# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:17:25 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[C@H](CCc5ccccc5)CN4
#
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
 IZ4  IZ4  N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide  ligand  69  40  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IZ4
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
 IZ4  C1    C  CH1   0  -0.614  18.6829  17.1808  81.8064
 IZ4  C2    C  CH2   0  -0.562  19.8613  17.6537  80.9605
 IZ4  C3    C  C     0   0.580  21.1151  16.9780  81.4698
 IZ4  N4    N  NC1   0  -0.792  20.7868  15.8696  82.2081
 IZ4  S5    S  S     0   1.424  19.1526  15.4880  82.2539
 IZ4  O6    O  OS    0  -0.633  18.7753  15.1324  83.6074
 IZ4  O7    O  OS    0  -0.627  18.8238  14.5646  81.1840
 IZ4  O9    O  O     0  -0.420  22.2463  17.3371  81.2589
 IZ4  C11   C  CR6   0   0.171  17.3154  17.2190  81.1980
 IZ4  C12   C  CR16  0  -0.278  17.0813  16.8423  79.8786
 IZ4  C13   C  CR16  0  -0.264  15.8016  16.8992  79.3521
 IZ4  C14   C  CR6   0   0.081  14.7252  17.3236  80.1269
 IZ4  C15   C  CR16  0  -0.290  14.9606  17.6813  81.4508
 IZ4  C16   C  CR16  0  -0.278  16.2404  17.6294  81.9807
 IZ4  C21   C  CH2   0  -0.491  13.3572  17.4730  79.5258
 IZ4  C22   C  CH1   0  -0.201  13.0909  18.9332  79.1250
 IZ4  N45   N  NC1   0  -0.709  11.8095  18.9886  78.4329
 IZ4  S1    S  S     0   1.387  10.9925  20.4202  78.3519
 IZ4  O1    O  OS    0  -0.649   9.7877  20.1430  77.5900
 IZ4  O2    O  OS    0  -0.650  10.9033  20.9296  79.7093
 IZ4  C23   C  CR15  0  -0.151  15.5119  19.8084  76.5249
 IZ4  C4    C  CH2   0  -0.276  16.2226  20.3709  77.7810
 IZ4  N11   N  N     0  -0.441  14.3078  19.1475  77.0240
 IZ4  C25   C  CR5   0   0.503  14.2137  19.4430  78.2585
 IZ4  N13   N  NR15  0  -0.646  15.1670  20.2662  78.7735
 IZ4  C24   C  CR6   0   0.537  12.7974  22.2853  75.3131
 IZ4  C26   C  CR16  0  -0.392  13.5753  23.2530  75.9248
 IZ4  C7    C  CR16  0  -0.381  11.9917  21.4255  76.0267
 IZ4  C8    C  CR6   0  -0.190  11.9849  21.5527  77.4105
 IZ4  C9    C  CR16  0  -0.231  12.7531  22.5025  78.0632
 IZ4  C10   C  CR16  0  -0.222  13.5459  23.3552  77.3055
 IZ4  C18   C  CH2   0  -0.420  16.3913  18.8715  75.7143
 IZ4  C17   C  CR16  0  -0.318  17.3045  17.8996  72.5900
 IZ4  C19   C  CR6   0   0.140  16.5919  17.4111  73.6827
 IZ4  C20   C  CR16  0  -0.310  16.7730  16.0778  74.0479
 IZ4  C28   C  CR16  0  -0.240  17.6416  15.2558  73.3431
 IZ4  C5    C  CR16  0  -0.276  18.3469  15.7557  72.2552
 IZ4  C6    C  CR16  0  -0.239  18.1741  17.0813  71.8799
 IZ4  H1    H  HCH1  0   0.368  18.6862  17.7229  82.7550
 IZ4  H2C1  H  HCH2  0   0.315  19.7462  17.3915  79.9065
 IZ4  H2C2  H  HCH2  0   0.331  19.9673  18.7357  81.0197
 IZ4  H4    H  HNC1  0   0.451  21.4854  15.2194  82.5546
 IZ4  H12   H  HCR6  0   0.259  17.8905  16.5053  79.2441
 IZ4  H16   H  HCR6  0   0.266  16.4034  17.9196  83.0115
 IZ4  H13   H  HCR6  0   0.254  15.6383  16.6226  78.3178
 IZ4  H15   H  HCR6  0   0.261  14.1379  18.0124  82.0738
 IZ4  H211  H  HCH2  0   0.264  13.2682  16.8431  78.6387
 IZ4  H212  H  HCH2  0   0.278  12.5851  17.1652  80.2327
 IZ4  H22   H  HCH1  0   0.299  13.0216  19.5344  80.0334
 IZ4  H45   H  HNC1  0   0.412  11.8459  18.5284  77.5263
 IZ4  H23   H  HCR5  0   0.233  15.1996  20.6361  75.8755
 IZ4  H4C1  H  HCH2  0   0.228  17.0929  19.7655  78.0616
 IZ4  H4C2  H  HCH2  0   0.241  16.5556  21.4006  77.6502
 IZ4  H181  H  HCH2  0   0.235  17.2908  19.4137  75.4068
 IZ4  H182  H  HCH2  0   0.218  16.7300  18.0502  76.3551
 IZ4  HA    H  HNR5  0   0.384  15.3885  20.2418  79.7565
 IZ4  H26   H  HCR6  0   0.294  14.1913  23.9133  75.3291
 IZ4  H7    H  HCR6  0   0.302  11.3944  20.6847  75.5116
 IZ4  H10   H  HCR6  0   0.282  14.1456  24.1073  77.7991
 IZ4  H9    H  HCR6  0   0.286  12.7377  22.5937  79.1395
 IZ4  H271  H  HCH2  0   0.244  14.7995  17.7571  74.8007
 IZ4  H272  H  HCH2  0   0.234  15.3361  19.1330  73.8569
 IZ4  H6    H  HCR6  0   0.252  18.7153  17.4802  71.0312
 IZ4  H20   H  HCR6  0   0.242  16.2247  15.6778  74.8937
 IZ4  H28   H  HCR6  0   0.252  17.7663  14.2225  73.6415
 IZ4  H5    H  HCR6  0   0.252  19.0247  15.1163  71.7047
 IZ4  C27   C  CH2   0  -0.506  15.6875  18.3065  74.4812
 IZ4  F1    F  F     0  -0.308  12.8257  22.1809  73.9781
 IZ4  H17   H  HCR6  0   0.244  17.1759  18.9331  72.2887

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
 IZ4  C1   C2    single    1.526  0.020  1.526
 IZ4  C1   S5    single    1.813  0.020  1.813
 IZ4  C1   C11   single    1.497  0.020  1.497
 IZ4  C2   C3    single    1.513  0.020  1.513
 IZ4  C3   N4    single    1.372  0.020  1.372
 IZ4  C3   O9    double    1.205  0.020  1.205
 IZ4  N4   S5    single    1.679  0.020  1.679
 IZ4  S5   O6    double    1.449  0.020  1.449
 IZ4  S5   O7    double    1.451  0.020  1.451
 IZ4  C11  C12   aromatic  1.392  0.020  1.392
 IZ4  C11  C16   aromatic  1.392  0.020  1.392
 IZ4  C12  C13   aromatic  1.385  0.020  1.385
 IZ4  C13  C14   aromatic  1.392  0.020  1.392
 IZ4  C14  C15   aromatic  1.391  0.020  1.391
 IZ4  C14  C21   single    1.502  0.020  1.502
 IZ4  C15  C16   aromatic  1.386  0.020  1.386
 IZ4  C21  C22   single    1.537  0.020  1.537
 IZ4  C22  N45   single    1.457  0.020  1.457
 IZ4  C22  C25   single    1.507  0.020  1.507
 IZ4  N45  S1    single    1.650  0.020  1.650
 IZ4  S1   O1    double    1.452  0.020  1.452
 IZ4  S1   O2    double    1.453  0.020  1.453
 IZ4  S1   C8    single    1.776  0.020  1.776
 IZ4  C23  C4    single    1.549  0.020  1.549
 IZ4  C23  N11   single    1.461  0.020  1.461
 IZ4  C23  C18   single    1.519  0.020  1.519
 IZ4  C4   N13   single    1.453  0.020  1.453
 IZ4  N11  C25   double    1.273  0.020  1.273
 IZ4  C25  N13   single    1.361  0.020  1.361
 IZ4  F1   C24   single    1.339  0.020  1.339
 IZ4  C24  C26   aromatic  1.384  0.020  1.384
 IZ4  C24  C7    aromatic  1.378  0.020  1.378
 IZ4  C26  C10   aromatic  1.385  0.020  1.385
 IZ4  C7   C8    aromatic  1.390  0.020  1.390
 IZ4  C8   C9    aromatic  1.385  0.020  1.385
 IZ4  C9   C10   aromatic  1.389  0.020  1.389
 IZ4  C27  C18   single    1.528  0.020  1.528
 IZ4  C27  C19   single    1.502  0.020  1.502
 IZ4  C17  C19   aromatic  1.393  0.020  1.393
 IZ4  C17  C6    aromatic  1.389  0.020  1.389
 IZ4  C19  C20   aromatic  1.394  0.020  1.394
 IZ4  C20  C28   aromatic  1.388  0.020  1.388
 IZ4  C28  C5    aromatic  1.389  0.020  1.389
 IZ4  C5   C6    aromatic  1.389  0.020  1.389
 IZ4  C1   H1    single    0.970  0.020  1.090
 IZ4  C2   H2C1  single    0.970  0.020  1.090
 IZ4  C2   H2C2  single    0.970  0.020  1.090
 IZ4  N4   H4    single    0.860  0.020  1.020
 IZ4  C12  H12   single    0.930  0.020  1.080
 IZ4  C16  H16   single    0.930  0.020  1.080
 IZ4  C13  H13   single    0.930  0.020  1.080
 IZ4  C15  H15   single    0.930  0.020  1.080
 IZ4  C21  H211  single    0.970  0.020  1.090
 IZ4  C21  H212  single    0.970  0.020  1.090
 IZ4  C22  H22   single    0.970  0.020  1.090
 IZ4  N45  H45   single    0.890  0.020  1.040
 IZ4  C23  H23   single    0.970  0.020  1.090
 IZ4  C4   H4C1  single    0.970  0.020  1.090
 IZ4  C4   H4C2  single    0.970  0.020  1.090
 IZ4  C18  H181  single    0.970  0.020  1.090
 IZ4  C18  H182  single    0.970  0.020  1.090
 IZ4  N13  HA    single    0.890  0.020  1.040
 IZ4  C26  H26   single    0.930  0.020  1.080
 IZ4  C7   H7    single    0.930  0.020  1.080
 IZ4  C10  H10   single    0.930  0.020  1.080
 IZ4  C9   H9    single    0.930  0.020  1.080
 IZ4  C27  H271  single    0.970  0.020  1.090
 IZ4  C27  H272  single    0.970  0.020  1.090
 IZ4  C17  H17   single    0.930  0.020  1.080
 IZ4  C6   H6    single    0.930  0.020  1.080
 IZ4  C20  H20   single    0.930  0.020  1.080
 IZ4  C28  H28   single    0.930  0.020  1.080
 IZ4  C5   H5    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
 IZ4  H1    C1   C11   110.06  3.000
 IZ4  H1    C1   S5    104.37  3.000
 IZ4  C11   C1   S5    111.15  3.000
 IZ4  H1    C1   C2    108.98  3.000
 IZ4  C11   C1   C2    118.18  3.000
 IZ4  S5    C1   C2    103.07  3.000
 IZ4  H2C2  C2   H2C1  107.53  3.000
 IZ4  H2C2  C2   C3    110.18  3.000
 IZ4  H2C1  C2   C3    107.76  3.000
 IZ4  H2C2  C2   C1    110.68  3.000
 IZ4  H2C1  C2   C1    112.29  3.000
 IZ4  C3    C2   C1    108.37  3.000
 IZ4  O9    C3   N4    124.02  3.000
 IZ4  O9    C3   C2    125.86  3.000
 IZ4  N4    C3   C2    110.11  3.000
 IZ4  H4    N4   S5    121.00  3.000
 IZ4  H4    N4   C3    122.45  3.000
 IZ4  S5    N4   C3    115.55  3.000
 IZ4  O7    S5   O6    118.26  3.000
 IZ4  O7    S5   N4    110.19  3.000
 IZ4  O6    S5   N4    109.55  3.000
 IZ4  O7    S5   C1    110.71  3.000
 IZ4  O6    S5   C1    113.09  3.000
 IZ4  N4    S5   C1     91.91  3.000
 IZ4  C16   C11  C12   118.88  3.000
 IZ4  C16   C11  C1    118.98  3.000
 IZ4  C12   C11  C1    122.13  3.000
 IZ4  H12   C12  C13   118.75  3.000
 IZ4  H12   C12  C11   120.95  3.000
 IZ4  C13   C12  C11   120.31  3.000
 IZ4  H13   C13  C14   119.52  3.000
 IZ4  H13   C13  C12   119.46  3.000
 IZ4  C14   C13  C12   121.02  3.000
 IZ4  C21   C14  C15   120.63  3.000
 IZ4  C21   C14  C13   120.78  3.000
 IZ4  C15   C14  C13   118.49  3.000
 IZ4  H15   C15  C16   119.51  3.000
 IZ4  H15   C15  C14   119.80  3.000
 IZ4  C16   C15  C14   120.69  3.000
 IZ4  H16   C16  C15   119.52  3.000
 IZ4  H16   C16  C11   119.86  3.000
 IZ4  C15   C16  C11   120.62  3.000
 IZ4  H212  C21  H211  107.82  3.000
 IZ4  H212  C21  C22   108.31  3.000
 IZ4  H211  C21  C22   108.79  3.000
 IZ4  H212  C21  C14   110.93  3.000
 IZ4  H211  C21  C14   110.00  3.000
 IZ4  C22   C21  C14   110.89  3.000
 IZ4  H22   C22  C25   109.85  3.000
 IZ4  H22   C22  N45   108.57  3.000
 IZ4  C25   C22  N45   111.66  3.000
 IZ4  H22   C22  C21   108.49  3.000
 IZ4  C25   C22  C21   110.01  3.000
 IZ4  N45   C22  C21   108.19  3.000
 IZ4  H45   N45  S1    111.49  3.000
 IZ4  H45   N45  C22   111.99  3.000
 IZ4  S1    N45  C22   119.44  3.000
 IZ4  C8    S1   O2    107.82  3.000
 IZ4  C8    S1   O1    107.90  3.000
 IZ4  O2    S1   O1    120.41  3.000
 IZ4  C8    S1   N45   107.61  3.000
 IZ4  O2    S1   N45   106.78  3.000
 IZ4  O1    S1   N45   105.72  3.000
 IZ4  H23   C23  C18   108.31  3.000
 IZ4  H23   C23  N11   107.98  3.000
 IZ4  C18   C23  N11   112.34  3.000
 IZ4  H23   C23  C4    109.67  3.000
 IZ4  C18   C23  C4    113.02  3.000
 IZ4  N11   C23  C4    105.38  3.000
 IZ4  H4C2  C4   H4C1  108.05  3.000
 IZ4  H4C2  C4   N13   111.84  3.000
 IZ4  H4C1  C4   N13   111.23  3.000
 IZ4  H4C2  C4   C23   112.69  3.000
 IZ4  H4C1  C4   C23   111.78  3.000
 IZ4  N13   C4   C23   101.21  3.000
 IZ4  C25   N11  C23   106.69  3.000
 IZ4  N13   C25  N11   117.11  3.000
 IZ4  N13   C25  C22   120.60  3.000
 IZ4  N11   C25  C22   122.29  3.000
 IZ4  HA    N13  C25   120.56  3.000
 IZ4  HA    N13  C4    120.55  3.000
 IZ4  C25   N13  C4    107.11  3.000
 IZ4  C7    C24  C26   122.42  3.000
 IZ4  C7    C24  F1    118.69  3.000
 IZ4  C26   C24  F1    118.89  3.000
 IZ4  H26   C26  C10   121.07  3.000
 IZ4  H26   C26  C24   120.22  3.000
 IZ4  C10   C26  C24   118.71  3.000
 IZ4  H7    C7   C8    122.28  3.000
 IZ4  H7    C7   C24   120.23  3.000
 IZ4  C8    C7   C24   117.49  3.000
 IZ4  C9    C8   C7    121.96  3.000
 IZ4  C9    C8   S1    119.83  3.000
 IZ4  C7    C8   S1    118.18  3.000
 IZ4  H9    C9   C10   119.98  3.000
 IZ4  H9    C9   C8    121.30  3.000
 IZ4  C10   C9   C8    118.71  3.000
 IZ4  H10   C10  C9    119.64  3.000
 IZ4  H10   C10  C26   119.65  3.000
 IZ4  C9    C10  C26   120.70  3.000
 IZ4  H182  C18  H181  106.36  3.000
 IZ4  H182  C18  C27   109.71  3.000
 IZ4  H181  C18  C27   109.57  3.000
 IZ4  H182  C18  C23   109.22  3.000
 IZ4  H181  C18  C23   108.67  3.000
 IZ4  C27   C18  C23   113.08  3.000
 IZ4  H17   C17  C6    119.58  3.000
 IZ4  H17   C17  C19   119.44  3.000
 IZ4  C6    C17  C19   120.97  3.000
 IZ4  C20   C19  C17   118.32  3.000
 IZ4  C20   C19  C27   120.59  3.000
 IZ4  C17   C19  C27   121.06  3.000
 IZ4  H20   C20  C28   119.60  3.000
 IZ4  H20   C20  C19   119.43  3.000
 IZ4  C28   C20  C19   120.97  3.000
 IZ4  H28   C28  C5    120.05  3.000
 IZ4  H28   C28  C20   119.82  3.000
 IZ4  C5    C28  C20   120.13  3.000
 IZ4  H5    C5   C6    120.29  3.000
 IZ4  H5    C5   C28   120.24  3.000
 IZ4  C6    C5   C28   119.47  3.000
 IZ4  H6    C6   C5    120.09  3.000
 IZ4  H6    C6   C17   119.77  3.000
 IZ4  C5    C6   C17   120.13  3.000
 IZ4  H272  C27  H271  106.61  3.000
 IZ4  H272  C27  C19   109.90  3.000
 IZ4  H271  C27  C19   110.19  3.000
 IZ4  H272  C27  C18   109.22  3.000
 IZ4  H271  C27  C18   108.94  3.000
 IZ4  C19   C27  C18   111.84  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
 IZ4  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 IZ4  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 IZ4  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 IZ4  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 IZ4  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 IZ4  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 IZ4  CONST_07  C9    C10  C26  C24     0.00   0.0  0
 IZ4  CONST_08  C9    C8   C7   C24     0.00   0.0  0
 IZ4  CONST_09  C8    C7   C24  C26     0.00   0.0  0
 IZ4  CONST_10  C8    C9   C10  C26     0.00   0.0  0
 IZ4  CONST_11  C10   C26  C24  C7      0.00   0.0  0
 IZ4  CONST_12  C10   C9   C8   C7      0.00   0.0  0
 IZ4  CONST_13  C28   C20  C19  C17     0.00   0.0  0
 IZ4  CONST_14  C28   C5   C6   C17     0.00   0.0  0
 IZ4  CONST_15  C5    C6   C17  C19     0.00   0.0  0
 IZ4  CONST_16  C5    C28  C20  C19     0.00   0.0  0
 IZ4  CONST_17  C6    C17  C19  C20     0.00   0.0  0
 IZ4  CONST_18  C6    C5   C28  C20     0.00   0.0  0
 IZ4  CONST_19  C13   C12  C11  C1    180.00   0.0  0
 IZ4  CONST_20  C15   C16  C11  C1    180.00   0.0  0
 IZ4  CONST_21  S5    N4   C3   C2      0.00   0.0  0
 IZ4  CONST_23  N13   C25  N11  C23     0.00   0.0  0
 IZ4  CONST_24  N11   C25  N13  C4      0.00   0.0  0
 IZ4  CONST_25  C21   C14  C13  C12   180.00   0.0  0
 IZ4  CONST_26  C21   C14  C15  C16   180.00   0.0  0
 IZ4  CONST_27  C24   C7   C8   S1    180.00   0.0  0
 IZ4  CONST_28  C10   C9   C8   S1    180.00   0.0  0
 IZ4  CONST_29  C10   C26  C24  F1    180.00   0.0  0
 IZ4  CONST_30  C8    C7   C24  F1    180.00   0.0  0
 IZ4  CONST_31  C6    C17  C19  C27   180.00   0.0  0
 IZ4  CONST_32  C28   C20  C19  C27   180.00   0.0  0
 IZ4  CONST_33  O9    C3   N4   S5    180.00   0.0  0
 IZ4  CONST_34  C23   N11  C25  C22   180.00   0.0  0
 IZ4  CONST_35  C4    N13  C25  C22   180.00   0.0  0
 IZ4  CONST_36  H12   C12  C11  C1      0.00   0.0  0
 IZ4  CONST_37  H16   C16  C11  C1      0.00   0.0  0
 IZ4  CONST_38  H13   C13  C12  C11   180.00   0.0  0
 IZ4  CONST_39  H15   C15  C16  C11   180.00   0.0  0
 IZ4  CONST_40  H10   C10  C26  C24   180.00   0.0  0
 IZ4  CONST_41  H7    C7   C24  C26   180.00   0.0  0
 IZ4  CONST_42  H9    C9   C10  C26   180.00   0.0  0
 IZ4  CONST_43  H26   C26  C24  C7    180.00   0.0  0
 IZ4  CONST_44  H20   C20  C19  C17   180.00   0.0  0
 IZ4  CONST_45  H5    C5   C6   C17   180.00   0.0  0
 IZ4  CONST_46  H6    C6   C17  C19   180.00   0.0  0
 IZ4  CONST_47  H28   C28  C20  C19   180.00   0.0  0
 IZ4  CONST_48  H17   C17  C19  C20   180.00   0.0  0
 IZ4  CONST_49  H4    N4   C3   C2    180.00   0.0  0
 IZ4  Var_01    N4    C3   C2   C1     19.11  30.0  1
 IZ4  Var_02    C3    N4   S5   C1    -21.36  30.0  1
 IZ4  Var_03    H4C1  C4   N13  C25  -103.79  30.0  1
 IZ4  Var_04    C22   C21  C14  C13   -96.85  30.0  2
 IZ4  Var_05    C7    C8   S1   N45    77.92  30.0  2
 IZ4  Var_06    C19   C27  C18  C23   178.61  30.0  1
 IZ4  Var_07    C17   C19  C27  C18   -95.47  30.0  2
 IZ4  Var_08    C8    S1   N45  C22    63.98  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
 IZ4  chir_01  C1   C2   S5   C11  positiv
 IZ4  chir_02  C22  N45  C21  C25  negativ
 IZ4  chir_03  C23  N11  C18  C4   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
 IZ4  plan-1  C1   0.020
 IZ4  plan-1  C11  0.020
 IZ4  plan-1  C12  0.020
 IZ4  plan-1  C13  0.020
 IZ4  plan-1  C14  0.020
 IZ4  plan-1  C15  0.020
 IZ4  plan-1  C16  0.020
 IZ4  plan-1  C21  0.020
 IZ4  plan-1  H12  0.020
 IZ4  plan-1  H16  0.020
 IZ4  plan-1  H13  0.020
 IZ4  plan-1  H15  0.020
 IZ4  plan-2  S1   0.020
 IZ4  plan-2  C24  0.020
 IZ4  plan-2  C26  0.020
 IZ4  plan-2  C7   0.020
 IZ4  plan-2  C8   0.020
 IZ4  plan-2  C9   0.020
 IZ4  plan-2  C10  0.020
 IZ4  plan-2  H26  0.020
 IZ4  plan-2  H7   0.020
 IZ4  plan-2  H10  0.020
 IZ4  plan-2  H9   0.020
 IZ4  plan-2  F1   0.020
 IZ4  plan-3  C17  0.020
 IZ4  plan-3  C19  0.020
 IZ4  plan-3  C20  0.020
 IZ4  plan-3  C28  0.020
 IZ4  plan-3  C5   0.020
 IZ4  plan-3  C6   0.020
 IZ4  plan-3  H6   0.020
 IZ4  plan-3  H20  0.020
 IZ4  plan-3  H28  0.020
 IZ4  plan-3  H5   0.020
 IZ4  plan-3  C27  0.020
 IZ4  plan-3  H17  0.020
 IZ4  plan-4  C22  0.020
 IZ4  plan-4  C23  0.020
 IZ4  plan-4  C4   0.020
 IZ4  plan-4  N11  0.020
 IZ4  plan-4  C25  0.020
 IZ4  plan-4  N13  0.020
 IZ4  plan-4  HA   0.020
 IZ4  plan-5  C2   0.020
 IZ4  plan-5  C3   0.020
 IZ4  plan-5  N4   0.020
 IZ4  plan-5  S5   0.020
 IZ4  plan-5  O9   0.020
 IZ4  plan-5  H4   0.020

