# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:25:14 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F
#
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
 K0B  K0B  ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine  ligand  60  38  .  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_K0B
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
 K0B  C4   C  CR6   0   0.369  -6.6739  -0.1153   2.1700
 K0B  C5   C  CR16  0  -0.434  -5.6213   0.4502   2.8889
 K0B  C6   C  CR16  0  -0.295  -4.4183   0.7385   2.2714
 K0B  N1   N  NR15  0  -0.714  -3.3143   0.5827   0.0014
 K0B  C7   C  CR56  0   0.363  -4.3185   0.4387   0.9183
 K0B  C8   C  CR6   0   0.537  -0.5926  -0.2514  -1.6727
 K0B  N2   N  NH1   0  -0.653  -1.7129  -0.6728  -2.2752
 K0B  C9   C  CR56  0  -0.040   0.5845  -1.0211  -1.6745
 K0B  C10  C  CR56  0   0.495   1.6594  -0.4660  -1.0017
 K0B  C11  C  CR6   0   0.656   0.5425   1.3637  -0.4593
 K0B  C12  C  CH2   0  -0.314   1.5665   3.0758   0.9539
 K0B  N3   N  N     0  -0.518   1.6968   0.7041  -0.3825
 K0B  C13  C  CH2   0  -0.189   1.7125   4.5793   0.8178
 K0B  C14  C  CH2   0  -0.182  -0.4939   4.8224   0.1596
 K0B  C15  C  CH2   0  -0.325  -0.7490   3.3289   0.2602
 K0B  N4   N  N     0  -0.598  -0.5872   0.9221  -1.0459
 K0B  C3   C  CR6   0   0.345  -6.5685  -0.4096   0.8288
 K0B  F    F  F     0  -0.316  -7.8280  -0.3836   2.8009
 K0B  C2   C  CR56  0  -0.042  -5.3704  -0.1307   0.1809
 K0B  N    N  N     0  -0.463  -4.9990  -0.3256  -1.1235
 K0B  C1   C  CR5   0   0.456  -3.7692   0.1109  -1.1842
 K0B  C    C  CH2   0  -0.415  -2.9117   0.1207  -2.4099
 K0B  N5   N  NT    0  -0.515   0.4956   2.6037   0.0955
 K0B  O    O  O2    0  -0.483   0.4974   5.2505   1.0642
 K0B  N6   N  NR5   0  -0.624   2.6603  -1.3956  -1.1100
 K0B  C16  C  CR15  0   0.090   2.1348  -2.4420  -1.8376
 K0B  N7   N  N     0  -0.443   0.9035  -2.2521  -2.1920
 K0B  C17  C  CR6   0   0.345   3.9552  -1.3339  -0.5544
 K0B  C26  C  CR16  0  -0.378   4.4834  -2.4374   0.0594
 K0B  C25  C  CR66  0   0.133   5.7897  -2.3980   0.5959
 K0B  C20  C  CR66  0   0.108   6.5356  -1.1946   0.5150
 K0B  C19  C  CR16  0  -0.312   5.9521  -0.0726  -0.1191
 K0B  C18  C  CR16  0  -0.278   4.6955  -0.1344  -0.6500
 K0B  C24  C  CR16  0  -0.312   6.3661  -3.5240   1.2294
 K0B  C23  C  CR16  0  -0.255   7.6262  -3.4538   1.7580
 K0B  C22  C  CR16  0  -0.256   8.3683  -2.2565   1.6780
 K0B  C21  C  CR16  0  -0.306   7.8352  -1.1525   1.0700
 K0B  H1   H  HCR6  0   0.290  -5.7635   0.6598   3.9407
 K0B  H2   H  HCR6  0   0.280  -3.6001   1.1764   2.8259
 K0B  H3   H  HNR5  0   0.438  -2.3758   0.9404   0.1364
 K0B  H4   H  HNH1  0   0.414  -1.7010  -1.5836  -2.7041
 K0B  H6   H  HCH2  0   0.232   1.3581   2.8108   1.9985
 K0B  H7   H  HCH2  0   0.243   2.4434   4.9429   1.5413
 K0B  H8   H  HCH2  0   0.207   2.0841   4.8172  -0.1890
 K0B  H9   H  HCH2  0   0.208  -0.2037   5.0680  -0.8716
 K0B  H10  H  HCH2  0   0.244  -1.4109   5.3652   0.3918
 K0B  H11  H  HCH2  0   0.229  -1.2005   3.0920   1.2335
 K0B  H12  H  HCH2  0   0.266  -1.4559   3.0468  -0.5162
 K0B  H14  H  HCH2  0   0.284  -2.6477   1.1497  -2.6635
 K0B  H15  H  HCH2  0   0.300  -3.4928  -0.2832  -3.2354
 K0B  H16  H  HCR5  0   0.298   2.7348  -3.3056  -2.0834
 K0B  H17  H  HCR6  0   0.276   3.9026  -3.3476   0.1504
 K0B  H18  H  HCR6  0   0.264   6.5204   0.8469  -0.1883
 K0B  H19  H  HCR6  0   0.274   4.2676   0.7268  -1.1426
 K0B  H20  H  HCR6  0   0.259   5.7960  -4.4433   1.2893
 K0B  H21  H  HCR6  0   0.262   8.0593  -4.3196   2.2414
 K0B  H22  H  HCR6  0   0.261   9.3627  -2.2143   2.1026
 K0B  H23  H  HCR6  0   0.259   8.4037  -0.2323   1.0107
 K0B  F1   F  F     0  -0.298  -7.5922  -0.9524   0.1669
 K0B  H5   H  HCH2  0   0.273   2.5015   2.5988   0.6724

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
 K0B  F1   C3   single    1.334  0.020  1.334
 K0B  F    C4   single    1.342  0.020  1.342
 K0B  C3   C4   aromatic  1.377  0.020  1.377
 K0B  C3   C2   aromatic  1.390  0.020  1.390
 K0B  C4   C5   aromatic  1.394  0.020  1.394
 K0B  N    C2   aromatic  1.370  0.020  1.370
 K0B  N    C1   aromatic  1.306  0.020  1.306
 K0B  C2   C7   aromatic  1.405  0.020  1.405
 K0B  C5   C6   aromatic  1.383  0.020  1.383
 K0B  C1   C    single    1.496  0.020  1.496
 K0B  C1   N1   aromatic  1.355  0.020  1.355
 K0B  C    N2   single    1.444  0.020  1.444
 K0B  N2   C8   single    1.340  0.020  1.340
 K0B  C7   C6   aromatic  1.389  0.020  1.389
 K0B  C7   N1   aromatic  1.367  0.020  1.367
 K0B  N7   C9   aromatic  1.373  0.020  1.373
 K0B  N7   C16  aromatic  1.295  0.020  1.295
 K0B  C8   C9   aromatic  1.406  0.020  1.406
 K0B  C8   N4   aromatic  1.330  0.020  1.330
 K0B  C9   C10  aromatic  1.384  0.020  1.384
 K0B  C16  N6   aromatic  1.379  0.020  1.379
 K0B  N4   C11  aromatic  1.347  0.020  1.347
 K0B  C10  N6   aromatic  1.370  0.020  1.370
 K0B  C10  N3   aromatic  1.324  0.020  1.324
 K0B  N6   C17  single    1.410  0.020  1.410
 K0B  C11  N3   aromatic  1.332  0.020  1.332
 K0B  C11  N5   single    1.359  0.020  1.359
 K0B  C15  N5   single    1.450  0.020  1.450
 K0B  C15  C14  single    1.518  0.020  1.518
 K0B  N5   C12  single    1.451  0.020  1.451
 K0B  C17  C18  aromatic  1.413  0.020  1.413
 K0B  C17  C26  aromatic  1.369  0.020  1.369
 K0B  C14  O    single    1.409  0.020  1.409
 K0B  C18  C19  aromatic  1.366  0.020  1.366
 K0B  C26  C25  aromatic  1.413  0.020  1.413
 K0B  C19  C20  aromatic  1.415  0.020  1.415
 K0B  C12  C13  single    1.517  0.020  1.517
 K0B  O    C13  single    1.410  0.020  1.410
 K0B  C25  C20  aromatic  1.418  0.020  1.418
 K0B  C25  C24  aromatic  1.415  0.020  1.415
 K0B  C20  C21  aromatic  1.414  0.020  1.414
 K0B  C24  C23  aromatic  1.368  0.020  1.368
 K0B  C21  C22  aromatic  1.368  0.020  1.368
 K0B  C23  C22  aromatic  1.411  0.020  1.411
 K0B  C5   H1   single    0.930  0.020  1.080
 K0B  C6   H2   single    0.930  0.020  1.080
 K0B  N1   H3   single    0.860  0.020  1.020
 K0B  N2   H4   single    0.860  0.020  1.020
 K0B  C12  H5   single    0.970  0.020  1.090
 K0B  C12  H6   single    0.970  0.020  1.090
 K0B  C13  H7   single    0.970  0.020  1.090
 K0B  C13  H8   single    0.970  0.020  1.090
 K0B  C14  H9   single    0.970  0.020  1.090
 K0B  C14  H10  single    0.970  0.020  1.090
 K0B  C15  H11  single    0.970  0.020  1.090
 K0B  C15  H12  single    0.970  0.020  1.090
 K0B  C    H14  single    0.970  0.020  1.090
 K0B  C    H15  single    0.970  0.020  1.090
 K0B  C16  H16  single    0.930  0.020  1.080
 K0B  C26  H17  single    0.930  0.020  1.080
 K0B  C19  H18  single    0.930  0.020  1.080
 K0B  C18  H19  single    0.930  0.020  1.080
 K0B  C24  H20  single    0.930  0.020  1.080
 K0B  C23  H21  single    0.930  0.020  1.080
 K0B  C22  H22  single    0.930  0.020  1.080
 K0B  C21  H23  single    0.930  0.020  1.080

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
 K0B  F    C4   C3   118.73  3.000
 K0B  C3   C4   C5   122.08  3.000
 K0B  F    C4   C5   119.19  3.000
 K0B  H1   C5   C6   120.54  3.000
 K0B  H1   C5   C4   118.72  3.000
 K0B  C6   C5   C4   120.74  3.000
 K0B  H2   C6   C7   122.17  3.000
 K0B  H2   C6   C5   120.93  3.000
 K0B  C7   C6   C5   116.90  3.000
 K0B  H3   N1   C1   123.40  3.000
 K0B  H3   N1   C7   128.90  3.000
 K0B  C1   N1   C7   107.67  3.000
 K0B  C2   C7   N1   103.92  3.000
 K0B  N1   C7   C6   133.08  3.000
 K0B  C2   C7   C6   123.00  3.000
 K0B  N4   C8   C9   118.68  3.000
 K0B  N4   C8   N2   119.51  3.000
 K0B  C9   C8   N2   121.81  3.000
 K0B  H4   N2   C    117.86  3.000
 K0B  H4   N2   C8   117.78  3.000
 K0B  C    N2   C8   124.28  3.000
 K0B  N7   C9   C10  111.24  3.000
 K0B  C10  C9   C8   115.46  3.000
 K0B  N7   C9   C8   133.28  3.000
 K0B  N6   C10  N3   128.00  3.000
 K0B  N3   C10  C9   127.12  3.000
 K0B  N6   C10  C9   104.88  3.000
 K0B  N5   C11  N4   116.60  3.000
 K0B  N5   C11  N3   117.27  3.000
 K0B  N4   C11  N3   126.13  3.000
 K0B  H6   C12  H5   107.69  3.000
 K0B  H6   C12  N5   110.13  3.000
 K0B  H5   C12  N5   109.81  3.000
 K0B  H6   C12  C13  110.06  3.000
 K0B  H5   C12  C13  109.21  3.000
 K0B  N5   C12  C13  109.90  3.000
 K0B  C11  N3   C10  112.71  3.000
 K0B  H8   C13  H7   107.99  3.000
 K0B  H8   C13  O    110.39  3.000
 K0B  H7   C13  O    107.63  3.000
 K0B  H8   C13  C12  109.22  3.000
 K0B  H7   C13  C12  109.60  3.000
 K0B  O    C13  C12  111.92  3.000
 K0B  H10  C14  H9   108.09  3.000
 K0B  H10  C14  O    107.68  3.000
 K0B  H9   C14  O    110.42  3.000
 K0B  H10  C14  C15  109.52  3.000
 K0B  H9   C14  C15  109.05  3.000
 K0B  O    C14  C15  112.00  3.000
 K0B  H12  C15  H11  108.03  3.000
 K0B  H12  C15  N5   110.31  3.000
 K0B  H11  C15  N5   110.21  3.000
 K0B  H12  C15  C14  108.49  3.000
 K0B  H11  C15  C14  109.87  3.000
 K0B  N5   C15  C14  109.89  3.000
 K0B  C11  N4   C8   119.84  3.000
 K0B  C2   C3   F1   120.77  3.000
 K0B  C2   C3   C4   118.48  3.000
 K0B  F1   C3   C4   120.75  3.000
 K0B  N    C2   C3   130.44  3.000
 K0B  N    C2   C7   110.75  3.000
 K0B  C3   C2   C7   118.81  3.000
 K0B  C1   N    C2   104.58  3.000
 K0B  C    C1   N    125.44  3.000
 K0B  C    C1   N1   121.49  3.000
 K0B  N    C1   N1   113.07  3.000
 K0B  H15  C    H14  107.63  3.000
 K0B  H15  C    C1   108.26  3.000
 K0B  H14  C    C1   109.57  3.000
 K0B  H15  C    N2   108.08  3.000
 K0B  H14  C    N2   109.80  3.000
 K0B  C1   C    N2   113.32  3.000
 K0B  C15  N5   C12  113.79  3.000
 K0B  C12  N5   C11  120.84  3.000
 K0B  C15  N5   C11  122.16  3.000
 K0B  C14  O    C13  110.46  3.000
 K0B  C17  N6   C16  126.23  3.000
 K0B  C17  N6   C10  127.58  3.000
 K0B  C16  N6   C10  106.15  3.000
 K0B  H16  C16  N7   125.67  3.000
 K0B  H16  C16  N6   121.02  3.000
 K0B  N7   C16  N6   113.30  3.000
 K0B  C16  N7   C9   104.43  3.000
 K0B  C18  C17  C26  120.84  3.000
 K0B  C26  C17  N6   119.71  3.000
 K0B  C18  C17  N6   119.45  3.000
 K0B  H17  C26  C25  119.16  3.000
 K0B  H17  C26  C17  120.53  3.000
 K0B  C25  C26  C17  120.31  3.000
 K0B  C24  C25  C20  119.12  3.000
 K0B  C24  C25  C26  121.64  3.000
 K0B  C20  C25  C26  119.23  3.000
 K0B  C21  C20  C19  122.11  3.000
 K0B  C21  C20  C25  119.10  3.000
 K0B  C19  C20  C25  118.80  3.000
 K0B  H18  C19  C18  119.76  3.000
 K0B  H18  C19  C20  119.05  3.000
 K0B  C18  C19  C20  121.19  3.000
 K0B  H19  C18  C19  120.37  3.000
 K0B  H19  C18  C17  120.00  3.000
 K0B  C19  C18  C17  119.63  3.000
 K0B  H20  C24  C23  120.45  3.000
 K0B  H20  C24  C25  119.06  3.000
 K0B  C23  C24  C25  120.49  3.000
 K0B  H21  C23  C22  119.59  3.000
 K0B  H21  C23  C24  120.01  3.000
 K0B  C22  C23  C24  120.40  3.000
 K0B  H22  C22  C21  120.06  3.000
 K0B  H22  C22  C23  119.62  3.000
 K0B  C21  C22  C23  120.32  3.000
 K0B  H23  C21  C22  120.35  3.000
 K0B  H23  C21  C20  119.09  3.000
 K0B  C22  C21  C20  120.57  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
 K0B  CONST_01  N    C2   C3   C4    180.00   0.0  0
 K0B  CONST_02  C7   C2   C3   C4      0.00   0.0  0
 K0B  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 K0B  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 K0B  CONST_05  C2   C7   C6   C5      0.00   0.0  0
 K0B  CONST_06  N1   C7   C6   C5    180.00   0.0  0
 K0B  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 K0B  CONST_08  C3   C2   C7   C6      0.00   0.0  0
 K0B  CONST_09  N    C2   C7   C6    180.00   0.0  0
 K0B  CONST_10  C1   N1   C7   C6    180.00   0.0  0
 K0B  CONST_11  C2   N    C1   N1      0.00   0.0  0
 K0B  CONST_12  C3   C2   C7   N1    180.00   0.0  0
 K0B  CONST_13  N    C2   C7   N1      0.00   0.0  0
 K0B  CONST_14  C1   N    C2   C7      0.00   0.0  0
 K0B  CONST_15  N    C1   N1   C7      0.00   0.0  0
 K0B  CONST_16  C16  N7   C9   C8    180.00   0.0  0
 K0B  CONST_17  N6   C10  C9   C8    180.00   0.0  0
 K0B  CONST_18  N3   C10  C9   C8      0.00   0.0  0
 K0B  CONST_19  N3   C11  N4   C8      0.00   0.0  0
 K0B  CONST_20  N6   C16  N7   C9      0.00   0.0  0
 K0B  CONST_21  C11  N4   C8   C9      0.00   0.0  0
 K0B  CONST_22  C16  N6   C10  C9      0.00   0.0  0
 K0B  CONST_23  C17  N6   C10  C9    180.00   0.0  0
 K0B  CONST_24  C11  N3   C10  C9      0.00   0.0  0
 K0B  CONST_25  C16  N7   C9   C10     0.00   0.0  0
 K0B  CONST_26  N4   C8   C9   C10     0.00   0.0  0
 K0B  CONST_27  N7   C16  N6   C10     0.00   0.0  0
 K0B  CONST_30  N4   C11  N3   C10     0.00   0.0  0
 K0B  CONST_31  N6   C10  N3   C11   180.00   0.0  0
 K0B  CONST_32  N7   C9   C10  N3    180.00   0.0  0
 K0B  CONST_33  C16  N6   C10  N3    180.00   0.0  0
 K0B  CONST_34  C17  N6   C10  N3      0.00   0.0  0
 K0B  CONST_35  N7   C9   C8   N4    180.00   0.0  0
 K0B  CONST_36  C1   N    C2   C3    180.00   0.0  0
 K0B  CONST_37  C1   N1   C7   C2      0.00   0.0  0
 K0B  CONST_38  N7   C9   C10  N6      0.00   0.0  0
 K0B  CONST_39  C19  C18  C17  N6    180.00   0.0  0
 K0B  CONST_40  C25  C26  C17  N6    180.00   0.0  0
 K0B  CONST_43  C17  N6   C16  N7    180.00   0.0  0
 K0B  CONST_44  C20  C19  C18  C17     0.00   0.0  0
 K0B  CONST_45  C20  C25  C26  C17     0.00   0.0  0
 K0B  CONST_46  C24  C25  C26  C17   180.00   0.0  0
 K0B  CONST_47  C19  C18  C17  C26     0.00   0.0  0
 K0B  CONST_48  C19  C20  C25  C26     0.00   0.0  0
 K0B  CONST_49  C21  C20  C25  C26   180.00   0.0  0
 K0B  CONST_50  C23  C24  C25  C26   180.00   0.0  0
 K0B  CONST_51  C18  C17  C26  C25     0.00   0.0  0
 K0B  CONST_52  C18  C19  C20  C25     0.00   0.0  0
 K0B  CONST_53  C22  C21  C20  C25     0.00   0.0  0
 K0B  CONST_54  C22  C23  C24  C25     0.00   0.0  0
 K0B  CONST_55  C23  C24  C25  C20     0.00   0.0  0
 K0B  CONST_56  C23  C22  C21  C20     0.00   0.0  0
 K0B  CONST_57  C24  C25  C20  C19   180.00   0.0  0
 K0B  CONST_58  C22  C21  C20  C19   180.00   0.0  0
 K0B  CONST_59  C21  C20  C19  C18   180.00   0.0  0
 K0B  CONST_60  C21  C20  C25  C24     0.00   0.0  0
 K0B  CONST_61  C21  C22  C23  C24     0.00   0.0  0
 K0B  CONST_62  N5   C11  N4   C8    180.00   0.0  0
 K0B  CONST_63  N5   C11  N3   C10   180.00   0.0  0
 K0B  CONST_64  F1   C3   C4   C5    180.00   0.0  0
 K0B  CONST_65  F    C4   C5   C6    180.00   0.0  0
 K0B  CONST_66  F1   C3   C2   C7    180.00   0.0  0
 K0B  CONST_67  C    C1   N1   C7    180.00   0.0  0
 K0B  CONST_68  N7   C9   C8   N2      0.00   0.0  0
 K0B  CONST_69  C10  C9   C8   N2    180.00   0.0  0
 K0B  CONST_70  C11  N4   C8   N2    180.00   0.0  0
 K0B  CONST_71  N    C2   C3   F1      0.00   0.0  0
 K0B  CONST_72  C2   C3   C4   F     180.00   0.0  0
 K0B  CONST_73  C    C1   N    C2    180.00   0.0  0
 K0B  CONST_74  H2   C6   C5   C4    180.00   0.0  0
 K0B  CONST_75  H3   N1   C7   C6      0.00   0.0  0
 K0B  CONST_76  H1   C5   C6   C7    180.00   0.0  0
 K0B  CONST_77  H16  C16  N7   C9    180.00   0.0  0
 K0B  CONST_78  H19  C18  C17  N6      0.00   0.0  0
 K0B  CONST_79  H17  C26  C17  N6      0.00   0.0  0
 K0B  CONST_80  H18  C19  C18  C17   180.00   0.0  0
 K0B  CONST_81  H20  C24  C25  C26     0.00   0.0  0
 K0B  CONST_82  H23  C21  C20  C25   180.00   0.0  0
 K0B  CONST_83  H21  C23  C24  C25   180.00   0.0  0
 K0B  CONST_84  H22  C22  C21  C20   180.00   0.0  0
 K0B  CONST_85  C    N2   C8   C9    180.00   0.0  0
 K0B  CONST_86  C    N2   C8   N4      0.00   0.0  0
 K0B  CONST_87  H4   N2   C8   C9      0.00   0.0  0
 K0B  Var_01    C14  C15  N5   C11  -149.14  30.0  1
 K0B  Var_02    C13  C12  N5   C11   148.71  30.0  1
 K0B  Var_03    N4   C11  N5   C12   168.84  30.0  3
 K0B  Var_04    C15  C14  O    C13    59.36  30.0  1
 K0B  Var_05    O    C14  C15  N5    -54.48  30.0  1
 K0B  Var_06    O    C13  C12  N5     54.64  30.0  1
 K0B  Var_07    H7   C13  O    C14  -179.92  30.0  1
 K0B  Var_08    N2   C    C1   N1     61.31  30.0  2
 K0B  Var_09    C1   C    N2   C8    -81.65  30.0  1

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
 K0B  plan-1  C4   0.020
 K0B  plan-1  C5   0.020
 K0B  plan-1  C6   0.020
 K0B  plan-1  N1   0.020
 K0B  plan-1  C7   0.020
 K0B  plan-1  C3   0.020
 K0B  plan-1  F    0.020
 K0B  plan-1  C2   0.020
 K0B  plan-1  N    0.020
 K0B  plan-1  C1   0.020
 K0B  plan-1  C    0.020
 K0B  plan-1  H1   0.020
 K0B  plan-1  H2   0.020
 K0B  plan-1  H3   0.020
 K0B  plan-1  F1   0.020
 K0B  plan-2  C8   0.020
 K0B  plan-2  N2   0.020
 K0B  plan-2  C9   0.020
 K0B  plan-2  C10  0.020
 K0B  plan-2  C11  0.020
 K0B  plan-2  N3   0.020
 K0B  plan-2  N4   0.020
 K0B  plan-2  N5   0.020
 K0B  plan-2  N6   0.020
 K0B  plan-2  C16  0.020
 K0B  plan-2  N7   0.020
 K0B  plan-2  C17  0.020
 K0B  plan-2  H16  0.020
 K0B  plan-3  N6   0.020
 K0B  plan-3  C17  0.020
 K0B  plan-3  C26  0.020
 K0B  plan-3  C25  0.020
 K0B  plan-3  C20  0.020
 K0B  plan-3  C19  0.020
 K0B  plan-3  C18  0.020
 K0B  plan-3  C24  0.020
 K0B  plan-3  C23  0.020
 K0B  plan-3  C22  0.020
 K0B  plan-3  C21  0.020
 K0B  plan-3  H17  0.020
 K0B  plan-3  H18  0.020
 K0B  plan-3  H19  0.020
 K0B  plan-3  H20  0.020
 K0B  plan-3  H21  0.020
 K0B  plan-3  H22  0.020
 K0B  plan-3  H23  0.020
 K0B  plan-4  C8   0.020
 K0B  plan-4  N2   0.020
 K0B  plan-4  C    0.020
 K0B  plan-4  H4   0.020

