# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:58:05 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (1R,2S)-4-(dimethylamino)-1-(6-iodo-2-methoxyquinolin-3-yl)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc2ccc(I)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45
#
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
 IBQ  IBQ  (1R,2S)-4-(dimethylamino)-1-(6-iodo-2-methoxyquinolin-3-yl)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol  ligand  68  37  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IBQ
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
 IBQ  I01   I  I     0   0.056  -6.3058  -0.9998  -0.0128
 IBQ  O02   O  OH1   0  -0.659   1.1986  -0.3353   1.9328
 IBQ  N04   N  NT    0  -0.410   1.7616  -4.2684   0.3653
 IBQ  N05   N  N     0  -0.498  -1.1462   1.1207  -2.8185
 IBQ  C06   C  CT    0   0.185   1.9415  -0.4401   0.7386
 IBQ  C07   C  CH1   0  -0.434   1.5527   0.7301  -0.2300
 IBQ  C09   C  CR6   0   0.089   3.4503  -0.3483   1.0395
 IBQ  C10   C  CR6   0   0.002   0.1745   0.6434  -0.8418
 IBQ  C12   C  CR6   0   0.159   1.7687   2.0788   0.4327
 IBQ  C13   C  CR66  0   0.123   4.4677  -0.4735   0.0345
 IBQ  C14   C  CR16  0  -0.333   3.8450  -0.1288   2.3358
 IBQ  C15   C  CR16  0  -0.255  -0.9444   0.1935  -0.2071
 IBQ  C16   C  CR66  0   0.098   5.8331  -0.3114   0.4133
 IBQ  C17   C  CR6   0   0.485  -0.0150   1.1201  -2.1847
 IBQ  C19   C  CR16  0  -0.284   2.9859   2.7385   0.2659
 IBQ  C18   C  CR16  0  -0.328   0.8000   2.6737   1.2395
 IBQ  C20   C  CR16  0  -0.236   5.1951   0.0216   2.7046
 IBQ  C21   C  CR16  0  -0.359   4.2204  -0.7632  -1.3332
 IBQ  C22   C  CR66  0   0.087  -2.1998   0.1757  -0.8652
 IBQ  C23   C  CR16  0  -0.332   6.1732  -0.0554   1.7609
 IBQ  C24   C  CR66  0   0.210  -2.2507   0.6530  -2.1903
 IBQ  C26   C  CH3   0  -0.520   2.6673  -5.3346   0.7362
 IBQ  C25   C  CH3   0  -0.526   0.4128  -4.5856   0.7841
 IBQ  C27   C  CR16  0  -0.305   6.8586  -0.4186  -0.5556
 IBQ  C29   C  CR16  0  -0.244   3.2368   3.9469   0.8970
 IBQ  C28   C  CR16  0  -0.238   1.0505   3.8822   1.8790
 IBQ  C30   C  CR16  0  -0.248   5.2327  -0.8677  -2.2494
 IBQ  C31   C  CR16  0  -0.267   2.2698   4.5216   1.7124
 IBQ  C32   C  CR16  0  -0.264   6.5727  -0.6882  -1.8638
 IBQ  C33   C  CR16  0  -0.289  -3.3695  -0.2990  -0.2394
 IBQ  C34   C  CR16  0  -0.283  -3.4845   0.6443  -2.8703
 IBQ  C35   C  CR6   0  -0.234  -4.5515  -0.2930  -0.9320
 IBQ  C36   C  CR16  0  -0.234  -4.6189   0.1799  -2.2552
 IBQ  C37   C  CH3   0  -0.414   0.9590   2.0580  -4.1225
 IBQ  H02   H  HOH1  0   0.457   1.3166   0.5463   2.3079
 IBQ  H371  H  HCH3  0   0.249   1.9548   2.3867  -4.4069
 IBQ  H372  H  HCH3  0   0.232   0.6302   1.2666  -4.7965
 IBQ  H373  H  HCH3  0   0.233   0.2632   2.8936  -4.1981
 IBQ  H111  H  HCH2  0   0.200   2.0787  -2.9074   1.9664
 IBQ  H112  H  HCH2  0   0.232   3.3011  -2.9378   0.7077
 IBQ  H251  H  HCH3  0   0.232  -0.2922  -3.8245   0.4507
 IBQ  H252  H  HCH3  0   0.234   0.0999  -5.5310   0.3390
 IBQ  H253  H  HCH3  0   0.191   0.3118  -4.6799   1.8772
 IBQ  H261  H  HCH3  0   0.190   2.7431  -5.4847   1.8248
 IBQ  H262  H  HCH3  0   0.231   2.3340  -6.2763   0.2971
 IBQ  H263  H  HCH3  0   0.232   3.6698  -5.1286   0.3581
 IBQ  H07   H  HCH1  0   0.289   2.2606   0.6933  -1.0548
 IBQ  H081  H  HCH2  0   0.254   0.4714  -1.9072   0.2431
 IBQ  H082  H  HCH2  0   0.241   1.7766  -1.8812  -0.8986
 IBQ  H14   H  HCR6  0   0.248   3.1116  -0.0736   3.1263
 IBQ  H15   H  HCR6  0   0.282  -0.8930  -0.1609   0.8136
 IBQ  H18   H  HCR6  0   0.268  -0.1728   2.2132   1.3619
 IBQ  H19   H  HCR6  0   0.249   3.7452   2.3019  -0.3714
 IBQ  H21   H  HCR6  0   0.243   3.2160  -0.9247  -1.6900
 IBQ  H20   H  HCR6  0   0.256   5.4421   0.2024   3.7425
 IBQ  H23   H  HCR6  0   0.255   7.2160   0.0684   2.0266
 IBQ  H27   H  HCR6  0   0.256   7.8850  -0.2851  -0.2356
 IBQ  H28   H  HCR6  0   0.258   0.2849   4.3254   2.5024
 IBQ  H29   H  HCR6  0   0.256   4.1882   4.4414   0.7498
 IBQ  H30   H  HCR6  0   0.260   4.9935  -1.0928  -3.2804
 IBQ  H33   H  HCR6  0   0.281  -3.3092  -0.6608   0.7794
 IBQ  H34   H  HCR6  0   0.270  -3.5271   1.0109  -3.8878
 IBQ  H32   H  HCR6  0   0.259   7.3651  -0.7689  -2.5958
 IBQ  H31   H  HCR6  0   0.257   2.4630   5.4654   2.2054
 IBQ  H36   H  HCR6  0   0.281  -5.5572   0.1828  -2.7929
 IBQ  O03   O  O2    0  -0.460   1.0731   1.5915  -2.7851
 IBQ  C08   C  CH2   0  -0.460   1.5546  -1.8165   0.1666
 IBQ  C11   C  CH2   0  -0.257   2.2231  -2.9889   0.8760

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
 IBQ  I01  C35   single    2.103  0.020  2.103
 IBQ  O02  C06   single    1.410  0.020  1.410
 IBQ  O03  C17   single    1.329  0.020  1.329
 IBQ  O03  C37   single    1.421  0.020  1.421
 IBQ  N04  C11   single    1.453  0.020  1.453
 IBQ  N04  C25   single    1.448  0.020  1.448
 IBQ  N04  C26   single    1.447  0.020  1.447
 IBQ  N05  C17   aromatic  1.297  0.020  1.297
 IBQ  N05  C24   aromatic  1.354  0.020  1.354
 IBQ  C06  C07   single    1.568  0.020  1.568
 IBQ  C06  C08   single    1.540  0.020  1.540
 IBQ  C06  C09   single    1.541  0.020  1.541
 IBQ  C07  C10   single    1.510  0.020  1.510
 IBQ  C07  C12   single    1.518  0.020  1.518
 IBQ  C08  C11   single    1.525  0.020  1.525
 IBQ  C09  C13   aromatic  1.436  0.020  1.436
 IBQ  C09  C14   aromatic  1.373  0.020  1.373
 IBQ  C10  C15   aromatic  1.363  0.020  1.363
 IBQ  C10  C17   aromatic  1.438  0.020  1.438
 IBQ  C12  C18   aromatic  1.394  0.020  1.394
 IBQ  C12  C19   aromatic  1.394  0.020  1.394
 IBQ  C13  C16   aromatic  1.426  0.020  1.426
 IBQ  C13  C21   aromatic  1.420  0.020  1.420
 IBQ  C14  C20   aromatic  1.408  0.020  1.408
 IBQ  C15  C22   aromatic  1.418  0.020  1.418
 IBQ  C16  C23   aromatic  1.413  0.020  1.413
 IBQ  C16  C27   aromatic  1.415  0.020  1.415
 IBQ  C18  C28   aromatic  1.390  0.020  1.390
 IBQ  C19  C29   aromatic  1.386  0.020  1.386
 IBQ  C20  C23   aromatic  1.361  0.020  1.361
 IBQ  C21  C30   aromatic  1.369  0.020  1.369
 IBQ  C22  C24   aromatic  1.409  0.020  1.409
 IBQ  C22  C33   aromatic  1.409  0.020  1.409
 IBQ  C24  C34   aromatic  1.409  0.020  1.409
 IBQ  C27  C32   aromatic  1.366  0.020  1.366
 IBQ  C28  C31   aromatic  1.387  0.020  1.387
 IBQ  C29  C31   aromatic  1.389  0.020  1.389
 IBQ  C30  C32   aromatic  1.406  0.020  1.406
 IBQ  C33  C35   aromatic  1.370  0.020  1.370
 IBQ  C34  C36   aromatic  1.372  0.020  1.372
 IBQ  C35  C36   aromatic  1.407  0.020  1.407
 IBQ  O02  H02   single    0.850  0.020  0.980
 IBQ  C37  H371  single    0.970  0.020  1.090
 IBQ  C37  H372  single    0.970  0.020  1.090
 IBQ  C37  H373  single    0.970  0.020  1.090
 IBQ  C11  H111  single    0.970  0.020  1.090
 IBQ  C11  H112  single    0.970  0.020  1.090
 IBQ  C25  H251  single    0.970  0.020  1.090
 IBQ  C25  H252  single    0.970  0.020  1.090
 IBQ  C25  H253  single    0.970  0.020  1.090
 IBQ  C26  H261  single    0.970  0.020  1.090
 IBQ  C26  H262  single    0.970  0.020  1.090
 IBQ  C26  H263  single    0.970  0.020  1.090
 IBQ  C07  H07   single    0.970  0.020  1.090
 IBQ  C08  H081  single    0.970  0.020  1.090
 IBQ  C08  H082  single    0.970  0.020  1.090
 IBQ  C14  H14   single    0.930  0.020  1.080
 IBQ  C15  H15   single    0.930  0.020  1.080
 IBQ  C18  H18   single    0.930  0.020  1.080
 IBQ  C19  H19   single    0.930  0.020  1.080
 IBQ  C21  H21   single    0.930  0.020  1.080
 IBQ  C20  H20   single    0.930  0.020  1.080
 IBQ  C23  H23   single    0.930  0.020  1.080
 IBQ  C27  H27   single    0.930  0.020  1.080
 IBQ  C28  H28   single    0.930  0.020  1.080
 IBQ  C29  H29   single    0.930  0.020  1.080
 IBQ  C30  H30   single    0.930  0.020  1.080
 IBQ  C33  H33   single    0.930  0.020  1.080
 IBQ  C34  H34   single    0.930  0.020  1.080
 IBQ  C32  H32   single    0.930  0.020  1.080
 IBQ  C31  H31   single    0.930  0.020  1.080
 IBQ  C36  H36   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
 IBQ  H02   O02  C06   109.42  3.000
 IBQ  C25   N04  C26   110.34  3.000
 IBQ  C26   N04  C11   111.10  3.000
 IBQ  C25   N04  C11   112.78  3.000
 IBQ  C24   N05  C17   118.99  3.000
 IBQ  C09   C06  C08   111.82  3.000
 IBQ  C09   C06  C07   108.60  3.000
 IBQ  C08   C06  C07   112.04  3.000
 IBQ  C09   C06  O02   110.24  3.000
 IBQ  C08   C06  O02   104.39  3.000
 IBQ  C07   C06  O02   109.69  3.000
 IBQ  H07   C07  C12   105.57  3.000
 IBQ  H07   C07  C10   106.55  3.000
 IBQ  C12   C07  C10   110.96  3.000
 IBQ  H07   C07  C06   106.37  3.000
 IBQ  C12   C07  C06   110.98  3.000
 IBQ  C10   C07  C06   115.70  3.000
 IBQ  C14   C09  C13   118.12  3.000
 IBQ  C14   C09  C06   118.39  3.000
 IBQ  C13   C09  C06   123.50  3.000
 IBQ  C17   C10  C15   115.87  3.000
 IBQ  C17   C10  C07   118.66  3.000
 IBQ  C15   C10  C07   125.41  3.000
 IBQ  C18   C12  C19   118.29  3.000
 IBQ  C19   C12  C07   119.49  3.000
 IBQ  C18   C12  C07   122.20  3.000
 IBQ  C21   C13  C16   116.47  3.000
 IBQ  C21   C13  C09   124.66  3.000
 IBQ  C16   C13  C09   118.86  3.000
 IBQ  H14   C14  C20   117.01  3.000
 IBQ  H14   C14  C09   120.28  3.000
 IBQ  C20   C14  C09   122.71  3.000
 IBQ  H15   C15  C22   118.43  3.000
 IBQ  H15   C15  C10   120.57  3.000
 IBQ  C22   C15  C10   121.00  3.000
 IBQ  C27   C16  C23   119.49  3.000
 IBQ  C27   C16  C13   120.23  3.000
 IBQ  C23   C16  C13   120.28  3.000
 IBQ  C10   C17  N05   124.87  3.000
 IBQ  C10   C17  O03   115.58  3.000
 IBQ  N05   C17  O03   119.55  3.000
 IBQ  H19   C19  C29   119.50  3.000
 IBQ  H19   C19  C12   119.44  3.000
 IBQ  C29   C19  C12   121.06  3.000
 IBQ  H18   C18  C28   118.65  3.000
 IBQ  H18   C18  C12   120.53  3.000
 IBQ  C28   C18  C12   120.81  3.000
 IBQ  H20   C20  C23   120.69  3.000
 IBQ  H20   C20  C14   119.22  3.000
 IBQ  C23   C20  C14   120.09  3.000
 IBQ  H21   C21  C30   117.12  3.000
 IBQ  H21   C21  C13   120.78  3.000
 IBQ  C30   C21  C13   122.10  3.000
 IBQ  C33   C22  C24   120.12  3.000
 IBQ  C33   C22  C15   122.22  3.000
 IBQ  C24   C22  C15   117.66  3.000
 IBQ  H23   C23  C20   121.00  3.000
 IBQ  H23   C23  C16   119.10  3.000
 IBQ  C20   C23  C16   119.90  3.000
 IBQ  C34   C24  C22   118.91  3.000
 IBQ  C34   C24  N05   119.51  3.000
 IBQ  C22   C24  N05   121.58  3.000
 IBQ  H263  C26  H262  107.71  3.000
 IBQ  H263  C26  H261  107.76  3.000
 IBQ  H262  C26  H261  107.52  3.000
 IBQ  H263  C26  N04   110.31  3.000
 IBQ  H262  C26  N04   109.97  3.000
 IBQ  H261  C26  N04   113.37  3.000
 IBQ  H253  C25  H252  107.72  3.000
 IBQ  H253  C25  H251  107.69  3.000
 IBQ  H252  C25  H251  107.16  3.000
 IBQ  H253  C25  N04   113.03  3.000
 IBQ  H252  C25  N04   109.83  3.000
 IBQ  H251  C25  N04   111.18  3.000
 IBQ  H27   C27  C32   120.37  3.000
 IBQ  H27   C27  C16   118.36  3.000
 IBQ  C32   C27  C16   121.27  3.000
 IBQ  H29   C29  C31   120.17  3.000
 IBQ  H29   C29  C19   119.70  3.000
 IBQ  C31   C29  C19   120.13  3.000
 IBQ  H28   C28  C31   120.15  3.000
 IBQ  H28   C28  C18   119.58  3.000
 IBQ  C31   C28  C18   120.26  3.000
 IBQ  H30   C30  C32   119.90  3.000
 IBQ  H30   C30  C21   119.34  3.000
 IBQ  C32   C30  C21   120.75  3.000
 IBQ  H31   C31  C28   120.28  3.000
 IBQ  H31   C31  C29   120.26  3.000
 IBQ  C28   C31  C29   119.45  3.000
 IBQ  H32   C32  C30   120.21  3.000
 IBQ  H32   C32  C27   120.62  3.000
 IBQ  C30   C32  C27   119.17  3.000
 IBQ  H33   C33  C35   121.68  3.000
 IBQ  H33   C33  C22   118.96  3.000
 IBQ  C35   C33  C22   119.35  3.000
 IBQ  H34   C34  C36   120.25  3.000
 IBQ  H34   C34  C24   119.09  3.000
 IBQ  C36   C34  C24   120.66  3.000
 IBQ  C36   C35  C33   121.23  3.000
 IBQ  C36   C35  I01   118.96  3.000
 IBQ  C33   C35  I01   119.82  3.000
 IBQ  H36   C36  C35   120.67  3.000
 IBQ  H36   C36  C34   119.59  3.000
 IBQ  C35   C36  C34   119.74  3.000
 IBQ  H373  C37  H372  108.73  3.000
 IBQ  H373  C37  H371  109.57  3.000
 IBQ  H372  C37  H371  109.52  3.000
 IBQ  H373  C37  O03   111.60  3.000
 IBQ  H372  C37  O03   111.58  3.000
 IBQ  H371  C37  O03   105.79  3.000
 IBQ  C37   O03  C17   118.42  3.000
 IBQ  H082  C08  H081  105.43  3.000
 IBQ  H082  C08  C11   108.65  3.000
 IBQ  H081  C08  C11   109.83  3.000
 IBQ  H082  C08  C06   111.40  3.000
 IBQ  H081  C08  C06   107.34  3.000
 IBQ  C11   C08  C06   113.85  3.000
 IBQ  H112  C11  H111  106.15  3.000
 IBQ  H112  C11  C08   108.97  3.000
 IBQ  H111  C11  C08   110.23  3.000
 IBQ  H112  C11  N04   107.49  3.000
 IBQ  H111  C11  N04   111.78  3.000
 IBQ  C08   C11  N04   111.98  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
 IBQ  CONST_01  C15   C10  C17  N05     0.00   0.0  0
 IBQ  CONST_02  C15   C22  C24  N05     0.00   0.0  0
 IBQ  CONST_03  C33   C22  C24  N05   180.00   0.0  0
 IBQ  CONST_04  C36   C34  C24  N05   180.00   0.0  0
 IBQ  CONST_05  C23   C16  C13  C09     0.00   0.0  0
 IBQ  CONST_06  C27   C16  C13  C09   180.00   0.0  0
 IBQ  CONST_07  C30   C21  C13  C09   180.00   0.0  0
 IBQ  CONST_08  C23   C20  C14  C09     0.00   0.0  0
 IBQ  CONST_09  C24   C22  C15  C10     0.00   0.0  0
 IBQ  CONST_10  C33   C22  C15  C10   180.00   0.0  0
 IBQ  CONST_11  C24   N05  C17  C10     0.00   0.0  0
 IBQ  CONST_12  C31   C28  C18  C12     0.00   0.0  0
 IBQ  CONST_13  C31   C29  C19  C12     0.00   0.0  0
 IBQ  CONST_14  C20   C14  C09  C13     0.00   0.0  0
 IBQ  CONST_15  C20   C23  C16  C13     0.00   0.0  0
 IBQ  CONST_16  C32   C27  C16  C13     0.00   0.0  0
 IBQ  CONST_17  C32   C30  C21  C13     0.00   0.0  0
 IBQ  CONST_18  C16   C13  C09  C14     0.00   0.0  0
 IBQ  CONST_19  C21   C13  C09  C14   180.00   0.0  0
 IBQ  CONST_20  C16   C23  C20  C14     0.00   0.0  0
 IBQ  CONST_21  C34   C24  C22  C15   180.00   0.0  0
 IBQ  CONST_22  C35   C33  C22  C15   180.00   0.0  0
 IBQ  CONST_23  C30   C21  C13  C16     0.00   0.0  0
 IBQ  CONST_24  C30   C32  C27  C16     0.00   0.0  0
 IBQ  CONST_25  C22   C24  N05  C17     0.00   0.0  0
 IBQ  CONST_26  C34   C24  N05  C17   180.00   0.0  0
 IBQ  CONST_27  C22   C15  C10  C17     0.00   0.0  0
 IBQ  CONST_28  C28   C18  C12  C19     0.00   0.0  0
 IBQ  CONST_29  C28   C31  C29  C19     0.00   0.0  0
 IBQ  CONST_30  C29   C19  C12  C18     0.00   0.0  0
 IBQ  CONST_31  C29   C31  C28  C18     0.00   0.0  0
 IBQ  CONST_32  C27   C16  C23  C20   180.00   0.0  0
 IBQ  CONST_33  C23   C16  C13  C21   180.00   0.0  0
 IBQ  CONST_34  C27   C16  C13  C21     0.00   0.0  0
 IBQ  CONST_35  C27   C32  C30  C21     0.00   0.0  0
 IBQ  CONST_36  C36   C34  C24  C22     0.00   0.0  0
 IBQ  CONST_37  C36   C35  C33  C22     0.00   0.0  0
 IBQ  CONST_38  C32   C27  C16  C23   180.00   0.0  0
 IBQ  CONST_39  C35   C33  C22  C24     0.00   0.0  0
 IBQ  CONST_40  C35   C36  C34  C24     0.00   0.0  0
 IBQ  CONST_41  C34   C24  C22  C33     0.00   0.0  0
 IBQ  CONST_42  C34   C36  C35  C33     0.00   0.0  0
 IBQ  CONST_43  C22   C33  C35  I01   180.00   0.0  0
 IBQ  CONST_44  C34   C36  C35  I01   180.00   0.0  0
 IBQ  CONST_45  C24   N05  C17  O03   180.00   0.0  0
 IBQ  CONST_46  C15   C10  C17  O03   180.00   0.0  0
 IBQ  CONST_47  C07   C10  C17  N05   180.00   0.0  0
 IBQ  CONST_48  C16   C13  C09  C06   180.00   0.0  0
 IBQ  CONST_49  C21   C13  C09  C06     0.00   0.0  0
 IBQ  CONST_50  C20   C14  C09  C06   180.00   0.0  0
 IBQ  CONST_51  C22   C15  C10  C07   180.00   0.0  0
 IBQ  CONST_52  C28   C18  C12  C07   180.00   0.0  0
 IBQ  CONST_53  C29   C19  C12  C07   180.00   0.0  0
 IBQ  CONST_54  H34   C34  C24  N05     0.00   0.0  0
 IBQ  CONST_55  H21   C21  C13  C09     0.00   0.0  0
 IBQ  CONST_56  H20   C20  C14  C09   180.00   0.0  0
 IBQ  CONST_57  H28   C28  C18  C12   180.00   0.0  0
 IBQ  CONST_58  H29   C29  C19  C12   180.00   0.0  0
 IBQ  CONST_59  H14   C14  C09  C13   180.00   0.0  0
 IBQ  CONST_60  H23   C23  C16  C13   180.00   0.0  0
 IBQ  CONST_61  H27   C27  C16  C13   180.00   0.0  0
 IBQ  CONST_62  H30   C30  C21  C13   180.00   0.0  0
 IBQ  CONST_63  H33   C33  C22  C15     0.00   0.0  0
 IBQ  CONST_64  H32   C32  C27  C16   180.00   0.0  0
 IBQ  CONST_65  H15   C15  C10  C17   180.00   0.0  0
 IBQ  CONST_66  H18   C18  C12  C19   180.00   0.0  0
 IBQ  CONST_67  H31   C31  C29  C19   180.00   0.0  0
 IBQ  CONST_68  H19   C19  C12  C18   180.00   0.0  0
 IBQ  CONST_69  H36   C36  C34  C24   180.00   0.0  0
 IBQ  Var_01    H371  C37  O03  C17  -179.75  30.0  3
 IBQ  Var_02    C06   C08  C11  N04   176.10  30.0  2
 IBQ  Var_03    C25   N04  C11  C08   -72.97  30.0  3
 IBQ  Var_04    H251  C25  N04  C11    59.06  30.0  3
 IBQ  Var_05    H261  C26  N04  C11    62.76  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
 IBQ  chir_01  C06  C07  C08  C09  negativ
 IBQ  chir_02  C07  C06  C10  C12  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
 IBQ  plan-1  C07  0.020
 IBQ  plan-1  C12  0.020
 IBQ  plan-1  C19  0.020
 IBQ  plan-1  C18  0.020
 IBQ  plan-1  C29  0.020
 IBQ  plan-1  C28  0.020
 IBQ  plan-1  C31  0.020
 IBQ  plan-1  H18  0.020
 IBQ  plan-1  H19  0.020
 IBQ  plan-1  H28  0.020
 IBQ  plan-1  H29  0.020
 IBQ  plan-1  H31  0.020
 IBQ  plan-2  I01  0.020
 IBQ  plan-2  N05  0.020
 IBQ  plan-2  C07  0.020
 IBQ  plan-2  C10  0.020
 IBQ  plan-2  C15  0.020
 IBQ  plan-2  C17  0.020
 IBQ  plan-2  C22  0.020
 IBQ  plan-2  C24  0.020
 IBQ  plan-2  C33  0.020
 IBQ  plan-2  C34  0.020
 IBQ  plan-2  C35  0.020
 IBQ  plan-2  C36  0.020
 IBQ  plan-2  H15  0.020
 IBQ  plan-2  H33  0.020
 IBQ  plan-2  H34  0.020
 IBQ  plan-2  H36  0.020
 IBQ  plan-2  O03  0.020
 IBQ  plan-3  C06  0.020
 IBQ  plan-3  C09  0.020
 IBQ  plan-3  C13  0.020
 IBQ  plan-3  C14  0.020
 IBQ  plan-3  C16  0.020
 IBQ  plan-3  C20  0.020
 IBQ  plan-3  C21  0.020
 IBQ  plan-3  C23  0.020
 IBQ  plan-3  C27  0.020
 IBQ  plan-3  C30  0.020
 IBQ  plan-3  C32  0.020
 IBQ  plan-3  H14  0.020
 IBQ  plan-3  H21  0.020
 IBQ  plan-3  H20  0.020
 IBQ  plan-3  H23  0.020
 IBQ  plan-3  H27  0.020
 IBQ  plan-3  H30  0.020
 IBQ  plan-3  H32  0.020

