# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:08:00 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24
#
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
 K3N  K3N  3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide  ligand  74  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K3N
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
 K3N  C29  C  CH1   0  -0.384  -3.4557   2.0848   0.1968
 K3N  C28  C  CH2   0  -0.420  -3.9982   2.3890  -1.2083
 K3N  C27  C  CH2   0  -0.434  -5.2470   3.2587  -1.1266
 K3N  C26  C  CH2   0  -0.443  -6.3198   2.5996  -0.2667
 K3N  C25  C  CH2   0  -0.426  -5.7918   2.2798   1.1276
 K3N  C23  C  C     0   0.592  -4.7637   0.0068   0.6864
 K3N  C5   C  C     0   0.340   4.5967  -1.3616  -0.0008
 K3N  C6   C  CSP   0  -0.132   3.5038  -0.4099  -0.0562
 K3N  C1   C  CH3   0  -0.662  10.7708  -0.5255   0.0993
 K3N  C8   C  CR6   0  -0.178   1.4873   1.2689  -0.1216
 K3N  C9   C  CR6   0   0.372   1.7330   2.6504  -0.2688
 K3N  C2   C  CH2   0  -0.423   9.5540  -1.4401   0.0921
 K3N  C10  C  CH3   0  -0.444   3.3220   4.3895  -0.5075
 K3N  C3   C  CH2   0  -0.469   8.2466  -0.6600   0.0427
 K3N  C4   C  CH2   0  -0.242   7.0351  -1.5779   0.0356
 K3N  C11  C  CR16  0  -0.377   0.6530   3.5239  -0.2852
 K3N  C13  C  CR6   0   0.034  -0.9037   1.6757  -0.0064
 K3N  C16  C  CH1   0  -0.075  -3.6721  -2.1033  -0.0075
 K3N  C12  C  CR16  0  -0.306  -0.6389   3.0364  -0.1518
 K3N  C14  C  CR16  0  -0.303   0.1850   0.8039   0.0026
 K3N  C15  C  C     0   0.291  -2.2782   1.1620   0.1239
 K3N  C17  C  CH2   0  -0.423  -3.2590  -2.3939  -1.4472
 K3N  C18  C  CH2   0  -0.443  -3.2012  -3.8740  -1.8216
 K3N  C19  C  CH2   0  -0.441  -2.0243  -4.6178  -1.1875
 K3N  C20  C  CH2   0  -0.426  -2.2856  -5.1894   0.2074
 K3N  C21  C  CH2   0  -0.450  -3.1445  -4.3211   1.1265
 K3N  C22  C  CH2   0  -0.435  -2.8605  -2.8183   1.0768
 K3N  C24  C  CH1   0  -0.383  -4.5163   1.4430   1.0893
 K3N  N1   N  NH1   0  -0.639   5.8115  -0.8020  -0.0178
 K3N  N2   N  N     0  -0.251  -2.4239  -0.1048   0.1364
 K3N  N3   N  NT    0  -0.368  -3.6641  -0.6555   0.2216
 K3N  O1   O  O     0  -0.480   4.3934  -2.5665   0.0588
 K3N  O3   O  O     0  -0.470  -5.8423  -0.5460   0.8201
 K3N  H1   H  HCH1  0   0.274  -3.1705   3.0279   0.6691
 K3N  H2   H  HCH2  0   0.250  -3.2274   2.8834  -1.8039
 K3N  H3   H  HCH2  0   0.229  -4.2364   1.4528  -1.7250
 K3N  H4   H  HCH2  0   0.217  -4.9827   4.2325  -0.7006
 K3N  H5   H  HCH2  0   0.237  -5.6303   3.4519  -2.1309
 K3N  H6   H  HCH2  0   0.236  -7.1918   3.2523  -0.1866
 K3N  H7   H  HCH2  0   0.221  -6.6639   1.6830  -0.7548
 K3N  H8   H  HCH2  0   0.233  -5.5571   3.2146   1.6455
 K3N  H9   H  HCH2  0   0.243  -6.5530   1.7783   1.7253
 K3N  H10  H  HCH3  0   0.219  10.7582   0.1382   0.9654
 K3N  H11  H  HCH3  0   0.230  11.6992  -1.0961   0.1328
 K3N  H12  H  HCH3  0   0.219  10.7983   0.0988  -0.7956
 K3N  H13  H  HCH2  0   0.220   9.6071  -2.1162  -0.7663
 K3N  H14  H  HCH2  0   0.220   9.5653  -2.0754   0.9827
 K3N  H15  H  HCH3  0   0.267   4.4047   4.4528  -0.5704
 K3N  H16  H  HCH3  0   0.237   2.8878   4.8177  -1.4135
 K3N  H17  H  HCH3  0   0.237   2.9812   4.9611   0.3584
 K3N  H18  H  HCH2  0   0.231   8.1900   0.0131   0.9044
 K3N  H19  H  HCH2  0   0.231   8.2321  -0.0287  -0.8520
 K3N  H20  H  HCH2  0   0.237   7.0846  -2.2529  -0.8236
 K3N  H21  H  HCH2  0   0.238   7.0366  -2.2028   0.9330
 K3N  H22  H  HCR6  0   0.293   0.7951   4.5894  -0.3973
 K3N  H23  H  HCH1  0   0.249  -4.7103  -2.4154   0.1108
 K3N  H24  H  HCR6  0   0.264  -1.4439   3.7581  -0.1666
 K3N  H25  H  HCR6  0   0.271   0.0208  -0.2590   0.1157
 K3N  H26  H  HCH2  0   0.230  -3.9690  -1.8837  -2.1047
 K3N  H27  H  HCH2  0   0.224  -2.2787  -1.9499  -1.6430
 K3N  H28  H  HCH2  0   0.218  -4.1477  -4.3675  -1.5777
 K3N  H29  H  HCH2  0   0.234  -3.1087  -3.9300  -2.9087
 K3N  H30  H  HCH2  0   0.230  -1.7135  -5.4392  -1.8381
 K3N  H31  H  HCH2  0   0.214  -1.1678  -3.9370  -1.1530
 K3N  H32  H  HCH2  0   0.219  -2.7696  -6.1657   0.1140
 K3N  H33  H  HCH2  0   0.219  -1.3219  -5.3812   0.6872
 K3N  H34  H  HCH2  0   0.217  -4.2036  -4.4811   0.9016
 K3N  H35  H  HCH2  0   0.235  -3.0103  -4.6760   2.1509
 K3N  H36  H  HCH2  0   0.231  -1.7912  -2.6245   0.9526
 K3N  H37  H  HCH2  0   0.236  -3.1438  -2.3788   2.0370
 K3N  H38  H  HCH1  0   0.302  -4.1077   1.3830   2.1081
 K3N  H39  H  HNH1  0   0.410   5.8802   0.2022  -0.0715
 K3N  O2   O  O2    0  -0.447   3.0110   3.0118  -0.3784
 K3N  C7   C  CSP   0   0.324   2.5787   0.3622  -0.0897

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
 K3N  C21  C20  single    1.528  0.020  1.528
 K3N  C21  C22  single    1.530  0.020  1.530
 K3N  C20  C19  single    1.530  0.020  1.530
 K3N  C22  C16  single    1.532  0.020  1.532
 K3N  O3   C23  double    1.219  0.020  1.219
 K3N  C19  C18  single    1.530  0.020  1.530
 K3N  C16  N3   single    1.466  0.020  1.466
 K3N  C16  C17  single    1.526  0.020  1.526
 K3N  C18  C17  single    1.528  0.020  1.528
 K3N  C23  N3   single    1.365  0.020  1.365
 K3N  C23  C24  single    1.512  0.020  1.512
 K3N  N3   N2   single    1.360  0.020  1.360
 K3N  C1   C2   single    1.522  0.020  1.522
 K3N  C25  C24  single    1.526  0.020  1.526
 K3N  C25  C26  single    1.525  0.020  1.525
 K3N  C24  C29  single    1.528  0.020  1.528
 K3N  N2   C15  double    1.275  0.020  1.275
 K3N  C3   C4   single    1.520  0.020  1.520
 K3N  C3   C2   single    1.523  0.020  1.523
 K3N  C4   N1   single    1.450  0.020  1.450
 K3N  C26  C27  single    1.525  0.020  1.525
 K3N  N1   C5   single    1.338  0.020  1.338
 K3N  C15  C29  single    1.498  0.020  1.498
 K3N  C15  C13  single    1.473  0.020  1.473
 K3N  C29  C28  single    1.537  0.020  1.537
 K3N  C27  C28  single    1.524  0.020  1.524
 K3N  C14  C13  aromatic  1.395  0.020  1.395
 K3N  C14  C8   aromatic  1.388  0.020  1.388
 K3N  C13  C12  aromatic  1.394  0.020  1.394
 K3N  C5   C6   single    1.450  0.020  1.450
 K3N  C5   O1   double    1.223  0.020  1.223
 K3N  C6   C7   triple    1.205  0.020  1.205
 K3N  C7   C8   single    1.419  0.020  1.419
 K3N  C8   C9   aromatic  1.411  0.020  1.411
 K3N  C12  C11  aromatic  1.387  0.020  1.387
 K3N  C9   C11  aromatic  1.389  0.020  1.389
 K3N  C9   O2   single    1.333  0.020  1.333
 K3N  O2   C10  single    1.418  0.020  1.418
 K3N  C29  H1   single    0.970  0.020  1.090
 K3N  C28  H2   single    0.970  0.020  1.090
 K3N  C28  H3   single    0.970  0.020  1.090
 K3N  C27  H4   single    0.970  0.020  1.090
 K3N  C27  H5   single    0.970  0.020  1.090
 K3N  C26  H6   single    0.970  0.020  1.090
 K3N  C26  H7   single    0.970  0.020  1.090
 K3N  C25  H8   single    0.970  0.020  1.090
 K3N  C25  H9   single    0.970  0.020  1.090
 K3N  C1   H10  single    0.970  0.020  1.090
 K3N  C1   H11  single    0.970  0.020  1.090
 K3N  C1   H12  single    0.970  0.020  1.090
 K3N  C2   H13  single    0.970  0.020  1.090
 K3N  C2   H14  single    0.970  0.020  1.090
 K3N  C10  H15  single    0.970  0.020  1.090
 K3N  C10  H16  single    0.970  0.020  1.090
 K3N  C10  H17  single    0.970  0.020  1.090
 K3N  C3   H18  single    0.970  0.020  1.090
 K3N  C3   H19  single    0.970  0.020  1.090
 K3N  C4   H20  single    0.970  0.020  1.090
 K3N  C4   H21  single    0.970  0.020  1.090
 K3N  C11  H22  single    0.930  0.020  1.080
 K3N  C16  H23  single    0.970  0.020  1.090
 K3N  C12  H24  single    0.930  0.020  1.080
 K3N  C14  H25  single    0.930  0.020  1.080
 K3N  C17  H26  single    0.970  0.020  1.090
 K3N  C17  H27  single    0.970  0.020  1.090
 K3N  C18  H28  single    0.970  0.020  1.090
 K3N  C18  H29  single    0.970  0.020  1.090
 K3N  C19  H30  single    0.970  0.020  1.090
 K3N  C19  H31  single    0.970  0.020  1.090
 K3N  C20  H32  single    0.970  0.020  1.090
 K3N  C20  H33  single    0.970  0.020  1.090
 K3N  C21  H34  single    0.970  0.020  1.090
 K3N  C21  H35  single    0.970  0.020  1.090
 K3N  C22  H36  single    0.970  0.020  1.090
 K3N  C22  H37  single    0.970  0.020  1.090
 K3N  C24  H38  single    0.970  0.020  1.090
 K3N  N1   H39  single    0.860  0.020  1.020

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
 K3N  H1   C29  C24  106.93  3.000
 K3N  H1   C29  C15  110.34  3.000
 K3N  C24  C29  C15  108.39  3.000
 K3N  H1   C29  C28  108.45  3.000
 K3N  C15  C29  C28  110.80  3.000
 K3N  C24  C29  C28  111.86  3.000
 K3N  H3   C28  H2   106.44  3.000
 K3N  H3   C28  C27  109.56  3.000
 K3N  H2   C28  C27  110.44  3.000
 K3N  H3   C28  C29  109.81  3.000
 K3N  H2   C28  C29  109.82  3.000
 K3N  C27  C28  C29  110.69  3.000
 K3N  H5   C27  H4   106.57  3.000
 K3N  H5   C27  C26  110.38  3.000
 K3N  H4   C27  C26  109.56  3.000
 K3N  H5   C27  C28  109.83  3.000
 K3N  H4   C27  C28  109.30  3.000
 K3N  C26  C27  C28  111.11  3.000
 K3N  H7   C26  H6   106.40  3.000
 K3N  H7   C26  C25  109.95  3.000
 K3N  H6   C26  C25  109.56  3.000
 K3N  H7   C26  C27  109.38  3.000
 K3N  H6   C26  C27  110.17  3.000
 K3N  C25  C26  C27  111.27  3.000
 K3N  H9   C25  H8   106.46  3.000
 K3N  H9   C25  C24  110.19  3.000
 K3N  H8   C25  C24  107.52  3.000
 K3N  H9   C25  C26  110.86  3.000
 K3N  H8   C25  C26  109.14  3.000
 K3N  C24  C25  C26  112.43  3.000
 K3N  O3   C23  N3   121.99  3.000
 K3N  N3   C23  C24  114.82  3.000
 K3N  O3   C23  C24  123.10  3.000
 K3N  O1   C5   N1   124.30  3.000
 K3N  O1   C5   C6   121.53  3.000
 K3N  N1   C5   C6   114.17  3.000
 K3N  C7   C6   C5   180.00  3.000
 K3N  H12  C1   H11  107.65  3.000
 K3N  H12  C1   H10  107.64  3.000
 K3N  H11  C1   H10  107.69  3.000
 K3N  H12  C1   C2   111.09  3.000
 K3N  H11  C1   C2   111.49  3.000
 K3N  H10  C1   C2   111.10  3.000
 K3N  C14  C8   C9   120.04  3.000
 K3N  C9   C8   C7   119.61  3.000
 K3N  C14  C8   C7   120.35  3.000
 K3N  O2   C9   C11  125.04  3.000
 K3N  O2   C9   C8   116.18  3.000
 K3N  C11  C9   C8   118.79  3.000
 K3N  H14  C2   H13  106.22  3.000
 K3N  H14  C2   C3   109.43  3.000
 K3N  H13  C2   C3   109.43  3.000
 K3N  H14  C2   C1   109.68  3.000
 K3N  H13  C2   C1   109.65  3.000
 K3N  C3   C2   C1   112.24  3.000
 K3N  H17  C10  H16  109.17  3.000
 K3N  H17  C10  H15  109.05  3.000
 K3N  H16  C10  H15  108.99  3.000
 K3N  H17  C10  O2   111.58  3.000
 K3N  H16  C10  O2   111.67  3.000
 K3N  H15  C10  O2   106.29  3.000
 K3N  H19  C3   H18  106.74  3.000
 K3N  H19  C3   C4   109.50  3.000
 K3N  H18  C3   C4   109.49  3.000
 K3N  H19  C3   C2   109.46  3.000
 K3N  H18  C3   C2   109.49  3.000
 K3N  C4   C3   C2   112.02  3.000
 K3N  H21  C4   H20  106.97  3.000
 K3N  H21  C4   N1   109.71  3.000
 K3N  H20  C4   N1   109.85  3.000
 K3N  H21  C4   C3   109.89  3.000
 K3N  H20  C4   C3   109.89  3.000
 K3N  N1   C4   C3   110.47  3.000
 K3N  H22  C11  C12  118.62  3.000
 K3N  H22  C11  C9   121.26  3.000
 K3N  C12  C11  C9   120.13  3.000
 K3N  C15  C13  C14  120.65  3.000
 K3N  C14  C13  C12  117.55  3.000
 K3N  C15  C13  C12  121.80  3.000
 K3N  H23  C16  N3   105.72  3.000
 K3N  H23  C16  C22  107.11  3.000
 K3N  N3   C16  C22  110.34  3.000
 K3N  H23  C16  C17  107.80  3.000
 K3N  N3   C16  C17  109.52  3.000
 K3N  C22  C16  C17  115.83  3.000
 K3N  H24  C12  C13  120.77  3.000
 K3N  H24  C12  C11  117.22  3.000
 K3N  C13  C12  C11  122.01  3.000
 K3N  H25  C14  C13  119.76  3.000
 K3N  H25  C14  C8   118.75  3.000
 K3N  C13  C14  C8   121.49  3.000
 K3N  N2   C15  C13  116.99  3.000
 K3N  C13  C15  C29  121.53  3.000
 K3N  N2   C15  C29  121.45  3.000
 K3N  H27  C17  H26  106.54  3.000
 K3N  H27  C17  C18  108.38  3.000
 K3N  H26  C17  C18  109.22  3.000
 K3N  H27  C17  C16  109.53  3.000
 K3N  H26  C17  C16  107.62  3.000
 K3N  C18  C17  C16  115.21  3.000
 K3N  H29  C18  H28  105.76  3.000
 K3N  H29  C18  C19  108.81  3.000
 K3N  H28  C18  C19  110.71  3.000
 K3N  H29  C18  C17  107.26  3.000
 K3N  H28  C18  C17  110.44  3.000
 K3N  C19  C18  C17  113.49  3.000
 K3N  H31  C19  H30  105.29  3.000
 K3N  H31  C19  C20  109.71  3.000
 K3N  H30  C19  C20  108.09  3.000
 K3N  H31  C19  C18  108.21  3.000
 K3N  H30  C19  C18  109.72  3.000
 K3N  C20  C19  C18  115.35  3.000
 K3N  H33  C20  H32  105.72  3.000
 K3N  H33  C20  C21  109.33  3.000
 K3N  H32  C20  C21  108.05  3.000
 K3N  H33  C20  C19  108.36  3.000
 K3N  H32  C20  C19  109.34  3.000
 K3N  C21  C20  C19  115.60  3.000
 K3N  H35  C21  H34  105.31  3.000
 K3N  H35  C21  C22  109.07  3.000
 K3N  H34  C21  C22  108.45  3.000
 K3N  H35  C21  C20  108.08  3.000
 K3N  H34  C21  C20  109.70  3.000
 K3N  C22  C21  C20  115.73  3.000
 K3N  H37  C22  H36  106.37  3.000
 K3N  H37  C22  C21  108.55  3.000
 K3N  H36  C22  C21  111.04  3.000
 K3N  H37  C22  C16  107.27  3.000
 K3N  H36  C22  C16  110.79  3.000
 K3N  C21  C22  C16  112.53  3.000
 K3N  H38  C24  C23  104.83  3.000
 K3N  H38  C24  C25  108.51  3.000
 K3N  C23  C24  C25  113.01  3.000
 K3N  H38  C24  C29  107.84  3.000
 K3N  C25  C24  C29  111.39  3.000
 K3N  C23  C24  C29  110.91  3.000
 K3N  H39  N1   C4   118.53  3.000
 K3N  H39  N1   C5   118.64  3.000
 K3N  C4   N1   C5   122.83  3.000
 K3N  N3   N2   C15  120.48  3.000
 K3N  N2   N3   C16  113.28  3.000
 K3N  N2   N3   C23  124.02  3.000
 K3N  C16  N3   C23  121.87  3.000
 K3N  C10  O2   C9   118.77  3.000
 K3N  C8   C7   C6   180.00  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
 K3N  CONST_01  C12  C13  C14  C8      0.00   0.0  0
 K3N  CONST_02  C12  C11  C9   C8      0.00   0.0  0
 K3N  CONST_03  C13  C14  C8   C9      0.00   0.0  0
 K3N  CONST_04  C13  C12  C11  C9      0.00   0.0  0
 K3N  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 K3N  CONST_06  C14  C8   C9   C11     0.00   0.0  0
 K3N  CONST_07  C15  C13  C14  C8    180.00   0.0  0
 K3N  CONST_08  C15  C13  C12  C11   180.00   0.0  0
 K3N  CONST_09  C24  C23  N3   C16   180.00   0.0  0
 K3N  CONST_10  N2   N3   C23  C24     0.00   0.0  0
 K3N  CONST_11  C13  C14  C8   C7    180.00   0.0  0
 K3N  CONST_12  C11  C9   C8   C7    180.00   0.0  0
 K3N  CONST_13  O2   C9   C11  C12   180.00   0.0  0
 K3N  CONST_14  O2   C9   C8   C14   180.00   0.0  0
 K3N  CONST_15  O3   C23  N3   C16     0.00   0.0  0
 K3N  CONST_16  O3   C23  N3   N2    180.00   0.0  0
 K3N  CONST_17  H22  C11  C9   C8    180.00   0.0  0
 K3N  CONST_18  H25  C14  C8   C9    180.00   0.0  0
 K3N  CONST_19  H24  C12  C11  C9    180.00   0.0  0
 K3N  CONST_20  C4   N1   C5   C6    180.00   0.0  0
 K3N  CONST_21  O1   C5   N1   C4      0.00   0.0  0
 K3N  CONST_22  H39  N1   C5   C6      0.00   0.0  0
 K3N  Var_01    C14  C13  C15  C29   176.39  30.0  2
 K3N  Var_02    C26  C27  C28  C29   -56.62  30.0  1
 K3N  Var_03    C25  C26  C27  C28    56.09  30.0  1
 K3N  Var_04    C24  C25  C26  C27   -54.22  30.0  1
 K3N  Var_05    C11  C9   O2   C10     0.77  30.0  1
 K3N  Var_06    H15  C10  O2   C9    179.42  30.0  3
 K3N  Var_07    C3   C4   N1   C5   -178.27  30.0  2
 K3N  Var_08    C4   C3   C2   C1    179.99  30.0  1
 K3N  Var_09    N1   C5   C6   C7   -155.26  30.0  2
 K3N  Var_10    N1   C4   C3   C2   -179.74  30.0  3
 K3N  Var_11    H10  C1   C2   C3     59.99  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
 K3N  chir_01  C29  C24  C15  C28  negativ
 K3N  chir_02  C16  N3   C22  C17  positiv
 K3N  chir_03  C24  C29  C25  C23  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
 K3N  plan-1  C6   0.020
 K3N  plan-1  C8   0.020
 K3N  plan-1  C9   0.020
 K3N  plan-1  C11  0.020
 K3N  plan-1  C13  0.020
 K3N  plan-1  C12  0.020
 K3N  plan-1  C14  0.020
 K3N  plan-1  C15  0.020
 K3N  plan-1  H22  0.020
 K3N  plan-1  H24  0.020
 K3N  plan-1  H25  0.020
 K3N  plan-1  O2   0.020
 K3N  plan-1  C7   0.020
 K3N  plan-2  C5   0.020
 K3N  plan-2  C6   0.020
 K3N  plan-2  C4   0.020
 K3N  plan-2  N1   0.020
 K3N  plan-2  O1   0.020
 K3N  plan-2  H39  0.020
 K3N  plan-3  C23  0.020
 K3N  plan-3  C16  0.020
 K3N  plan-3  C24  0.020
 K3N  plan-3  N2   0.020
 K3N  plan-3  N3   0.020
 K3N  plan-3  O3   0.020

