# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 17:53:17 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
#
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
 KK6  KK6  5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile  ligand  70  41  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KK6
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
 KK6  F1   F  F     0  -0.280   3.6696  -12.6548  -15.0210
 KK6  C29  C  CR6   0   0.581   3.5467  -12.1798  -13.7848
 KK6  C30  C  CR6   0  -0.188   2.2718  -11.8664  -13.3242
 KK6  C31  C  CSP   0   0.073   1.1422  -12.0671  -14.1670
 KK6  N6   N  NS    0  -0.231   0.2186  -12.2296  -14.8349
 KK6  C23  C  CR16  0  -0.219   2.1174  -11.3660  -12.0338
 KK6  C28  C  CR16  0  -0.411   4.6610  -12.0101  -12.9936
 KK6  C27  C  CR16  0  -0.221   4.4932  -11.5140  -11.7091
 KK6  C26  C  CR6   0   0.257   3.2304  -11.1912  -11.2296
 KK6  N5   N  NR6   0  -0.721   3.0891  -10.7146   -9.9011
 KK6  C17  C  CR6   0   0.730   2.8625   -9.3467   -9.7476
 KK6  O3   O  O     0  -0.501   2.7351   -8.6319  -10.7281
 KK6  C20  C  CR66  0   0.357   2.8585  -11.6291   -8.8613
 KK6  C22  C  CR16  0  -0.310   2.6020  -12.9772   -9.0967
 KK6  C25  C  CR16  0  -0.260   2.3582  -13.8253   -8.0250
 KK6  C24  C  CR16  0  -0.259   2.3545  -13.3423   -6.7247
 KK6  C21  C  CR16  0  -0.308   2.6154  -11.9975   -6.4994
 KK6  C19  C  CR66  0   0.026   2.8834  -11.1434   -7.5571
 KK6  C18  C  C     0  -0.320   3.2514   -9.7094   -7.3613
 KK6  N4   N  NR6   0  -0.506   2.7863   -8.9034   -8.4760
 KK6  C16  C  CH2   0  -0.284   2.4825   -7.5023   -8.2340
 KK6  C14  C  CH1   0  -0.251   0.9890   -7.1979   -8.2570
 KK6  C11  C  CH2   0  -0.422   0.1922   -8.0749   -7.2964
 KK6  C7   C  CH2   0  -0.337  -1.2695   -7.6692   -7.3089
 KK6  C12  C  CH2   0  -0.427   0.7460   -5.7275   -7.9284
 KK6  C8   C  CH2   0  -0.296  -0.7376   -5.3850   -7.8925
 KK6  N1   N  NT    0  -0.488  -1.4174   -6.2597   -6.9501
 KK6  C2   C  CR6   0   0.501  -2.5634   -5.8224   -6.3481
 KK6  N2   N  N     0  -0.468  -3.1860   -4.7762   -6.8592
 KK6  C9   C  CR16  0   0.028  -4.3423   -4.3995   -6.3006
 KK6  N3   N  N     0  -0.454  -4.9680   -4.9684   -5.3085
 KK6  C3   C  CR66  0   0.239  -4.3181   -5.9995   -4.7117
 KK6  C1   C  CR66  0  -0.007  -3.0631   -6.4457   -5.1614
 KK6  C5   C  CR16  0  -0.465  -4.9073   -6.6101   -3.5824
 KK6  C10  C  CR6   0   0.338  -4.2443   -7.5923   -2.8940
 KK6  O2   O  O2    0  -0.450  -4.7120   -8.2336   -1.8206
 KK6  C15  C  CH3   0  -0.440  -6.0066   -7.9044   -1.3523
 KK6  C6   C  CR6   0   0.333  -2.9258   -7.9809   -3.2978
 KK6  C4   C  CR16  0  -0.467  -2.3574   -7.4082   -4.4022
 KK6  O1   O  O2    0  -0.455  -2.3450   -8.9000   -2.5133
 KK6  C13  C  CH3   0  -0.442  -1.0471   -9.3419   -2.8559
 KK6  H1   H  HCR6  0   0.300   1.1296  -11.1258  -11.6635
 KK6  H2   H  HCR6  0   0.303   5.6428  -12.2600  -13.3721
 KK6  H3   H  HCR6  0   0.291   5.3565  -11.3760  -11.0716
 KK6  H4   H  HCR6  0   0.273   2.5880  -13.3743  -10.1022
 KK6  H5   H  HCR6  0   0.259   2.1616  -14.8719   -8.2170
 KK6  H6   H  HCR6  0   0.255   2.1539  -14.0047   -5.8935
 KK6  H7   H  HCR6  0   0.255   2.6238  -11.6057   -5.4892
 KK6  H8   H  H     0   0.265   4.3382   -9.6070   -7.2433
 KK6  H9   H  H     0   0.273   2.7976   -9.3302   -6.4467
 KK6  H10  H  HCH2  0   0.249   2.8929   -7.2464   -7.2551
 KK6  H11  H  HCH2  0   0.256   3.0011   -6.8759   -8.9618
 KK6  H12  H  HCH1  0   0.230   0.6153   -7.3850   -9.2712
 KK6  H13  H  HCH2  0   0.241   0.2685   -9.1272   -7.5795
 KK6  H14  H  HCH2  0   0.226   0.5876   -7.9805   -6.2787
 KK6  H15  H  HCH2  0   0.243  -1.6769   -7.8195   -8.3186
 KK6  H16  H  HCH2  0   0.273  -1.8549   -8.2990   -6.6445
 KK6  H17  H  HCH2  0   0.223   1.1898   -5.4912   -6.9556
 KK6  H18  H  HCH2  0   0.241   1.2351   -5.0870   -8.6668
 KK6  H19  H  HCH2  0   0.255  -0.8719   -4.3505   -7.5844
 KK6  H20  H  HCH2  0   0.219  -1.1683   -5.4822   -8.8980
 KK6  H21  H  HCR6  0   0.243  -4.8199   -3.5351   -6.7520
 KK6  H22  H  HCR6  0   0.283  -5.8852   -6.2620   -3.2784
 KK6  H23  H  HCH3  0   0.265  -6.1968   -8.5478   -0.4973
 KK6  H24  H  HCH3  0   0.234  -6.0677   -6.8614   -1.0325
 KK6  H25  H  HCH3  0   0.234  -6.7697   -8.0885   -2.1124
 KK6  H26  H  HCR6  0   0.308  -1.3455   -7.6638   -4.6819
 KK6  H27  H  HCH3  0   0.263  -0.7743  -10.0963   -2.1224
 KK6  H28  H  HCH3  0   0.231  -1.0206   -9.7906   -3.8528
 KK6  H29  H  HCH3  0   0.231  -0.3163   -8.5297   -2.8153

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
 KK6  N6   C31  triple    1.151  0.020  1.151
 KK6  F1   C29  single    1.330  0.020  1.330
 KK6  C31  C30  single    1.424  0.020  1.424
 KK6  C29  C30  aromatic  1.391  0.020  1.391
 KK6  C29  C28  aromatic  1.377  0.020  1.377
 KK6  C30  C23  aromatic  1.393  0.020  1.393
 KK6  C28  C27  aromatic  1.387  0.020  1.387
 KK6  C23  C26  aromatic  1.384  0.020  1.384
 KK6  C27  C26  aromatic  1.389  0.020  1.389
 KK6  C26  N5   single    1.418  0.020  1.418
 KK6  O3   C17  double    1.220  0.020  1.220
 KK6  N5   C17  single    1.395  0.020  1.395
 KK6  N5   C20  single    1.404  0.020  1.404
 KK6  C17  N4   single    1.349  0.020  1.349
 KK6  C22  C20  aromatic  1.392  0.020  1.392
 KK6  C22  C25  aromatic  1.388  0.020  1.388
 KK6  C20  C19  aromatic  1.392  0.020  1.392
 KK6  N4   C16  single    1.454  0.020  1.454
 KK6  N4   C18  single    1.452  0.020  1.452
 KK6  C14  C16  single    1.524  0.020  1.524
 KK6  C14  C12  single    1.526  0.020  1.526
 KK6  C14  C11  single    1.525  0.020  1.525
 KK6  C25  C24  aromatic  1.387  0.020  1.387
 KK6  C12  C8   single    1.523  0.020  1.523
 KK6  C8   N1   single    1.454  0.020  1.454
 KK6  C19  C18  single    1.493  0.020  1.493
 KK6  C19  C21  aromatic  1.386  0.020  1.386
 KK6  C11  C7   single    1.517  0.020  1.517
 KK6  C7   N1   single    1.462  0.020  1.462
 KK6  N2   C9   aromatic  1.338  0.020  1.338
 KK6  N2   C2   aromatic  1.320  0.020  1.320
 KK6  N1   C2   single    1.366  0.020  1.366
 KK6  C24  C21  aromatic  1.388  0.020  1.388
 KK6  C9   N3   aromatic  1.304  0.020  1.304
 KK6  C2   C1   aromatic  1.431  0.020  1.431
 KK6  N3   C3   aromatic  1.357  0.020  1.357
 KK6  C1   C3   aromatic  1.406  0.020  1.406
 KK6  C1   C4   aromatic  1.414  0.020  1.414
 KK6  C3   C5   aromatic  1.413  0.020  1.413
 KK6  C4   C6   aromatic  1.368  0.020  1.368
 KK6  C5   C10  aromatic  1.370  0.020  1.370
 KK6  C6   C10  aromatic  1.433  0.020  1.433
 KK6  C6   O1   single    1.341  0.020  1.341
 KK6  C10  O2   single    1.335  0.020  1.335
 KK6  C13  O1   single    1.413  0.020  1.413
 KK6  O2   C15  single    1.416  0.020  1.416
 KK6  C23  H1   single    0.930  0.020  1.080
 KK6  C28  H2   single    0.930  0.020  1.080
 KK6  C27  H3   single    0.930  0.020  1.080
 KK6  C22  H4   single    0.930  0.020  1.080
 KK6  C25  H5   single    0.930  0.020  1.080
 KK6  C24  H6   single    0.930  0.020  1.080
 KK6  C21  H7   single    0.930  0.020  1.080
 KK6  C18  H8   single    0.970  0.020  1.090
 KK6  C18  H9   single    0.970  0.020  1.090
 KK6  C16  H10  single    0.970  0.020  1.090
 KK6  C16  H11  single    0.970  0.020  1.090
 KK6  C14  H12  single    0.970  0.020  1.090
 KK6  C11  H13  single    0.970  0.020  1.090
 KK6  C11  H14  single    0.970  0.020  1.090
 KK6  C7   H15  single    0.970  0.020  1.090
 KK6  C7   H16  single    0.970  0.020  1.090
 KK6  C12  H17  single    0.970  0.020  1.090
 KK6  C12  H18  single    0.970  0.020  1.090
 KK6  C8   H19  single    0.970  0.020  1.090
 KK6  C8   H20  single    0.970  0.020  1.090
 KK6  C9   H21  single    0.930  0.020  1.080
 KK6  C5   H22  single    0.930  0.020  1.080
 KK6  C15  H23  single    0.970  0.020  1.090
 KK6  C15  H24  single    0.970  0.020  1.090
 KK6  C15  H25  single    0.970  0.020  1.090
 KK6  C4   H26  single    0.930  0.020  1.080
 KK6  C13  H27  single    0.970  0.020  1.090
 KK6  C13  H28  single    0.970  0.020  1.090
 KK6  C13  H29  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
 KK6  C28  C29  C30  121.57  3.000
 KK6  C28  C29  F1   120.21  3.000
 KK6  C30  C29  F1   118.22  3.000
 KK6  C23  C30  C31  120.75  3.000
 KK6  C23  C30  C29  119.29  3.000
 KK6  C31  C30  C29  119.96  3.000
 KK6  N6   C31  C30  180.00  3.000
 KK6  H1   C23  C26  120.48  3.000
 KK6  H1   C23  C30  119.88  3.000
 KK6  C26  C23  C30  119.64  3.000
 KK6  H2   C28  C27  121.10  3.000
 KK6  H2   C28  C29  120.33  3.000
 KK6  C27  C28  C29  118.57  3.000
 KK6  H3   C27  C26  119.50  3.000
 KK6  H3   C27  C28  119.65  3.000
 KK6  C26  C27  C28  120.85  3.000
 KK6  N5   C26  C27  119.47  3.000
 KK6  N5   C26  C23  120.43  3.000
 KK6  C27  C26  C23  120.08  3.000
 KK6  C20  N5   C17  122.05  3.000
 KK6  C20  N5   C26  119.42  3.000
 KK6  C17  N5   C26  116.66  3.000
 KK6  N4   C17  O3   124.00  3.000
 KK6  N4   C17  N5   115.79  3.000
 KK6  O3   C17  N5   120.20  3.000
 KK6  C19  C20  C22  119.97  3.000
 KK6  C19  C20  N5   117.63  3.000
 KK6  C22  C20  N5   122.40  3.000
 KK6  H4   C22  C25  119.43  3.000
 KK6  H4   C22  C20  121.01  3.000
 KK6  C25  C22  C20  119.56  3.000
 KK6  H5   C25  C24  120.17  3.000
 KK6  H5   C25  C22  119.06  3.000
 KK6  C24  C25  C22  120.76  3.000
 KK6  H6   C24  C21  120.23  3.000
 KK6  H6   C24  C25  120.51  3.000
 KK6  C21  C24  C25  119.27  3.000
 KK6  H7   C21  C19  119.17  3.000
 KK6  H7   C21  C24  120.19  3.000
 KK6  C19  C21  C24  120.63  3.000
 KK6  C18  C19  C21  122.64  3.000
 KK6  C21  C19  C20  119.78  3.000
 KK6  C18  C19  C20  117.54  3.000
 KK6  H9   C18  H8   106.84  3.000
 KK6  H9   C18  N4   108.54  3.000
 KK6  H8   C18  N4   110.35  3.000
 KK6  H9   C18  C19  109.98  3.000
 KK6  H8   C18  C19  110.34  3.000
 KK6  N4   C18  C19  110.70  3.000
 KK6  C16  N4   C18  118.30  3.000
 KK6  C18  N4   C17  121.55  3.000
 KK6  C16  N4   C17  119.04  3.000
 KK6  H11  C16  H10  106.55  3.000
 KK6  H11  C16  C14  109.93  3.000
 KK6  H10  C16  C14  109.57  3.000
 KK6  H11  C16  N4   110.05  3.000
 KK6  H10  C16  N4   107.25  3.000
 KK6  C14  C16  N4   113.24  3.000
 KK6  H12  C14  C12  108.01  3.000
 KK6  H12  C14  C11  107.83  3.000
 KK6  C12  C14  C11  109.58  3.000
 KK6  H12  C14  C16  108.28  3.000
 KK6  C11  C14  C16  112.80  3.000
 KK6  C12  C14  C16  110.19  3.000
 KK6  H14  C11  H13  107.37  3.000
 KK6  H14  C11  C7   109.40  3.000
 KK6  H13  C11  C7   108.83  3.000
 KK6  H14  C11  C14  110.29  3.000
 KK6  H13  C11  C14  110.74  3.000
 KK6  C7   C11  C14  110.14  3.000
 KK6  H16  C7   H15  106.43  3.000
 KK6  H16  C7   N1   110.75  3.000
 KK6  H15  C7   N1   108.65  3.000
 KK6  H16  C7   C11  111.04  3.000
 KK6  H15  C7   C11  109.16  3.000
 KK6  N1   C7   C11  110.69  3.000
 KK6  H18  C12  H17  107.00  3.000
 KK6  H18  C12  C8   108.66  3.000
 KK6  H17  C12  C8   108.99  3.000
 KK6  H18  C12  C14  110.36  3.000
 KK6  H17  C12  C14  109.56  3.000
 KK6  C8   C12  C14  112.14  3.000
 KK6  H20  C8   H19  107.16  3.000
 KK6  H20  C8   N1   110.90  3.000
 KK6  H19  C8   N1   109.31  3.000
 KK6  H20  C8   C12  109.91  3.000
 KK6  H19  C8   C12  109.93  3.000
 KK6  N1   C8   C12  109.59  3.000
 KK6  C2   N1   C8   119.02  3.000
 KK6  C2   N1   C7   120.10  3.000
 KK6  C8   N1   C7   111.93  3.000
 KK6  C1   C2   N2   120.11  3.000
 KK6  C1   C2   N1   121.27  3.000
 KK6  N2   C2   N1   118.59  3.000
 KK6  C9   N2   C2   117.96  3.000
 KK6  H21  C9   N3   116.92  3.000
 KK6  H21  C9   N2   115.51  3.000
 KK6  N3   C9   N2   127.55  3.000
 KK6  C3   N3   C9   115.87  3.000
 KK6  C5   C3   C1   119.40  3.000
 KK6  C5   C3   N3   118.70  3.000
 KK6  C1   C3   N3   121.87  3.000
 KK6  C4   C1   C3   119.32  3.000
 KK6  C4   C1   C2   124.57  3.000
 KK6  C3   C1   C2   116.03  3.000
 KK6  H22  C5   C10  121.79  3.000
 KK6  H22  C5   C3   117.56  3.000
 KK6  C10  C5   C3   120.64  3.000
 KK6  C6   C10  O2   114.76  3.000
 KK6  O2   C10  C5   125.36  3.000
 KK6  C6   C10  C5   119.87  3.000
 KK6  C15  O2   C10  118.34  3.000
 KK6  H25  C15  H24  108.98  3.000
 KK6  H25  C15  H23  108.98  3.000
 KK6  H24  C15  H23  108.97  3.000
 KK6  H25  C15  O2   111.67  3.000
 KK6  H24  C15  O2   111.72  3.000
 KK6  H23  C15  O2   106.42  3.000
 KK6  O1   C6   C4   125.42  3.000
 KK6  O1   C6   C10  114.81  3.000
 KK6  C4   C6   C10  119.77  3.000
 KK6  H26  C4   C6   119.94  3.000
 KK6  H26  C4   C1   119.29  3.000
 KK6  C6   C4   C1   120.73  3.000
 KK6  C13  O1   C6   118.06  3.000
 KK6  H29  C13  H28  108.81  3.000
 KK6  H29  C13  H27  108.83  3.000
 KK6  H28  C13  H27  108.93  3.000
 KK6  H29  C13  O1   111.87  3.000
 KK6  H28  C13  O1   111.81  3.000
 KK6  H27  C13  O1   106.50  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
 KK6  CONST_01  C26  C23  C30  C29     0.00   0.0  0
 KK6  CONST_02  C26  C27  C28  C29     0.00   0.0  0
 KK6  CONST_03  C27  C28  C29  C30     0.00   0.0  0
 KK6  CONST_04  C27  C26  C23  C30     0.00   0.0  0
 KK6  CONST_05  C28  C29  C30  C23     0.00   0.0  0
 KK6  CONST_06  C28  C27  C26  C23     0.00   0.0  0
 KK6  CONST_07  C24  C25  C22  C20     0.00   0.0  0
 KK6  CONST_08  C24  C21  C19  C20     0.00   0.0  0
 KK6  CONST_09  C21  C19  C20  C22     0.00   0.0  0
 KK6  CONST_10  C21  C24  C25  C22     0.00   0.0  0
 KK6  CONST_11  C19  C20  C22  C25     0.00   0.0  0
 KK6  CONST_12  C19  C21  C24  C25     0.00   0.0  0
 KK6  CONST_13  N3   C9   N2   C2      0.00   0.0  0
 KK6  CONST_14  N3   C3   C1   C2      0.00   0.0  0
 KK6  CONST_15  C5   C3   C1   C2    180.00   0.0  0
 KK6  CONST_16  C6   C4   C1   C2    180.00   0.0  0
 KK6  CONST_17  C3   N3   C9   N2      0.00   0.0  0
 KK6  CONST_18  C3   C1   C2   N2      0.00   0.0  0
 KK6  CONST_19  C4   C1   C2   N2    180.00   0.0  0
 KK6  CONST_20  C1   C2   N2   C9      0.00   0.0  0
 KK6  CONST_21  C1   C3   N3   C9      0.00   0.0  0
 KK6  CONST_22  C5   C3   N3   C9    180.00   0.0  0
 KK6  CONST_23  C4   C1   C3   N3    180.00   0.0  0
 KK6  CONST_24  C10  C5   C3   N3    180.00   0.0  0
 KK6  CONST_25  C6   C4   C1   C3      0.00   0.0  0
 KK6  CONST_26  C6   C10  C5   C3      0.00   0.0  0
 KK6  CONST_27  C10  C5   C3   C1      0.00   0.0  0
 KK6  CONST_28  C10  C6   C4   C1      0.00   0.0  0
 KK6  CONST_29  C4   C1   C3   C5      0.00   0.0  0
 KK6  CONST_30  C4   C6   C10  C5      0.00   0.0  0
 KK6  CONST_31  N5   C26  C23  C30   180.00   0.0  0
 KK6  CONST_32  N5   C26  C27  C28   180.00   0.0  0
 KK6  CONST_33  C9   N2   C2   N1    180.00   0.0  0
 KK6  CONST_34  C3   C1   C2   N1    180.00   0.0  0
 KK6  CONST_35  C4   C1   C2   N1      0.00   0.0  0
 KK6  CONST_36  N4   C17  N5   C26   180.00   0.0  0
 KK6  CONST_39  C23  C30  C29  F1    180.00   0.0  0
 KK6  CONST_40  C27  C28  C29  F1    180.00   0.0  0
 KK6  CONST_41  C28  C29  C30  C31   180.00   0.0  0
 KK6  CONST_42  C26  C23  C30  C31   180.00   0.0  0
 KK6  CONST_43  O2   C10  C5   C3    180.00   0.0  0
 KK6  CONST_44  O1   C6   C4   C1    180.00   0.0  0
 KK6  CONST_45  O1   C6   C10  C5    180.00   0.0  0
 KK6  CONST_46  C4   C6   C10  O2    180.00   0.0  0
 KK6  CONST_47  O3   C17  N5   C26     0.00   0.0  0
 KK6  CONST_48  C16  N4   C17  N5    180.00   0.0  0
 KK6  CONST_50  C18  N4   C17  O3    180.00   0.0  0
 KK6  CONST_51  H1   C23  C30  C29   180.00   0.0  0
 KK6  CONST_52  H3   C27  C28  C29   180.00   0.0  0
 KK6  CONST_53  H2   C28  C29  C30   180.00   0.0  0
 KK6  CONST_54  H4   C22  C20  N5      0.00   0.0  0
 KK6  CONST_55  H5   C25  C22  C20   180.00   0.0  0
 KK6  CONST_56  H7   C21  C19  C20   180.00   0.0  0
 KK6  CONST_57  H6   C24  C25  C22   180.00   0.0  0
 KK6  CONST_58  H21  C9   N2   C2    180.00   0.0  0
 KK6  CONST_59  H26  C4   C1   C2      0.00   0.0  0
 KK6  CONST_60  H22  C5   C3   N3      0.00   0.0  0
 KK6  CONST_61  C16  N4   C17  O3      0.00   0.0  0
 KK6  Var_01    C17  N5   C26  C23   -77.25  30.0  2
 KK6  Var_02    N1   C8   C12  C14    55.70  30.0  1
 KK6  Var_03    N1   C7   C11  C14   -57.75  30.0  1
 KK6  Var_04    C8   N1   C7   C11    61.34  30.0  1
 KK6  Var_05    C12  C8   N1   C7    -59.29  30.0  1
 KK6  Var_06    N2   C2   N1   C7   -128.86  30.0  2
 KK6  Var_07    C14  C16  N4   C17    83.94  30.0  3
 KK6  Var_08    H8   C18  N4   C17    82.38  30.0  1
 KK6  Var_09    C6   C10  O2   C15   179.74  30.0  2
 KK6  Var_10    H23  C15  O2   C10   178.81  30.0  3
 KK6  Var_11    H27  C13  O1   C6   -178.32  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
 KK6  chir_01  C14  C16  C12  C11  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
 KK6  plan-1  F1   0.020
 KK6  plan-1  C29  0.020
 KK6  plan-1  C30  0.020
 KK6  plan-1  C31  0.020
 KK6  plan-1  N6   0.020
 KK6  plan-1  C23  0.020
 KK6  plan-1  C28  0.020
 KK6  plan-1  C27  0.020
 KK6  plan-1  C26  0.020
 KK6  plan-1  N5   0.020
 KK6  plan-1  H1   0.020
 KK6  plan-1  H2   0.020
 KK6  plan-1  H3   0.020
 KK6  plan-2  N1   0.020
 KK6  plan-2  C2   0.020
 KK6  plan-2  N2   0.020
 KK6  plan-2  C9   0.020
 KK6  plan-2  N3   0.020
 KK6  plan-2  C3   0.020
 KK6  plan-2  C1   0.020
 KK6  plan-2  C5   0.020
 KK6  plan-2  C10  0.020
 KK6  plan-2  O2   0.020
 KK6  plan-2  C6   0.020
 KK6  plan-2  C4   0.020
 KK6  plan-2  O1   0.020
 KK6  plan-2  H21  0.020
 KK6  plan-2  H22  0.020
 KK6  plan-2  H26  0.020
 KK6  plan-3  C26  0.020
 KK6  plan-3  N5   0.020
 KK6  plan-3  C17  0.020
 KK6  plan-3  O3   0.020
 KK6  plan-3  C20  0.020
 KK6  plan-3  C22  0.020
 KK6  plan-3  C25  0.020
 KK6  plan-3  C24  0.020
 KK6  plan-3  C21  0.020
 KK6  plan-3  C19  0.020
 KK6  plan-3  C18  0.020
 KK6  plan-3  N4   0.020
 KK6  plan-3  C16  0.020
 KK6  plan-3  H4   0.020
 KK6  plan-3  H5   0.020
 KK6  plan-3  H6   0.020
 KK6  plan-3  H7   0.020

