# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 11:16:45 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5
#
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
 TK2  TK2  2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine  ligand  65  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TK2
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
 TK2  C11  C  CR16  0  -0.257   -1.6799   -9.3982  23.8762
 TK2  C12  C  CH2   0  -0.267   -1.1729   -9.9074  17.7193
 TK2  C13  C  CH2   0  -0.508   -2.3997  -10.2039  16.8630
 TK2  C14  C  CR6   0   0.124   -2.0634  -11.0315  15.6503
 TK2  C15  C  CR16  0  -0.320   -2.4687  -10.6333  14.3788
 TK2  C17  C  CR16  0  -0.272   -1.4092  -12.5527  13.3856
 TK2  C19  C  CR16  0  -0.307   -1.3275  -12.2111  15.7675
 TK2  C20  C  CR16  0  -0.315   -6.3506   -9.6807  24.7633
 TK2  C21  C  CR16  0  -0.240   -7.5322   -9.8352  25.4729
 TK2  C23  C  CR6   0   0.055   -8.7224  -10.2271  23.4084
 TK2  C24  C  CR6   0   0.033  -10.0111  -10.5652  22.7588
 TK2  C25  C  CR16  0  -0.287  -10.1402  -11.7053  21.9652
 TK2  C27  C  CR16  0  -0.265  -12.4803  -11.2515  21.6316
 TK2  C28  C  CR16  0  -0.239  -12.3639  -10.1146  22.4196
 TK2  C29  C  CR16  0  -0.296  -11.1395   -9.7764  22.9797
 TK2  N1   N  NH2   0  -0.790    2.1768  -10.1916  18.6201
 TK2  C8   C  CH2   0  -0.387    1.7458   -8.8651  19.0540
 TK2  C7   C  CR5   0   0.140    0.6970   -8.9663  20.1126
 TK2  C6   C  CR5   0   0.383   -0.6709   -9.0395  19.9355
 TK2  N3   N  NH1   0  -0.703   -1.5209   -9.0427  18.8370
 TK2  C18  C  CR16  0  -0.236   -0.9975  -12.9612  14.6479
 TK2  C16  C  CR16  0  -0.237   -2.1506  -11.3868  13.2555
 TK2  N2   N  N     0  -0.493    1.0261   -9.0576  21.4239
 TK2  C9   C  CR56  0   0.504   -0.1186   -9.1756  22.0756
 TK2  N    N  N     0  -0.524   -1.1835   -9.1794  21.2051
 TK2  C5   C  CR16  0  -0.108   -2.4882   -9.3024  21.6015
 TK2  C10  C  CR16  0  -0.373   -0.3920   -9.2832  23.4548
 TK2  C4   C  CR6   0   0.288   -2.7489   -9.4150  22.9338
 TK2  O    O  O2    0  -0.476   -3.9801   -9.5491  23.4635
 TK2  C3   C  CH2   0  -0.213   -5.0806   -9.6005  22.5868
 TK2  C2   C  CR6   0   0.029   -6.3476   -9.7836  23.3781
 TK2  C22  C  CR16  0  -0.298   -8.7071  -10.1086  24.7988
 TK2  C1   C  CR6   0   0.038   -7.5383  -10.0425  22.6818
 TK2  C    C  CH3   0  -0.773   -7.5138  -10.0905  21.1784
 TK2  C26  C  CR16  0  -0.239  -11.3635  -12.0460  21.4066
 TK2  H1   H  HCR6  0   0.277   -1.9115   -9.4809  24.9301
 TK2  H2   H  HCH2  0   0.234   -0.7728  -10.8328  18.1327
 TK2  H3   H  HCH2  0   0.217   -0.3852   -9.4821  17.0868
 TK2  H4   H  HCH2  0   0.244   -2.8539   -9.2629  16.5414
 TK2  H5   H  HCH2  0   0.245   -3.1469  -10.7140  17.4782
 TK2  H6   H  HCR6  0   0.246   -3.0383   -9.7182  14.2647
 TK2  H7   H  HCR6  0   0.251   -1.1519  -13.1371  12.5115
 TK2  H8   H  HCR6  0   0.249   -1.0045  -12.5541  16.7433
 TK2  H9   H  HCR6  0   0.251   -5.4349   -9.4779  25.3005
 TK2  H10  H  HCR6  0   0.252   -7.5308   -9.7519  26.5520
 TK2  H11  H  HCR6  0   0.253   -9.2792  -12.3400  21.7938
 TK2  H12  H  HCR6  0   0.255  -13.4348  -11.5176  21.1963
 TK2  H13  H  HCR6  0   0.254  -13.2274   -9.4868  22.5986
 TK2  H14  H  HCR6  0   0.251  -11.0577   -8.8845  23.5893
 TK2  H15  H  HNH2  0   0.349    2.8478  -10.0952  17.8679
 TK2  H16  H  HNH2  0   0.340    2.6742  -10.6421  19.3783
 TK2  H18  H  HCH2  0   0.219    2.5638   -8.2440  19.4411
 TK2  H19  H  HCH2  0   0.232    1.3404   -8.3379  18.1886
 TK2  H20  H  HNH1  0   0.369   -1.7714   -8.1118  18.5273
 TK2  H21  H  HCR6  0   0.251   -0.4122  -13.8643  14.7651
 TK2  H22  H  HCR6  0   0.251   -2.4770  -11.0570  12.2773
 TK2  H23  H  HCR6  0   0.303   -3.2207   -9.3044  20.8088
 TK2  H24  H  HCR6  0   0.276    0.4318   -9.2732  24.1549
 TK2  H25  H  HCH2  0   0.246   -5.1357   -8.6764  21.9947
 TK2  H26  H  HCH2  0   0.245   -4.9556  -10.4255  21.8735
 TK2  H27  H  HCR6  0   0.249   -9.6264  -10.2531  25.3530
 TK2  H28  H  HCH3  0   0.254   -7.0555  -11.0125  20.8126
 TK2  H29  H  HCH3  0   0.263   -8.5109  -10.0302  20.7506
 TK2  H30  H  HCH3  0   0.252   -6.9352   -9.2637  20.7637
 TK2  H31  H  HCR6  0   0.254  -11.4452  -12.9380  20.7987

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
 TK2  C17  C16  aromatic  1.388  0.020  1.388
 TK2  C17  C18  aromatic  1.389  0.020  1.389
 TK2  C16  C15  aromatic  1.390  0.020  1.390
 TK2  C18  C19  aromatic  1.387  0.020  1.387
 TK2  C15  C14  aromatic  1.393  0.020  1.393
 TK2  C19  C14  aromatic  1.395  0.020  1.395
 TK2  C14  C13  single    1.506  0.020  1.506
 TK2  C13  C12  single    1.525  0.020  1.525
 TK2  C12  N3   single    1.455  0.020  1.455
 TK2  N1   C8   single    1.461  0.020  1.461
 TK2  N3   C6   single    1.389  0.020  1.389
 TK2  C8   C7   single    1.494  0.020  1.494
 TK2  C6   C7   aromatic  1.381  0.020  1.381
 TK2  C6   N    aromatic  1.376  0.020  1.376
 TK2  C7   N2   aromatic  1.355  0.020  1.355
 TK2  N    C5   aromatic  1.369  0.020  1.369
 TK2  N    C9   aromatic  1.375  0.020  1.375
 TK2  N2   C9   aromatic  1.322  0.020  1.322
 TK2  C5   C4   aromatic  1.362  0.020  1.362
 TK2  C    C1   single    1.504  0.020  1.504
 TK2  C9   C10  aromatic  1.410  0.020  1.410
 TK2  C3   O    single    1.408  0.020  1.408
 TK2  C3   C2   single    1.505  0.020  1.505
 TK2  C27  C26  aromatic  1.389  0.020  1.389
 TK2  C27  C28  aromatic  1.388  0.020  1.388
 TK2  C4   O    single    1.347  0.020  1.347
 TK2  C4   C11  aromatic  1.425  0.020  1.425
 TK2  C26  C25  aromatic  1.387  0.020  1.387
 TK2  C28  C29  aromatic  1.388  0.020  1.388
 TK2  C1   C2   aromatic  1.403  0.020  1.403
 TK2  C1   C23  aromatic  1.401  0.020  1.401
 TK2  C25  C24  aromatic  1.395  0.020  1.395
 TK2  C29  C24  aromatic  1.394  0.020  1.394
 TK2  C10  C11  aromatic  1.360  0.020  1.360
 TK2  C2   C20  aromatic  1.389  0.020  1.389
 TK2  C24  C23  single    1.482  0.020  1.482
 TK2  C23  C22  aromatic  1.396  0.020  1.396
 TK2  C20  C21  aromatic  1.387  0.020  1.387
 TK2  C22  C21  aromatic  1.382  0.020  1.382
 TK2  C11  H1   single    0.930  0.020  1.080
 TK2  C12  H2   single    0.970  0.020  1.090
 TK2  C12  H3   single    0.970  0.020  1.090
 TK2  C13  H4   single    0.970  0.020  1.090
 TK2  C13  H5   single    0.970  0.020  1.090
 TK2  C15  H6   single    0.930  0.020  1.080
 TK2  C17  H7   single    0.930  0.020  1.080
 TK2  C19  H8   single    0.930  0.020  1.080
 TK2  C20  H9   single    0.930  0.020  1.080
 TK2  C21  H10  single    0.930  0.020  1.080
 TK2  C25  H11  single    0.930  0.020  1.080
 TK2  C27  H12  single    0.930  0.020  1.080
 TK2  C28  H13  single    0.930  0.020  1.080
 TK2  C29  H14  single    0.930  0.020  1.080
 TK2  N1   H15  single    0.890  0.020  1.040
 TK2  N1   H16  single    0.890  0.020  1.040
 TK2  C8   H18  single    0.970  0.020  1.090
 TK2  C8   H19  single    0.970  0.020  1.090
 TK2  N3   H20  single    0.890  0.020  1.040
 TK2  C18  H21  single    0.930  0.020  1.080
 TK2  C16  H22  single    0.930  0.020  1.080
 TK2  C5   H23  single    0.930  0.020  1.080
 TK2  C10  H24  single    0.930  0.020  1.080
 TK2  C3   H25  single    0.970  0.020  1.090
 TK2  C3   H26  single    0.970  0.020  1.090
 TK2  C22  H27  single    0.930  0.020  1.080
 TK2  C    H28  single    0.970  0.020  1.090
 TK2  C    H29  single    0.970  0.020  1.090
 TK2  C    H30  single    0.970  0.020  1.090
 TK2  C26  H31  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
 TK2  H1   C11  C4   118.85  3.000
 TK2  H1   C11  C10  120.72  3.000
 TK2  C4   C11  C10  120.43  3.000
 TK2  H3   C12  H2   106.54  3.000
 TK2  H3   C12  N3   112.61  3.000
 TK2  H2   C12  N3   107.52  3.000
 TK2  H3   C12  C13  109.24  3.000
 TK2  H2   C12  C13  110.07  3.000
 TK2  N3   C12  C13  110.75  3.000
 TK2  H5   C13  H4   106.44  3.000
 TK2  H5   C13  C14  110.42  3.000
 TK2  H4   C13  C14  109.20  3.000
 TK2  H5   C13  C12  108.93  3.000
 TK2  H4   C13  C12  109.39  3.000
 TK2  C14  C13  C12  112.29  3.000
 TK2  C19  C14  C15  118.16  3.000
 TK2  C19  C14  C13  120.98  3.000
 TK2  C15  C14  C13  120.86  3.000
 TK2  H6   C15  C16  119.53  3.000
 TK2  H6   C15  C14  119.37  3.000
 TK2  C16  C15  C14  121.09  3.000
 TK2  H7   C17  C16  120.32  3.000
 TK2  H7   C17  C18  120.30  3.000
 TK2  C16  C17  C18  119.38  3.000
 TK2  H8   C19  C18  118.99  3.000
 TK2  H8   C19  C14  120.03  3.000
 TK2  C18  C19  C14  120.98  3.000
 TK2  H9   C20  C2   120.51  3.000
 TK2  H9   C20  C21  119.23  3.000
 TK2  C2   C20  C21  120.25  3.000
 TK2  H10  C21  C22  120.18  3.000
 TK2  H10  C21  C20  120.03  3.000
 TK2  C22  C21  C20  119.79  3.000
 TK2  C1   C23  C22  119.75  3.000
 TK2  C22  C23  C24  117.74  3.000
 TK2  C1   C23  C24  122.51  3.000
 TK2  C29  C24  C25  118.52  3.000
 TK2  C29  C24  C23  120.34  3.000
 TK2  C25  C24  C23  121.07  3.000
 TK2  H11  C25  C26  119.55  3.000
 TK2  H11  C25  C24  119.69  3.000
 TK2  C26  C25  C24  120.76  3.000
 TK2  H12  C27  C26  120.22  3.000
 TK2  H12  C27  C28  120.24  3.000
 TK2  C26  C27  C28  119.54  3.000
 TK2  H13  C28  C29  119.70  3.000
 TK2  H13  C28  C27  120.14  3.000
 TK2  C29  C28  C27  120.16  3.000
 TK2  H14  C29  C28  119.61  3.000
 TK2  H14  C29  C24  119.59  3.000
 TK2  C28  C29  C24  120.80  3.000
 TK2  H16  N1   H15  105.85  3.000
 TK2  H16  N1   C8   109.06  3.000
 TK2  H15  N1   C8   109.25  3.000
 TK2  H19  C8   H18  106.44  3.000
 TK2  H19  C8   C7   109.50  3.000
 TK2  H18  C8   C7   108.16  3.000
 TK2  H19  C8   N1   108.23  3.000
 TK2  H18  C8   N1   113.50  3.000
 TK2  C7   C8   N1   110.87  3.000
 TK2  N2   C7   C6   111.16  3.000
 TK2  N2   C7   C8   121.32  3.000
 TK2  C6   C7   C8   127.45  3.000
 TK2  N    C6   N3   120.09  3.000
 TK2  N    C6   C7   104.83  3.000
 TK2  N3   C6   C7   135.04  3.000
 TK2  H20  N3   C6   113.03  3.000
 TK2  H20  N3   C12  111.74  3.000
 TK2  C6   N3   C12  117.55  3.000
 TK2  H21  C18  C19  119.49  3.000
 TK2  H21  C18  C17  120.26  3.000
 TK2  C19  C18  C17  120.25  3.000
 TK2  H22  C16  C17  120.12  3.000
 TK2  H22  C16  C15  119.75  3.000
 TK2  C17  C16  C15  120.14  3.000
 TK2  C9   N2   C7   105.82  3.000
 TK2  C10  C9   N    117.95  3.000
 TK2  C10  C9   N2   131.04  3.000
 TK2  N    C9   N2   111.01  3.000
 TK2  C5   N    C9   123.70  3.000
 TK2  C9   N    C6   107.17  3.000
 TK2  C5   N    C6   129.14  3.000
 TK2  H23  C5   C4   126.04  3.000
 TK2  H23  C5   N    115.73  3.000
 TK2  C4   C5   N    118.23  3.000
 TK2  H24  C10  C9   119.01  3.000
 TK2  H24  C10  C11  121.45  3.000
 TK2  C9   C10  C11  119.54  3.000
 TK2  O    C4   C5   124.60  3.000
 TK2  O    C4   C11  115.26  3.000
 TK2  C5   C4   C11  120.14  3.000
 TK2  C3   O    C4   118.24  3.000
 TK2  H26  C3   H25  106.71  3.000
 TK2  H26  C3   C2   110.25  3.000
 TK2  H25  C3   C2   110.08  3.000
 TK2  H26  C3   O    110.06  3.000
 TK2  H25  C3   O    110.12  3.000
 TK2  C2   C3   O    109.58  3.000
 TK2  C1   C2   C3   118.41  3.000
 TK2  C1   C2   C20  120.44  3.000
 TK2  C3   C2   C20  121.14  3.000
 TK2  H27  C22  C23  119.29  3.000
 TK2  H27  C22  C21  119.90  3.000
 TK2  C23  C22  C21  120.80  3.000
 TK2  C    C1   C2   119.20  3.000
 TK2  C2   C1   C23  118.94  3.000
 TK2  C    C1   C23  121.85  3.000
 TK2  H30  C    H29  107.15  3.000
 TK2  H30  C    H28  106.84  3.000
 TK2  H29  C    H28  107.45  3.000
 TK2  H30  C    C1   111.36  3.000
 TK2  H29  C    C1   112.13  3.000
 TK2  H28  C    C1   111.61  3.000
 TK2  H31  C26  C27  120.11  3.000
 TK2  H31  C26  C25  119.67  3.000
 TK2  C27  C26  C25  120.21  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
 TK2  CONST_01  N    C5   C4   C11     0.00   0.0  0
 TK2  CONST_02  N    C9   C10  C11     0.00   0.0  0
 TK2  CONST_03  N2   C9   C10  C11   180.00   0.0  0
 TK2  CONST_04  C17  C16  C15  C14     0.00   0.0  0
 TK2  CONST_05  C17  C18  C19  C14     0.00   0.0  0
 TK2  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 TK2  CONST_07  C18  C19  C14  C15     0.00   0.0  0
 TK2  CONST_08  C16  C17  C18  C19     0.00   0.0  0
 TK2  CONST_09  C16  C15  C14  C19     0.00   0.0  0
 TK2  CONST_10  C23  C1   C2   C20     0.00   0.0  0
 TK2  CONST_11  C23  C22  C21  C20     0.00   0.0  0
 TK2  CONST_12  C1   C2   C20  C21     0.00   0.0  0
 TK2  CONST_13  C1   C23  C22  C21     0.00   0.0  0
 TK2  CONST_14  C24  C23  C22  C21   180.00   0.0  0
 TK2  CONST_15  C26  C25  C24  C23   180.00   0.0  0
 TK2  CONST_16  C28  C29  C24  C23   180.00   0.0  0
 TK2  CONST_17  C27  C26  C25  C24     0.00   0.0  0
 TK2  CONST_18  C27  C28  C29  C24     0.00   0.0  0
 TK2  CONST_19  C2   C1   C23  C24   180.00   0.0  0
 TK2  CONST_20  C28  C27  C26  C25     0.00   0.0  0
 TK2  CONST_21  C28  C29  C24  C25     0.00   0.0  0
 TK2  CONST_24  C26  C27  C28  C29     0.00   0.0  0
 TK2  CONST_25  C26  C25  C24  C29     0.00   0.0  0
 TK2  CONST_28  C5   N    C6   C7    180.00   0.0  0
 TK2  CONST_29  C9   N    C6   C7      0.00   0.0  0
 TK2  CONST_30  N    C9   N2   C7      0.00   0.0  0
 TK2  CONST_31  C10  C9   N2   C7    180.00   0.0  0
 TK2  CONST_32  C9   N2   C7   C6      0.00   0.0  0
 TK2  CONST_33  C4   C5   N    C6    180.00   0.0  0
 TK2  CONST_34  N2   C9   N    C6      0.00   0.0  0
 TK2  CONST_35  C10  C9   N    C6    180.00   0.0  0
 TK2  CONST_36  N    C6   C7   N2      0.00   0.0  0
 TK2  CONST_37  C5   N    C9   N2    180.00   0.0  0
 TK2  CONST_38  C4   C5   N    C9      0.00   0.0  0
 TK2  CONST_39  C4   C11  C10  C9      0.00   0.0  0
 TK2  CONST_40  C10  C9   N    C5      0.00   0.0  0
 TK2  CONST_41  C10  C11  C4   C5      0.00   0.0  0
 TK2  CONST_42  C22  C23  C1   C2      0.00   0.0  0
 TK2  CONST_43  C22  C21  C20  C2      0.00   0.0  0
 TK2  CONST_44  C16  C15  C14  C13   180.00   0.0  0
 TK2  CONST_45  C18  C19  C14  C13   180.00   0.0  0
 TK2  CONST_46  C    C1   C2   C20   180.00   0.0  0
 TK2  CONST_47  C3   C2   C20  C21   180.00   0.0  0
 TK2  CONST_48  C3   C2   C1   C23   180.00   0.0  0
 TK2  CONST_49  C    C1   C23  C24     0.00   0.0  0
 TK2  CONST_50  N    C6   C7   C8    180.00   0.0  0
 TK2  CONST_51  C9   N2   C7   C8    180.00   0.0  0
 TK2  CONST_52  N2   C7   C6   N3    180.00   0.0  0
 TK2  CONST_53  C5   N    C6   N3      0.00   0.0  0
 TK2  CONST_54  C9   N    C6   N3    180.00   0.0  0
 TK2  CONST_55  O    C4   C5   N     180.00   0.0  0
 TK2  CONST_56  O    C4   C11  C10   180.00   0.0  0
 TK2  CONST_57  C    C1   C23  C22   180.00   0.0  0
 TK2  CONST_58  H23  C5   C4   C11   180.00   0.0  0
 TK2  CONST_59  H22  C16  C15  C14   180.00   0.0  0
 TK2  CONST_60  H21  C18  C19  C14   180.00   0.0  0
 TK2  CONST_61  H7   C17  C16  C15   180.00   0.0  0
 TK2  CONST_62  H8   C19  C14  C15   180.00   0.0  0
 TK2  CONST_63  H6   C15  C16  C17   180.00   0.0  0
 TK2  CONST_64  H27  C22  C21  C20   180.00   0.0  0
 TK2  CONST_65  H11  C25  C24  C23     0.00   0.0  0
 TK2  CONST_66  H14  C29  C24  C23     0.00   0.0  0
 TK2  CONST_67  H10  C21  C22  C23   180.00   0.0  0
 TK2  CONST_68  H31  C26  C25  C24   180.00   0.0  0
 TK2  CONST_69  H13  C28  C29  C24   180.00   0.0  0
 TK2  CONST_70  H12  C27  C26  C25   180.00   0.0  0
 TK2  CONST_71  H24  C10  C9   N2      0.00   0.0  0
 TK2  CONST_72  H1   C11  C10  C9    180.00   0.0  0
 TK2  CONST_73  H9   C20  C21  C22   180.00   0.0  0
 TK2  Var_01    C15  C14  C13  C12  -128.69  30.0  3
 TK2  Var_02    O    C3   C2   C20     9.53  30.0  1
 TK2  Var_03    C6   C7   C8   N1    -89.18  30.0  2
 TK2  Var_04    C2   C3   O    C4    178.69  30.0  2
 TK2  Var_05    H28  C    C1   C23  -106.36  30.0  2
 TK2  Var_06    C6   N3   C12  C13   158.77  30.0  3
 TK2  Var_07    N3   C12  C13  C14   176.68  30.0  3
 TK2  Var_08    H15  N1   C8   C7    176.84  30.0  3

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
 TK2  plan-1  C13  0.020
 TK2  plan-1  C14  0.020
 TK2  plan-1  C15  0.020
 TK2  plan-1  C17  0.020
 TK2  plan-1  C19  0.020
 TK2  plan-1  C18  0.020
 TK2  plan-1  C16  0.020
 TK2  plan-1  H6   0.020
 TK2  plan-1  H7   0.020
 TK2  plan-1  H8   0.020
 TK2  plan-1  H21  0.020
 TK2  plan-1  H22  0.020
 TK2  plan-2  C23  0.020
 TK2  plan-2  C24  0.020
 TK2  plan-2  C25  0.020
 TK2  plan-2  C27  0.020
 TK2  plan-2  C28  0.020
 TK2  plan-2  C29  0.020
 TK2  plan-2  C26  0.020
 TK2  plan-2  H11  0.020
 TK2  plan-2  H12  0.020
 TK2  plan-2  H13  0.020
 TK2  plan-2  H14  0.020
 TK2  plan-2  H31  0.020
 TK2  plan-3  C20  0.020
 TK2  plan-3  C21  0.020
 TK2  plan-3  C23  0.020
 TK2  plan-3  C24  0.020
 TK2  plan-3  C3   0.020
 TK2  plan-3  C2   0.020
 TK2  plan-3  C22  0.020
 TK2  plan-3  C1   0.020
 TK2  plan-3  C    0.020
 TK2  plan-3  H9   0.020
 TK2  plan-3  H10  0.020
 TK2  plan-3  H27  0.020
 TK2  plan-4  C11  0.020
 TK2  plan-4  C8   0.020
 TK2  plan-4  C7   0.020
 TK2  plan-4  C6   0.020
 TK2  plan-4  N3   0.020
 TK2  plan-4  N2   0.020
 TK2  plan-4  C9   0.020
 TK2  plan-4  N    0.020
 TK2  plan-4  C5   0.020
 TK2  plan-4  C10  0.020
 TK2  plan-4  C4   0.020
 TK2  plan-4  O    0.020
 TK2  plan-4  H1   0.020
 TK2  plan-4  H23  0.020
 TK2  plan-4  H24  0.020
 TK2  plan-5  C12  0.020
 TK2  plan-5  C6   0.020
 TK2  plan-5  N3   0.020
 TK2  plan-5  H20  0.020

