# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:07:39 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 2-(4-{[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-1-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(OC)ccc1C2=N[C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)cc4)c5ccc(Br)cc5
#
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
 IMZ  IMZ  2-(4-{[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-1-yl)ethanol  ligand  75  41  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IMZ
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
 IMZ  C4    C   CR15  0  -0.194  -0.3905  -0.9520  -2.3641
 IMZ  C40   C   CR6   0   0.111  -1.8227  -1.2424  -1.9957
 IMZ  C45   C   CR16  0  -0.272  -2.8442  -0.4734  -2.5440
 IMZ  C44   C   CR16  0  -0.213  -4.1664  -0.6717  -2.1811
 IMZ  C41   C   CR16  0  -0.313  -2.1537  -2.2382  -1.0861
 IMZ  C42   C   CR16  0  -0.214  -3.4730  -2.4567  -0.7134
 IMZ  C43   C   CR6   0  -0.120  -4.4690  -1.6653  -1.2611
 IMZ  BR43  BR  BR    0  -0.056  -6.2681  -1.9455  -0.7531
 IMZ  N3    N   N     0  -0.417   0.4934  -2.0481  -2.0206
 IMZ  C2    C   CR5   0   0.482   1.3977  -1.6161  -1.2422
 IMZ  C20   C   CR6   0  -0.115   2.4909  -2.4471  -0.7099
 IMZ  C26   C   CR6   0   0.424   2.2330  -3.4283   0.2583
 IMZ  O26   O   O2    0  -0.458   0.9597  -3.5425   0.6571
 IMZ  C27   C   CH2   0  -0.189   0.6314  -4.4405   1.7084
 IMZ  C28   C   CH3   0  -0.688  -0.8575  -4.3563   1.9454
 IMZ  C25   C   CR16  0  -0.494   3.2753  -4.1967   0.7528
 IMZ  C21   C   CR16  0  -0.244   3.7881  -2.2538  -1.1439
 IMZ  C22   C   CR16  0  -0.409   4.8445  -3.0209  -0.6662
 IMZ  C23   C   CR6   0   0.409   4.5797  -3.9962   0.2883
 IMZ  O23   O   O2    0  -0.469   5.5123  -4.7983   0.8294
 IMZ  C24   C   CH3   0  -0.438   6.8546  -4.6583   0.4055
 IMZ  N1    N   NR5   0  -0.581   1.3738  -0.2551  -0.9857
 IMZ  C10   C   C     0   0.697   1.9480   0.3095   0.1648
 IMZ  O10   O   O     0  -0.471   2.0856  -0.3380   1.1866
 IMZ  N10   N   NT    0  -0.457   2.2775   1.6113   0.0404
 IMZ  C15   C   CH2   0  -0.312   2.6095   2.3985   1.2124
 IMZ  C14   C   CH2   0  -0.281   4.0743   2.7928   1.1980
 IMZ  N13   N   NT    0  -0.418   4.3859   3.5169  -0.0202
 IMZ  C13   C   CH2   0  -0.294   5.7538   4.0006  -0.0130
 IMZ  C16   C   CH2   0  -0.172   6.0408   5.0767  -1.0393
 IMZ  O17   O   OH1   0  -0.670   5.2272   6.1983  -0.7837
 IMZ  C11   C   CH2   0  -0.328   2.6301   2.2716  -1.2026
 IMZ  C12   C   CH2   0  -0.273   4.0925   2.6922  -1.1742
 IMZ  C5    C   CR15  0  -0.170   0.2174   0.3324  -1.6708
 IMZ  C50   C   CR6   0   0.144  -0.6977   1.0730  -0.7375
 IMZ  C51   C   CR16  0  -0.311  -1.1639   2.3312  -1.0917
 IMZ  C52   C   CR16  0  -0.214  -2.0478   3.0268  -0.2782
 IMZ  C55   C   CR16  0  -0.262  -1.1249   0.5134   0.4644
 IMZ  C54   C   CR16  0  -0.210  -2.0028   1.1927   1.2918
 IMZ  C53   C   CR6   0  -0.123  -2.4604   2.4462   0.9091
 IMZ  BR53  BR  BR    0  -0.051  -3.6649   3.3749   2.0306
 IMZ  H4    H   HCR5  0   0.280  -0.3482  -0.7941  -3.4453
 IMZ  H45   H   HCR6  0   0.258  -2.6154   0.3023  -3.2652
 IMZ  H44   H   HCR6  0   0.276  -4.9420  -0.0561  -2.6164
 IMZ  H41   H   HCR6  0   0.275  -1.3766  -2.8511  -0.6485
 IMZ  H42   H   HCR6  0   0.272  -3.7076  -3.2375  -0.0017
 IMZ  H271  H   HCH2  0   0.227   1.1815  -4.1701   2.6158
 IMZ  H272  H   HCH2  0   0.226   0.9162  -5.4626   1.4393
 IMZ  H281  H   HCH3  0   0.235  -1.4192  -4.6897   1.0722
 IMZ  H282  H   HCH3  0   0.246  -1.1283  -5.0016   2.7805
 IMZ  H283  H   HCH3  0   0.235  -1.1649  -3.3393   2.1903
 IMZ  H25   H   HCR6  0   0.285   3.1122  -4.9551   1.5071
 IMZ  H21   H   HCR6  0   0.260   3.9903  -1.4873  -1.8823
 IMZ  H22   H   HCR6  0   0.278   5.8410  -2.8418  -1.0431
 IMZ  H241  H   HCH3  0   0.261   7.4298  -5.3999   0.9538
 IMZ  H242  H   HCH3  0   0.230   6.9661  -4.8472  -0.6651
 IMZ  H243  H   HCH3  0   0.230   7.2524  -3.6657   0.6310
 IMZ  H151  H   HCH2  0   0.244   1.9901   3.3005   1.2014
 IMZ  H152  H   HCH2  0   0.265   2.3741   1.8407   2.1145
 IMZ  H141  H   HCH2  0   0.245   4.2758   3.4354   2.0578
 IMZ  H142  H   HCH2  0   0.199   4.6937   1.8860   1.3115
 IMZ  H131  H   HCH2  0   0.235   5.9604   4.4093   0.9801
 IMZ  H132  H   HCH2  0   0.200   6.4810   3.1856  -0.1673
 IMZ  H161  H   HCH2  0   0.205   7.1081   5.3211  -0.9606
 IMZ  H162  H   HCH2  0   0.197   5.8895   4.6936  -2.0568
 IMZ  H17   H   HOH1  0   0.453   5.4642   6.8860  -1.4120
 IMZ  H111  H   HCH2  0   0.272   2.4860   1.6040  -2.0473
 IMZ  H112  H   HCH2  0   0.244   1.9896   3.1469  -1.3453
 IMZ  H121  H   HCH2  0   0.251   4.2984   3.2433  -2.0928
 IMZ  H122  H   HCH2  0   0.195   4.7219   1.7838  -1.1917
 IMZ  H5    H   HCR5  0   0.279   0.5436   1.0191  -2.4539
 IMZ  H51   H   HCR6  0   0.263  -0.8393   2.7855  -2.0205
 IMZ  H52   H   HCR6  0   0.278  -2.3977   4.0063  -0.5747
 IMZ  H55   H   HCR6  0   0.260  -0.7801  -0.4663   0.7703
 IMZ  H54   H   HCR6  0   0.278  -2.3248   0.7399   2.2199

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
 IMZ  C4   C40   single    1.507  0.020  1.507
 IMZ  C4   N3    single    1.449  0.020  1.449
 IMZ  C4   C5    single    1.581  0.020  1.581
 IMZ  C4   H4    single    0.970  0.020  1.090
 IMZ  C40  C45   aromatic  1.391  0.020  1.391
 IMZ  C40  C41   aromatic  1.389  0.020  1.389
 IMZ  C45  C44   aromatic  1.385  0.020  1.385
 IMZ  C45  H45   single    0.930  0.020  1.080
 IMZ  C44  C43   aromatic  1.388  0.020  1.388
 IMZ  C44  H44   single    0.930  0.020  1.080
 IMZ  C41  C42   aromatic  1.388  0.020  1.388
 IMZ  C41  H41   single    0.930  0.020  1.080
 IMZ  C42  C43   aromatic  1.385  0.020  1.385
 IMZ  C42  H42   single    0.930  0.020  1.080
 IMZ  C43  BR43  single    1.890  0.020  1.890
 IMZ  N3   C2    double    1.269  0.020  1.269
 IMZ  C2   C20   single    1.473  0.020  1.473
 IMZ  C2   N1    single    1.385  0.020  1.385
 IMZ  C20  C26   aromatic  1.402  0.020  1.402
 IMZ  C20  C21   aromatic  1.382  0.020  1.382
 IMZ  C26  O26   single    1.339  0.020  1.339
 IMZ  C26  C25   aromatic  1.386  0.020  1.386
 IMZ  O26  C27   single    1.421  0.020  1.421
 IMZ  C27  C28   single    1.510  0.020  1.510
 IMZ  C27  H271  single    0.970  0.020  1.090
 IMZ  C27  H272  single    0.970  0.020  1.090
 IMZ  C28  H281  single    0.970  0.020  1.090
 IMZ  C28  H282  single    0.970  0.020  1.090
 IMZ  C28  H283  single    0.970  0.020  1.090
 IMZ  C25  C23   aromatic  1.399  0.020  1.399
 IMZ  C25  H25   single    0.930  0.020  1.080
 IMZ  C21  C22   aromatic  1.390  0.020  1.390
 IMZ  C21  H21   single    0.930  0.020  1.080
 IMZ  C22  C23   aromatic  1.390  0.020  1.390
 IMZ  C22  H22   single    0.930  0.020  1.080
 IMZ  C23  O23   single    1.344  0.020  1.344
 IMZ  O23  C24   single    1.415  0.020  1.415
 IMZ  C24  H241  single    0.970  0.020  1.090
 IMZ  C24  H242  single    0.970  0.020  1.090
 IMZ  C24  H243  single    0.970  0.020  1.090
 IMZ  N1   C10   single    1.404  0.020  1.404
 IMZ  N1   C5    single    1.467  0.020  1.467
 IMZ  C10  O10   double    1.217  0.020  1.217
 IMZ  C10  N10   single    1.349  0.020  1.349
 IMZ  N10  C15   single    1.450  0.020  1.450
 IMZ  N10  C11   single    1.451  0.020  1.451
 IMZ  C15  C14   single    1.517  0.020  1.517
 IMZ  C15  H151  single    0.970  0.020  1.090
 IMZ  C15  H152  single    0.970  0.020  1.090
 IMZ  C14  N13   single    1.451  0.020  1.451
 IMZ  C14  H141  single    0.970  0.020  1.090
 IMZ  C14  H142  single    0.970  0.020  1.090
 IMZ  N13  C13   single    1.451  0.020  1.451
 IMZ  N13  C12   single    1.448  0.020  1.448
 IMZ  C13  C16   single    1.515  0.020  1.515
 IMZ  C13  H131  single    0.970  0.020  1.090
 IMZ  C13  H132  single    0.970  0.020  1.090
 IMZ  C16  O17   single    1.409  0.020  1.409
 IMZ  C16  H161  single    0.970  0.020  1.090
 IMZ  C16  H162  single    0.970  0.020  1.090
 IMZ  O17  H17   single    0.850  0.020  0.980
 IMZ  C11  C12   single    1.522  0.020  1.522
 IMZ  C11  H111  single    0.970  0.020  1.090
 IMZ  C11  H112  single    0.970  0.020  1.090
 IMZ  C12  H121  single    0.970  0.020  1.090
 IMZ  C12  H122  single    0.970  0.020  1.090
 IMZ  C5   C50   single    1.502  0.020  1.502
 IMZ  C5   H5    single    0.970  0.020  1.090
 IMZ  C50  C51   aromatic  1.388  0.020  1.388
 IMZ  C50  C55   aromatic  1.393  0.020  1.393
 IMZ  C51  C52   aromatic  1.388  0.020  1.388
 IMZ  C51  H51   single    0.930  0.020  1.080
 IMZ  C52  C53   aromatic  1.384  0.020  1.384
 IMZ  C52  H52   single    0.930  0.020  1.080
 IMZ  C55  C54   aromatic  1.384  0.020  1.384
 IMZ  C55  H55   single    0.930  0.020  1.080
 IMZ  C54  C53   aromatic  1.388  0.020  1.388
 IMZ  C54  H54   single    0.930  0.020  1.080
 IMZ  C53  BR53  single    1.890  0.020  1.890

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
 IMZ  H4    C4   C5    107.54  3.000
 IMZ  H4    C4   N3    108.66  3.000
 IMZ  C5    C4   N3    106.02  3.000
 IMZ  H4    C4   C40   107.84  3.000
 IMZ  C5    C4   C40   114.50  3.000
 IMZ  N3    C4   C40   112.08  3.000
 IMZ  C41   C40  C45   118.65  3.000
 IMZ  C41   C40  C4    121.66  3.000
 IMZ  C45   C40  C4    119.66  3.000
 IMZ  H45   C45  C44   118.57  3.000
 IMZ  H45   C45  C40   120.20  3.000
 IMZ  C44   C45  C40   121.22  3.000
 IMZ  H44   C44  C43   121.20  3.000
 IMZ  H44   C44  C45   119.83  3.000
 IMZ  C43   C44  C45   118.97  3.000
 IMZ  H41   C41  C42   118.99  3.000
 IMZ  H41   C41  C40   119.99  3.000
 IMZ  C42   C41  C40   121.02  3.000
 IMZ  H42   C42  C43   121.09  3.000
 IMZ  H42   C42  C41   119.75  3.000
 IMZ  C43   C42  C41   119.16  3.000
 IMZ  BR43  C43  C42   119.57  3.000
 IMZ  BR43  C43  C44   119.46  3.000
 IMZ  C42   C43  C44   120.97  3.000
 IMZ  C2    N3   C4    108.81  3.000
 IMZ  N1    C2   C20   120.02  3.000
 IMZ  N1    C2   N3    115.84  3.000
 IMZ  C20   C2   N3    123.96  3.000
 IMZ  C21   C20  C26   119.17  3.000
 IMZ  C21   C20  C2    120.30  3.000
 IMZ  C26   C20  C2    120.52  3.000
 IMZ  C25   C26  O26   124.15  3.000
 IMZ  C25   C26  C20   119.73  3.000
 IMZ  O26   C26  C20   116.11  3.000
 IMZ  C27   O26  C26   119.60  3.000
 IMZ  H272  C27  H271  107.67  3.000
 IMZ  H272  C27  C28   110.32  3.000
 IMZ  H271  C27  C28   110.58  3.000
 IMZ  H272  C27  O26   110.37  3.000
 IMZ  H271  C27  O26   109.93  3.000
 IMZ  C28   C27  O26   107.98  3.000
 IMZ  H283  C28  H282  108.07  3.000
 IMZ  H283  C28  H281  108.65  3.000
 IMZ  H282  C28  H281  107.73  3.000
 IMZ  H283  C28  C27   111.43  3.000
 IMZ  H282  C28  C27   109.41  3.000
 IMZ  H281  C28  C27   111.42  3.000
 IMZ  H25   C25  C23   118.19  3.000
 IMZ  H25   C25  C26   121.60  3.000
 IMZ  C23   C25  C26   120.21  3.000
 IMZ  H21   C21  C22   118.87  3.000
 IMZ  H21   C21  C20   119.23  3.000
 IMZ  C22   C21  C20   121.90  3.000
 IMZ  H22   C22  C23   122.11  3.000
 IMZ  H22   C22  C21   119.31  3.000
 IMZ  C23   C22  C21   118.58  3.000
 IMZ  O23   C23  C22   124.27  3.000
 IMZ  O23   C23  C25   115.33  3.000
 IMZ  C22   C23  C25   120.41  3.000
 IMZ  C24   O23  C23   118.61  3.000
 IMZ  H243  C24  H242  108.78  3.000
 IMZ  H243  C24  H241  108.84  3.000
 IMZ  H242  C24  H241  108.80  3.000
 IMZ  H243  C24  O23   111.93  3.000
 IMZ  H242  C24  O23   111.92  3.000
 IMZ  H241  C24  O23   106.47  3.000
 IMZ  C5    N1   C10   122.95  3.000
 IMZ  C5    N1   C2    108.70  3.000
 IMZ  C10   N1   C2    122.66  3.000
 IMZ  N10   C10  O10   124.27  3.000
 IMZ  N10   C10  N1    114.36  3.000
 IMZ  O10   C10  N1    121.33  3.000
 IMZ  C11   N10  C15   112.93  3.000
 IMZ  C11   N10  C10   125.29  3.000
 IMZ  C15   N10  C10   120.36  3.000
 IMZ  H152  C15  H151  107.99  3.000
 IMZ  H152  C15  C14   110.52  3.000
 IMZ  H151  C15  C14   109.40  3.000
 IMZ  H152  C15  N10   110.04  3.000
 IMZ  H151  C15  N10   108.04  3.000
 IMZ  C14   C15  N10   110.76  3.000
 IMZ  H142  C14  H141  107.38  3.000
 IMZ  H142  C14  N13   112.07  3.000
 IMZ  H141  C14  N13   109.13  3.000
 IMZ  H142  C14  C15   109.10  3.000
 IMZ  H141  C14  C15   108.88  3.000
 IMZ  N13   C14  C15   110.19  3.000
 IMZ  C12   N13  C13   112.63  3.000
 IMZ  C12   N13  C14   109.95  3.000
 IMZ  C13   N13  C14   111.39  3.000
 IMZ  H132  C13  H131  106.18  3.000
 IMZ  H132  C13  C16   107.77  3.000
 IMZ  H131  C13  C16   108.30  3.000
 IMZ  H132  C13  N13   111.99  3.000
 IMZ  H131  C13  N13   107.89  3.000
 IMZ  C16   C13  N13   114.34  3.000
 IMZ  H162  C16  H161  106.15  3.000
 IMZ  H162  C16  O17   111.49  3.000
 IMZ  H161  C16  O17   111.80  3.000
 IMZ  H162  C16  C13   110.73  3.000
 IMZ  H161  C16  C13   107.09  3.000
 IMZ  O17   C16  C13   109.46  3.000
 IMZ  H17   O17  C16   107.97  3.000
 IMZ  H112  C11  H111  108.22  3.000
 IMZ  H112  C11  C12   110.12  3.000
 IMZ  H111  C11  C12   108.17  3.000
 IMZ  H112  C11  N10   109.49  3.000
 IMZ  H111  C11  N10   110.74  3.000
 IMZ  C12   C11  N10   110.07  3.000
 IMZ  H122  C12  H121  107.12  3.000
 IMZ  H122  C12  C11   108.65  3.000
 IMZ  H121  C12  C11   107.77  3.000
 IMZ  H122  C12  N13   111.42  3.000
 IMZ  H121  C12  N13   110.18  3.000
 IMZ  C11   C12  N13   111.52  3.000
 IMZ  H5    C5   C50   108.52  3.000
 IMZ  H5    C5   N1    110.58  3.000
 IMZ  C50   C5   N1    112.80  3.000
 IMZ  H5    C5   C4    108.14  3.000
 IMZ  C50   C5   C4    116.02  3.000
 IMZ  N1    C5   C4    100.51  3.000
 IMZ  C55   C50  C51   118.78  3.000
 IMZ  C55   C50  C5    121.65  3.000
 IMZ  C51   C50  C5    119.54  3.000
 IMZ  H51   C51  C52   118.88  3.000
 IMZ  H51   C51  C50   119.88  3.000
 IMZ  C52   C51  C50   121.24  3.000
 IMZ  H52   C52  C53   121.23  3.000
 IMZ  H52   C52  C51   119.95  3.000
 IMZ  C53   C52  C51   118.82  3.000
 IMZ  H55   C55  C54   118.49  3.000
 IMZ  H55   C55  C50   120.64  3.000
 IMZ  C54   C55  C50   120.87  3.000
 IMZ  H54   C54  C53   121.09  3.000
 IMZ  H54   C54  C55   119.75  3.000
 IMZ  C53   C54  C55   119.16  3.000
 IMZ  BR53  C53  C54   119.36  3.000
 IMZ  BR53  C53  C52   119.52  3.000
 IMZ  C54   C53  C52   121.12  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
 IMZ  CONST_01  C43   C44  C45  C40     0.00   0.0  0
 IMZ  CONST_02  C43   C42  C41  C40     0.00   0.0  0
 IMZ  CONST_03  C42   C41  C40  C45     0.00   0.0  0
 IMZ  CONST_04  C42   C43  C44  C45     0.00   0.0  0
 IMZ  CONST_05  C41   C40  C45  C44     0.00   0.0  0
 IMZ  CONST_06  C41   C42  C43  C44     0.00   0.0  0
 IMZ  CONST_07  C23   C25  C26  C20     0.00   0.0  0
 IMZ  CONST_08  C23   C22  C21  C20     0.00   0.0  0
 IMZ  CONST_09  C22   C21  C20  C26     0.00   0.0  0
 IMZ  CONST_10  C22   C23  C25  C26     0.00   0.0  0
 IMZ  CONST_11  C21   C20  C26  C25     0.00   0.0  0
 IMZ  CONST_12  C21   C22  C23  C25     0.00   0.0  0
 IMZ  CONST_13  C53   C52  C51  C50     0.00   0.0  0
 IMZ  CONST_14  C53   C54  C55  C50     0.00   0.0  0
 IMZ  CONST_15  C54   C55  C50  C51     0.00   0.0  0
 IMZ  CONST_16  C54   C53  C52  C51     0.00   0.0  0
 IMZ  CONST_17  C55   C50  C51  C52     0.00   0.0  0
 IMZ  CONST_18  C55   C54  C53  C52     0.00   0.0  0
 IMZ  CONST_19  C44   C45  C40  C4    180.00   0.0  0
 IMZ  CONST_20  C42   C41  C40  C4    180.00   0.0  0
 IMZ  CONST_21  C25   C26  C20  C2    180.00   0.0  0
 IMZ  CONST_22  C22   C21  C20  C2    180.00   0.0  0
 IMZ  CONST_23  C52   C51  C50  C5    180.00   0.0  0
 IMZ  CONST_24  C54   C55  C50  C5    180.00   0.0  0
 IMZ  CONST_25  C20   C2   N3   C4    180.00   0.0  0
 IMZ  CONST_26  N1    C2   N3   C4      0.00   0.0  0
 IMZ  CONST_27  C5    N1   C2   N3      0.00   0.0  0
 IMZ  CONST_28  C5    N1   C2   C20   180.00   0.0  0
 IMZ  CONST_29  BR43  C43  C44  C45   180.00   0.0  0
 IMZ  CONST_30  BR43  C43  C42  C41   180.00   0.0  0
 IMZ  CONST_31  O26   C26  C20  C2      0.00   0.0  0
 IMZ  CONST_32  O23   C23  C25  C26   180.00   0.0  0
 IMZ  CONST_33  C21   C20  C26  O26   180.00   0.0  0
 IMZ  CONST_34  C23   C25  C26  O26   180.00   0.0  0
 IMZ  CONST_35  O23   C23  C22  C21   180.00   0.0  0
 IMZ  CONST_36  BR53  C53  C52  C51   180.00   0.0  0
 IMZ  CONST_37  BR53  C53  C54  C55   180.00   0.0  0
 IMZ  CONST_41  C15   N10  C10  N1    180.00   0.0  0
 IMZ  CONST_44  H45   C45  C40  C4      0.00   0.0  0
 IMZ  CONST_45  H41   C41  C40  C4      0.00   0.0  0
 IMZ  CONST_46  H44   C44  C45  C40   180.00   0.0  0
 IMZ  CONST_47  H42   C42  C41  C40   180.00   0.0  0
 IMZ  CONST_48  H21   C21  C20  C2      0.00   0.0  0
 IMZ  CONST_49  H25   C25  C26  C20   180.00   0.0  0
 IMZ  CONST_50  H22   C22  C21  C20   180.00   0.0  0
 IMZ  CONST_51  H51   C51  C50  C5      0.00   0.0  0
 IMZ  CONST_52  H55   C55  C50  C5      0.00   0.0  0
 IMZ  CONST_53  H52   C52  C51  C50   180.00   0.0  0
 IMZ  CONST_54  H54   C54  C55  C50   180.00   0.0  0
 IMZ  CONST_57  C15   N10  C10  O10     0.00   0.0  0
 IMZ  Var_01    C26   C20  C2   N3    -71.28  30.0  2
 IMZ  Var_02    N13   C14  C15  N10    56.79  30.0  1
 IMZ  Var_03    N13   C12  C11  N10   -55.09  30.0  1
 IMZ  Var_04    C12   C11  N10  C15    53.15  30.0  1
 IMZ  Var_05    C12   N13  C14  C15   -59.05  30.0  1
 IMZ  Var_06    C11   N10  C15  C14   -54.57  30.0  1
 IMZ  Var_07    C11   C12  N13  C14    58.74  30.0  1
 IMZ  Var_08    C25   C26  O26  C27     4.02  30.0  1
 IMZ  Var_09    C16   C13  N13  C14  -163.61  30.0  3
 IMZ  Var_10    C28   C27  O26  C26   179.77  30.0  3
 IMZ  Var_11    O17   C16  C13  N13    61.07  30.0  3
 IMZ  Var_12    H241  C24  O23  C23  -179.41  30.0  3
 IMZ  Var_13    H281  C28  C27  O26    63.66  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
 IMZ  chir_01  C4  C40  N3  C5   positiv
 IMZ  chir_02  C5  N1   C4  C50  negativ

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
 IMZ  plan-1  C4    0.020
 IMZ  plan-1  C40   0.020
 IMZ  plan-1  C45   0.020
 IMZ  plan-1  C44   0.020
 IMZ  plan-1  C41   0.020
 IMZ  plan-1  C42   0.020
 IMZ  plan-1  C43   0.020
 IMZ  plan-1  BR43  0.020
 IMZ  plan-1  H45   0.020
 IMZ  plan-1  H44   0.020
 IMZ  plan-1  H41   0.020
 IMZ  plan-1  H42   0.020
 IMZ  plan-2  C2    0.020
 IMZ  plan-2  C20   0.020
 IMZ  plan-2  C26   0.020
 IMZ  plan-2  O26   0.020
 IMZ  plan-2  C25   0.020
 IMZ  plan-2  C21   0.020
 IMZ  plan-2  C22   0.020
 IMZ  plan-2  C23   0.020
 IMZ  plan-2  O23   0.020
 IMZ  plan-2  H25   0.020
 IMZ  plan-2  H21   0.020
 IMZ  plan-2  H22   0.020
 IMZ  plan-3  C4    0.020
 IMZ  plan-3  N3    0.020
 IMZ  plan-3  C2    0.020
 IMZ  plan-3  C20   0.020
 IMZ  plan-3  N1    0.020
 IMZ  plan-3  C10   0.020
 IMZ  plan-3  O10   0.020
 IMZ  plan-3  N10   0.020
 IMZ  plan-3  C15   0.020
 IMZ  plan-3  C11   0.020
 IMZ  plan-3  C5    0.020
 IMZ  plan-4  C5    0.020
 IMZ  plan-4  C50   0.020
 IMZ  plan-4  C51   0.020
 IMZ  plan-4  C52   0.020
 IMZ  plan-4  C55   0.020
 IMZ  plan-4  C54   0.020
 IMZ  plan-4  C53   0.020
 IMZ  plan-4  BR53  0.020
 IMZ  plan-4  H51   0.020
 IMZ  plan-4  H52   0.020
 IMZ  plan-4  H55   0.020
 IMZ  plan-4  H54   0.020

