# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 11:38:01 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N
#
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
 2IJ  2IJ  "5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide"  ligand  55  31  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2IJ
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
 2IJ  C2   C  CR6   0   0.512  18.8012   6.1583   3.1338
 2IJ  C3   C  CR6   0  -0.196  18.6788   6.0732   1.7384
 2IJ  C8   C  C     0   0.509  17.5110   5.5510   0.9498
 2IJ  C11  C  CR6   0   0.369  17.8023   5.8998   5.2624
 2IJ  C12  C  CR16  0  -0.301  18.0980   4.8187   6.0718
 2IJ  C13  C  CR16  0  -0.331  18.0281   4.9568   7.4510
 2IJ  C14  C  CR6   0   0.335  17.6819   6.1803   8.0040
 2IJ  C15  C  CR16  0  -0.314  17.3978   7.2684   7.1854
 2IJ  C16  C  CR16  0  -0.290  17.4541   7.1248   5.8091
 2IJ  O17  O  O2    0  -0.508  17.6835   6.2884   9.3659
 2IJ  C19  C  CR16  0  -0.329  16.9033   7.6253  11.1355
 2IJ  C20  C  CR16  0  -0.246  15.8609   8.1997  11.8490
 2IJ  C21  C  CR16  0  -0.266  14.5468   8.0399  11.4301
 2IJ  C22  C  CR16  0  -0.244  14.2812   7.2903  10.2917
 2IJ  C24  C  CH1   0  -0.356  22.0911   7.5123   0.8351
 2IJ  C27  C  CH2   0  -0.306  24.6998   8.8106   0.5974
 2IJ  N1   N  N     0  -0.435  19.8658   6.6202   3.7438
 2IJ  C4   C  CR16  0  -0.226  19.7765   6.5160   1.0115
 2IJ  C5   C  CR6   0   0.100  20.9152   7.0160   1.6292
 2IJ  C6   C  CR16  0  -0.086  20.8939   7.0392   3.0167
 2IJ  O7   O  O2    0  -0.548  17.7762   5.7218   3.8949
 2IJ  O9   O  O     0  -0.475  17.6234   5.3977  -0.2593
 2IJ  N10  N  NH2   0  -0.827  16.3712   5.2872   1.5987
 2IJ  C18  C  CR6   0   0.343  16.6244   6.8779   9.9985
 2IJ  C23  C  CR16  0  -0.320  15.3126   6.7033   9.5718
 2IJ  C25  C  CH2   0  -0.423  23.3818   6.7449   1.1421
 2IJ  C26  C  CH2   0  -0.441  24.5565   7.3131   0.3520
 2IJ  N28  N  NT    0  -0.409  23.4537   9.4926   0.3157
 2IJ  C29  C  CH2   0  -0.278  22.3156   9.0151   1.0626
 2IJ  N31  N  N     0  -0.666  24.2276  10.5320  -1.6127
 2IJ  H1   H  HCR6  0   0.277  18.3654   3.8659   5.6336
 2IJ  H2   H  HCR6  0   0.276  18.2472   4.1144   8.0943
 2IJ  H3   H  HCR6  0   0.285  17.1329   8.2273   7.6125
 2IJ  H4   H  HCR6  0   0.280  17.2277   7.9667   5.1674
 2IJ  H6   H  HCR6  0   0.260  16.0820   8.7814  12.7346
 2IJ  H7   H  HCR6  0   0.255  13.7369   8.4926  11.9862
 2IJ  H8   H  HCR6  0   0.261  13.2605   7.1515   9.9594
 2IJ  H9   H  HCH1  0   0.254  21.8613   7.3746  -0.2274
 2IJ  H10  H  HCH2  0   0.234  24.9690   8.9895   1.6442
 2IJ  H11  H  HCH2  0   0.259  25.4827   9.2420  -0.0223
 2IJ  H13  H  HCR6  0   0.272  19.7336   6.4704  -0.0694
 2IJ  H14  H  HCR6  0   0.270  21.7445   7.4094   3.5798
 2IJ  H15  H  HNH2  0   0.401  15.5856   4.9360   1.0756
 2IJ  H16  H  HNH2  0   0.419  16.2652   5.3985   2.5913
 2IJ  H17  H  HCR6  0   0.278  15.0889   6.1122   8.6927
 2IJ  H18  H  HCH2  0   0.247  23.2445   5.6854   0.9164
 2IJ  H19  H  HCH2  0   0.225  23.6038   6.8131   2.2127
 2IJ  H20  H  HCH2  0   0.226  24.4080   7.1364  -0.7173
 2IJ  H21  H  HCH2  0   0.239  25.4816   6.8061   0.6343
 2IJ  H22  H  HCH2  0   0.236  22.4833   9.2002   2.1299
 2IJ  H23  H  HCH2  0   0.263  21.4278   9.5799   0.7738
 2IJ  H24  H  H     0   0.330  23.8631  11.1272  -2.3454
 2IJ  C30  C  C1    0   0.118  23.2871  10.2385  -0.8018
 2IJ  H5   H  HCR6  0   0.267  17.9289   7.7529  11.4582
 2IJ  H12  H  H     0   0.223  22.2562  10.5815  -0.9171

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
 2IJ  C26  C27  single    1.524  0.020  1.524
 2IJ  C26  C25  single    1.525  0.020  1.525
 2IJ  N31  C30  double    1.276  0.020  1.276
 2IJ  C27  N28  single    1.448  0.020  1.448
 2IJ  C30  N28  single    1.354  0.020  1.354
 2IJ  C25  C24  single    1.533  0.020  1.533
 2IJ  O9   C8   double    1.224  0.020  1.224
 2IJ  N28  C29  single    1.443  0.020  1.443
 2IJ  C24  C29  single    1.536  0.020  1.536
 2IJ  C24  C5   single    1.503  0.020  1.503
 2IJ  C4   C5   aromatic  1.389  0.020  1.389
 2IJ  C4   C3   aromatic  1.389  0.020  1.389
 2IJ  C8   C3   single    1.503  0.020  1.503
 2IJ  C8   N10  single    1.338  0.020  1.338
 2IJ  C5   C6   aromatic  1.388  0.020  1.388
 2IJ  C3   C2   aromatic  1.403  0.020  1.403
 2IJ  C6   N1   aromatic  1.327  0.020  1.327
 2IJ  C2   N1   aromatic  1.311  0.020  1.311
 2IJ  C2   O7   single    1.349  0.020  1.349
 2IJ  O7   C11  single    1.379  0.020  1.379
 2IJ  C11  C16  aromatic  1.386  0.020  1.386
 2IJ  C11  C12  aromatic  1.383  0.020  1.383
 2IJ  C16  C15  aromatic  1.385  0.020  1.385
 2IJ  C12  C13  aromatic  1.388  0.020  1.388
 2IJ  C15  C14  aromatic  1.391  0.020  1.391
 2IJ  C13  C14  aromatic  1.387  0.020  1.387
 2IJ  C14  O17  single    1.366  0.020  1.366
 2IJ  C23  C22  aromatic  1.388  0.020  1.388
 2IJ  C23  C18  aromatic  1.390  0.020  1.390
 2IJ  O17  C18  single    1.367  0.020  1.367
 2IJ  C22  C21  aromatic  1.389  0.020  1.389
 2IJ  C18  C19  aromatic  1.389  0.020  1.389
 2IJ  C21  C20  aromatic  1.389  0.020  1.389
 2IJ  C19  C20  aromatic  1.388  0.020  1.388
 2IJ  C12  H1   single    0.930  0.020  1.080
 2IJ  C13  H2   single    0.930  0.020  1.080
 2IJ  C15  H3   single    0.930  0.020  1.080
 2IJ  C16  H4   single    0.930  0.020  1.080
 2IJ  C19  H5   single    0.930  0.020  1.080
 2IJ  C20  H6   single    0.930  0.020  1.080
 2IJ  C21  H7   single    0.930  0.020  1.080
 2IJ  C22  H8   single    0.930  0.020  1.080
 2IJ  C24  H9   single    0.970  0.020  1.090
 2IJ  C27  H10  single    0.970  0.020  1.090
 2IJ  C27  H11  single    0.970  0.020  1.090
 2IJ  C30  H12  single    0.930  0.020  1.080
 2IJ  C4   H13  single    0.930  0.020  1.080
 2IJ  C6   H14  single    0.930  0.020  1.080
 2IJ  N10  H15  single    0.860  0.020  1.020
 2IJ  N10  H16  single    0.860  0.020  1.020
 2IJ  C23  H17  single    0.930  0.020  1.080
 2IJ  C25  H18  single    0.970  0.020  1.090
 2IJ  C25  H19  single    0.970  0.020  1.090
 2IJ  C26  H20  single    0.970  0.020  1.090
 2IJ  C26  H21  single    0.970  0.020  1.090
 2IJ  C29  H22  single    0.970  0.020  1.090
 2IJ  C29  H23  single    0.970  0.020  1.090
 2IJ  N31  H24  single    0.890  0.020  1.040

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
 2IJ  O7   C2   N1   117.93  3.000
 2IJ  O7   C2   C3   118.36  3.000
 2IJ  N1   C2   C3   123.70  3.000
 2IJ  C4   C3   C8   116.76  3.000
 2IJ  C8   C3   C2   127.63  3.000
 2IJ  C4   C3   C2   115.60  3.000
 2IJ  N10  C8   O9   122.19  3.000
 2IJ  N10  C8   C3   118.43  3.000
 2IJ  O9   C8   C3   119.37  3.000
 2IJ  O7   C11  C16  120.03  3.000
 2IJ  C16  C11  C12  120.93  3.000
 2IJ  O7   C11  C12  118.92  3.000
 2IJ  H1   C12  C13  120.15  3.000
 2IJ  H1   C12  C11  120.28  3.000
 2IJ  C13  C12  C11  119.55  3.000
 2IJ  H2   C13  C14  120.02  3.000
 2IJ  H2   C13  C12  120.20  3.000
 2IJ  C14  C13  C12  119.78  3.000
 2IJ  O17  C14  C15  121.67  3.000
 2IJ  O17  C14  C13  117.84  3.000
 2IJ  C15  C14  C13  120.44  3.000
 2IJ  H3   C15  C16  119.60  3.000
 2IJ  H3   C15  C14  120.71  3.000
 2IJ  C16  C15  C14  119.70  3.000
 2IJ  H4   C16  C15  120.00  3.000
 2IJ  H4   C16  C11  120.41  3.000
 2IJ  C15  C16  C11  119.60  3.000
 2IJ  C18  O17  C14  119.63  3.000
 2IJ  H5   C19  C18  119.84  3.000
 2IJ  H5   C19  C20  120.63  3.000
 2IJ  C18  C19  C20  119.53  3.000
 2IJ  H6   C20  C21  120.14  3.000
 2IJ  H6   C20  C19  119.32  3.000
 2IJ  C21  C20  C19  120.54  3.000
 2IJ  H7   C21  C22  120.28  3.000
 2IJ  H7   C21  C20  120.35  3.000
 2IJ  C22  C21  C20  119.37  3.000
 2IJ  H8   C22  C23  119.17  3.000
 2IJ  H8   C22  C21  120.08  3.000
 2IJ  C23  C22  C21  120.75  3.000
 2IJ  H9   C24  C29  107.29  3.000
 2IJ  H9   C24  C25  107.94  3.000
 2IJ  C29  C24  C25  109.69  3.000
 2IJ  H9   C24  C5   107.86  3.000
 2IJ  C29  C24  C5   111.04  3.000
 2IJ  C25  C24  C5   112.81  3.000
 2IJ  H11  C27  H10  107.62  3.000
 2IJ  H11  C27  N28  108.77  3.000
 2IJ  H10  C27  N28  108.69  3.000
 2IJ  H11  C27  C26  111.45  3.000
 2IJ  H10  C27  C26  109.72  3.000
 2IJ  N28  C27  C26  110.51  3.000
 2IJ  C6   N1   C2   119.04  3.000
 2IJ  H13  C4   C5   119.46  3.000
 2IJ  H13  C4   C3   118.53  3.000
 2IJ  C5   C4   C3   122.01  3.000
 2IJ  C6   C5   C4   115.99  3.000
 2IJ  C6   C5   C24  122.32  3.000
 2IJ  C4   C5   C24  121.69  3.000
 2IJ  H14  C6   C5   120.83  3.000
 2IJ  H14  C6   N1   115.51  3.000
 2IJ  C5   C6   N1   123.67  3.000
 2IJ  C11  O7   C2   120.21  3.000
 2IJ  H16  N10  H15  118.01  3.000
 2IJ  H16  N10  C8   123.19  3.000
 2IJ  H15  N10  C8   118.78  3.000
 2IJ  C23  C18  C19  120.54  3.000
 2IJ  C19  C18  O17  117.08  3.000
 2IJ  C23  C18  O17  122.32  3.000
 2IJ  H17  C23  C18  120.84  3.000
 2IJ  H17  C23  C22  119.89  3.000
 2IJ  C18  C23  C22  119.26  3.000
 2IJ  H19  C25  H18  106.73  3.000
 2IJ  H19  C25  C26  109.08  3.000
 2IJ  H18  C25  C26  110.56  3.000
 2IJ  H19  C25  C24  109.59  3.000
 2IJ  H18  C25  C24  109.79  3.000
 2IJ  C26  C25  C24  110.99  3.000
 2IJ  H21  C26  H20  107.02  3.000
 2IJ  H21  C26  C25  110.21  3.000
 2IJ  H20  C26  C25  109.98  3.000
 2IJ  H21  C26  C27  109.56  3.000
 2IJ  H20  C26  C27  109.20  3.000
 2IJ  C25  C26  C27  110.79  3.000
 2IJ  C29  N28  C30  120.84  3.000
 2IJ  C29  N28  C27  114.97  3.000
 2IJ  C30  N28  C27  121.73  3.000
 2IJ  H23  C29  H22  107.14  3.000
 2IJ  H23  C29  N28  109.48  3.000
 2IJ  H22  C29  N28  109.12  3.000
 2IJ  H23  C29  C24  110.38  3.000
 2IJ  H22  C29  C24  109.38  3.000
 2IJ  N28  C29  C24  111.25  3.000
 2IJ  H24  N31  C30  109.27  3.000
 2IJ  H12  C30  N31  123.79  3.000
 2IJ  H12  C30  N28  112.10  3.000
 2IJ  N31  C30  N28  124.09  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
 2IJ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 2IJ  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 2IJ  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 2IJ  CONST_04  C6   N1   C2   C3      0.00   0.0  0
 2IJ  CONST_05  C14  C15  C16  C11     0.00   0.0  0
 2IJ  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 2IJ  CONST_07  C15  C16  C11  C12     0.00   0.0  0
 2IJ  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 2IJ  CONST_09  C16  C11  C12  C13     0.00   0.0  0
 2IJ  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 2IJ  CONST_11  C22  C23  C18  C19     0.00   0.0  0
 2IJ  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 2IJ  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 2IJ  CONST_14  C23  C18  C19  C20     0.00   0.0  0
 2IJ  CONST_15  C18  C23  C22  C21     0.00   0.0  0
 2IJ  CONST_16  C18  C19  C20  C21     0.00   0.0  0
 2IJ  CONST_17  C4   C5   C6   N1      0.00   0.0  0
 2IJ  CONST_18  C4   C3   C2   N1      0.00   0.0  0
 2IJ  CONST_19  C24  C5   C4   C3    180.00   0.0  0
 2IJ  CONST_20  N1   C6   C5   C24   180.00   0.0  0
 2IJ  CONST_21  C5   C4   C3   C8    180.00   0.0  0
 2IJ  CONST_22  N1   C2   C3   C8    180.00   0.0  0
 2IJ  CONST_23  O17  C14  C13  C12   180.00   0.0  0
 2IJ  CONST_24  O7   C11  C12  C13   180.00   0.0  0
 2IJ  CONST_25  O7   C11  C16  C15   180.00   0.0  0
 2IJ  CONST_26  O17  C14  C15  C16   180.00   0.0  0
 2IJ  CONST_27  C22  C23  C18  O17   180.00   0.0  0
 2IJ  CONST_28  C20  C19  C18  O17   180.00   0.0  0
 2IJ  CONST_29  O7   C2   C3   C4    180.00   0.0  0
 2IJ  CONST_30  O7   C2   N1   C6    180.00   0.0  0
 2IJ  CONST_31  H13  C4   C3   C2    180.00   0.0  0
 2IJ  CONST_32  H14  C6   N1   C2    180.00   0.0  0
 2IJ  CONST_33  H3   C15  C16  C11   180.00   0.0  0
 2IJ  CONST_34  H2   C13  C12  C11   180.00   0.0  0
 2IJ  CONST_35  H4   C16  C11  C12   180.00   0.0  0
 2IJ  CONST_36  H3   C15  C14  C13   180.00   0.0  0
 2IJ  CONST_37  H4   C16  C15  C14   180.00   0.0  0
 2IJ  CONST_38  H1   C12  C13  C14   180.00   0.0  0
 2IJ  CONST_39  H2   C13  C14  C15   180.00   0.0  0
 2IJ  CONST_40  H1   C12  C11  C16   180.00   0.0  0
 2IJ  CONST_41  H17  C23  C18  C19   180.00   0.0  0
 2IJ  CONST_42  H7   C21  C20  C19   180.00   0.0  0
 2IJ  CONST_43  H8   C22  C21  C20   180.00   0.0  0
 2IJ  CONST_44  H17  C23  C22  C21   180.00   0.0  0
 2IJ  CONST_45  H5   C19  C20  C21   180.00   0.0  0
 2IJ  CONST_46  H6   C20  C21  C22   180.00   0.0  0
 2IJ  CONST_47  H13  C4   C5   C24     0.00   0.0  0
 2IJ  CONST_48  H14  C6   C5   C24     0.00   0.0  0
 2IJ  CONST_49  H14  C6   C5   C4    180.00   0.0  0
 2IJ  CONST_50  H13  C4   C5   C6    180.00   0.0  0
 2IJ  CONST_51  H8   C22  C23  C18   180.00   0.0  0
 2IJ  CONST_52  H6   C20  C19  C18   180.00   0.0  0
 2IJ  CONST_53  H7   C21  C22  C23   180.00   0.0  0
 2IJ  CONST_54  H5   C19  C18  C23   180.00   0.0  0
 2IJ  CONST_55  N31  C30  N28  C27     0.00   0.0  0
 2IJ  CONST_56  N31  C30  N28  C29   180.00   0.0  0
 2IJ  CONST_57  H12  C30  N28  C27   180.00   0.0  0
 2IJ  CONST_58  H12  C30  N28  C29     0.00   0.0  0
 2IJ  CONST_59  H15  N10  C8   C3    180.00   0.0  0
 2IJ  CONST_60  H16  N10  C8   C3      0.00   0.0  0
 2IJ  CONST_61  H24  N31  C30  N28   180.00   0.0  0
 2IJ  CONST_62  H15  N10  C8   O9      0.00   0.0  0
 2IJ  CONST_63  H16  N10  C8   O9    180.00   0.0  0
 2IJ  CONST_64  H24  N31  C30  H12     0.00   0.0  0
 2IJ  Var_01    C27  C26  C25  C24    54.44  30.0  1
 2IJ  Var_02    C27  N28  C29  C24   -57.09  30.0  1
 2IJ  Var_03    N28  C27  C26  C25   -54.31  30.0  1
 2IJ  Var_04    C29  N28  C27  C26    56.87  30.0  1
 2IJ  Var_05    C16  C11  O7   C2     80.44  30.0  2
 2IJ  Var_06    C12  C11  O7   C2   -103.56  30.0  2
 2IJ  Var_07    C11  O7   C2   C3   -174.00  30.0  2
 2IJ  Var_08    N1   C2   O7   C11     7.01  30.0  1
 2IJ  Var_09    C18  O17  C14  C13  -133.34  30.0  2
 2IJ  Var_10    C23  C18  O17  C14    37.68  30.0  2
 2IJ  Var_11    C19  C18  O17  C14  -144.98  30.0  2
 2IJ  Var_12    C18  O17  C14  C15    49.27  30.0  2
 2IJ  Var_13    C30  N28  C29  C24   105.43  30.0  1
 2IJ  Var_14    C26  C27  N28  C30  -105.47  30.0  1
 2IJ  Var_15    H20  C26  C25  C24   -66.37  30.0  1
 2IJ  Var_16    H21  C26  C25  C24   175.87  30.0  1
 2IJ  Var_17    H18  C25  C26  C27   176.52  30.0  1
 2IJ  Var_18    H19  C25  C26  C27   -66.41  30.0  1
 2IJ  Var_19    H22  C29  N28  C27    63.68  30.0  1
 2IJ  Var_20    H23  C29  N28  C27  -179.35  30.0  1
 2IJ  Var_21    H10  C27  C26  C25    65.53  30.0  1
 2IJ  Var_22    H11  C27  C26  C25  -175.38  30.0  1
 2IJ  Var_23    H20  C26  C27  N28    66.96  30.0  1
 2IJ  Var_24    H21  C26  C27  N28  -176.12  30.0  1
 2IJ  Var_25    H10  C27  N28  C29   -63.58  30.0  1
 2IJ  Var_26    H11  C27  N28  C29   179.52  30.0  1
 2IJ  Var_27    O9   C8   C3   C2   -171.40  30.0  2
 2IJ  Var_28    N10  C8   C3   C2      9.57  30.0  2
 2IJ  Var_29    O9   C8   C3   C4      8.00  30.0  2
 2IJ  Var_30    N10  C8   C3   C4   -171.03  30.0  2
 2IJ  Var_31    H10  C27  N28  C30   134.07  30.0  1
 2IJ  Var_32    H11  C27  N28  C30    17.17  30.0  1
 2IJ  Var_33    H22  C29  N28  C30  -133.80  30.0  1
 2IJ  Var_34    H23  C29  N28  C30   -16.83  30.0  1

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
 2IJ  chir_01  C24  C25  C29  C5  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
 2IJ  plan-1  C11  0.020
 2IJ  plan-1  C12  0.020
 2IJ  plan-1  C13  0.020
 2IJ  plan-1  C14  0.020
 2IJ  plan-1  C15  0.020
 2IJ  plan-1  C16  0.020
 2IJ  plan-1  O17  0.020
 2IJ  plan-1  O7   0.020
 2IJ  plan-1  H1   0.020
 2IJ  plan-1  H2   0.020
 2IJ  plan-1  H3   0.020
 2IJ  plan-1  H4   0.020
 2IJ  plan-2  C2   0.020
 2IJ  plan-2  C3   0.020
 2IJ  plan-2  C8   0.020
 2IJ  plan-2  C24  0.020
 2IJ  plan-2  N1   0.020
 2IJ  plan-2  C4   0.020
 2IJ  plan-2  C5   0.020
 2IJ  plan-2  C6   0.020
 2IJ  plan-2  O7   0.020
 2IJ  plan-2  H13  0.020
 2IJ  plan-2  H14  0.020
 2IJ  plan-3  O17  0.020
 2IJ  plan-3  C19  0.020
 2IJ  plan-3  C20  0.020
 2IJ  plan-3  C21  0.020
 2IJ  plan-3  C22  0.020
 2IJ  plan-3  C18  0.020
 2IJ  plan-3  C23  0.020
 2IJ  plan-3  H6   0.020
 2IJ  plan-3  H7   0.020
 2IJ  plan-3  H8   0.020
 2IJ  plan-3  H17  0.020
 2IJ  plan-3  H5   0.020
 2IJ  plan-4  C3   0.020
 2IJ  plan-4  C8   0.020
 2IJ  plan-4  O9   0.020
 2IJ  plan-4  N10  0.020
 2IJ  plan-4  H15  0.020
 2IJ  plan-4  H16  0.020
 2IJ  plan-5  C27  0.020
 2IJ  plan-5  N28  0.020
 2IJ  plan-5  C29  0.020
 2IJ  plan-5  N31  0.020
 2IJ  plan-5  H24  0.020
 2IJ  plan-5  C30  0.020
 2IJ  plan-5  H12  0.020

