# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 11:29:45 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cnc5c(N)ncnc45)C(C)(C)C
#
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
 K9Y  K9Y  1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  63  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K9Y
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
 K9Y  C1   C  CR16  0   0.085   -7.1533   0.0827  -2.3227
 K9Y  N2   N  N     0  -0.439   -6.0622   0.2411  -1.5992
 K9Y  C3   C  CR56  0   0.474   -6.3339   0.7136  -0.3871
 K9Y  C4   C  CR56  0  -0.003   -7.5900   1.0276   0.1088
 K9Y  C5   C  CR6   0   0.455   -8.6720   0.8153  -0.7612
 K9Y  N6   N  N     0  -0.493   -8.4169   0.3361  -1.9807
 K9Y  N7   N  N     0  -0.446   -7.5117   1.4940   1.3948
 K9Y  N8   N  NR5   0  -0.612   -5.4681   1.0031   0.6332
 K9Y  C9   C  CR15  0   0.112   -6.2425   1.4613   1.6675
 K9Y  C10  C  CR16  0  -0.316   -2.0840  -0.4402   0.2098
 K9Y  C11  C  CR6   0   0.411   -1.2771   0.6018   0.6754
 K9Y  C12  C  CR16  0  -0.329   -1.8934   1.7775   1.1113
 K9Y  C13  C  CR16  0  -0.261   -3.2667   1.9183   1.0818
 K9Y  C14  C  CR6   0   0.319   -4.0605   0.8719   0.6355
 K9Y  C15  C  CR16  0  -0.252   -3.4609  -0.3000   0.2009
 K9Y  N16  N  NR5   0  -0.458    4.5406  -0.6356   0.0121
 K9Y  C17  C  CR5   0   0.640    3.2903  -1.0893   0.2939
 K9Y  C18  C  CR15  0  -0.505    3.3578  -2.4562   0.3214
 K9Y  C19  C  CR5   0   0.369    4.7173  -2.7457   0.0577
 K9Y  N20  N  N     0  -0.280    5.4149  -1.6467  -0.1082
 K9Y  C21  C  CT    0  -0.200    5.3403  -4.1113  -0.0561
 K9Y  C22  C  CR6   0   0.292    4.9825   0.6969  -0.0942
 K9Y  C23  C  CR16  0  -0.282    4.2892   1.6134  -0.8745
 K9Y  C24  C  CR16  0  -0.273    4.7356   2.9247  -0.9572
 K9Y  C25  C  CR6   0   0.116    5.8816   3.3423  -0.2913
 K9Y  C26  C  CR16  0  -0.268    6.5780   2.3985   0.4629
 K9Y  C27  C  CR16  0  -0.236    6.1375   1.0925   0.5711
 K9Y  C28  C  CH3   0  -0.706    6.3601   4.7611  -0.3752
 K9Y  N29  N  NH1   0  -0.801    2.2636  -0.1922   0.5498
 K9Y  C30  C  C     0   0.759    0.9359  -0.4950   0.3894
 K9Y  O31  O  O     0  -0.432    0.5409  -1.5655  -0.0046
 K9Y  C33  C  CH3   0  -0.616    6.8506  -4.0063  -0.2579
 K9Y  C34  C  CH3   0  -0.612    5.0537  -4.9065   1.2222
 K9Y  C35  C  CH3   0  -0.610    4.7141  -4.8320  -1.2565
 K9Y  N36  N  NH2   0  -0.805   -9.9362   1.0847  -0.4149
 K9Y  H1   H  HCR6  0   0.245   -7.0120  -0.3055  -3.3247
 K9Y  H2   H  HCR5  0   0.277   -5.8017   1.7430   2.6120
 K9Y  H3   H  HCR6  0   0.307   -1.6485  -1.3619  -0.1366
 K9Y  H4   H  HCR6  0   0.233   -1.2940   2.6050   1.4720
 K9Y  H5   H  HCR6  0   0.249   -3.7124   2.8516   1.4010
 K9Y  H6   H  HCR6  0   0.260   -4.0670  -1.1236  -0.1508
 K9Y  H7   H  HCR5  0   0.253    2.5534  -3.1451   0.5042
 K9Y  H8   H  HCR6  0   0.255    3.4256   1.3011  -1.4472
 K9Y  H9   H  HCR6  0   0.222    4.1920   3.6258  -1.5784
 K9Y  H10  H  HCR6  0   0.229    7.4839   2.6912   0.9796
 K9Y  H11  H  HCR6  0   0.257    6.6889   0.3716   1.1587
 K9Y  H12  H  HCH3  0   0.238    6.1864   5.2935   0.5616
 K9Y  H13  H  HCH3  0   0.242    7.4298   4.8114  -0.5786
 K9Y  H14  H  HCH3  0   0.232    5.8480   5.3122  -1.1628
 K9Y  H15  H  HNH1  0   0.379    2.5416   0.7166   0.8862
 K9Y  H16  H  HNH1  0   0.368    0.5422   1.4023   1.0686
 K9Y  H17  H  HCH3  0   0.222    7.3341  -3.4984   0.5767
 K9Y  H18  H  HCH3  0   0.212    7.2829  -5.0052  -0.3390
 K9Y  H19  H  HCH3  0   0.231    7.1000  -3.4574  -1.1658
 K9Y  H20  H  HCH3  0   0.215    3.9833  -5.0149   1.4036
 K9Y  H21  H  HCH3  0   0.219    5.4765  -5.9102   1.1471
 K9Y  H22  H  HCH3  0   0.224    5.4921  -4.4227   2.0961
 K9Y  H23  H  HCH3  0   0.227    4.9125  -4.2926  -2.1836
 K9Y  H24  H  HCH3  0   0.216    5.1255  -5.8381  -1.3588
 K9Y  H25  H  HCH3  0   0.220    3.6322  -4.9270  -1.1526
 K9Y  H26  H  HNH2  0   0.390  -10.1640   1.3845   0.5147
 K9Y  H27  H  HNH2  0   0.380  -10.6890   0.8526  -1.0367
 K9Y  N32  N  NH1   0  -0.804    0.1115   0.5583   0.7283

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
 K9Y  C24  C23  aromatic  1.388  0.020  1.388
 K9Y  C24  C25  aromatic  1.390  0.020  1.390
 K9Y  C23  C22  aromatic  1.389  0.020  1.389
 K9Y  C33  C21  single    1.527  0.020  1.527
 K9Y  C28  C25  single    1.500  0.020  1.500
 K9Y  C25  C26  aromatic  1.394  0.020  1.394
 K9Y  C34  C21  single    1.533  0.020  1.533
 K9Y  C22  N16  single    1.408  0.020  1.408
 K9Y  C22  C27  aromatic  1.390  0.020  1.390
 K9Y  N20  N16  aromatic  1.342  0.020  1.342
 K9Y  N20  C19  aromatic  1.312  0.020  1.312
 K9Y  C21  C19  single    1.505  0.020  1.505
 K9Y  C21  C35  single    1.534  0.020  1.534
 K9Y  N16  C17  aromatic  1.360  0.020  1.360
 K9Y  C19  C18  aromatic  1.415  0.020  1.415
 K9Y  C26  C27  aromatic  1.383  0.020  1.383
 K9Y  C18  C17  aromatic  1.369  0.020  1.369
 K9Y  C17  N29  single    1.387  0.020  1.387
 K9Y  N29  C30  single    1.371  0.020  1.371
 K9Y  C30  N32  single    1.380  0.020  1.380
 K9Y  C30  O31  double    1.207  0.020  1.207
 K9Y  N32  C11  single    1.390  0.020  1.390
 K9Y  C11  C10  aromatic  1.398  0.020  1.398
 K9Y  C11  C12  aromatic  1.397  0.020  1.397
 K9Y  C10  C15  aromatic  1.384  0.020  1.384
 K9Y  C12  C13  aromatic  1.381  0.020  1.381
 K9Y  C15  C14  aromatic  1.386  0.020  1.386
 K9Y  C13  C14  aromatic  1.387  0.020  1.387
 K9Y  C14  N8   single    1.414  0.020  1.414
 K9Y  C9   N8   aromatic  1.371  0.020  1.371
 K9Y  C9   N7   aromatic  1.299  0.020  1.299
 K9Y  N8   C3   aromatic  1.369  0.020  1.369
 K9Y  N7   C4   aromatic  1.370  0.020  1.370
 K9Y  C3   C4   aromatic  1.387  0.020  1.387
 K9Y  C3   N2   aromatic  1.329  0.020  1.329
 K9Y  C4   C5   aromatic  1.404  0.020  1.404
 K9Y  N2   C1   aromatic  1.319  0.020  1.319
 K9Y  C1   N6   aromatic  1.333  0.020  1.333
 K9Y  C5   N6   aromatic  1.335  0.020  1.335
 K9Y  C5   N36  single    1.338  0.020  1.338
 K9Y  C1   H1   single    0.930  0.020  1.080
 K9Y  C9   H2   single    0.930  0.020  1.080
 K9Y  C10  H3   single    0.930  0.020  1.080
 K9Y  C12  H4   single    0.930  0.020  1.080
 K9Y  C13  H5   single    0.930  0.020  1.080
 K9Y  C15  H6   single    0.930  0.020  1.080
 K9Y  C18  H7   single    0.930  0.020  1.080
 K9Y  C23  H8   single    0.930  0.020  1.080
 K9Y  C24  H9   single    0.930  0.020  1.080
 K9Y  C26  H10  single    0.930  0.020  1.080
 K9Y  C27  H11  single    0.930  0.020  1.080
 K9Y  C28  H12  single    0.970  0.020  1.090
 K9Y  C28  H13  single    0.970  0.020  1.090
 K9Y  C28  H14  single    0.970  0.020  1.090
 K9Y  N29  H15  single    0.860  0.020  1.020
 K9Y  N32  H16  single    0.860  0.020  1.020
 K9Y  C33  H17  single    0.970  0.020  1.090
 K9Y  C33  H18  single    0.970  0.020  1.090
 K9Y  C33  H19  single    0.970  0.020  1.090
 K9Y  C34  H20  single    0.970  0.020  1.090
 K9Y  C34  H21  single    0.970  0.020  1.090
 K9Y  C34  H22  single    0.970  0.020  1.090
 K9Y  C35  H23  single    0.970  0.020  1.090
 K9Y  C35  H24  single    0.970  0.020  1.090
 K9Y  C35  H25  single    0.970  0.020  1.090
 K9Y  N36  H26  single    0.860  0.020  1.020
 K9Y  N36  H27  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
 K9Y  H1   C1   N6   115.39  3.000
 K9Y  H1   C1   N2   116.25  3.000
 K9Y  N6   C1   N2   128.35  3.000
 K9Y  C3   N2   C1   111.96  3.000
 K9Y  N8   C3   C4   104.98  3.000
 K9Y  C4   C3   N2   126.30  3.000
 K9Y  N8   C3   N2   128.72  3.000
 K9Y  N7   C4   C5   132.60  3.000
 K9Y  C5   C4   C3   116.24  3.000
 K9Y  N7   C4   C3   111.16  3.000
 K9Y  N36  C5   N6   119.29  3.000
 K9Y  N36  C5   C4   122.48  3.000
 K9Y  N6   C5   C4   118.23  3.000
 K9Y  C5   N6   C1   118.92  3.000
 K9Y  C9   N7   C4   104.14  3.000
 K9Y  C14  N8   C9   126.32  3.000
 K9Y  C9   N8   C3   106.00  3.000
 K9Y  C14  N8   C3   127.68  3.000
 K9Y  H2   C9   N8   121.10  3.000
 K9Y  H2   C9   N7   125.18  3.000
 K9Y  N8   C9   N7   113.71  3.000
 K9Y  H3   C10  C15  119.15  3.000
 K9Y  H3   C10  C11  120.79  3.000
 K9Y  C15  C10  C11  120.06  3.000
 K9Y  N32  C11  C12  117.07  3.000
 K9Y  C12  C11  C10  118.47  3.000
 K9Y  N32  C11  C10  124.46  3.000
 K9Y  H4   C12  C13  118.65  3.000
 K9Y  H4   C12  C11  120.16  3.000
 K9Y  C13  C12  C11  121.19  3.000
 K9Y  H5   C13  C14  120.65  3.000
 K9Y  H5   C13  C12  119.41  3.000
 K9Y  C14  C13  C12  119.94  3.000
 K9Y  C15  C14  C13  119.41  3.000
 K9Y  C13  C14  N8   120.02  3.000
 K9Y  C15  C14  N8   120.57  3.000
 K9Y  H6   C15  C14  120.23  3.000
 K9Y  H6   C15  C10  118.85  3.000
 K9Y  C14  C15  C10  120.93  3.000
 K9Y  C22  N16  N20  120.11  3.000
 K9Y  N20  N16  C17  111.49  3.000
 K9Y  C22  N16  C17  128.33  3.000
 K9Y  N29  C17  C18  132.73  3.000
 K9Y  N29  C17  N16  120.20  3.000
 K9Y  C18  C17  N16  106.98  3.000
 K9Y  H7   C18  C19  128.30  3.000
 K9Y  H7   C18  C17  127.34  3.000
 K9Y  C19  C18  C17  104.36  3.000
 K9Y  C21  C19  N20  122.02  3.000
 K9Y  C21  C19  C18  126.69  3.000
 K9Y  N20  C19  C18  111.28  3.000
 K9Y  C19  N20  N16  105.86  3.000
 K9Y  C35  C21  C34  109.43  3.000
 K9Y  C35  C21  C33  109.43  3.000
 K9Y  C34  C21  C33  109.32  3.000
 K9Y  C35  C21  C19  108.45  3.000
 K9Y  C34  C21  C19  109.29  3.000
 K9Y  C33  C21  C19  110.91  3.000
 K9Y  C27  C22  C23  119.71  3.000
 K9Y  C27  C22  N16  119.60  3.000
 K9Y  C23  C22  N16  120.68  3.000
 K9Y  H8   C23  C24  119.86  3.000
 K9Y  H8   C23  C22  120.34  3.000
 K9Y  C24  C23  C22  119.76  3.000
 K9Y  H9   C24  C25  119.62  3.000
 K9Y  H9   C24  C23  118.97  3.000
 K9Y  C25  C24  C23  121.38  3.000
 K9Y  C28  C25  C26  120.75  3.000
 K9Y  C26  C25  C24  117.88  3.000
 K9Y  C28  C25  C24  121.37  3.000
 K9Y  H10  C26  C27  118.97  3.000
 K9Y  H10  C26  C25  119.53  3.000
 K9Y  C27  C26  C25  121.51  3.000
 K9Y  H11  C27  C26  120.66  3.000
 K9Y  H11  C27  C22  119.61  3.000
 K9Y  C26  C27  C22  119.74  3.000
 K9Y  H14  C28  H13  107.65  3.000
 K9Y  H14  C28  H12  107.40  3.000
 K9Y  H13  C28  H12  107.09  3.000
 K9Y  H14  C28  C25  111.66  3.000
 K9Y  H13  C28  C25  111.54  3.000
 K9Y  H12  C28  C25  111.26  3.000
 K9Y  H15  N29  C30  120.34  3.000
 K9Y  H15  N29  C17  116.13  3.000
 K9Y  C30  N29  C17  123.52  3.000
 K9Y  N32  C30  O31  124.17  3.000
 K9Y  O31  C30  N29  123.43  3.000
 K9Y  N32  C30  N29  112.41  3.000
 K9Y  H19  C33  H18  107.96  3.000
 K9Y  H19  C33  H17  107.56  3.000
 K9Y  H18  C33  H17  107.91  3.000
 K9Y  H19  C33  C21  111.77  3.000
 K9Y  H18  C33  C21  109.79  3.000
 K9Y  H17  C33  C21  111.68  3.000
 K9Y  H22  C34  H21  107.90  3.000
 K9Y  H22  C34  H20  107.76  3.000
 K9Y  H21  C34  H20  107.46  3.000
 K9Y  H22  C34  C21  111.28  3.000
 K9Y  H21  C34  C21  110.32  3.000
 K9Y  H20  C34  C21  111.94  3.000
 K9Y  H25  C35  H24  107.60  3.000
 K9Y  H25  C35  H23  107.71  3.000
 K9Y  H24  C35  H23  107.91  3.000
 K9Y  H25  C35  C21  111.80  3.000
 K9Y  H24  C35  C21  110.64  3.000
 K9Y  H23  C35  C21  111.02  3.000
 K9Y  H27  N36  H26  118.23  3.000
 K9Y  H27  N36  C5   120.11  3.000
 K9Y  H26  N36  C5   120.97  3.000
 K9Y  H16  N32  C30  117.86  3.000
 K9Y  H16  N32  C11  114.45  3.000
 K9Y  C30  N32  C11  127.69  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
 K9Y  CONST_01  N8   C3   N2   C1    180.00   0.0  0
 K9Y  CONST_02  C4   C3   N2   C1      0.00   0.0  0
 K9Y  CONST_03  C4   C5   N6   C1      0.00   0.0  0
 K9Y  CONST_04  C14  N8   C3   N2      0.00   0.0  0
 K9Y  CONST_05  C9   N8   C3   N2    180.00   0.0  0
 K9Y  CONST_06  N7   C4   C3   N2    180.00   0.0  0
 K9Y  CONST_07  C5   C4   C3   N2      0.00   0.0  0
 K9Y  CONST_08  C5   N6   C1   N2      0.00   0.0  0
 K9Y  CONST_11  N7   C9   N8   C3      0.00   0.0  0
 K9Y  CONST_12  C9   N7   C4   C3      0.00   0.0  0
 K9Y  CONST_13  N6   C5   C4   C3      0.00   0.0  0
 K9Y  CONST_14  N6   C1   N2   C3      0.00   0.0  0
 K9Y  CONST_15  N8   C9   N7   C4      0.00   0.0  0
 K9Y  CONST_16  C14  N8   C3   C4    180.00   0.0  0
 K9Y  CONST_17  C9   N8   C3   C4      0.00   0.0  0
 K9Y  CONST_18  C9   N7   C4   C5    180.00   0.0  0
 K9Y  CONST_19  N8   C3   C4   C5    180.00   0.0  0
 K9Y  CONST_20  N7   C4   C5   N6    180.00   0.0  0
 K9Y  CONST_21  C14  N8   C9   N7    180.00   0.0  0
 K9Y  CONST_22  N8   C3   C4   N7      0.00   0.0  0
 K9Y  CONST_23  C10  C15  C14  N8    180.00   0.0  0
 K9Y  CONST_24  C12  C13  C14  N8    180.00   0.0  0
 K9Y  CONST_27  C13  C12  C11  C10     0.00   0.0  0
 K9Y  CONST_28  C13  C14  C15  C10     0.00   0.0  0
 K9Y  CONST_29  C14  C15  C10  C11     0.00   0.0  0
 K9Y  CONST_30  C14  C13  C12  C11     0.00   0.0  0
 K9Y  CONST_31  C15  C10  C11  C12     0.00   0.0  0
 K9Y  CONST_32  C15  C14  C13  C12     0.00   0.0  0
 K9Y  CONST_33  C24  C23  C22  N16   180.00   0.0  0
 K9Y  CONST_34  C26  C27  C22  N16   180.00   0.0  0
 K9Y  CONST_35  C18  C19  N20  N16     0.00   0.0  0
 K9Y  CONST_36  C19  C18  C17  N16     0.00   0.0  0
 K9Y  CONST_39  C19  N20  N16  C17     0.00   0.0  0
 K9Y  CONST_40  N20  C19  C18  C17     0.00   0.0  0
 K9Y  CONST_41  C22  N16  C17  C18   180.00   0.0  0
 K9Y  CONST_42  N20  N16  C17  C18     0.00   0.0  0
 K9Y  CONST_43  C22  N16  N20  C19   180.00   0.0  0
 K9Y  CONST_46  C25  C24  C23  C22     0.00   0.0  0
 K9Y  CONST_47  C25  C26  C27  C22     0.00   0.0  0
 K9Y  CONST_48  C26  C25  C24  C23     0.00   0.0  0
 K9Y  CONST_49  C26  C27  C22  C23     0.00   0.0  0
 K9Y  CONST_50  C27  C22  C23  C24     0.00   0.0  0
 K9Y  CONST_51  C27  C26  C25  C24     0.00   0.0  0
 K9Y  CONST_52  N36  C5   N6   C1    180.00   0.0  0
 K9Y  CONST_53  N36  C5   C4   C3    180.00   0.0  0
 K9Y  CONST_54  N36  C5   C4   N7      0.00   0.0  0
 K9Y  CONST_55  N32  C11  C12  C13   180.00   0.0  0
 K9Y  CONST_56  N32  C11  C10  C15   180.00   0.0  0
 K9Y  CONST_57  C21  C19  N20  N16   180.00   0.0  0
 K9Y  CONST_58  C21  C19  C18  C17   180.00   0.0  0
 K9Y  CONST_59  N29  C17  C18  C19   180.00   0.0  0
 K9Y  CONST_60  N29  C17  N16  N20   180.00   0.0  0
 K9Y  CONST_61  N29  C17  N16  C22     0.00   0.0  0
 K9Y  CONST_62  C28  C25  C24  C23   180.00   0.0  0
 K9Y  CONST_63  C28  C25  C26  C27   180.00   0.0  0
 K9Y  CONST_64  H2   C9   N8   C3    180.00   0.0  0
 K9Y  CONST_65  H1   C1   N2   C3    180.00   0.0  0
 K9Y  CONST_66  H6   C15  C14  N8      0.00   0.0  0
 K9Y  CONST_67  H5   C13  C14  N8      0.00   0.0  0
 K9Y  CONST_68  H4   C12  C11  C10   180.00   0.0  0
 K9Y  CONST_69  H3   C10  C11  C12   180.00   0.0  0
 K9Y  CONST_70  H8   C23  C22  N16     0.00   0.0  0
 K9Y  CONST_71  H11  C27  C22  N16     0.00   0.0  0
 K9Y  CONST_72  H7   C18  C17  N16   180.00   0.0  0
 K9Y  CONST_73  H9   C24  C23  C22   180.00   0.0  0
 K9Y  CONST_74  H10  C26  C27  C22   180.00   0.0  0
 K9Y  CONST_75  C30  N32  C11  C10     0.00   0.0  0
 K9Y  CONST_76  C30  N32  C11  C12   180.00   0.0  0
 K9Y  CONST_79  H26  N36  C5   C4      0.00   0.0  0
 K9Y  CONST_80  H27  N36  C5   C4    180.00   0.0  0
 K9Y  CONST_81  H16  N32  C11  C10   180.00   0.0  0
 K9Y  CONST_83  O31  C30  N32  C11     0.00   0.0  0
 K9Y  CONST_84  O31  C30  N29  C17     0.00   0.0  0
 K9Y  CONST_85  N29  C30  N32  C11   180.00   0.0  0
 K9Y  CONST_86  N32  C30  N29  C17   180.00   0.0  0
 K9Y  Var_01    C33  C21  C19  C18  -176.31  30.0  3
 K9Y  Var_02    H12  C28  C25  C24   107.39  30.0  2
 K9Y  Var_03    H17  C33  C21  C19    60.39  30.0  3
 K9Y  Var_04    H20  C34  C21  C19    58.92  30.0  3
 K9Y  Var_05    H23  C35  C21  C19    61.50  30.0  3

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
 K9Y  plan-1  N16  0.020
 K9Y  plan-1  C17  0.020
 K9Y  plan-1  C18  0.020
 K9Y  plan-1  C19  0.020
 K9Y  plan-1  N20  0.020
 K9Y  plan-1  C21  0.020
 K9Y  plan-1  C22  0.020
 K9Y  plan-1  N29  0.020
 K9Y  plan-1  H7   0.020
 K9Y  plan-2  C5   0.020
 K9Y  plan-2  N36  0.020
 K9Y  plan-2  H26  0.020
 K9Y  plan-2  H27  0.020
 K9Y  plan-3  N8   0.020
 K9Y  plan-3  C10  0.020
 K9Y  plan-3  C11  0.020
 K9Y  plan-3  C12  0.020
 K9Y  plan-3  C13  0.020
 K9Y  plan-3  C14  0.020
 K9Y  plan-3  C15  0.020
 K9Y  plan-3  H3   0.020
 K9Y  plan-3  H4   0.020
 K9Y  plan-3  H5   0.020
 K9Y  plan-3  H6   0.020
 K9Y  plan-3  N32  0.020
 K9Y  plan-4  N16  0.020
 K9Y  plan-4  C22  0.020
 K9Y  plan-4  C23  0.020
 K9Y  plan-4  C24  0.020
 K9Y  plan-4  C25  0.020
 K9Y  plan-4  C26  0.020
 K9Y  plan-4  C27  0.020
 K9Y  plan-4  C28  0.020
 K9Y  plan-4  H8   0.020
 K9Y  plan-4  H9   0.020
 K9Y  plan-4  H10  0.020
 K9Y  plan-4  H11  0.020
 K9Y  plan-5  C1   0.020
 K9Y  plan-5  N2   0.020
 K9Y  plan-5  C3   0.020
 K9Y  plan-5  C4   0.020
 K9Y  plan-5  C5   0.020
 K9Y  plan-5  N6   0.020
 K9Y  plan-5  N7   0.020
 K9Y  plan-5  N8   0.020
 K9Y  plan-5  C9   0.020
 K9Y  plan-5  C14  0.020
 K9Y  plan-5  N36  0.020
 K9Y  plan-5  H1   0.020
 K9Y  plan-5  H2   0.020
 K9Y  plan-6  C11  0.020
 K9Y  plan-6  C17  0.020
 K9Y  plan-6  N29  0.020
 K9Y  plan-6  C30  0.020
 K9Y  plan-6  O31  0.020
 K9Y  plan-6  H15  0.020
 K9Y  plan-6  H16  0.020
 K9Y  plan-6  N32  0.020

