# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 19:25:44 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c(CCCCC/C=C/CNc2c3CCCCc3nc4ccccc24)cccc1OC
#
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
 TKN  TKN  'methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate'  ligand  71  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TKN
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
 TKN  C10  C  CH2   0  -0.549  -15.7979  -43.3276  -24.2134
 TKN  C12  C  CH2   0  -0.430  -17.0091  -44.5466  -26.1212
 TKN  C11  C  CH2   0  -0.435  -15.8754  -43.6075  -25.7170
 TKN  C13  C  CH2   0  -0.460  -18.4100  -43.9840  -25.8369
 TKN  C14  C  CH2   0  -0.474  -19.0523  -44.5357  -24.5702
 TKN  C15  C  C1    0  -0.212  -20.3477  -43.9011  -24.1709
 TKN  C16  C  C1    0  -0.253  -21.0315  -42.9987  -24.8682
 TKN  C17  C  CH2   0  -0.338  -22.3326  -42.4067  -24.4207
 TKN  C19  C  CR6   0   0.395  -22.6263  -40.1105  -23.4301
 TKN  C21  C  CR6   0   0.168  -22.2694  -38.1364  -22.0901
 TKN  C20  C  CR6   0  -0.043  -21.8375  -39.0017  -23.1152
 TKN  C01  C  CH3   0  -0.435  -13.8109  -37.6748  -22.8403
 TKN  C03  C  CR6   0   0.432  -14.2067  -39.9544  -23.3854
 TKN  C04  C  CR6   0  -0.276  -15.1628  -40.9363  -23.6687
 TKN  C05  C  C     0   0.537  -16.6030  -40.5276  -23.6229
 TKN  C07  C  CH3   0  -0.425  -16.3604  -39.6373  -25.8455
 TKN  C09  C  CR6   0   0.171  -14.7892  -42.2609  -23.8843
 TKN  C22  C  CH2   0  -0.500  -21.4681  -36.9110  -21.7298
 TKN  C23  C  CH2   0  -0.445  -20.4925  -36.4877  -22.8145
 TKN  C24  C  CH2   0  -0.440  -19.6630  -37.6882  -23.2354
 TKN  C25  C  CH2   0  -0.541  -20.5484  -38.7594  -23.8602
 TKN  C27  C  CR66  0   0.153  -24.1311  -39.3966  -21.6576
 TKN  C28  C  CR16  0  -0.301  -25.3116  -39.5759  -20.8953
 TKN  C29  C  CR16  0  -0.262  -26.2009  -40.5691  -21.1978
 TKN  C30  C  CR16  0  -0.261  -25.9577  -41.4217  -22.2919
 TKN  C31  C  CR16  0  -0.303  -24.8111  -41.2887  -23.0280
 TKN  C32  C  CR66  0   0.027  -23.8465  -40.3028  -22.7097
 TKN  C33  C  CR16  0  -0.332  -13.4322  -42.5811  -23.8370
 TKN  C34  C  CR16  0  -0.222  -12.4875  -41.6074  -23.5689
 TKN  C35  C  CR16  0  -0.395  -12.8596  -40.2881  -23.3389
 TKN  N18  N  NH1   0  -0.686  -22.2521  -40.9461  -24.4438
 TKN  N26  N  N     0  -0.490  -23.3508  -38.3370  -21.3685
 TKN  O06  O  O2    0  -0.425  -17.1358  -39.9432  -24.6872
 TKN  O08  O  O     0  -0.421  -17.2978  -40.7231  -22.6592
 TKN  H1   H  HCH2  0   0.252  -16.7793  -43.0438  -23.8342
 TKN  H2   H  HCH2  0   0.252  -15.5309  -44.2508  -23.6924
 TKN  H3   H  HCH2  0   0.235  -16.9075  -44.7446  -27.1904
 TKN  H4   H  HCH2  0   0.221  -16.8819  -45.5156  -25.6270
 TKN  H5   H  HCH2  0   0.234  -14.9197  -44.0223  -26.0488
 TKN  H6   H  HCH2  0   0.230  -15.9988  -42.6632  -26.2553
 TKN  H7   H  HCH2  0   0.222  -18.3506  -42.8917  -25.7706
 TKN  H8   H  HCH2  0   0.234  -19.0695  -44.1922  -26.6829
 TKN  H9   H  HCH2  0   0.242  -19.2116  -45.6145  -24.6832
 TKN  H10  H  HCH2  0   0.239  -18.3634  -44.4499  -23.7239
 TKN  H11  H  H     0   0.238  -20.7504  -44.2273  -23.2147
 TKN  H12  H  H     0   0.252  -20.6667  -42.6595  -25.8345
 TKN  H13  H  HCH2  0   0.240  -23.1356  -42.7531  -25.0800
 TKN  H14  H  HCH2  0   0.255  -22.5667  -42.7565  -23.4138
 TKN  H15  H  HCH3  0   0.262  -14.4193  -36.7853  -22.7003
 TKN  H16  H  HCH3  0   0.233  -13.2663  -37.8817  -21.9162
 TKN  H17  H  HCH3  0   0.232  -13.0927  -37.4903  -23.6427
 TKN  H18  H  HCH3  0   0.264  -17.0731  -39.3770  -26.6231
 TKN  H19  H  HCH3  0   0.249  -15.7052  -38.7867  -25.6641
 TKN  H20  H  HCH3  0   0.245  -15.7676  -40.4867  -26.1808
 TKN  H21  H  HCH2  0   0.246  -20.9127  -37.1213  -20.8091
 TKN  H22  H  HCH2  0   0.248  -22.1640  -36.1065  -21.4844
 TKN  H23  H  HCH2  0   0.237  -19.8563  -35.6812  -22.4460
 TKN  H24  H  HCH2  0   0.222  -21.0368  -36.0924  -23.6779
 TKN  H25  H  HCH2  0   0.221  -19.1491  -38.0961  -22.3596
 TKN  H26  H  HCH2  0   0.236  -18.8863  -37.4047  -23.9476
 TKN  H27  H  HCH2  0   0.243  -20.7735  -38.4705  -24.8945
 TKN  H28  H  HCH2  0   0.244  -19.9781  -39.6912  -23.9271
 TKN  H29  H  HCR6  0   0.249  -25.4968  -38.8874  -20.0803
 TKN  H30  H  HCR6  0   0.254  -27.1032  -40.6876  -20.6117
 TKN  H31  H  HCR6  0   0.253  -26.6842  -42.1779  -22.5586
 TKN  H32  H  HCR6  0   0.266  -24.6699  -41.9402  -23.8776
 TKN  H33  H  HCR6  0   0.249  -13.1211  -43.6054  -24.0025
 TKN  H34  H  HCR6  0   0.261  -11.4386  -41.8714  -23.5290
 TKN  H35  H  HCR6  0   0.283  -12.1013  -39.5487  -23.1206
 TKN  H36  H  HNH1  0   0.402  -21.4656  -40.6140  -24.9771
 TKN  O02  O  O2    0  -0.473  -14.7035  -38.7233  -23.1659

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
 TKN  C12  C11  single    1.527  0.020  1.527
 TKN  C12  C13  single    1.536  0.020  1.536
 TKN  C11  C10  single    1.531  0.020  1.531
 TKN  C13  C14  single    1.524  0.020  1.524
 TKN  C16  C17  single    1.498  0.020  1.498
 TKN  C16  C15  double    1.330  0.020  1.330
 TKN  C25  C24  single    1.524  0.020  1.524
 TKN  C25  C20  single    1.509  0.020  1.509
 TKN  C24  C23  single    1.519  0.020  1.519
 TKN  C17  N18  single    1.463  0.020  1.463
 TKN  C10  C09  single    1.505  0.020  1.505
 TKN  N18  C19  single    1.366  0.020  1.366
 TKN  C14  C15  single    1.497  0.020  1.497
 TKN  C23  C22  single    1.519  0.020  1.519
 TKN  C33  C09  aromatic  1.395  0.020  1.395
 TKN  C33  C34  aromatic  1.383  0.020  1.383
 TKN  C09  C04  aromatic  1.393  0.020  1.393
 TKN  C20  C19  aromatic  1.397  0.020  1.397
 TKN  C20  C21  aromatic  1.409  0.020  1.409
 TKN  C19  C32  aromatic  1.430  0.020  1.430
 TKN  C07  O06  single    1.427  0.020  1.427
 TKN  C34  C35  aromatic  1.390  0.020  1.390
 TKN  O06  C05  single    1.326  0.020  1.326
 TKN  C04  C05  single    1.498  0.020  1.498
 TKN  C04  C03  aromatic  1.399  0.020  1.399
 TKN  C05  O08  double    1.204  0.020  1.204
 TKN  C22  C21  single    1.508  0.020  1.508
 TKN  C21  N26  aromatic  1.316  0.020  1.316
 TKN  C35  C03  aromatic  1.389  0.020  1.389
 TKN  C03  O02  single    1.346  0.020  1.346
 TKN  C32  C31  aromatic  1.416  0.020  1.416
 TKN  C32  C27  aromatic  1.417  0.020  1.417
 TKN  C31  C30  aromatic  1.369  0.020  1.369
 TKN  N26  C27  aromatic  1.347  0.020  1.347
 TKN  O02  C01  single    1.415  0.020  1.415
 TKN  C27  C28  aromatic  1.417  0.020  1.417
 TKN  C30  C29  aromatic  1.408  0.020  1.408
 TKN  C28  C29  aromatic  1.367  0.020  1.367
 TKN  C10  H1   single    0.970  0.020  1.090
 TKN  C10  H2   single    0.970  0.020  1.090
 TKN  C12  H3   single    0.970  0.020  1.090
 TKN  C12  H4   single    0.970  0.020  1.090
 TKN  C11  H5   single    0.970  0.020  1.090
 TKN  C11  H6   single    0.970  0.020  1.090
 TKN  C13  H7   single    0.970  0.020  1.090
 TKN  C13  H8   single    0.970  0.020  1.090
 TKN  C14  H9   single    0.970  0.020  1.090
 TKN  C14  H10  single    0.970  0.020  1.090
 TKN  C15  H11  single    0.930  0.020  1.080
 TKN  C16  H12  single    0.930  0.020  1.080
 TKN  C17  H13  single    0.970  0.020  1.090
 TKN  C17  H14  single    0.970  0.020  1.090
 TKN  C01  H15  single    0.970  0.020  1.090
 TKN  C01  H16  single    0.970  0.020  1.090
 TKN  C01  H17  single    0.970  0.020  1.090
 TKN  C07  H18  single    0.970  0.020  1.090
 TKN  C07  H19  single    0.970  0.020  1.090
 TKN  C07  H20  single    0.970  0.020  1.090
 TKN  C22  H21  single    0.970  0.020  1.090
 TKN  C22  H22  single    0.970  0.020  1.090
 TKN  C23  H23  single    0.970  0.020  1.090
 TKN  C23  H24  single    0.970  0.020  1.090
 TKN  C24  H25  single    0.970  0.020  1.090
 TKN  C24  H26  single    0.970  0.020  1.090
 TKN  C25  H27  single    0.970  0.020  1.090
 TKN  C25  H28  single    0.970  0.020  1.090
 TKN  C28  H29  single    0.930  0.020  1.080
 TKN  C29  H30  single    0.930  0.020  1.080
 TKN  C30  H31  single    0.930  0.020  1.080
 TKN  C31  H32  single    0.930  0.020  1.080
 TKN  C33  H33  single    0.930  0.020  1.080
 TKN  C34  H34  single    0.930  0.020  1.080
 TKN  C35  H35  single    0.930  0.020  1.080
 TKN  N18  H36  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
 TKN  H2   C10  H1   105.90  3.000
 TKN  H2   C10  C09  109.31  3.000
 TKN  H1   C10  C09  110.06  3.000
 TKN  H2   C10  C11  109.03  3.000
 TKN  H1   C10  C11  110.10  3.000
 TKN  C09  C10  C11  112.23  3.000
 TKN  H4   C12  H3   105.70  3.000
 TKN  H4   C12  C13  110.27  3.000
 TKN  H3   C12  C13  109.42  3.000
 TKN  H4   C12  C11  109.79  3.000
 TKN  H3   C12  C11  107.56  3.000
 TKN  C13  C12  C11  113.76  3.000
 TKN  H6   C11  H5   106.07  3.000
 TKN  H6   C11  C12  108.48  3.000
 TKN  H5   C11  C12  109.59  3.000
 TKN  H6   C11  C10  109.33  3.000
 TKN  H5   C11  C10  108.85  3.000
 TKN  C12  C11  C10  114.20  3.000
 TKN  H8   C13  H7   105.63  3.000
 TKN  H8   C13  C14  108.68  3.000
 TKN  H7   C13  C14  109.48  3.000
 TKN  H8   C13  C12  109.71  3.000
 TKN  H7   C13  C12  109.07  3.000
 TKN  C14  C13  C12  113.93  3.000
 TKN  H10  C14  H9   104.38  3.000
 TKN  H10  C14  C15  107.77  3.000
 TKN  H9   C14  C15  108.60  3.000
 TKN  H10  C14  C13  110.43  3.000
 TKN  H9   C14  C13  109.38  3.000
 TKN  C15  C14  C13  115.66  3.000
 TKN  H11  C15  C16  118.30  3.000
 TKN  H11  C15  C14  115.33  3.000
 TKN  C16  C15  C14  126.36  3.000
 TKN  H12  C16  C17  115.70  3.000
 TKN  H12  C16  C15  120.35  3.000
 TKN  C17  C16  C15  123.94  3.000
 TKN  H14  C17  H13  107.26  3.000
 TKN  H14  C17  N18  110.27  3.000
 TKN  H13  C17  N18  110.29  3.000
 TKN  H14  C17  C16  109.58  3.000
 TKN  H13  C17  C16  109.39  3.000
 TKN  N18  C17  C16  110.01  3.000
 TKN  N18  C19  C32  121.70  3.000
 TKN  C32  C19  C20  118.36  3.000
 TKN  N18  C19  C20  119.88  3.000
 TKN  N26  C21  C22  115.45  3.000
 TKN  N26  C21  C20  123.87  3.000
 TKN  C22  C21  C20  120.66  3.000
 TKN  C25  C20  C21  121.50  3.000
 TKN  C21  C20  C19  118.58  3.000
 TKN  C25  C20  C19  119.92  3.000
 TKN  H17  C01  H16  109.00  3.000
 TKN  H17  C01  H15  108.93  3.000
 TKN  H16  C01  H15  108.97  3.000
 TKN  H17  C01  O02  111.77  3.000
 TKN  H16  C01  O02  111.64  3.000
 TKN  H15  C01  O02  106.44  3.000
 TKN  O02  C03  C35  124.93  3.000
 TKN  O02  C03  C04  115.01  3.000
 TKN  C35  C03  C04  120.06  3.000
 TKN  C09  C04  C05  121.48  3.000
 TKN  C05  C04  C03  117.34  3.000
 TKN  C09  C04  C03  121.01  3.000
 TKN  O08  C05  O06  118.83  3.000
 TKN  O08  C05  C04  122.35  3.000
 TKN  O06  C05  C04  118.82  3.000
 TKN  H20  C07  H19  109.46  3.000
 TKN  H20  C07  H18  108.88  3.000
 TKN  H19  C07  H18  109.07  3.000
 TKN  H20  C07  O06  112.25  3.000
 TKN  H19  C07  O06  111.05  3.000
 TKN  H18  C07  O06  106.01  3.000
 TKN  C33  C09  C04  118.29  3.000
 TKN  C04  C09  C10  121.88  3.000
 TKN  C33  C09  C10  119.79  3.000
 TKN  H22  C22  H21  106.00  3.000
 TKN  H22  C22  C23  111.38  3.000
 TKN  H21  C22  C23  109.15  3.000
 TKN  H22  C22  C21  108.29  3.000
 TKN  H21  C22  C21  108.31  3.000
 TKN  C23  C22  C21  113.40  3.000
 TKN  H24  C23  H23  106.82  3.000
 TKN  H24  C23  C24  109.79  3.000
 TKN  H23  C23  C24  111.06  3.000
 TKN  H24  C23  C22  110.15  3.000
 TKN  H23  C23  C22  109.83  3.000
 TKN  C24  C23  C22  109.17  3.000
 TKN  H26  C24  H25  106.56  3.000
 TKN  H26  C24  C25  109.18  3.000
 TKN  H25  C24  C25  109.81  3.000
 TKN  H26  C24  C23  111.37  3.000
 TKN  H25  C24  C23  109.23  3.000
 TKN  C25  C24  C23  110.61  3.000
 TKN  H28  C25  H27  105.87  3.000
 TKN  H28  C25  C24  108.71  3.000
 TKN  H27  C25  C24  108.70  3.000
 TKN  H28  C25  C20  109.80  3.000
 TKN  H27  C25  C20  109.42  3.000
 TKN  C24  C25  C20  114.01  3.000
 TKN  N26  C27  C32  123.08  3.000
 TKN  N26  C27  C28  117.82  3.000
 TKN  C32  C27  C28  119.06  3.000
 TKN  H29  C28  C29  121.15  3.000
 TKN  H29  C28  C27  117.84  3.000
 TKN  C29  C28  C27  121.00  3.000
 TKN  H30  C29  C30  119.89  3.000
 TKN  H30  C29  C28  120.14  3.000
 TKN  C30  C29  C28  119.96  3.000
 TKN  H31  C30  C31  119.85  3.000
 TKN  H31  C30  C29  119.92  3.000
 TKN  C31  C30  C29  120.23  3.000
 TKN  H32  C31  C32  120.54  3.000
 TKN  H32  C31  C30  118.29  3.000
 TKN  C32  C31  C30  121.16  3.000
 TKN  C31  C32  C27  118.39  3.000
 TKN  C27  C32  C19  117.34  3.000
 TKN  C31  C32  C19  124.18  3.000
 TKN  H33  C33  C34  119.95  3.000
 TKN  H33  C33  C09  119.42  3.000
 TKN  C34  C33  C09  120.62  3.000
 TKN  H34  C34  C35  119.01  3.000
 TKN  H34  C34  C33  119.83  3.000
 TKN  C35  C34  C33  121.17  3.000
 TKN  H35  C35  C34  119.65  3.000
 TKN  H35  C35  C03  121.52  3.000
 TKN  C34  C35  C03  118.83  3.000
 TKN  H36  N18  C19  113.92  3.000
 TKN  H36  N18  C17  112.38  3.000
 TKN  C19  N18  C17  125.73  3.000
 TKN  C27  N26  C21  118.57  3.000
 TKN  C07  O06  C05  121.85  3.000
 TKN  C03  O02  C01  118.85  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
 TKN  CONST_01  N26  C21  C20  C19     0.00   0.0  0
 TKN  CONST_02  C30  C31  C32  C19   180.00   0.0  0
 TKN  CONST_03  N26  C27  C32  C19     0.00   0.0  0
 TKN  CONST_04  C28  C27  C32  C19   180.00   0.0  0
 TKN  CONST_05  C32  C19  C20  C21     0.00   0.0  0
 TKN  CONST_06  C32  C27  N26  C21     0.00   0.0  0
 TKN  CONST_07  C28  C27  N26  C21   180.00   0.0  0
 TKN  CONST_08  C31  C32  C19  C20   180.00   0.0  0
 TKN  CONST_09  C27  C32  C19  C20     0.00   0.0  0
 TKN  CONST_10  C27  N26  C21  C20     0.00   0.0  0
 TKN  CONST_11  C33  C09  C04  C03     0.00   0.0  0
 TKN  CONST_12  C33  C34  C35  C03     0.00   0.0  0
 TKN  CONST_13  C34  C33  C09  C04     0.00   0.0  0
 TKN  CONST_14  C34  C35  C03  C04     0.00   0.0  0
 TKN  CONST_15  C35  C34  C33  C09     0.00   0.0  0
 TKN  CONST_16  C35  C03  C04  C09     0.00   0.0  0
 TKN  CONST_17  C30  C31  C32  C27     0.00   0.0  0
 TKN  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 TKN  CONST_19  C31  C32  C27  C28     0.00   0.0  0
 TKN  CONST_20  C31  C30  C29  C28     0.00   0.0  0
 TKN  CONST_21  C32  C31  C30  C29     0.00   0.0  0
 TKN  CONST_22  C32  C27  C28  C29     0.00   0.0  0
 TKN  CONST_23  N26  C27  C28  C29   180.00   0.0  0
 TKN  CONST_24  N26  C27  C32  C31   180.00   0.0  0
 TKN  CONST_25  C34  C33  C09  C10   180.00   0.0  0
 TKN  CONST_26  C03  C04  C09  C10   180.00   0.0  0
 TKN  CONST_27  N18  C19  C20  C21   180.00   0.0  0
 TKN  CONST_28  C33  C09  C04  C05   180.00   0.0  0
 TKN  CONST_29  C35  C03  C04  C05   180.00   0.0  0
 TKN  CONST_30  O02  C03  C04  C09   180.00   0.0  0
 TKN  CONST_31  N18  C19  C20  C25     0.00   0.0  0
 TKN  CONST_32  N18  C19  C32  C27   180.00   0.0  0
 TKN  CONST_33  N18  C19  C32  C31     0.00   0.0  0
 TKN  CONST_34  O02  C03  C35  C34   180.00   0.0  0
 TKN  CONST_35  H32  C31  C32  C19     0.00   0.0  0
 TKN  CONST_36  H34  C34  C35  C03   180.00   0.0  0
 TKN  CONST_37  H33  C33  C09  C04   180.00   0.0  0
 TKN  CONST_38  H35  C35  C03  C04   180.00   0.0  0
 TKN  CONST_39  H30  C29  C28  C27   180.00   0.0  0
 TKN  CONST_40  H31  C30  C29  C28   180.00   0.0  0
 TKN  CONST_41  H29  C28  C29  C30   180.00   0.0  0
 TKN  CONST_44  H36  N18  C19  C20     0.00   0.0  0
 TKN  Var_01    C24  C25  C20  C19  -168.47  30.0  1
 TKN  Var_02    C24  C23  C22  C21   -50.72  30.0  1
 TKN  Var_03    C23  C24  C25  C20   -43.53  30.0  1
 TKN  Var_04    C23  C22  C21  C20    18.73  30.0  1
 TKN  Var_05    C25  C24  C23  C22    63.69  30.0  1
 TKN  Var_06    C33  C09  C10  C11   -79.43  30.0  2
 TKN  Var_07    C04  C03  O02  C01   178.49  30.0  2
 TKN  Var_08    O06  C05  C04  C03    83.09  30.0  2
 TKN  Var_09    C09  C10  C11  C12  -172.37  30.0  3
 TKN  Var_10    C19  N18  C17  C16  -131.13  30.0  3
 TKN  Var_11    H15  C01  O02  C03  -179.58  30.0  3
 TKN  Var_12    C17  C16  C15  C14   179.44   0.0  2
 TKN  Var_13    C13  C12  C11  C10    63.87  30.0  1
 TKN  Var_14    C15  C14  C13  C12   173.29  30.0  3
 TKN  Var_15    C14  C13  C12  C11  -100.48  30.0  3
 TKN  Var_16    C16  C15  C14  C13     6.10  30.0  3
 TKN  Var_17    N18  C17  C16  C15   126.75  30.0  3
 TKN  Var_18    H18  C07  O06  C05   167.82  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
 TKN  plan-1  C10  0.020
 TKN  plan-1  C03  0.020
 TKN  plan-1  C04  0.020
 TKN  plan-1  C05  0.020
 TKN  plan-1  C09  0.020
 TKN  plan-1  C33  0.020
 TKN  plan-1  C34  0.020
 TKN  plan-1  C35  0.020
 TKN  plan-1  H33  0.020
 TKN  plan-1  H34  0.020
 TKN  plan-1  H35  0.020
 TKN  plan-1  O02  0.020
 TKN  plan-2  C19  0.020
 TKN  plan-2  C21  0.020
 TKN  plan-2  C20  0.020
 TKN  plan-2  C22  0.020
 TKN  plan-2  C25  0.020
 TKN  plan-2  C27  0.020
 TKN  plan-2  C28  0.020
 TKN  plan-2  C29  0.020
 TKN  plan-2  C30  0.020
 TKN  plan-2  C31  0.020
 TKN  plan-2  C32  0.020
 TKN  plan-2  N18  0.020
 TKN  plan-2  N26  0.020
 TKN  plan-2  H29  0.020
 TKN  plan-2  H30  0.020
 TKN  plan-2  H31  0.020
 TKN  plan-2  H32  0.020
 TKN  plan-3  C17  0.020
 TKN  plan-3  C19  0.020
 TKN  plan-3  N18  0.020
 TKN  plan-3  H36  0.020
 TKN  plan-4  C14  0.020
 TKN  plan-4  C15  0.020
 TKN  plan-4  C16  0.020
 TKN  plan-4  C17  0.020
 TKN  plan-4  H11  0.020
 TKN  plan-4  H12  0.020
 TKN  plan-5  C04  0.020
 TKN  plan-5  C05  0.020
 TKN  plan-5  O06  0.020
 TKN  plan-5  O08  0.020

