# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:55:15 2022
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N
#
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
 K7F  K7F  4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide  ligand  71  40  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K7F
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
 K7F  N    N  NH2   0  -0.815  52.5775  -37.1097  37.6339
 K7F  C    C  C     0   0.483  51.3910  -36.6299  37.2253
 K7F  O    O  O     0  -0.474  50.3264  -37.0694  37.6373
 K7F  C1   C  CR6   0  -0.053  51.4287  -35.5210  36.2224
 K7F  C10  C  CH2   0  -0.281  51.6991  -30.4664  34.8044
 K7F  C11  C  CH2   0  -0.442  51.0386  -29.2921  35.5048
 K7F  C12  C  CH1   0  -0.099  50.5089  -28.2622  34.5066
 K7F  C13  C  CR6   0   0.615  52.2572  -26.5274  34.3907
 K7F  C14  C  CR6   0   0.541  52.6902  -25.2663  36.2173
 K7F  C15  C  CR6   0   0.304  51.6608  -25.8233  38.2459
 K7F  C16  C  CR6   0   0.078  52.2372  -26.9568  38.8148
 K7F  C17  C  CH3   0  -0.743  53.6715  -27.3123  38.5685
 K7F  C18  C  CR16  0  -0.332  51.4326  -27.7490  39.6204
 K7F  C19  C  CR6   0   0.042  50.1004  -27.4061  39.8370
 K7F  C2   C  CR16  0  -0.265  52.5223  -35.2768  35.3970
 K7F  C20  C  CSP   0   0.049  49.2867  -28.2297  40.6711
 K7F  C21  C  CR16  0  -0.327  49.5539  -26.2666  39.2529
 K7F  C22  C  CR6   0   0.063  50.3324  -25.4563  38.4388
 K7F  C23  C  CH3   0  -0.723  49.7634  -24.2325  37.7884
 K7F  C24  C  CR6   0  -0.139  53.6083  -24.4743  35.5167
 K7F  C25  C  CR16  0  -0.046  53.7573  -24.8562  34.1859
 K7F  C26  C  CR6   0   0.180  54.3458  -23.3394  36.0833
 K7F  C27  C  CR16  0  -0.382  54.9536  -23.3800  37.3387
 K7F  C28  C  CR16  0  -0.060  55.6519  -22.2717  37.7875
 K7F  C29  C  CR16  0  -0.059  55.2209  -21.1115  35.8917
 K7F  C3   C  CR16  0  -0.296  52.4892  -34.2414  34.4732
 K7F  C30  C  CR16  0  -0.380  54.4952  -22.1611  35.3521
 K7F  C4   C  CR16  0  -0.253  50.2989  -34.7142  36.0910
 K7F  C5   C  CR16  0  -0.271  50.2740  -33.6776  35.1761
 K7F  C6   C  CR6   0   0.092  51.3690  -33.4284  34.3505
 K7F  C7   C  CH2   0  -0.321  51.3160  -32.3239  33.3268
 K7F  C8   C  CH2   0  -0.288  50.3497  -30.1717  32.8478
 K7F  C9   C  CH2   0  -0.467  49.6463  -28.9727  33.4674
 K7F  N1   N  NT    0  -0.417  50.7763  -31.1002  33.8766
 K7F  N3   N  N     0  -0.493  52.0257  -26.2537  35.6790
 K7F  N4   N  NS    0  -0.249  48.6287  -28.8947  41.3439
 K7F  N5   N  N     0  -0.467  53.1198  -25.8582  33.6129
 K7F  N6   N  N     0  -0.407  55.7913  -21.1498  37.0899
 K7F  O1   O  O2    0  -0.498  52.4610  -24.9809  37.5067
 K7F  H1   H  HNH2  0   0.402  52.6022  -37.8365  38.3307
 K7F  H2   H  HNH2  0   0.410  53.4493  -36.6569  37.4224
 K7F  H3   H  HCH2  0   0.243  52.0138  -31.1993  35.5498
 K7F  H4   H  HCH2  0   0.195  52.6154  -30.1326  34.2866
 K7F  H5   H  HCH2  0   0.250  51.7378  -28.8267  36.2012
 K7F  H6   H  HCH2  0   0.228  50.1941  -29.6568  36.0959
 K7F  H7   H  HCH1  0   0.257  49.8910  -27.5360  35.0411
 K7F  H8   H  HCH3  0   0.266  54.3416  -26.4877  38.8132
 K7F  H9   H  HCH3  0   0.264  53.9629  -28.1688  39.1734
 K7F  H10  H  HCH3  0   0.257  53.8444  -27.5760  37.5236
 K7F  H11  H  HCR6  0   0.279  51.8452  -28.6366  40.0827
 K7F  H12  H  HCR6  0   0.254  53.4098  -35.8953  35.4446
 K7F  H13  H  HCR6  0   0.279  48.5170  -26.0113  39.4295
 K7F  H14  H  HCH3  0   0.255  49.7763  -24.3190  36.7007
 K7F  H15  H  HCH3  0   0.258  48.7307  -24.0806  38.0961
 K7F  H16  H  HCH3  0   0.256  50.3273  -23.3370  38.0503
 K7F  H17  H  HCR6  0   0.274  54.4593  -24.3168  33.5570
 K7F  H18  H  HCR6  0   0.275  54.9112  -24.2629  37.9603
 K7F  H19  H  HCR6  0   0.262  56.1283  -22.2982  38.7615
 K7F  H20  H  HCR6  0   0.262  55.3368  -20.1927  35.3271
 K7F  H21  H  HCR6  0   0.254  53.3509  -34.0659  33.8403
 K7F  H22  H  HCR6  0   0.267  54.0381  -22.0466  34.3776
 K7F  H23  H  HCR6  0   0.256  49.4358  -34.8959  36.7177
 K7F  H24  H  HCR6  0   0.246  49.3963  -33.0484  35.1033
 K7F  H25  H  HCH2  0   0.255  50.6640  -32.6442  32.5077
 K7F  H26  H  HCH2  0   0.216  52.3162  -32.1844  32.8845
 K7F  H27  H  HCH2  0   0.245  49.6559  -30.6829  32.1762
 K7F  H28  H  HCH2  0   0.194  51.1976  -29.8415  32.2217
 K7F  H29  H  HCH2  0   0.248  49.3359  -28.2763  32.6849
 K7F  H30  H  HCH2  0   0.246  48.7382  -29.3173  33.9666
 K7F  H32  H  HNH1  0   0.398  51.7419  -27.6928  32.8553
 K7F  N2   N  NH1   0  -0.651  51.5759  -27.5366  33.8369

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
 K7F  C8   C9   single    1.522  0.020  1.522
 K7F  C8   N1   single    1.450  0.020  1.450
 K7F  C7   N1   single    1.446  0.020  1.446
 K7F  C7   C6   single    1.507  0.020  1.507
 K7F  N5   C25  aromatic  1.319  0.020  1.319
 K7F  N5   C13  aromatic  1.340  0.020  1.340
 K7F  C9   C12  single    1.526  0.020  1.526
 K7F  N2   C13  single    1.338  0.020  1.338
 K7F  N2   C12  single    1.454  0.020  1.454
 K7F  N1   C10  single    1.454  0.020  1.454
 K7F  C3   C6   aromatic  1.390  0.020  1.390
 K7F  C3   C2   aromatic  1.388  0.020  1.388
 K7F  C25  C24  aromatic  1.393  0.020  1.393
 K7F  C6   C5   aromatic  1.394  0.020  1.394
 K7F  C13  N3   aromatic  1.337  0.020  1.337
 K7F  C12  C11  single    1.529  0.020  1.529
 K7F  C10  C11  single    1.519  0.020  1.519
 K7F  C2   C1   aromatic  1.392  0.020  1.392
 K7F  C30  C29  aromatic  1.385  0.020  1.385
 K7F  C30  C26  aromatic  1.395  0.020  1.395
 K7F  C5   C4   aromatic  1.383  0.020  1.383
 K7F  C24  C26  single    1.467  0.020  1.467
 K7F  C24  C14  aromatic  1.400  0.020  1.400
 K7F  C29  N6   aromatic  1.328  0.020  1.328
 K7F  N3   C14  aromatic  1.306  0.020  1.306
 K7F  C1   C4   aromatic  1.395  0.020  1.395
 K7F  C1   C    single    1.496  0.020  1.496
 K7F  C26  C27  aromatic  1.395  0.020  1.395
 K7F  C14  O1   single    1.340  0.020  1.340
 K7F  C    N    single    1.344  0.020  1.344
 K7F  C    O    double    1.223  0.020  1.223
 K7F  N6   C28  aromatic  1.328  0.020  1.328
 K7F  C27  C28  aromatic  1.385  0.020  1.385
 K7F  O1   C15  single    1.377  0.020  1.377
 K7F  C23  C22  single    1.498  0.020  1.498
 K7F  C15  C22  aromatic  1.392  0.020  1.392
 K7F  C15  C16  aromatic  1.393  0.020  1.393
 K7F  C22  C21  aromatic  1.388  0.020  1.388
 K7F  C17  C16  single    1.498  0.020  1.498
 K7F  C16  C18  aromatic  1.387  0.020  1.387
 K7F  C21  C19  aromatic  1.392  0.020  1.392
 K7F  C18  C19  aromatic  1.393  0.020  1.393
 K7F  C19  C20  single    1.427  0.020  1.427
 K7F  C20  N4   triple    1.152  0.020  1.152
 K7F  N    H1   single    0.860  0.020  1.020
 K7F  N    H2   single    0.860  0.020  1.020
 K7F  C10  H3   single    0.970  0.020  1.090
 K7F  C10  H4   single    0.970  0.020  1.090
 K7F  C11  H5   single    0.970  0.020  1.090
 K7F  C11  H6   single    0.970  0.020  1.090
 K7F  C12  H7   single    0.970  0.020  1.090
 K7F  C17  H8   single    0.970  0.020  1.090
 K7F  C17  H9   single    0.970  0.020  1.090
 K7F  C17  H10  single    0.970  0.020  1.090
 K7F  C18  H11  single    0.930  0.020  1.080
 K7F  C2   H12  single    0.930  0.020  1.080
 K7F  C21  H13  single    0.930  0.020  1.080
 K7F  C23  H14  single    0.970  0.020  1.090
 K7F  C23  H15  single    0.970  0.020  1.090
 K7F  C23  H16  single    0.970  0.020  1.090
 K7F  C25  H17  single    0.930  0.020  1.080
 K7F  C27  H18  single    0.930  0.020  1.080
 K7F  C28  H19  single    0.930  0.020  1.080
 K7F  C29  H20  single    0.930  0.020  1.080
 K7F  C3   H21  single    0.930  0.020  1.080
 K7F  C30  H22  single    0.930  0.020  1.080
 K7F  C4   H23  single    0.930  0.020  1.080
 K7F  C5   H24  single    0.930  0.020  1.080
 K7F  C7   H25  single    0.970  0.020  1.090
 K7F  C7   H26  single    0.970  0.020  1.090
 K7F  C8   H27  single    0.970  0.020  1.090
 K7F  C8   H28  single    0.970  0.020  1.090
 K7F  C9   H29  single    0.970  0.020  1.090
 K7F  C9   H30  single    0.970  0.020  1.090
 K7F  N2   H32  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
 K7F  H2   N    H1   116.72  3.000
 K7F  H2   N    C    122.77  3.000
 K7F  H1   N    C    119.32  3.000
 K7F  C1   C    O    120.95  3.000
 K7F  O    C    N    122.54  3.000
 K7F  C1   C    N    116.51  3.000
 K7F  C4   C1   C2   118.64  3.000
 K7F  C4   C1   C    118.14  3.000
 K7F  C2   C1   C    123.21  3.000
 K7F  H4   C10  H3   106.50  3.000
 K7F  H4   C10  N1   111.06  3.000
 K7F  H3   C10  N1   109.03  3.000
 K7F  H4   C10  C11  110.09  3.000
 K7F  H3   C10  C11  109.24  3.000
 K7F  N1   C10  C11  110.81  3.000
 K7F  H6   C11  H5   106.99  3.000
 K7F  H6   C11  C12  108.06  3.000
 K7F  H5   C11  C12  110.58  3.000
 K7F  H6   C11  C10  109.10  3.000
 K7F  H5   C11  C10  110.21  3.000
 K7F  C12  C11  C10  111.74  3.000
 K7F  H7   C12  N2   107.97  3.000
 K7F  H7   C12  C9   108.83  3.000
 K7F  N2   C12  C9   109.49  3.000
 K7F  H7   C12  C11  108.91  3.000
 K7F  N2   C12  C11  112.49  3.000
 K7F  C9   C12  C11  109.08  3.000
 K7F  N5   C13  N3   124.63  3.000
 K7F  N3   C13  N2   117.71  3.000
 K7F  N5   C13  N2   117.66  3.000
 K7F  O1   C14  N3   118.06  3.000
 K7F  O1   C14  C24  118.23  3.000
 K7F  N3   C14  C24  123.70  3.000
 K7F  O1   C15  C22  117.89  3.000
 K7F  C22  C15  C16  123.57  3.000
 K7F  O1   C15  C16  118.45  3.000
 K7F  C18  C16  C17  121.02  3.000
 K7F  C18  C16  C15  117.51  3.000
 K7F  C17  C16  C15  121.47  3.000
 K7F  H10  C17  H9   107.43  3.000
 K7F  H10  C17  H8   107.47  3.000
 K7F  H9   C17  H8   107.81  3.000
 K7F  H10  C17  C16  111.49  3.000
 K7F  H9   C17  C16  110.59  3.000
 K7F  H8   C17  C16  111.84  3.000
 K7F  H11  C18  C19  120.01  3.000
 K7F  H11  C18  C16  119.68  3.000
 K7F  C19  C18  C16  120.30  3.000
 K7F  C21  C19  C20  119.59  3.000
 K7F  C20  C19  C18  119.62  3.000
 K7F  C21  C19  C18  120.79  3.000
 K7F  H12  C2   C3   118.36  3.000
 K7F  H12  C2   C1   121.18  3.000
 K7F  C3   C2   C1   120.46  3.000
 K7F  N4   C20  C19  180.00  3.000
 K7F  H13  C21  C22  119.70  3.000
 K7F  H13  C21  C19  120.05  3.000
 K7F  C22  C21  C19  120.25  3.000
 K7F  C23  C22  C21  121.24  3.000
 K7F  C21  C22  C15  117.57  3.000
 K7F  C23  C22  C15  121.19  3.000
 K7F  H16  C23  H15  107.96  3.000
 K7F  H16  C23  H14  107.37  3.000
 K7F  H15  C23  H14  107.71  3.000
 K7F  H16  C23  C22  111.73  3.000
 K7F  H15  C23  C22  110.59  3.000
 K7F  H14  C23  C22  111.31  3.000
 K7F  C26  C24  C25  121.82  3.000
 K7F  C26  C24  C14  125.02  3.000
 K7F  C25  C24  C14  113.16  3.000
 K7F  H17  C25  N5   116.00  3.000
 K7F  H17  C25  C24  119.11  3.000
 K7F  N5   C25  C24  124.88  3.000
 K7F  C30  C26  C27  116.72  3.000
 K7F  C27  C26  C24  122.94  3.000
 K7F  C30  C26  C24  120.32  3.000
 K7F  H18  C27  C28  119.16  3.000
 K7F  H18  C27  C26  121.62  3.000
 K7F  C28  C27  C26  119.21  3.000
 K7F  H19  C28  N6   116.50  3.000
 K7F  H19  C28  C27  119.54  3.000
 K7F  N6   C28  C27  123.96  3.000
 K7F  H20  C29  N6   116.63  3.000
 K7F  H20  C29  C30  119.67  3.000
 K7F  N6   C29  C30  123.69  3.000
 K7F  H21  C3   C6   119.65  3.000
 K7F  H21  C3   C2   119.38  3.000
 K7F  C6   C3   C2   120.96  3.000
 K7F  H22  C30  C29  119.45  3.000
 K7F  H22  C30  C26  121.07  3.000
 K7F  C29  C30  C26  119.46  3.000
 K7F  H23  C4   C5   119.66  3.000
 K7F  H23  C4   C1   119.64  3.000
 K7F  C5   C4   C1   120.70  3.000
 K7F  H24  C5   C6   119.55  3.000
 K7F  H24  C5   C4   119.66  3.000
 K7F  C6   C5   C4   120.79  3.000
 K7F  C7   C6   C5   120.38  3.000
 K7F  C5   C6   C3   118.45  3.000
 K7F  C7   C6   C3   121.15  3.000
 K7F  H26  C7   H25  106.09  3.000
 K7F  H26  C7   N1   112.58  3.000
 K7F  H25  C7   N1   108.05  3.000
 K7F  H26  C7   C6   109.47  3.000
 K7F  H25  C7   C6   108.35  3.000
 K7F  N1   C7   C6   112.03  3.000
 K7F  H28  C8   H27  106.20  3.000
 K7F  H28  C8   N1   111.58  3.000
 K7F  H27  C8   N1   108.87  3.000
 K7F  H28  C8   C9   110.49  3.000
 K7F  H27  C8   C9   108.99  3.000
 K7F  N1   C8   C9   110.58  3.000
 K7F  H30  C9   H29  107.00  3.000
 K7F  H30  C9   C8   108.77  3.000
 K7F  H29  C9   C8   109.99  3.000
 K7F  H30  C9   C12  107.80  3.000
 K7F  H29  C9   C12  110.58  3.000
 K7F  C8   C9   C12  112.51  3.000
 K7F  C8   N1   C7   112.45  3.000
 K7F  C7   N1   C10  112.00  3.000
 K7F  C8   N1   C10  111.12  3.000
 K7F  C14  N3   C13  117.62  3.000
 K7F  C25  N5   C13  116.00  3.000
 K7F  C29  N6   C28  116.95  3.000
 K7F  C15  O1   C14  119.05  3.000
 K7F  H32  N2   C13  115.87  3.000
 K7F  H32  N2   C12  119.49  3.000
 K7F  C13  N2   C12  124.04  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
 K7F  CONST_01  C6   C3   C2   C1      0.00   0.0  0
 K7F  CONST_02  C6   C5   C4   C1      0.00   0.0  0
 K7F  CONST_03  C24  C25  N5   C13     0.00   0.0  0
 K7F  CONST_04  C24  C14  N3   C13     0.00   0.0  0
 K7F  CONST_05  N5   C25  C24  C14     0.00   0.0  0
 K7F  CONST_08  N5   C13  N3   C14     0.00   0.0  0
 K7F  CONST_09  C19  C21  C22  C15     0.00   0.0  0
 K7F  CONST_10  C19  C18  C16  C15     0.00   0.0  0
 K7F  CONST_11  C21  C22  C15  C16     0.00   0.0  0
 K7F  CONST_12  C21  C19  C18  C16     0.00   0.0  0
 K7F  CONST_13  C22  C15  C16  C18     0.00   0.0  0
 K7F  CONST_14  C22  C21  C19  C18     0.00   0.0  0
 K7F  CONST_15  C5   C6   C3   C2      0.00   0.0  0
 K7F  CONST_16  C5   C4   C1   C2      0.00   0.0  0
 K7F  CONST_17  C29  C30  C26  C24   180.00   0.0  0
 K7F  CONST_18  C28  C27  C26  C24   180.00   0.0  0
 K7F  CONST_19  N3   C13  N5   C25     0.00   0.0  0
 K7F  CONST_22  N3   C14  C24  C25     0.00   0.0  0
 K7F  CONST_23  N6   C29  C30  C26     0.00   0.0  0
 K7F  CONST_24  N5   C25  C24  C26   180.00   0.0  0
 K7F  CONST_25  N3   C14  C24  C26   180.00   0.0  0
 K7F  CONST_26  N6   C28  C27  C26     0.00   0.0  0
 K7F  CONST_27  C29  C30  C26  C27     0.00   0.0  0
 K7F  CONST_28  C29  N6   C28  C27     0.00   0.0  0
 K7F  CONST_29  C30  C29  N6   C28     0.00   0.0  0
 K7F  CONST_30  C30  C26  C27  C28     0.00   0.0  0
 K7F  CONST_31  C4   C5   C6   C3      0.00   0.0  0
 K7F  CONST_32  C4   C1   C2   C3      0.00   0.0  0
 K7F  CONST_33  C3   C2   C1   C     180.00   0.0  0
 K7F  CONST_34  C5   C4   C1   C     180.00   0.0  0
 K7F  CONST_35  O1   C14  N3   C13   180.00   0.0  0
 K7F  CONST_36  N2   C13  N3   C14   180.00   0.0  0
 K7F  CONST_37  C23  C22  C15  C16   180.00   0.0  0
 K7F  CONST_38  C20  C19  C18  C16   180.00   0.0  0
 K7F  CONST_39  C22  C15  C16  C17   180.00   0.0  0
 K7F  CONST_40  C19  C18  C16  C17   180.00   0.0  0
 K7F  CONST_41  O1   C15  C16  C18   180.00   0.0  0
 K7F  CONST_42  C23  C22  C21  C19   180.00   0.0  0
 K7F  CONST_43  C7   C6   C3   C2    180.00   0.0  0
 K7F  CONST_44  C22  C21  C19  C20   180.00   0.0  0
 K7F  CONST_45  O1   C15  C22  C21   180.00   0.0  0
 K7F  CONST_46  N2   C13  N5   C25   180.00   0.0  0
 K7F  CONST_47  O1   C14  C24  C25   180.00   0.0  0
 K7F  CONST_48  O1   C14  C24  C26     0.00   0.0  0
 K7F  CONST_49  C7   C6   C5   C4    180.00   0.0  0
 K7F  CONST_50  N5   C13  N2   C12   180.00   0.0  0
 K7F  CONST_51  N3   C13  N2   C12     0.00   0.0  0
 K7F  CONST_52  H21  C3   C2   C1    180.00   0.0  0
 K7F  CONST_53  H24  C5   C4   C1    180.00   0.0  0
 K7F  CONST_54  H17  C25  N5   C13   180.00   0.0  0
 K7F  CONST_55  H13  C21  C22  C15   180.00   0.0  0
 K7F  CONST_56  H11  C18  C16  C15   180.00   0.0  0
 K7F  CONST_57  H23  C4   C1   C2    180.00   0.0  0
 K7F  CONST_58  H22  C30  C26  C24     0.00   0.0  0
 K7F  CONST_59  H18  C27  C26  C24     0.00   0.0  0
 K7F  CONST_60  H20  C29  C30  C26   180.00   0.0  0
 K7F  CONST_61  H19  C28  C27  C26   180.00   0.0  0
 K7F  CONST_62  H12  C2   C1   C4    180.00   0.0  0
 K7F  CONST_63  H32  N2   C13  N3    180.00   0.0  0
 K7F  CONST_64  H1   N    C    C1    180.00   0.0  0
 K7F  CONST_65  H2   N    C    C1      0.00   0.0  0
 K7F  Var_01    C9   C8   N1   C10   -60.01  30.0  1
 K7F  Var_02    C8   N1   C10  C11    60.91  30.0  1
 K7F  Var_03    N1   C8   C9   C12    55.82  30.0  1
 K7F  Var_04    N1   C10  C11  C12   -56.87  30.0  1
 K7F  Var_05    C6   C7   N1   C10    71.21  30.0  2
 K7F  Var_06    C22  C15  O1   C14   -99.36  30.0  2
 K7F  Var_07    C24  C14  O1   C15  -173.87  30.0  3
 K7F  Var_08    N1   C7   C6   C3   -135.76  30.0  2
 K7F  Var_09    C2   C1   C    N      21.75  30.0  2
 K7F  Var_10    H14  C23  C22  C15    63.26  30.0  2
 K7F  Var_11    H8   C17  C16  C15    54.15  30.0  2

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
 K7F  chir_01  C12  C9  N2  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
 K7F  plan-1  C15  0.020
 K7F  plan-1  C16  0.020
 K7F  plan-1  C17  0.020
 K7F  plan-1  C18  0.020
 K7F  plan-1  C19  0.020
 K7F  plan-1  C20  0.020
 K7F  plan-1  C21  0.020
 K7F  plan-1  C22  0.020
 K7F  plan-1  C23  0.020
 K7F  plan-1  N4   0.020
 K7F  plan-1  O1   0.020
 K7F  plan-1  H11  0.020
 K7F  plan-1  H13  0.020
 K7F  plan-2  C    0.020
 K7F  plan-2  C1   0.020
 K7F  plan-2  C2   0.020
 K7F  plan-2  C3   0.020
 K7F  plan-2  C4   0.020
 K7F  plan-2  C5   0.020
 K7F  plan-2  C6   0.020
 K7F  plan-2  C7   0.020
 K7F  plan-2  H12  0.020
 K7F  plan-2  H21  0.020
 K7F  plan-2  H23  0.020
 K7F  plan-2  H24  0.020
 K7F  plan-3  C24  0.020
 K7F  plan-3  C26  0.020
 K7F  plan-3  C27  0.020
 K7F  plan-3  C28  0.020
 K7F  plan-3  C29  0.020
 K7F  plan-3  C30  0.020
 K7F  plan-3  N6   0.020
 K7F  plan-3  H18  0.020
 K7F  plan-3  H19  0.020
 K7F  plan-3  H20  0.020
 K7F  plan-3  H22  0.020
 K7F  plan-4  C13  0.020
 K7F  plan-4  C14  0.020
 K7F  plan-4  C24  0.020
 K7F  plan-4  C25  0.020
 K7F  plan-4  C26  0.020
 K7F  plan-4  N3   0.020
 K7F  plan-4  N5   0.020
 K7F  plan-4  O1   0.020
 K7F  plan-4  H17  0.020
 K7F  plan-4  N2   0.020
 K7F  plan-5  C12  0.020
 K7F  plan-5  C13  0.020
 K7F  plan-5  H32  0.020
 K7F  plan-5  N2   0.020
 K7F  plan-6  N    0.020
 K7F  plan-6  C    0.020
 K7F  plan-6  O    0.020
 K7F  plan-6  C1   0.020
 K7F  plan-6  H1   0.020
 K7F  plan-6  H2   0.020

