# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 06:15:24 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN3[C@@H]([C@H]4CCC[C@H](N4C(=O)C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1
#
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
 1KT  1KT  1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione  ligand  70  38  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1KT
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
 1KT  O3   O  O     0  -0.488  -0.8410  -3.7921   0.4204
 1KT  C11  C  C     0   0.575  -1.0371  -2.6278   0.7368
 1KT  C12  C  CH1   0  -0.275   0.1482  -1.7080   0.9634
 1KT  N10  N  NT    0  -0.476  -2.2673  -2.1059   0.9100
 1KT  C9   C  CH2   0  -0.349  -3.4150  -2.8606   0.4391
 1KT  C8   C  CH2   0  -0.501  -3.7753  -2.3194  -0.9303
 1KT  C7   C  CR6   0   0.093  -4.0014  -0.8326  -0.8408
 1KT  C6   C  CR16  0  -0.433  -4.7860  -0.2165  -1.8071
 1KT  C5   C  CR6   0   0.421  -5.1307   1.1229  -1.6839
 1KT  O2   O  O2    0  -0.475  -5.8658   1.6501  -2.6802
 1KT  C27  C  CH3   0  -0.440  -6.2643   3.0040  -2.5937
 1KT  C4   C  CR16  0  -0.545  -4.7470   1.8338  -0.5493
 1KT  C3   C  CR6   0   0.425  -3.9741   1.2021   0.4200
 1KT  O1   O  O2    0  -0.481  -3.6385   1.8017   1.5781
 1KT  C26  C  CH3   0  -0.439  -4.0412   3.1357   1.8201
 1KT  C2   C  CR6   0  -0.061  -3.5138  -0.1126   0.2518
 1KT  C1   C  CH1   0  -0.061  -2.5915  -0.7330   1.2932
 1KT  C16  C  CH1   0  -0.171  -1.3181   0.1072   1.5559
 1KT  C15  C  CH2   0  -0.433  -0.8430   0.0488   3.0065
 1KT  C14  C  CH2   0  -0.473  -0.3397  -1.3307   3.4093
 1KT  C13  C  CH2   0  -0.420   0.6762  -1.8383   2.3946
 1KT  N17  N  NT    0  -0.428  -0.2559  -0.3477   0.6826
 1KT  C18  C  C     0   0.443   0.1637   0.3816  -0.3592
 1KT  O4   O  O     0  -0.457  -0.2347   1.4966  -0.6484
 1KT  C19  C  C     0   0.246   1.2315  -0.2246  -1.2669
 1KT  O5   O  O     0  -0.366   0.8722  -0.7820  -2.2794
 1KT  C20  C  CR6   0   0.026   2.6428   0.0020  -0.9075
 1KT  C21  C  CR16  0  -0.440   3.6333  -0.3794  -1.8081
 1KT  C25  C  CR16  0  -0.453   2.9630   0.5725   0.3215
 1KT  C24  C  CR6   0   0.373   4.2980   0.7593   0.6627
 1KT  O8   O  O2    0  -0.458   4.7199   1.2836   1.8216
 1KT  C30  C  CH3   0  -0.447   3.7510   1.6575   2.7820
 1KT  C23  C  CR6   0   0.202   5.3010   0.3797  -0.2344
 1KT  O7   O  O2    0  -0.475   6.5997   0.5289   0.1054
 1KT  C29  C  CH3   0  -0.413   7.1641   1.7918  -0.2378
 1KT  C22  C  CR6   0   0.351   4.9665  -0.1784  -1.4766
 1KT  O6   O  O2    0  -0.459   6.0042  -0.4891  -2.2642
 1KT  C28  C  CH3   0  -0.443   5.7394  -1.0735  -3.5258
 1KT  H1   H  HCH1  0   0.311   0.9267  -2.0314   0.2712
 1KT  H2   H  HCH2  0   0.277  -3.1801  -3.9202   0.4120
 1KT  H3   H  HCH2  0   0.262  -4.2398  -2.7211   1.1417
 1KT  H4   H  HCH2  0   0.258  -2.9808  -2.5592  -1.6433
 1KT  H5   H  HCH2  0   0.262  -4.6818  -2.8019  -1.3011
 1KT  H6   H  HCR6  0   0.252  -5.1576  -0.7900  -2.6482
 1KT  H7   H  HCH3  0   0.229  -6.9258   3.1826  -1.7417
 1KT  H8   H  HCH3  0   0.230  -5.4076   3.6790  -2.5222
 1KT  H9   H  HCH3  0   0.262  -6.8081   3.2244  -3.5089
 1KT  H10  H  HCR6  0   0.302  -5.0590   2.8583  -0.4105
 1KT  H11  H  HCH3  0   0.264  -3.6467   3.3997   2.7976
 1KT  H12  H  HCH3  0   0.232  -3.6346   3.8266   1.0777
 1KT  H13  H  HCH3  0   0.233  -5.1293   3.2346   1.8395
 1KT  H14  H  HCH1  0   0.279  -3.1367  -0.7860   2.2448
 1KT  H15  H  HCH1  0   0.310  -1.5192   1.1426   1.3102
 1KT  H16  H  HCH2  0   0.240  -0.0391   0.7826   3.1225
 1KT  H17  H  HCH2  0   0.258  -1.6579   0.3731   3.6561
 1KT  H18  H  HCH2  0   0.258   0.1166  -1.2870   4.3992
 1KT  H19  H  HCH2  0   0.241  -1.1740  -2.0330   3.4943
 1KT  H20  H  HCH2  0   0.265   0.9372  -2.8809   2.5817
 1KT  H21  H  HCH2  0   0.244   1.6035  -1.2638   2.4678
 1KT  H22  H  HCR6  0   0.294   3.3459  -0.8189  -2.7529
 1KT  H23  H  HCR6  0   0.275   2.1811   0.8708   1.0059
 1KT  H24  H  HCH3  0   0.226   3.1496   0.8021   3.1042
 1KT  H25  H  HCH3  0   0.271   4.2980   2.0401   3.6394
 1KT  H26  H  HCH3  0   0.236   3.0867   2.4411   2.4092
 1KT  H27  H  HCH3  0   0.228   6.6513   2.6127   0.2673
 1KT  H28  H  HCH3  0   0.243   8.2024   1.7738   0.0865
 1KT  H29  H  HCH3  0   0.228   7.1349   1.9657  -1.3155
 1KT  H30  H  HCH3  0   0.266   6.7045  -1.2299  -4.0002
 1KT  H31  H  HCH3  0   0.234   5.2337  -2.0374  -3.4286
 1KT  H32  H  HCH3  0   0.234   5.1361  -0.4184  -4.1592

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
 1KT  C29  O7   single    1.425  0.020  1.425
 1KT  C27  O2   single    1.414  0.020  1.414
 1KT  O7   C23  single    1.351  0.020  1.351
 1KT  O2   C5   single    1.346  0.020  1.346
 1KT  O6   C28  single    1.415  0.020  1.415
 1KT  O6   C22  single    1.339  0.020  1.339
 1KT  C23  C22  aromatic  1.402  0.020  1.402
 1KT  C23  C24  aromatic  1.398  0.020  1.398
 1KT  O8   C24  single    1.340  0.020  1.340
 1KT  O8   C30  single    1.415  0.020  1.415
 1KT  C5   C6   aromatic  1.389  0.020  1.389
 1KT  C5   C4   aromatic  1.393  0.020  1.393
 1KT  C22  C21  aromatic  1.388  0.020  1.388
 1KT  C24  C25  aromatic  1.390  0.020  1.390
 1KT  C6   C7   aromatic  1.389  0.020  1.389
 1KT  C4   C3   aromatic  1.391  0.020  1.391
 1KT  C21  C20  aromatic  1.392  0.020  1.392
 1KT  C25  C20  aromatic  1.392  0.020  1.392
 1KT  C7   C8   single    1.507  0.020  1.507
 1KT  C7   C2   aromatic  1.396  0.020  1.396
 1KT  C3   C2   aromatic  1.403  0.020  1.403
 1KT  C3   O1   single    1.347  0.020  1.347
 1KT  C20  C19  single    1.474  0.020  1.474
 1KT  C8   C9   single    1.516  0.020  1.516
 1KT  C2   C1   single    1.523  0.020  1.523
 1KT  C26  O1   single    1.414  0.020  1.414
 1KT  C9   N10  single    1.452  0.020  1.452
 1KT  C19  C18  single    1.527  0.020  1.527
 1KT  C19  O5   double    1.210  0.020  1.210
 1KT  C1   N10  single    1.462  0.020  1.462
 1KT  C1   C16  single    1.548  0.020  1.548
 1KT  C18  O4   double    1.219  0.020  1.219
 1KT  C18  N17  single    1.339  0.020  1.339
 1KT  N10  C11  single    1.348  0.020  1.348
 1KT  C16  N17  single    1.448  0.020  1.448
 1KT  C16  C15  single    1.527  0.020  1.527
 1KT  N17  C12  single    1.447  0.020  1.447
 1KT  C11  O3   double    1.222  0.020  1.222
 1KT  C11  C12  single    1.517  0.020  1.517
 1KT  C12  C13  single    1.531  0.020  1.531
 1KT  C15  C14  single    1.523  0.020  1.523
 1KT  C13  C14  single    1.523  0.020  1.523
 1KT  C12  H1   single    0.970  0.020  1.090
 1KT  C9   H2   single    0.970  0.020  1.090
 1KT  C9   H3   single    0.970  0.020  1.090
 1KT  C8   H4   single    0.970  0.020  1.090
 1KT  C8   H5   single    0.970  0.020  1.090
 1KT  C6   H6   single    0.930  0.020  1.080
 1KT  C27  H7   single    0.970  0.020  1.090
 1KT  C27  H8   single    0.970  0.020  1.090
 1KT  C27  H9   single    0.970  0.020  1.090
 1KT  C4   H10  single    0.930  0.020  1.080
 1KT  C26  H11  single    0.970  0.020  1.090
 1KT  C26  H12  single    0.970  0.020  1.090
 1KT  C26  H13  single    0.970  0.020  1.090
 1KT  C1   H14  single    0.970  0.020  1.090
 1KT  C16  H15  single    0.970  0.020  1.090
 1KT  C15  H16  single    0.970  0.020  1.090
 1KT  C15  H17  single    0.970  0.020  1.090
 1KT  C14  H18  single    0.970  0.020  1.090
 1KT  C14  H19  single    0.970  0.020  1.090
 1KT  C13  H20  single    0.970  0.020  1.090
 1KT  C13  H21  single    0.970  0.020  1.090
 1KT  C21  H22  single    0.930  0.020  1.080
 1KT  C25  H23  single    0.930  0.020  1.080
 1KT  C30  H24  single    0.970  0.020  1.090
 1KT  C30  H25  single    0.970  0.020  1.090
 1KT  C30  H26  single    0.970  0.020  1.090
 1KT  C29  H27  single    0.970  0.020  1.090
 1KT  C29  H28  single    0.970  0.020  1.090
 1KT  C29  H29  single    0.970  0.020  1.090
 1KT  C28  H30  single    0.970  0.020  1.090
 1KT  C28  H31  single    0.970  0.020  1.090
 1KT  C28  H32  single    0.970  0.020  1.090

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
 1KT  N10  C11  C12  117.34  3.000
 1KT  C12  C11  O3   119.39  3.000
 1KT  N10  C11  O3   123.27  3.000
 1KT  H1   C12  N17  110.80  3.000
 1KT  H1   C12  C13  108.77  3.000
 1KT  N17  C12  C13  110.96  3.000
 1KT  H1   C12  C11  106.44  3.000
 1KT  C13  C12  C11  110.94  3.000
 1KT  N17  C12  C11  108.83  3.000
 1KT  C1   N10  C9   113.44  3.000
 1KT  C1   N10  C11  126.86  3.000
 1KT  C9   N10  C11  118.59  3.000
 1KT  H3   C9   H2   107.70  3.000
 1KT  H3   C9   C8   110.85  3.000
 1KT  H2   C9   C8   112.17  3.000
 1KT  H3   C9   N10  108.77  3.000
 1KT  H2   C9   N10  110.14  3.000
 1KT  C8   C9   N10  107.18  3.000
 1KT  H5   C8   H4   106.55  3.000
 1KT  H5   C8   C7   109.37  3.000
 1KT  H4   C8   C7   111.34  3.000
 1KT  H5   C8   C9   110.27  3.000
 1KT  H4   C8   C9   109.75  3.000
 1KT  C7   C8   C9   109.53  3.000
 1KT  C2   C7   C6   120.86  3.000
 1KT  C2   C7   C8   120.19  3.000
 1KT  C6   C7   C8   118.76  3.000
 1KT  H6   C6   C5   119.61  3.000
 1KT  H6   C6   C7   119.94  3.000
 1KT  C5   C6   C7   120.42  3.000
 1KT  C4   C5   O2   123.61  3.000
 1KT  C4   C5   C6   119.75  3.000
 1KT  O2   C5   C6   116.61  3.000
 1KT  C27  O2   C5   118.94  3.000
 1KT  H9   C27  H8   108.78  3.000
 1KT  H9   C27  H7   108.68  3.000
 1KT  H8   C27  H7   108.80  3.000
 1KT  H9   C27  O2   106.48  3.000
 1KT  H8   C27  O2   111.99  3.000
 1KT  H7   C27  O2   112.00  3.000
 1KT  H10  C4   C3   120.11  3.000
 1KT  H10  C4   C5   120.62  3.000
 1KT  C3   C4   C5   119.26  3.000
 1KT  C2   C3   O1   116.01  3.000
 1KT  O1   C3   C4   122.37  3.000
 1KT  C2   C3   C4   121.61  3.000
 1KT  C26  O1   C3   119.75  3.000
 1KT  H13  C26  H12  108.99  3.000
 1KT  H13  C26  H11  108.88  3.000
 1KT  H12  C26  H11  108.81  3.000
 1KT  H13  C26  O1   111.83  3.000
 1KT  H12  C26  O1   111.97  3.000
 1KT  H11  C26  O1   106.24  3.000
 1KT  C1   C2   C3   119.89  3.000
 1KT  C1   C2   C7   122.44  3.000
 1KT  C3   C2   C7   117.54  3.000
 1KT  H14  C1   C16  106.71  3.000
 1KT  H14  C1   C2   108.16  3.000
 1KT  C16  C1   C2   113.15  3.000
 1KT  H14  C1   N10  106.97  3.000
 1KT  C16  C1   N10  111.83  3.000
 1KT  C2   C1   N10  109.73  3.000
 1KT  H15  C16  N17  107.44  3.000
 1KT  H15  C16  C15  108.05  3.000
 1KT  N17  C16  C15  109.42  3.000
 1KT  H15  C16  C1   109.13  3.000
 1KT  C15  C16  C1   113.35  3.000
 1KT  N17  C16  C1   109.30  3.000
 1KT  H17  C15  H16  106.63  3.000
 1KT  H17  C15  C14  111.01  3.000
 1KT  H16  C15  C14  109.67  3.000
 1KT  H17  C15  C16  108.76  3.000
 1KT  H16  C15  C16  107.67  3.000
 1KT  C14  C15  C16  112.87  3.000
 1KT  H19  C14  H18  105.92  3.000
 1KT  H19  C14  C13  110.28  3.000
 1KT  H18  C14  C13  109.81  3.000
 1KT  H19  C14  C15  110.50  3.000
 1KT  H18  C14  C15  110.00  3.000
 1KT  C13  C14  C15  110.26  3.000
 1KT  H21  C13  H20  106.73  3.000
 1KT  H21  C13  C14  110.24  3.000
 1KT  H20  C13  C14  111.34  3.000
 1KT  H21  C13  C12  108.08  3.000
 1KT  H20  C13  C12  108.92  3.000
 1KT  C14  C13  C12  111.37  3.000
 1KT  C18  N17  C16  121.86  3.000
 1KT  C16  N17  C12  112.53  3.000
 1KT  C18  N17  C12  125.14  3.000
 1KT  C19  C18  O4   116.79  3.000
 1KT  O4   C18  N17  125.48  3.000
 1KT  C19  C18  N17  117.73  3.000
 1KT  C20  C19  O5   123.99  3.000
 1KT  O5   C19  C18  118.20  3.000
 1KT  C20  C19  C18  117.62  3.000
 1KT  C25  C20  C21  121.31  3.000
 1KT  C25  C20  C19  119.90  3.000
 1KT  C21  C20  C19  118.78  3.000
 1KT  H22  C21  C22  121.52  3.000
 1KT  H22  C21  C20  119.19  3.000
 1KT  C22  C21  C20  119.29  3.000
 1KT  H23  C25  C24  120.13  3.000
 1KT  H23  C25  C20  120.36  3.000
 1KT  C24  C25  C20  119.50  3.000
 1KT  C23  C24  O8   115.80  3.000
 1KT  O8   C24  C25  124.54  3.000
 1KT  C23  C24  C25  119.66  3.000
 1KT  C30  O8   C24  118.35  3.000
 1KT  H26  C30  H25  108.82  3.000
 1KT  H26  C30  H24  109.08  3.000
 1KT  H25  C30  H24  108.64  3.000
 1KT  H26  C30  O8   111.98  3.000
 1KT  H25  C30  O8   106.50  3.000
 1KT  H24  C30  O8   111.70  3.000
 1KT  C22  C23  O7   119.75  3.000
 1KT  C22  C23  C24  120.35  3.000
 1KT  O7   C23  C24  119.89  3.000
 1KT  C29  O7   C23  114.71  3.000
 1KT  H29  C29  H28  108.81  3.000
 1KT  H29  C29  H27  108.92  3.000
 1KT  H28  C29  H27  108.83  3.000
 1KT  H29  C29  O7   111.60  3.000
 1KT  H28  C29  O7   106.95  3.000
 1KT  H27  C29  O7   111.64  3.000
 1KT  O6   C22  C23  115.37  3.000
 1KT  C23  C22  C21  119.87  3.000
 1KT  O6   C22  C21  124.75  3.000
 1KT  C28  O6   C22  118.36  3.000
 1KT  H32  C28  H31  108.95  3.000
 1KT  H32  C28  H30  108.88  3.000
 1KT  H31  C28  H30  108.83  3.000
 1KT  H32  C28  O6   111.87  3.000
 1KT  H31  C28  O6   111.80  3.000
 1KT  H30  C28  O6   106.40  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
 1KT  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 1KT  CONST_02  C4   C3   C2   C7      0.00   0.0  0
 1KT  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 1KT  CONST_04  C3   C2   C7   C6      0.00   0.0  0
 1KT  CONST_05  C2   C7   C6   C5      0.00   0.0  0
 1KT  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 1KT  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 1KT  CONST_08  C23  C24  C25  C20     0.00   0.0  0
 1KT  CONST_09  C24  C23  C22  C21     0.00   0.0  0
 1KT  CONST_10  C24  C25  C20  C21     0.00   0.0  0
 1KT  CONST_11  C22  C23  C24  C25     0.00   0.0  0
 1KT  CONST_12  C22  C21  C20  C25     0.00   0.0  0
 1KT  CONST_13  C9   N10  C11  C12   180.00   0.0  0
 1KT  CONST_14  C1   N10  C11  C12     0.00   0.0  0
 1KT  CONST_15  O2   C5   C6   C7    180.00   0.0  0
 1KT  CONST_16  O1   C3   C2   C7    180.00   0.0  0
 1KT  CONST_17  O1   C3   C4   C5    180.00   0.0  0
 1KT  CONST_18  C3   C4   C5   O2    180.00   0.0  0
 1KT  CONST_19  C1   C2   C3   O1      0.00   0.0  0
 1KT  CONST_20  C22  C21  C20  C19   180.00   0.0  0
 1KT  CONST_21  C24  C25  C20  C19   180.00   0.0  0
 1KT  CONST_22  O6   C22  C21  C20   180.00   0.0  0
 1KT  CONST_23  O8   C24  C25  C20   180.00   0.0  0
 1KT  CONST_24  O7   C23  C22  C21   180.00   0.0  0
 1KT  CONST_25  O7   C23  C24  C25   180.00   0.0  0
 1KT  CONST_26  O6   C22  C23  C24   180.00   0.0  0
 1KT  CONST_27  C22  C23  C24  O8    180.00   0.0  0
 1KT  CONST_28  C9   N10  C11  O3      0.00   0.0  0
 1KT  CONST_29  C1   N10  C11  O3    180.00   0.0  0
 1KT  CONST_30  H6   C6   C7   C8      0.00   0.0  0
 1KT  CONST_31  H10  C4   C5   C6    180.00   0.0  0
 1KT  CONST_32  H23  C25  C20  C21   180.00   0.0  0
 1KT  CONST_33  H22  C21  C20  C25   180.00   0.0  0
 1KT  CONST_34  C19  C18  N17  C12     0.00   0.0  0
 1KT  CONST_35  O4   C18  N17  C12   180.00   0.0  0
 1KT  CONST_36  C19  C18  N17  C16   180.00   0.0  0
 1KT  CONST_37  O4   C18  N17  C16     0.00   0.0  0
 1KT  Var_01    C8   C9   N10  C11   -96.69  30.0  1
 1KT  Var_02    C15  C14  C13  C12   -49.75  30.0  3
 1KT  Var_03    C7   C8   C9   N10   -55.32  30.0  1
 1KT  Var_04    C6   C7   C8   C9   -156.96  30.0  1
 1KT  Var_05    C13  C14  C15  C16    50.74  30.0  3
 1KT  Var_06    C4   C5   O2   C27     0.84  30.0  2
 1KT  Var_07    C2   C3   O1   C26   178.89  30.0  2
 1KT  Var_08    C20  C19  C18  N17   -88.42  30.0  2
 1KT  Var_09    C21  C20  C19  C18  -171.36  30.0  2
 1KT  Var_10    C23  C24  O8   C30  -178.54  30.0  2
 1KT  Var_11    C22  C23  O7   C29    91.92  30.0  2
 1KT  Var_12    H7   C27  O2   C5    -63.37  30.0  3
 1KT  Var_13    H11  C26  O1   C3   -179.23  30.0  3
 1KT  Var_14    H24  C30  O8   C24    60.73  30.0  3
 1KT  Var_15    H27  C29  O7   C23    61.23  30.0  3
 1KT  Var_16    H30  C28  O6   C22   179.23  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
 1KT  chir_01  C12  N17  C11  C13  positiv
 1KT  chir_02  C1   N10  C2   C16  positiv
 1KT  chir_03  C16  N17  C15  C1   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
 1KT  plan-1  C19  0.020
 1KT  plan-1  C20  0.020
 1KT  plan-1  C21  0.020
 1KT  plan-1  C25  0.020
 1KT  plan-1  C24  0.020
 1KT  plan-1  O8   0.020
 1KT  plan-1  C23  0.020
 1KT  plan-1  O7   0.020
 1KT  plan-1  C22  0.020
 1KT  plan-1  O6   0.020
 1KT  plan-1  H22  0.020
 1KT  plan-1  H23  0.020
 1KT  plan-2  C8   0.020
 1KT  plan-2  C7   0.020
 1KT  plan-2  C6   0.020
 1KT  plan-2  C5   0.020
 1KT  plan-2  O2   0.020
 1KT  plan-2  C4   0.020
 1KT  plan-2  C3   0.020
 1KT  plan-2  O1   0.020
 1KT  plan-2  C2   0.020
 1KT  plan-2  C1   0.020
 1KT  plan-2  H6   0.020
 1KT  plan-2  H10  0.020
 1KT  plan-3  C12  0.020
 1KT  plan-3  C16  0.020
 1KT  plan-3  N17  0.020
 1KT  plan-3  C18  0.020
 1KT  plan-3  O4   0.020
 1KT  plan-3  C19  0.020
 1KT  plan-4  C18  0.020
 1KT  plan-4  C19  0.020
 1KT  plan-4  O5   0.020
 1KT  plan-4  C20  0.020
 1KT  plan-5  O3   0.020
 1KT  plan-5  C11  0.020
 1KT  plan-5  C12  0.020
 1KT  plan-5  N10  0.020
 1KT  plan-5  C9   0.020
 1KT  plan-5  C1   0.020

