# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:32:11 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5
#
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
 K6K  K6K  3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine  ligand  69  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K6K
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
 K6K  C25   C  CH3   0  -0.422   7.5374   3.8376   0.9532
 K6K  O2    O  O2    0  -0.454   6.9501   2.5399   0.8666
 K6K  C24   C  CR5   0   0.654   7.4137   1.7605  -0.0847
 K6K  N7    N  N     0  -0.370   8.3392   2.0032  -0.9728
 K6K  N6    N  N     0  -0.351   8.4797   0.9010  -1.7509
 K6K  N8    N  N     0  -0.406   6.9284   0.5120  -0.2515
 K6K  C23   C  CR56  0   0.465   7.6290   0.0089  -1.3128
 K6K  C22   C  CR16  0  -0.264   7.3192  -1.3198  -1.6988
 K6K  C21   C  CR16  0  -0.299   6.3712  -1.9713  -0.9963
 K6K  N9    N  N     0  -0.340   5.9574  -0.0853   0.4573
 K6K  C20   C  CR6   0   0.503   5.6920  -1.3161   0.1086
 K6K  N5    N  NT    0  -0.474   4.7892  -2.0076   0.8594
 K6K  C17   C  CH2   0  -0.348   3.9612  -3.0604   0.2867
 K6K  C16   C  CH2   0  -0.412   2.6593  -2.4932  -0.2683
 K6K  C18   C  CH2   0  -0.338   4.1028  -1.3296   1.9494
 K6K  C19   C  CH2   0  -0.420   2.8075  -0.6851   1.4706
 K6K  C15   C  CH1   0  -0.344   1.8914  -1.7234   0.8103
 K6K  C12   C  CR6   0   0.178   0.6244  -1.0983   0.2846
 K6K  C11   C  CR16  0  -0.325  -0.6180  -1.4390   0.8173
 K6K  C10   C  CR16  0  -0.330  -1.7886  -0.8563   0.3633
 K6K  C13   C  CR16  0  -0.307   0.6447  -0.1493  -0.7324
 K6K  C14   C  CR16  0  -0.367  -0.5183   0.4463  -1.2056
 K6K  C9    C  CR6   0   0.375  -1.7486   0.0961  -0.6543
 K6K  O1    O  O2    0  -0.463  -2.9328   0.6126  -1.0380
 K6K  C8    C  CH2   0  -0.187  -2.9513   1.6818  -1.9595
 K6K  C7    C  CH2   0  -0.364  -4.3813   2.1778  -2.0710
 K6K  N4    N  NT    0  -0.487  -4.9204   2.6231  -0.8023
 K6K  C6    C  CH3   0  -0.559  -4.3746   3.8477  -0.2543
 K6K  C5    C  CR6   0   0.548  -5.6820   1.7932  -0.0469
 K6K  C4    C  CR16  0  -0.315  -6.0009   2.1650   1.3211
 K6K  C3    C  CR16  0  -0.262  -6.7762   1.3671   2.0831
 K6K  N2    N  N     0  -0.347  -6.1236   0.6890  -0.5907
 K6K  N3    N  N     0  -0.405  -6.8913  -0.0687   0.2058
 K6K  C2    C  CR56  0   0.461  -7.2624   0.1708   1.5004
 K6K  N1    N  N     0  -0.352  -8.0166  -0.8058   1.9387
 K6K  N     N  N     0  -0.369  -8.1451  -1.6962   0.9250
 K6K  C1    C  CR5   0   0.649  -7.4722  -1.2479  -0.1004
 K6K  O     O  O2    0  -0.454  -7.3236  -1.7806  -1.2937
 K6K  C     C  CH3   0  -0.421  -8.0120  -3.0097  -1.5182
 K6K  H251  H  HCH3  0   0.240   8.6072   3.7738   1.1541
 K6K  H252  H  HCH3  0   0.240   7.3764   4.4063   0.0371
 K6K  H253  H  HCH3  0   0.257   7.0422   4.3357   1.7811
 K6K  H22   H  HCR6  0   0.301   7.8475  -1.7853  -2.5185
 K6K  H21   H  HCR6  0   0.297   6.1368  -2.9928  -1.2493
 K6K  H171  H  HCH2  0   0.271   4.4950  -3.6144  -0.4807
 K6K  H172  H  HCH2  0   0.253   3.7490  -3.7786   1.0835
 K6K  H181  H  HCH2  0   0.250   3.8816  -2.0851   2.7090
 K6K  H182  H  HCH2  0   0.269   4.7633  -0.5965   2.4047
 K6K  H161  H  HCH2  0   0.228   2.8863  -1.8359  -1.1138
 K6K  H162  H  HCH2  0   0.249   2.0467  -3.3104  -0.6560
 K6K  H15   H  HCH1  0   0.240   1.6080  -2.4468   1.5843
 K6K  H191  H  HCH2  0   0.245   2.2969  -0.2218   2.3177
 K6K  H192  H  HCH2  0   0.231   3.0400   0.1151   0.7622
 K6K  H11   H  HCR6  0   0.248  -0.6740  -2.1736   1.6123
 K6K  H13   H  HCR6  0   0.247   1.5858   0.1493  -1.1804
 K6K  H10   H  HCR6  0   0.256  -2.7421  -1.1323   0.7968
 K6K  H14   H  HCR6  0   0.276  -0.4424   1.1733  -2.0029
 K6K  H81C  H  HCH2  0   0.227  -2.2904   2.4904  -1.6253
 K6K  H82C  H  HCH2  0   0.238  -2.6063   1.3646  -2.9503
 K6K  H71C  H  HCH2  0   0.268  -4.3934   3.0144  -2.7725
 K6K  H72C  H  HCH2  0   0.278  -5.0195   1.4012  -2.4851
 K6K  H61C  H  HCH3  0   0.259  -5.1544   4.4826   0.1655
 K6K  H62C  H  HCH3  0   0.245  -3.6161   3.6758   0.5135
 K6K  H63C  H  HCH3  0   0.272  -3.9113   4.4090  -1.0619
 K6K  H4    H  HCR6  0   0.300  -5.6068   3.0770   1.7410
 K6K  H3    H  HCR6  0   0.300  -7.0241   1.6128   3.1057
 K6K  HC1   H  HCH3  0   0.240  -7.6423  -3.7954  -0.8586
 K6K  HC2   H  HCH3  0   0.239  -9.0862  -2.8943  -1.3713
 K6K  HC3   H  HCH3  0   0.256  -7.8141  -3.2800  -2.5509

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
 K6K  C25  O2    single    1.427  0.020  1.427
 K6K  O2   C24   single    1.314  0.020  1.314
 K6K  C24  N7    aromatic  1.305  0.020  1.305
 K6K  C24  N8    aromatic  1.350  0.020  1.350
 K6K  N7   N6    aromatic  1.356  0.020  1.356
 K6K  N6   C23   aromatic  1.308  0.020  1.308
 K6K  N8   C23   aromatic  1.368  0.020  1.368
 K6K  N8   N9    aromatic  1.342  0.020  1.342
 K6K  C23  C22   aromatic  1.418  0.020  1.418
 K6K  C22  C21   aromatic  1.348  0.020  1.348
 K6K  C21  C20   aromatic  1.453  0.020  1.453
 K6K  N9   C20   aromatic  1.306  0.020  1.306
 K6K  C20  N5    single    1.363  0.020  1.363
 K6K  N5   C17   single    1.457  0.020  1.457
 K6K  N5   C18   single    1.456  0.020  1.456
 K6K  C17  C16   single    1.525  0.020  1.525
 K6K  C16  C15   single    1.532  0.020  1.532
 K6K  C18  C19   single    1.524  0.020  1.524
 K6K  C19  C15   single    1.534  0.020  1.534
 K6K  C15  C12   single    1.507  0.020  1.507
 K6K  C12  C11   aromatic  1.394  0.020  1.394
 K6K  C12  C13   aromatic  1.391  0.020  1.391
 K6K  C11  C10   aromatic  1.384  0.020  1.384
 K6K  C10  C9    aromatic  1.394  0.020  1.394
 K6K  C13  C14   aromatic  1.390  0.020  1.390
 K6K  C14  C9    aromatic  1.393  0.020  1.393
 K6K  C9   O1    single    1.348  0.020  1.348
 K6K  O1   C8    single    1.412  0.020  1.412
 K6K  C8   C7    single    1.518  0.020  1.518
 K6K  C7   N4    single    1.449  0.020  1.449
 K6K  N4   C6    single    1.448  0.020  1.448
 K6K  N4   C5    single    1.356  0.020  1.356
 K6K  C5   C4    aromatic  1.453  0.020  1.453
 K6K  C5   N2    aromatic  1.308  0.020  1.308
 K6K  C4   C3    aromatic  1.348  0.020  1.348
 K6K  C3   C2    aromatic  1.417  0.020  1.417
 K6K  N2   N3    aromatic  1.341  0.020  1.341
 K6K  N3   C2    aromatic  1.368  0.020  1.368
 K6K  N3   C1    aromatic  1.350  0.020  1.350
 K6K  C2   N1    aromatic  1.309  0.020  1.309
 K6K  N1   N     aromatic  1.355  0.020  1.355
 K6K  N    C1    aromatic  1.306  0.020  1.306
 K6K  C1   O     single    1.315  0.020  1.315
 K6K  O    C     single    1.427  0.020  1.427
 K6K  C25  H251  single    0.970  0.020  1.090
 K6K  C25  H252  single    0.970  0.020  1.090
 K6K  C25  H253  single    0.970  0.020  1.090
 K6K  C22  H22   single    0.930  0.020  1.080
 K6K  C21  H21   single    0.930  0.020  1.080
 K6K  C17  H171  single    0.970  0.020  1.090
 K6K  C17  H172  single    0.970  0.020  1.090
 K6K  C18  H181  single    0.970  0.020  1.090
 K6K  C18  H182  single    0.970  0.020  1.090
 K6K  C16  H161  single    0.970  0.020  1.090
 K6K  C16  H162  single    0.970  0.020  1.090
 K6K  C15  H15   single    0.970  0.020  1.090
 K6K  C19  H191  single    0.970  0.020  1.090
 K6K  C19  H192  single    0.970  0.020  1.090
 K6K  C11  H11   single    0.930  0.020  1.080
 K6K  C13  H13   single    0.930  0.020  1.080
 K6K  C10  H10   single    0.930  0.020  1.080
 K6K  C14  H14   single    0.930  0.020  1.080
 K6K  C8   H81C  single    0.970  0.020  1.090
 K6K  C8   H82C  single    0.970  0.020  1.090
 K6K  C7   H71C  single    0.970  0.020  1.090
 K6K  C7   H72C  single    0.970  0.020  1.090
 K6K  C6   H61C  single    0.970  0.020  1.090
 K6K  C6   H62C  single    0.970  0.020  1.090
 K6K  C6   H63C  single    0.970  0.020  1.090
 K6K  C4   H4    single    0.930  0.020  1.080
 K6K  C3   H3    single    0.930  0.020  1.080
 K6K  C    HC1   single    0.970  0.020  1.090
 K6K  C    HC2   single    0.970  0.020  1.090
 K6K  C    HC3   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
 K6K  H253  C25  H252  109.51  3.000
 K6K  H253  C25  H251  109.51  3.000
 K6K  H252  C25  H251  109.29  3.000
 K6K  H253  C25  O2    106.00  3.000
 K6K  H252  C25  O2    111.26  3.000
 K6K  H251  C25  O2    111.21  3.000
 K6K  C24   O2   C25   115.97  3.000
 K6K  N8    C24  N7    110.05  3.000
 K6K  N8    C24  O2    120.74  3.000
 K6K  N7    C24  O2    129.22  3.000
 K6K  N6    N7   C24   108.22  3.000
 K6K  C23   N6   N7    107.14  3.000
 K6K  N9    N8   C23   128.07  3.000
 K6K  N9    N8   C24   127.32  3.000
 K6K  C23   N8   C24   104.59  3.000
 K6K  C22   C23  N8    116.36  3.000
 K6K  C22   C23  N6    133.63  3.000
 K6K  N8    C23  N6    110.01  3.000
 K6K  H22   C22  C21   122.08  3.000
 K6K  H22   C22  C23   120.22  3.000
 K6K  C21   C22  C23   117.69  3.000
 K6K  H21   C21  C20   120.27  3.000
 K6K  H21   C21  C22   119.25  3.000
 K6K  C20   C21  C22   120.47  3.000
 K6K  C20   N9   N8    115.16  3.000
 K6K  N5    C20  N9    117.75  3.000
 K6K  N5    C20  C21   119.99  3.000
 K6K  N9    C20  C21   122.19  3.000
 K6K  C18   N5   C17   111.29  3.000
 K6K  C18   N5   C20   119.25  3.000
 K6K  C17   N5   C20   121.78  3.000
 K6K  H172  C17  H171  105.97  3.000
 K6K  H172  C17  C16   110.11  3.000
 K6K  H171  C17  C16   110.61  3.000
 K6K  H172  C17  N5    107.36  3.000
 K6K  H171  C17  N5    111.53  3.000
 K6K  C16   C17  N5    111.07  3.000
 K6K  H162  C16  H161  106.93  3.000
 K6K  H162  C16  C15   110.17  3.000
 K6K  H161  C16  C15   110.25  3.000
 K6K  H162  C16  C17   109.25  3.000
 K6K  H161  C16  C17   109.11  3.000
 K6K  C15   C16  C17   111.03  3.000
 K6K  H182  C18  H181  107.33  3.000
 K6K  H182  C18  C19   111.28  3.000
 K6K  H181  C18  C19   109.77  3.000
 K6K  H182  C18  N5    109.96  3.000
 K6K  H181  C18  N5    107.08  3.000
 K6K  C19   C18  N5    111.25  3.000
 K6K  H192  C19  H191  106.94  3.000
 K6K  H192  C19  C15   110.08  3.000
 K6K  H191  C19  C15   109.98  3.000
 K6K  H192  C19  C18   109.40  3.000
 K6K  H191  C19  C18   109.45  3.000
 K6K  C15   C19  C18   110.89  3.000
 K6K  H15   C15  C12   107.61  3.000
 K6K  H15   C15  C19   107.28  3.000
 K6K  C12   C15  C19   111.80  3.000
 K6K  H15   C15  C16   107.16  3.000
 K6K  C12   C15  C16   112.60  3.000
 K6K  C19   C15  C16   110.11  3.000
 K6K  C13   C12  C11   117.33  3.000
 K6K  C13   C12  C15   121.70  3.000
 K6K  C11   C12  C15   120.96  3.000
 K6K  H11   C11  C10   118.83  3.000
 K6K  H11   C11  C12   119.47  3.000
 K6K  C10   C11  C12   121.70  3.000
 K6K  H10   C10  C9    119.43  3.000
 K6K  H10   C10  C11   120.40  3.000
 K6K  C9    C10  C11   120.17  3.000
 K6K  H13   C13  C14   117.88  3.000
 K6K  H13   C13  C12   120.18  3.000
 K6K  C14   C13  C12   121.94  3.000
 K6K  H14   C14  C9    121.52  3.000
 K6K  H14   C14  C13   118.70  3.000
 K6K  C9    C14  C13   119.78  3.000
 K6K  O1    C9   C14   124.54  3.000
 K6K  O1    C9   C10   116.38  3.000
 K6K  C14   C9   C10   119.07  3.000
 K6K  C8    O1   C9    119.19  3.000
 K6K  H82C  C8   H81C  107.41  3.000
 K6K  H82C  C8   C7    108.95  3.000
 K6K  H81C  C8   C7    110.45  3.000
 K6K  H82C  C8   O1    111.51  3.000
 K6K  H81C  C8   O1    110.59  3.000
 K6K  C7    C8   O1    107.93  3.000
 K6K  H72C  C7   H71C  107.23  3.000
 K6K  H72C  C7   N4    109.56  3.000
 K6K  H71C  C7   N4    108.84  3.000
 K6K  H72C  C7   C8    110.34  3.000
 K6K  H71C  C7   C8    107.94  3.000
 K6K  N4    C7   C8    112.75  3.000
 K6K  C5    N4   C6    121.22  3.000
 K6K  C5    N4   C7    120.57  3.000
 K6K  C6    N4   C7    116.81  3.000
 K6K  H63C  C6   H62C  107.90  3.000
 K6K  H63C  C6   H61C  106.88  3.000
 K6K  H62C  C6   H61C  108.52  3.000
 K6K  H63C  C6   N4    108.42  3.000
 K6K  H62C  C6   N4    113.22  3.000
 K6K  H61C  C6   N4    111.63  3.000
 K6K  N2    C5   C4    122.24  3.000
 K6K  N2    C5   N4    118.34  3.000
 K6K  C4    C5   N4    119.41  3.000
 K6K  H4    C4   C3    119.37  3.000
 K6K  H4    C4   C5    120.18  3.000
 K6K  C3    C4   C5    120.45  3.000
 K6K  H3    C3   C2    120.16  3.000
 K6K  H3    C3   C4    122.15  3.000
 K6K  C2    C3   C4    117.68  3.000
 K6K  N3    N2   C5    115.06  3.000
 K6K  C1    N3   C2    104.53  3.000
 K6K  C1    N3   N2    127.26  3.000
 K6K  C2    N3   N2    128.21  3.000
 K6K  N1    C2   N3    110.03  3.000
 K6K  N1    C2   C3    133.61  3.000
 K6K  N3    C2   C3    116.36  3.000
 K6K  N     N1   C2    107.11  3.000
 K6K  C1    N    N1    108.24  3.000
 K6K  O     C1   N     129.17  3.000
 K6K  O     C1   N3    120.73  3.000
 K6K  N     C1   N3    110.09  3.000
 K6K  C     O    C1    115.93  3.000
 K6K  HC3   C    HC2   109.52  3.000
 K6K  HC3   C    HC1   109.52  3.000
 K6K  HC2   C    HC1   109.19  3.000
 K6K  HC3   C    O     106.04  3.000
 K6K  HC2   C    O     111.28  3.000
 K6K  HC1   C    O     111.23  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
 K6K  CONST_01  C23   N6   N7   C24     0.00   0.0  0
 K6K  CONST_02  N6    C23  N8   C24     0.00   0.0  0
 K6K  CONST_03  C22   C23  N8   C24   180.00   0.0  0
 K6K  CONST_04  C20   N9   N8   C24   180.00   0.0  0
 K6K  CONST_05  C23   N8   C24  N7      0.00   0.0  0
 K6K  CONST_06  N9    N8   C24  N7    180.00   0.0  0
 K6K  CONST_07  N8    C23  N6   N7      0.00   0.0  0
 K6K  CONST_08  C22   C23  N6   N7    180.00   0.0  0
 K6K  CONST_09  N8    C24  N7   N6      0.00   0.0  0
 K6K  CONST_10  N9    N8   C23  N6    180.00   0.0  0
 K6K  CONST_11  C21   C22  C23  N6    180.00   0.0  0
 K6K  CONST_12  C21   C22  C23  N8      0.00   0.0  0
 K6K  CONST_13  C21   C20  N9   N8      0.00   0.0  0
 K6K  CONST_14  C20   N9   N8   C23     0.00   0.0  0
 K6K  CONST_15  C20   C21  C22  C23     0.00   0.0  0
 K6K  CONST_16  N9    N8   C23  C22     0.00   0.0  0
 K6K  CONST_17  N9    C20  C21  C22     0.00   0.0  0
 K6K  CONST_18  C9    C10  C11  C12     0.00   0.0  0
 K6K  CONST_19  C9    C14  C13  C12     0.00   0.0  0
 K6K  CONST_20  C14   C13  C12  C11     0.00   0.0  0
 K6K  CONST_21  C14   C9   C10  C11     0.00   0.0  0
 K6K  CONST_22  C13   C12  C11  C10     0.00   0.0  0
 K6K  CONST_23  C13   C14  C9   C10     0.00   0.0  0
 K6K  CONST_24  C2    C3   C4   C5      0.00   0.0  0
 K6K  CONST_25  C2    N3   N2   C5      0.00   0.0  0
 K6K  CONST_26  C1    N3   N2   C5    180.00   0.0  0
 K6K  CONST_27  N3    N2   C5   C4      0.00   0.0  0
 K6K  CONST_28  N3    C2   C3   C4      0.00   0.0  0
 K6K  CONST_29  N1    C2   C3   C4    180.00   0.0  0
 K6K  CONST_30  N2    C5   C4   C3      0.00   0.0  0
 K6K  CONST_31  N2    N3   C2   C3      0.00   0.0  0
 K6K  CONST_32  C1    N3   C2   C3    180.00   0.0  0
 K6K  CONST_33  N     N1   C2   C3    180.00   0.0  0
 K6K  CONST_34  N1    C2   N3   N2    180.00   0.0  0
 K6K  CONST_35  N     C1   N3   N2    180.00   0.0  0
 K6K  CONST_36  N     N1   C2   N3      0.00   0.0  0
 K6K  CONST_37  N1    N    C1   N3      0.00   0.0  0
 K6K  CONST_38  N     C1   N3   C2      0.00   0.0  0
 K6K  CONST_39  C1    N    N1   C2      0.00   0.0  0
 K6K  CONST_40  C1    N3   C2   N1      0.00   0.0  0
 K6K  CONST_41  N5    C20  N9   N8    180.00   0.0  0
 K6K  CONST_42  N5    C20  C21  C22   180.00   0.0  0
 K6K  CONST_43  C10   C11  C12  C15   180.00   0.0  0
 K6K  CONST_44  C14   C13  C12  C15   180.00   0.0  0
 K6K  CONST_45  N6    N7   C24  O2    180.00   0.0  0
 K6K  CONST_46  C23   N8   C24  O2    180.00   0.0  0
 K6K  CONST_47  N9    N8   C24  O2      0.00   0.0  0
 K6K  CONST_48  O1    C9   C10  C11   180.00   0.0  0
 K6K  CONST_49  O1    C9   C14  C13   180.00   0.0  0
 K6K  CONST_50  C3    C4   C5   N4    180.00   0.0  0
 K6K  CONST_51  N3    N2   C5   N4    180.00   0.0  0
 K6K  CONST_52  O     C1   N3   N2      0.00   0.0  0
 K6K  CONST_53  O     C1   N3   C2    180.00   0.0  0
 K6K  CONST_54  O     C1   N    N1    180.00   0.0  0
 K6K  CONST_55  H22   C22  C23  N6      0.00   0.0  0
 K6K  CONST_56  H21   C21  C22  C23   180.00   0.0  0
 K6K  CONST_57  H11   C11  C12  C15     0.00   0.0  0
 K6K  CONST_58  H13   C13  C12  C15     0.00   0.0  0
 K6K  CONST_59  H10   C10  C11  C12   180.00   0.0  0
 K6K  CONST_60  H14   C14  C13  C12   180.00   0.0  0
 K6K  CONST_61  H3    C3   C4   C5    180.00   0.0  0
 K6K  CONST_62  H4    C4   C5   N2    180.00   0.0  0
 K6K  CONST_63  C4    C5   N4   C7    180.00   0.0  0
 K6K  CONST_64  N2    C5   N4   C7      0.00   0.0  0
 K6K  CONST_65  C4    C5   N4   C6      0.00   0.0  0
 K6K  CONST_66  N2    C5   N4   C6    180.00   0.0  0
 K6K  Var_01    C17   N5   C20  C21   -32.28  30.0  2
 K6K  Var_02    C16   C17  N5   C20   -89.07  30.0  1
 K6K  Var_03    C19   C18  N5   C20    89.88  30.0  1
 K6K  Var_04    C15   C16  C17  N5    -56.23  30.0  1
 K6K  Var_05    C15   C19  C18  N5     56.13  30.0  1
 K6K  Var_06    N7    C24  O2   C25    -0.21  30.0  2
 K6K  Var_07    C7    C8   O1   C9   -172.73  30.0  3
 K6K  Var_08    C5    N4   C7   C8    -96.62  30.0  3
 K6K  Var_09    H251  C25  O2   C24   -61.03  30.0  3
 K6K  Var_10    H61C  C6   N4   C5    -55.44  30.0  3
 K6K  Var_11    HC1   C    O    C1    -63.28  30.0  3
 K6K  Var_12    N4    C7   C8   O1     58.92  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
 K6K  chir_01  C15  C16  C19  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
 K6K  plan-1  C15  0.020
 K6K  plan-1  C12  0.020
 K6K  plan-1  C11  0.020
 K6K  plan-1  C10  0.020
 K6K  plan-1  C13  0.020
 K6K  plan-1  C14  0.020
 K6K  plan-1  C9   0.020
 K6K  plan-1  O1   0.020
 K6K  plan-1  H11  0.020
 K6K  plan-1  H13  0.020
 K6K  plan-1  H10  0.020
 K6K  plan-1  H14  0.020
 K6K  plan-2  O2   0.020
 K6K  plan-2  C24  0.020
 K6K  plan-2  N7   0.020
 K6K  plan-2  N6   0.020
 K6K  plan-2  N8   0.020
 K6K  plan-2  C23  0.020
 K6K  plan-2  C22  0.020
 K6K  plan-2  C21  0.020
 K6K  plan-2  N9   0.020
 K6K  plan-2  C20  0.020
 K6K  plan-2  N5   0.020
 K6K  plan-2  H22  0.020
 K6K  plan-2  H21  0.020
 K6K  plan-3  N4   0.020
 K6K  plan-3  C5   0.020
 K6K  plan-3  C4   0.020
 K6K  plan-3  C3   0.020
 K6K  plan-3  N2   0.020
 K6K  plan-3  N3   0.020
 K6K  plan-3  C2   0.020
 K6K  plan-3  N1   0.020
 K6K  plan-3  N    0.020
 K6K  plan-3  C1   0.020
 K6K  plan-3  O    0.020
 K6K  plan-3  H4   0.020
 K6K  plan-3  H3   0.020
 K6K  plan-4  C7   0.020
 K6K  plan-4  N4   0.020
 K6K  plan-4  C6   0.020
 K6K  plan-4  C5   0.020

