000
 QN1  O1    C9   C4    120.52  3.000
 QN1  HN2A  N2   HN21  117.04  3.000
 QN1  HN2A  N2   C9    119.89  3.000
 QN1  HN21  N2   C9    122.65  3.000
 QN1  H3    C3   C19   118.57  3.000
 QN1  H3    C3   C4    120.92  3.000
 QN1  C19   C3   C4    120.47  3.000
 QN1  H19   C19  C3    119.61  3.000
 QN1  H19   C19  C26   121.32  3.000
 QN1  C3    C19  C26   119.05  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
 QN1  CONST_01  C27   C20  C5   C6      0.00   0.0  0
 QN1  CONST_02  C27   C18  C2   C6      0.00   0.0  0
 QN1  CONST_03  C20   C5   C6   C2      0.00   0.0  0
 QN1  CONST_04  C20   C27  C18  C2      0.00   0.0  0
 QN1  CONST_05  C5    C20  C27  C18     0.00   0.0  0
 QN1  CONST_06  C5    C6   C2   C18     0.00   0.0  0
 QN1  CONST_07  C37   C39  C38  C34     0.00   0.0  0
 QN1  CONST_08  C37   C36  C35  C34     0.00   0.0  0
 QN1  CONST_09  C36   C37  C39  C38     0.00   0.0  0
 QN1  CONST_10  C36   C35  C34  C38     0.00   0.0  0
 QN1  CONST_11  C35   C34  C38  C39     0.00   0.0  0
 QN1  CONST_12  C35   C36  C37  C39     0.00   0.0  0
 QN1  CONST_13  C31   C30  C14  C12     0.00   0.0  0
 QN1  CONST_14  C31   C29  C13  C12     0.00   0.0  0
 QN1  CONST_15  C29   C31  C30  C14     0.00   0.0  0
 QN1  CONST_16  C29   C13  C12  C14     0.00   0.0  0
 QN1  CONST_17  C13   C12  C14  C30     0.00   0.0  0
 QN1  CONST_18  C13   C29  C31  C30     0.00   0.0  0
 QN1  CONST_19  C4    C1   C17  C26     0.00   0.0  0
 QN1  CONST_20  C4    C3   C19  C26     0.00   0.0  0
 QN1  CONST_21  C3    C4   C1   C17     0.00   0.0  0
 QN1  CONST_22  C3    C19  C26  C17     0.00   0.0  0
 QN1  CONST_23  C19   C26  C17  C1      0.00   0.0  0
 QN1  CONST_24  C19   C3   C4   C1      0.00   0.0  0
 QN1  CONST_25  C20   C5   C6   C8    180.00   0.0  0
 QN1  CONST_26  C18   C2   C6   C8    180.00   0.0  0
 QN1  CONST_27  S9    C27  C18  C2    180.00   0.0  0
 QN1  CONST_28  S9    C27  C20  C5    180.00   0.0  0
 QN1  CONST_29  C39   C38  C34  C33   180.00   0.0  0
 QN1  CONST_30  C36   C35  C34  C33   180.00   0.0  0
 QN1  CONST_31  C10   C37  C39  C38   180.00   0.0  0
 QN1  CONST_32  C35   C36  C37  C10   180.00   0.0  0
 QN1  CONST_33  C30   C14  C12  C7    180.00   0.0  0
 QN1  CONST_34  C29   C13  C12  C7    180.00   0.0  0
 QN1  CONST_35  C11   C31  C30  C14   180.00   0.0  0
 QN1  CONST_36  C13   C29  C31  C11   180.00   0.0  0
 QN1  CONST_37  C1    C17  C26  S8    180.00   0.0  0
 QN1  CONST_38  C3    C19  C26  S8    180.00   0.0  0
 QN1  CONST_39  C9    C4   C1   C17   180.00   0.0  0
 QN1  CONST_40  C19   C3   C4   C9    180.00   0.0  0
 QN1  CONST_41  H20   C20  C5   C6    180.00   0.0  0
 QN1  CONST_42  H18   C18  C2   C6    180.00   0.0  0
 QN1  CONST_43  H5    C5   C6   C2    180.00   0.0  0
 QN1  CONST_44  H2    C2   C18  C27   180.00   0.0  0
 QN1  CONST_45  H39   C39  C38  C34   180.00   0.0  0
 QN1  CONST_46  H36   C36  C35  C34   180.00   0.0  0
 QN1  CONST_47  H35   C35  C34  C38   180.00   0.0  0
 QN1  CONST_48  H38   C38  C39  C37   180.00   0.0  0
 QN1  CONST_49  H30   C30  C14  C12   180.00   0.0  0
 QN1  CONST_50  H29   C29  C13  C12   180.00   0.0  0
 QN1  CONST_51  H13   C13  C12  C14   180.00   0.0  0
 QN1  CONST_52  H14   C14  C30  C31   180.00   0.0  0
 QN1  CONST_53  H1    C1   C17  C26   180.00   0.0  0
 QN1  CONST_54  H3    C3   C19  C26   180.00   0.0  0
 QN1  CONST_55  H19   C19  C26  C17   180.00   0.0  0
 QN1  CONST_56  H17   C17  C1   C4    180.00   0.0  0
 QN1  CONST_57  HN11  N1   C8   C6      0.00   0.0  0
 QN1  CONST_58  HN12  N1   C8   C6    180.00   0.0  0
 QN1  CONST_59  HN21  N2   C9   C4      0.00   0.0  0
 QN1  CONST_60  HN2A  N2   C9   C4    180.00   0.0  0
 QN1  Var_01    C21   N22  C25  C24    31.93  30.0  1
 QN1  Var_02    C23   C21  N22  C25   -42.06  30.0  1
 QN1  Var_03    C5    C6   C8   N1     27.70  30.0  2
 QN1  Var_04    N32   S9   C27  C18   102.85  30.0  2
 QN1  Var_05    C24   N32  S9   C27   -89.60  30.0  2
 QN1  Var_06    C38   C34  C33  N32   -58.83  30.0  2
 QN1  Var_07    F6    C10  C37  C39  -173.23  30.0  2
 QN1  Var_08    C12   C7   N28  C23   -93.53  30.0  3
 QN1  Var_09    C26   S8   N28  C23   109.36  30.0  3
 QN1  Var_10    C14   C12  C7   N28  -156.21  30.0  2
 QN1  Var_11    C17   C26  S8   N28   -81.42  30.0  3
 QN1  Var_12    F2    C11  C31  C30   -37.54  30.0  2
 QN1  Var_13    O1    C9   C4   C1     29.83  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
 QN1  chir_01  C24  C25  C23  N32  negativ
 QN1  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
 QN1  plan-1  C8    0.020
 QN1  plan-1  C6    0.020
 QN1  plan-1  C2    0.020
 QN1  plan-1  C18   0.020
 QN1  plan-1  C27   0.020
 QN1  plan-1  C20   0.020
 QN1  plan-1  C5    0.020
 QN1  plan-1  S9    0.020
 QN1  plan-1  H2    0.020
 QN1  plan-1  H18   0.020
 QN1  plan-1  H20   0.020
 QN1  plan-1  H5    0.020
 QN1  plan-2  C33   0.020
 QN1  plan-2  C34   0.020
 QN1  plan-2  C38   0.020
 QN1  plan-2  C39   0.020
 QN1  plan-2  C37   0.020
 QN1  plan-2  C10   0.020
 QN1  plan-2  C36   0.020
 QN1  plan-2  C35   0.020
 QN1  plan-2  H38   0.020
 QN1  plan-2  H39   0.020
 QN1  plan-2  H36   0.020
 QN1  plan-2  H35   0.020
 QN1  plan-3  C7    0.020
 QN1  plan-3  C12   0.020
 QN1  plan-3  C14   0.020
 QN1  plan-3  C30   0.020
 QN1  plan-3  C31   0.020
 QN1  plan-3  C11   0.020
 QN1  plan-3  C29   0.020
 QN1  plan-3  C13   0.020
 QN1  plan-3  H14   0.020
 QN1  plan-3  H30   0.020
 QN1  plan-3  H29   0.020
 QN1  plan-3  H13   0.020
 QN1  plan-4  S8    0.020
 QN1  plan-4  C26   0.020
 QN1  plan-4  C17   0.020
 QN1  plan-4  C1    0.020
 QN1  plan-4  C4    0.020
 QN1  plan-4  C9    0.020
 QN1  plan-4  C3    0.020
 QN1  plan-4  C19   0.020
 QN1  plan-4  H17   0.020
 QN1  plan-4  H1    0.020
 QN1  plan-4  H3    0.020
 QN1  plan-4  H19   0.020
 QN1  plan-5  C4    0.020
 QN1  plan-5  C9    0.020
 QN1  plan-5  O1    0.020
 QN1  plan-5  N2    0.020
 QN1  plan-5  HN21  0.020
 QN1  plan-5  HN2A  0.020
 QN1  plan-6  N1    0.020
 QN1  plan-6  C8    0.020
 QN1  plan-6  C6    0.020
 QN1  plan-6  O2    0.020
 QN1  plan-6  HN11  0.020
 QN1  plan-6  HN12  0.020

