# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:53:27 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35
#
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
 K1E  K1E  'methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate'  ligand  69  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K1E
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
 K1E  C1   C  CH3   0  -0.505    6.1568   6.4787  -0.0384
 K1E  C8   C  CR6   0   0.562    3.5665   0.9993   0.0404
 K1E  C10  C  CR6   0   0.528    2.2534  -0.8651   0.1179
 K1E  C11  C  CR66  0   0.052    3.4356  -1.6667  -0.1115
 K1E  C13  C  CR6   0   0.230    4.4082  -3.7067  -0.3724
 K1E  C14  C  CR16  0  -0.296    5.6743  -3.1107  -0.5356
 K1E  C15  C  CR16  0  -0.214    5.7906  -1.7482  -0.4774
 K1E  C16  C  CR66  0   0.270    4.6374  -0.9649  -0.2535
 K1E  C19  C  CSP   0   0.130    2.9182  -5.6640  -0.2329
 K1E  C22  C  CH1   0  -0.036   -0.1839  -0.8135   0.4796
 K1E  C24  C  CH2   0  -0.485   -2.1042   0.4560  -0.5547
 K1E  C27  C  CH2   0  -0.464   -1.1753  -1.8032   1.0771
 K1E  C30  C  CH2   0  -0.300   -6.7594  -0.4574   0.8924
 K1E  C32  C  CH2   0  -0.293   -6.1582   1.7155  -0.0095
 K1E  C33  C  CH2   0  -0.292   -4.8722   1.1154  -0.5514
 K1E  C34  C  C     0   0.759   -8.4576   0.9715  -0.2263
 K1E  N2   N  NR5   0  -0.251    5.7635   5.0907  -0.0462
 K1E  N3   N  N     0  -0.284    6.6536   4.1445  -0.2816
 K1E  C4   C  CR15  0  -0.082    5.9887   2.9988  -0.2520
 K1E  C5   C  CR5   0   0.076    4.6231   3.2253   0.0107
 K1E  C6   C  CR15  0  -0.030    4.5233   4.5975   0.1361
 K1E  N7   N  NH1   0  -0.757    3.5532   2.3506   0.1310
 K1E  N9   N  N     0  -0.531    2.3435   0.4431   0.1936
 K1E  N12  N  N     0  -0.453    3.3286  -2.9982  -0.1694
 K1E  N17  N  N     0  -0.535    4.7068   0.3832  -0.1816
 K1E  C18  C  CH2   0  -0.591    4.2843  -5.2084  -0.4278
 K1E  N20  N  NS    0  -0.267    1.8475  -6.0562  -0.0858
 K1E  N21  N  NH1   0  -0.663    1.0837  -1.4806   0.2596
 K1E  C23  C  CH2   0  -0.436   -0.7540  -0.2110  -0.8017
 K1E  C25  C  CH1   0  -0.003   -3.1107  -0.5422   0.0149
 K1E  C26  C  CH2   0  -0.445   -2.5321  -1.1476   1.2976
 K1E  N28  N  NT    0  -0.449   -4.4249   0.0362   0.3087
 K1E  C29  C  CH2   0  -0.296   -5.4500  -0.9908   0.3423
 K1E  N31  N  NT    0  -0.494   -7.1847   0.7014   0.1277
 K1E  O35  O  O     0  -0.532   -8.8240   1.9989  -0.7659
 K1E  O36  O  O2    0  -0.480   -9.2918  -0.0289   0.0698
 K1E  C37  C  CH3   0  -0.410  -10.6588   0.1487  -0.2828
 K1E  H1   H  HCH3  0   0.260    6.9710   6.6347   0.6661
 K1E  H2   H  HCH3  0   0.259    6.4763   6.7930  -1.0305
 K1E  H3   H  HCH3  0   0.258    5.3082   7.0848   0.2653
 K1E  H4   H  HCR6  0   0.280    6.5449  -3.7311  -0.7046
 K1E  H5   H  HCR6  0   0.274    6.7504  -1.2627  -0.5990
 K1E  H6   H  HCH1  0   0.238   -0.0162  -0.0057   1.1996
 K1E  H7   H  HCH2  0   0.224   -1.9828   1.2961   0.1380
 K1E  H8   H  HCH2  0   0.248   -2.4576   0.8724  -1.4994
 K1E  H9   H  HCH2  0   0.226   -1.2821  -2.6596   0.4011
 K1E  H10  H  HCH2  0   0.249   -0.7924  -2.1918   2.0237
 K1E  H11  H  HCH2  0   0.267   -7.5077  -1.2427   0.8490
 K1E  H12  H  HCH2  0   0.233   -6.6271  -0.1765   1.9432
 K1E  H13  H  HCH2  0   0.232   -5.9565   2.1676   0.9686
 K1E  H14  H  HCH2  0   0.262   -6.5027   2.5024  -0.6753
 K1E  H15  H  HCH2  0   0.196   -5.0365   0.7877  -1.5922
 K1E  H16  H  HCH2  0   0.252   -4.1334   1.9149  -0.5734
 K1E  H17  H  HCR5  0   0.269    6.4928   2.0628  -0.4138
 K1E  H18  H  HCR5  0   0.294    3.6730   5.2294   0.3367
 K1E  H19  H  HNH1  0   0.405    2.6488   2.7578   0.3076
 K1E  H20  H  HCH2  0   0.331    4.6391  -5.5903  -1.3887
 K1E  H21  H  HCH2  0   0.330    4.9125  -5.6722   0.3372
 K1E  H22  H  HNH1  0   0.398    1.0939  -2.4846   0.1522
 K1E  H23  H  HCH2  0   0.247   -0.0554   0.5170  -1.2175
 K1E  H24  H  HCH2  0   0.220   -0.8705  -1.0053  -1.5466
 K1E  H25  H  HCH1  0   0.193   -3.2170  -1.3463  -0.7366
 K1E  H26  H  HCH2  0   0.241   -3.2136  -1.8846   1.7272
 K1E  H27  H  HCH2  0   0.220   -2.4348  -0.3463   2.0371
 K1E  H29  H  HCH2  0   0.248   -5.1322  -1.8172   0.9788
 K1E  H30  H  HCH2  0   0.202   -5.6280  -1.4103  -0.6630
 K1E  H31  H  HCH3  0   0.246  -11.1660  -0.7589   0.0329
 K1E  H32  H  HCH3  0   0.233  -11.1013   1.0018   0.2313
 K1E  H33  H  HCH3  0   0.233  -10.7874   0.2730  -1.3580

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
 K1E  O35  C34  double    1.217  0.020  1.217
 K1E  C32  C33  single    1.519  0.020  1.519
 K1E  C32  N31  single    1.449  0.020  1.449
 K1E  C34  N31  single    1.348  0.020  1.348
 K1E  C34  O36  single    1.336  0.020  1.336
 K1E  C33  N28  single    1.451  0.020  1.451
 K1E  N31  C30  single    1.452  0.020  1.452
 K1E  C37  O36  single    1.423  0.020  1.423
 K1E  N28  C25  single    1.466  0.020  1.466
 K1E  N28  C29  single    1.451  0.020  1.451
 K1E  C30  C29  single    1.517  0.020  1.517
 K1E  C25  C26  single    1.532  0.020  1.532
 K1E  C25  C24  single    1.528  0.020  1.528
 K1E  C26  C27  single    1.523  0.020  1.523
 K1E  N20  C19  triple    1.150  0.020  1.150
 K1E  C27  C22  single    1.523  0.020  1.523
 K1E  C24  C23  single    1.526  0.020  1.526
 K1E  C19  C18  single    1.453  0.020  1.453
 K1E  C23  C22  single    1.526  0.020  1.526
 K1E  C22  N21  single    1.449  0.020  1.449
 K1E  N21  C10  single    1.329  0.020  1.329
 K1E  C18  C13  single    1.508  0.020  1.508
 K1E  N12  C13  aromatic  1.307  0.020  1.307
 K1E  N12  C11  aromatic  1.337  0.020  1.337
 K1E  C10  C11  aromatic  1.447  0.020  1.447
 K1E  C10  N9   aromatic  1.313  0.020  1.313
 K1E  C13  C14  aromatic  1.409  0.020  1.409
 K1E  C11  C16  aromatic  1.399  0.020  1.399
 K1E  N9   C8   aromatic  1.352  0.020  1.352
 K1E  C4   N3   aromatic  1.325  0.020  1.325
 K1E  C4   C5   aromatic  1.409  0.020  1.409
 K1E  N3   N2   aromatic  1.320  0.020  1.320
 K1E  C14  C15  aromatic  1.369  0.020  1.369
 K1E  C16  C15  aromatic  1.412  0.020  1.412
 K1E  C16  N17  aromatic  1.352  0.020  1.352
 K1E  C8   N17  aromatic  1.315  0.020  1.315
 K1E  C8   N7   single    1.354  0.020  1.354
 K1E  C5   N7   single    1.387  0.020  1.387
 K1E  C5   C6   aromatic  1.381  0.020  1.381
 K1E  N2   C1   single    1.443  0.020  1.443
 K1E  N2   C6   aromatic  1.347  0.020  1.347
 K1E  C1   H1   single    0.970  0.020  1.090
 K1E  C1   H2   single    0.970  0.020  1.090
 K1E  C1   H3   single    0.970  0.020  1.090
 K1E  C14  H4   single    0.930  0.020  1.080
 K1E  C15  H5   single    0.930  0.020  1.080
 K1E  C22  H6   single    0.970  0.020  1.090
 K1E  C24  H7   single    0.970  0.020  1.090
 K1E  C24  H8   single    0.970  0.020  1.090
 K1E  C27  H9   single    0.970  0.020  1.090
 K1E  C27  H10  single    0.970  0.020  1.090
 K1E  C30  H11  single    0.970  0.020  1.090
 K1E  C30  H12  single    0.970  0.020  1.090
 K1E  C32  H13  single    0.970  0.020  1.090
 K1E  C32  H14  single    0.970  0.020  1.090
 K1E  C33  H15  single    0.970  0.020  1.090
 K1E  C33  H16  single    0.970  0.020  1.090
 K1E  C4   H17  single    0.930  0.020  1.080
 K1E  C6   H18  single    0.930  0.020  1.080
 K1E  N7   H19  single    0.860  0.020  1.020
 K1E  C18  H20  single    0.970  0.020  1.090
 K1E  C18  H21  single    0.970  0.020  1.090
 K1E  N21  H22  single    0.860  0.020  1.020
 K1E  C23  H23  single    0.970  0.020  1.090
 K1E  C23  H24  single    0.970  0.020  1.090
 K1E  C25  H25  single    0.970  0.020  1.090
 K1E  C26  H26  single    0.970  0.020  1.090
 K1E  C26  H27  single    0.970  0.020  1.090
 K1E  C29  H29  single    0.970  0.020  1.090
 K1E  C29  H30  single    0.970  0.020  1.090
 K1E  C37  H31  single    0.970  0.020  1.090
 K1E  C37  H32  single    0.970  0.020  1.090
 K1E  C37  H33  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
 K1E  H3   C1   H2   108.85  3.000
 K1E  H3   C1   H1   108.88  3.000
 K1E  H2   C1   H1   109.21  3.000
 K1E  H3   C1   N2   108.99  3.000
 K1E  H2   C1   N2   110.66  3.000
 K1E  H1   C1   N2   110.21  3.000
 K1E  N17  C8   N9   127.64  3.000
 K1E  N17  C8   N7   119.16  3.000
 K1E  N9   C8   N7   113.20  3.000
 K1E  N21  C10  N9   121.02  3.000
 K1E  N9   C10  C11  120.33  3.000
 K1E  N21  C10  C11  118.64  3.000
 K1E  N12  C11  C16  124.33  3.000
 K1E  C16  C11  C10  116.11  3.000
 K1E  N12  C11  C10  119.56  3.000
 K1E  C18  C13  N12  118.53  3.000
 K1E  N12  C13  C14  122.07  3.000
 K1E  C18  C13  C14  119.40  3.000
 K1E  H4   C14  C15  120.59  3.000
 K1E  H4   C14  C13  119.90  3.000
 K1E  C15  C14  C13  119.51  3.000
 K1E  H5   C15  C16  119.55  3.000
 K1E  H5   C15  C14  121.13  3.000
 K1E  C16  C15  C14  119.32  3.000
 K1E  N17  C16  C15  121.31  3.000
 K1E  N17  C16  C11  122.62  3.000
 K1E  C15  C16  C11  116.06  3.000
 K1E  N20  C19  C18  180.00  3.000
 K1E  H6   C22  C23  108.54  3.000
 K1E  H6   C22  N21  107.79  3.000
 K1E  C23  C22  N21  112.39  3.000
 K1E  H6   C22  C27  108.73  3.000
 K1E  N21  C22  C27  109.25  3.000
 K1E  C23  C22  C27  110.05  3.000
 K1E  H8   C24  H7   106.90  3.000
 K1E  H8   C24  C25  111.02  3.000
 K1E  H7   C24  C25  109.77  3.000
 K1E  H8   C24  C23  108.25  3.000
 K1E  H7   C24  C23  109.85  3.000
 K1E  C25  C24  C23  110.95  3.000
 K1E  H10  C27  H9   106.89  3.000
 K1E  H10  C27  C26  109.87  3.000
 K1E  H9   C27  C26  109.80  3.000
 K1E  H10  C27  C22  110.06  3.000
 K1E  H9   C27  C22  109.21  3.000
 K1E  C26  C27  C22  110.91  3.000
 K1E  H12  C30  H11  107.88  3.000
 K1E  H12  C30  N31  109.63  3.000
 K1E  H11  C30  N31  110.76  3.000
 K1E  H12  C30  C29  109.49  3.000
 K1E  H11  C30  C29  109.03  3.000
 K1E  N31  C30  C29  110.02  3.000
 K1E  H14  C32  H13  107.84  3.000
 K1E  H14  C32  N31  109.88  3.000
 K1E  H13  C32  N31  109.54  3.000
 K1E  H14  C32  C33  109.62  3.000
 K1E  H13  C32  C33  108.99  3.000
 K1E  N31  C32  C33  110.91  3.000
 K1E  H16  C33  H15  107.45  3.000
 K1E  H16  C33  N28  110.43  3.000
 K1E  H15  C33  N28  112.60  3.000
 K1E  H16  C33  C32  106.95  3.000
 K1E  H15  C33  C32  109.13  3.000
 K1E  N28  C33  C32  110.08  3.000
 K1E  O36  C34  O35  122.85  3.000
 K1E  O36  C34  N31  112.42  3.000
 K1E  O35  C34  N31  124.73  3.000
 K1E  C6   N2   N3   112.49  3.000
 K1E  C6   N2   C1   127.05  3.000
 K1E  N3   N2   C1   120.45  3.000
 K1E  C4   N3   N2   106.10  3.000
 K1E  H17  C4   C5   128.49  3.000
 K1E  H17  C4   N3   120.92  3.000
 K1E  C5   C4   N3   110.58  3.000
 K1E  N7   C5   C6   124.24  3.000
 K1E  C6   C5   C4   104.28  3.000
 K1E  N7   C5   C4   131.48  3.000
 K1E  H18  C6   C5   131.00  3.000
 K1E  H18  C6   N2   122.46  3.000
 K1E  C5   C6   N2   106.55  3.000
 K1E  H19  N7   C5   116.91  3.000
 K1E  H19  N7   C8   115.08  3.000
 K1E  C5   N7   C8   128.01  3.000
 K1E  C10  N9   C8   117.72  3.000
 K1E  C13  N12  C11  118.71  3.000
 K1E  C16  N17  C8   115.57  3.000
 K1E  H21  C18  H20  106.29  3.000
 K1E  H21  C18  C19  108.27  3.000
 K1E  H20  C18  C19  108.27  3.000
 K1E  H21  C18  C13  110.46  3.000
 K1E  H20  C18  C13  110.70  3.000
 K1E  C19  C18  C13  112.61  3.000
 K1E  H22  N21  C22  118.86  3.000
 K1E  H22  N21  C10  116.11  3.000
 K1E  C22  N21  C10  124.94  3.000
 K1E  H24  C23  H23  107.02  3.000
 K1E  H24  C23  C24  109.45  3.000
 K1E  H23  C23  C24  109.66  3.000
 K1E  H24  C23  C22  108.93  3.000
 K1E  H23  C23  C22  110.13  3.000
 K1E  C24  C23  C22  111.54  3.000
 K1E  H25  C25  N28  109.69  3.000
 K1E  H25  C25  C26  108.54  3.000
 K1E  N28  C25  C26  109.08  3.000
 K1E  H25  C25  C24  106.56  3.000
 K1E  C26  C25  C24  108.76  3.000
 K1E  N28  C25  C24  114.06  3.000
 K1E  H27  C26  H26  106.48  3.000
 K1E  H27  C26  C25  108.05  3.000
 K1E  H26  C26  C25  111.13  3.000
 K1E  H27  C26  C27  109.50  3.000
 K1E  H26  C26  C27  108.81  3.000
 K1E  C25  C26  C27  112.67  3.000
 K1E  C29  N28  C25  111.03  3.000
 K1E  C29  N28  C33  108.80  3.000
 K1E  C25  N28  C33  116.82  3.000
 K1E  H30  C29  H29  106.89  3.000
 K1E  H30  C29  N28  111.21  3.000
 K1E  H29  C29  N28  110.11  3.000
 K1E  H30  C29  C30  108.94  3.000
 K1E  H29  C29  C30  107.84  3.000
 K1E  N28  C29  C30  111.67  3.000
 K1E  C34  N31  C32  120.23  3.000
 K1E  C34  N31  C30  125.07  3.000
 K1E  C32  N31  C30  113.63  3.000
 K1E  C37  O36  C34  116.85  3.000
 K1E  H33  C37  H32  109.16  3.000
 K1E  H33  C37  H31  109.08  3.000
 K1E  H32  C37  H31  109.10  3.000
 K1E  H33  C37  O36  111.84  3.000
 K1E  H32  C37  O36  111.76  3.000
 K1E  H31  C37  O36  105.79  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
 K1E  CONST_01  C11  C10  N9   C8      0.00   0.0  0
 K1E  CONST_02  C11  C16  N17  C8      0.00   0.0  0
 K1E  CONST_03  C15  C16  N17  C8    180.00   0.0  0
 K1E  CONST_04  C13  N12  C11  C10   180.00   0.0  0
 K1E  CONST_05  C15  C16  C11  C10   180.00   0.0  0
 K1E  CONST_06  N17  C16  C11  C10     0.00   0.0  0
 K1E  CONST_07  N17  C8   N9   C10     0.00   0.0  0
 K1E  CONST_08  C14  C13  N12  C11     0.00   0.0  0
 K1E  CONST_09  C14  C15  C16  C11     0.00   0.0  0
 K1E  CONST_10  C16  C11  N12  C13     0.00   0.0  0
 K1E  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 K1E  CONST_12  N17  C16  C15  C14   180.00   0.0  0
 K1E  CONST_13  N12  C13  C14  C15     0.00   0.0  0
 K1E  CONST_14  N12  C11  C16  C15     0.00   0.0  0
 K1E  CONST_15  N9   C10  C11  C16     0.00   0.0  0
 K1E  CONST_16  N9   C8   N17  C16     0.00   0.0  0
 K1E  CONST_17  C5   C4   N3   N2      0.00   0.0  0
 K1E  CONST_18  C4   C5   C6   N2      0.00   0.0  0
 K1E  CONST_19  C6   C5   C4   N3      0.00   0.0  0
 K1E  CONST_20  C5   C6   N2   N3      0.00   0.0  0
 K1E  CONST_21  C6   N2   N3   C4      0.00   0.0  0
 K1E  CONST_22  N12  C11  C10  N9    180.00   0.0  0
 K1E  CONST_23  N17  C16  C11  N12   180.00   0.0  0
 K1E  CONST_24  C4   N3   N2   C1    180.00   0.0  0
 K1E  CONST_25  C5   C6   N2   C1    180.00   0.0  0
 K1E  CONST_26  N21  C10  N9   C8    180.00   0.0  0
 K1E  CONST_27  N7   C8   N9   C10   180.00   0.0  0
 K1E  CONST_28  C18  C13  N12  C11   180.00   0.0  0
 K1E  CONST_29  C18  C13  C14  C15   180.00   0.0  0
 K1E  CONST_30  N21  C10  C11  C16   180.00   0.0  0
 K1E  CONST_31  N7   C8   N17  C16   180.00   0.0  0
 K1E  CONST_32  N7   C5   C6   N2    180.00   0.0  0
 K1E  CONST_33  N7   C5   C4   N3    180.00   0.0  0
 K1E  CONST_34  N21  C10  C11  N12     0.00   0.0  0
 K1E  CONST_35  C22  N21  C10  C11   180.00   0.0  0
 K1E  CONST_36  N9   C10  N21  C22     0.00   0.0  0
 K1E  CONST_37  H5   C15  C16  C11   180.00   0.0  0
 K1E  CONST_38  H4   C14  C15  C16   180.00   0.0  0
 K1E  CONST_39  H17  C4   N3   N2    180.00   0.0  0
 K1E  CONST_40  H18  C6   N2   N3    180.00   0.0  0
 K1E  CONST_41  H22  N21  C10  C11     0.00   0.0  0
 K1E  Var_01    C25  C26  C27  C22    56.39  30.0  1
 K1E  Var_02    C25  C24  C23  C22   -58.33  30.0  1
 K1E  Var_03    C33  C32  N31  C30    52.72  30.0  1
 K1E  Var_04    C33  N28  C29  C30   -60.61  30.0  1
 K1E  Var_05    C29  C30  N31  C32   -51.42  30.0  1
 K1E  Var_06    N31  C32  C33  N28   -56.77  30.0  1
 K1E  Var_07    N31  C30  C29  N28    55.35  30.0  1
 K1E  Var_08    C4   C5   N7   C8      1.13  30.0  3
 K1E  Var_09    N9   C8   N7   C5   -179.39  30.0  2
 K1E  Var_10    C19  C18  C13  C14   179.60  30.0  2
 K1E  Var_11    O35  C34  N31  C30   173.33  30.0  2
 K1E  Var_12    H1   C1   N2   N3    -55.23  30.0  2
 K1E  Var_13    H31  C37  O36  C34   179.88  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
 K1E  chir_01  C22  C27  C23  N21  positiv
 K1E  chir_02  C25  N28  C26  C24  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
 K1E  plan-1  C1   0.020
 K1E  plan-1  N2   0.020
 K1E  plan-1  N3   0.020
 K1E  plan-1  C4   0.020
 K1E  plan-1  C5   0.020
 K1E  plan-1  C6   0.020
 K1E  plan-1  N7   0.020
 K1E  plan-1  H17  0.020
 K1E  plan-1  H18  0.020
 K1E  plan-2  C10  0.020
 K1E  plan-2  C22  0.020
 K1E  plan-2  N21  0.020
 K1E  plan-2  H22  0.020
 K1E  plan-3  C8   0.020
 K1E  plan-3  C10  0.020
 K1E  plan-3  C11  0.020
 K1E  plan-3  C13  0.020
 K1E  plan-3  C14  0.020
 K1E  plan-3  C15  0.020
 K1E  plan-3  C16  0.020
 K1E  plan-3  N7   0.020
 K1E  plan-3  N9   0.020
 K1E  plan-3  N12  0.020
 K1E  plan-3  N17  0.020
 K1E  plan-3  C18  0.020
 K1E  plan-3  N21  0.020
 K1E  plan-3  H4   0.020
 K1E  plan-3  H5   0.020
 K1E  plan-4  C34  0.020
 K1E  plan-4  N31  0.020
 K1E  plan-4  O35  0.020
 K1E  plan-4  O36  0.020

