# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:50:56 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1
#
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
 N76  N76  3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide  ligand  50  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N76
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
 N76  C2    C  CR6   0   0.603   1.9893   0.0298  -0.4302
 N76  C8    C  CR15  0   0.100   3.3238   0.3851  -4.5376
 N76  C10   C  CH2   0  -0.153  -1.6587  -0.4155  -2.0740
 N76  C11   C  CH1   0  -0.282  -2.8744  -0.4564  -2.9786
 N76  C12   C  CH2   0  -0.416  -3.0726   0.8496  -3.7492
 N76  C13   C  CH2   0  -0.434  -4.3366   0.8093  -4.6030
 N76  C14   C  CH2   0  -0.429  -5.5667   0.4963  -3.7584
 N76  C15   C  CH2   0  -0.431  -5.3791  -0.8040  -2.9840
 N76  C16   C  CH2   0  -0.425  -4.1124  -0.7668  -2.1342
 N76  C19   C  CR16  0  -0.266  -0.6365  -0.4789   4.0957
 N76  C20   C  CR6   0  -0.191   0.6902  -0.1296   4.2921
 N76  N2    N  NH1   0  -0.776   2.0889   0.0004   0.9336
 N76  C21   C  CR16  0  -0.332   1.5732   0.0315   3.2396
 N76  C22   C  CR6   0   0.392   1.1381  -0.1659   1.9257
 N76  N26   N  NC2   0  -0.888   2.1145  -1.2704   6.2058
 N76  N1    N  N     0  -0.535   0.7856  -0.1211  -0.9915
 N76  C6    C  CR6   0   0.547   0.6765  -0.0824  -2.3042
 N76  O6    O  O2    0  -0.453  -0.4942  -0.2264  -2.8865
 N76  C5    C  CR56  0  -0.053   1.8141   0.1131  -3.0918
 N76  N7    N  N     0  -0.437   2.0412   0.2009  -4.4429
 N76  N9    N  NR15  0  -0.652   3.9564   0.4246  -3.3276
 N76  C4    C  CR56  0   0.487   3.0033   0.2510  -2.3775
 N76  N3    N  N     0  -0.499   3.1431   0.2172  -1.0597
 N76  C17   C  CR16  0  -0.302  -0.1981  -0.5273   1.7148
 N76  C18   C  CR16  0  -0.237  -1.0591  -0.6765   2.7899
 N76  O24   O  OS    0  -0.666   2.2966   1.1877   5.9307
 N76  O25   O  OS    0  -0.650   0.1349   0.2934   6.8112
 N76  H8    H  HCR5  0   0.290   3.8734   0.5002  -5.4593
 N76  H101  H  HCH2  0   0.241  -1.5635  -1.3491  -1.5112
 N76  H102  H  HCH2  0   0.228  -1.7469   0.4043  -1.3546
 N76  H11   H  HCH1  0   0.228  -2.7432  -1.2738  -3.7000
 N76  H121  H  HCH2  0   0.207  -3.1487   1.6751  -3.0305
 N76  H122  H  HCH2  0   0.234  -2.2055   1.0601  -4.3789
 N76  H131  H  HCH2  0   0.210  -4.2242   0.0428  -5.3778
 N76  H132  H  HCH2  0   0.228  -4.4635   1.7612  -5.1241
 N76  H141  H  HCH2  0   0.227  -6.4578   0.4378  -4.3883
 N76  H142  H  HCH2  0   0.208  -5.7359   1.3159  -3.0509
 N76  H151  H  HCH2  0   0.211  -5.3158  -1.6404  -3.6882
 N76  H152  H  HCH2  0   0.228  -6.2465  -0.9962  -2.3479
 N76  H161  H  HCH2  0   0.231  -3.9833  -1.7195  -1.6127
 N76  H162  H  HCH2  0   0.213  -4.2199   0.0020  -1.3594
 N76  H19   H  HCR6  0   0.280  -1.3222  -0.5941   4.9223
 N76  HN21  H  HNH1  0   0.413   3.0283   0.1706   1.2607
 N76  H21   H  HCR6  0   0.295   2.6036   0.3100   3.4252
 N76  H261  H  HNC2  0   0.420   2.7722  -1.1749   6.9740
 N76  H262  H  HNC2  0   0.416   1.5018  -2.0640   6.3634
 N76  HN9   H  HNR5  0   0.426   4.9454   0.5511  -3.1757
 N76  H17   H  HCR6  0   0.312  -0.5617  -0.6901   0.7145
 N76  H18   H  HCR6  0   0.271  -2.0873  -0.9535   2.5994
 N76  S23   S  S     0   1.362   1.2904   0.1353   5.9387

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
 N76  C2   N2    single    1.368  0.020  1.368
 N76  C2   N1    aromatic  1.337  0.020  1.337
 N76  C2   N3    aromatic  1.328  0.020  1.328
 N76  C8   N7    aromatic  1.299  0.020  1.299
 N76  C8   N9    aromatic  1.366  0.020  1.366
 N76  C8   H8    single    0.930  0.020  1.080
 N76  C10  C11   single    1.516  0.020  1.516
 N76  C10  O6    single    1.432  0.020  1.432
 N76  C10  H101  single    0.970  0.020  1.090
 N76  C10  H102  single    0.970  0.020  1.090
 N76  C11  C12   single    1.529  0.020  1.529
 N76  C11  C16   single    1.530  0.020  1.530
 N76  C11  H11   single    0.970  0.020  1.090
 N76  C12  C13   single    1.526  0.020  1.526
 N76  C12  H121  single    0.970  0.020  1.090
 N76  C12  H122  single    0.970  0.020  1.090
 N76  C13  C14   single    1.525  0.020  1.525
 N76  C13  H131  single    0.970  0.020  1.090
 N76  C13  H132  single    0.970  0.020  1.090
 N76  C14  C15   single    1.525  0.020  1.525
 N76  C14  H141  single    0.970  0.020  1.090
 N76  C14  H142  single    0.970  0.020  1.090
 N76  C15  C16   single    1.526  0.020  1.526
 N76  C15  H151  single    0.970  0.020  1.090
 N76  C15  H152  single    0.970  0.020  1.090
 N76  C16  H161  single    0.970  0.020  1.090
 N76  C16  H162  single    0.970  0.020  1.090
 N76  C19  C20   aromatic  1.386  0.020  1.386
 N76  C19  C18   aromatic  1.387  0.020  1.387
 N76  C19  H19   single    0.930  0.020  1.080
 N76  C20  C21   aromatic  1.383  0.020  1.383
 N76  C20  S23   single    1.772  0.020  1.772
 N76  N2   C22   single    1.384  0.020  1.384
 N76  N2   HN21  single    0.860  0.020  1.020
 N76  C21  C22   aromatic  1.398  0.020  1.398
 N76  C21  H21   single    0.930  0.020  1.080
 N76  C22  C17   aromatic  1.400  0.020  1.400
 N76  N26  S23   single    1.651  0.020  1.651
 N76  N26  H261  single    0.890  0.020  1.040
 N76  N26  H262  single    0.890  0.020  1.040
 N76  N1   C6    aromatic  1.318  0.020  1.318
 N76  C6   O6    single    1.315  0.020  1.315
 N76  C6   C5    aromatic  1.397  0.020  1.397
 N76  C5   N7    aromatic  1.373  0.020  1.373
 N76  C5   C4    aromatic  1.394  0.020  1.394
 N76  N9   C4    aromatic  1.357  0.020  1.357
 N76  N9   HN9   single    0.860  0.020  1.020
 N76  C4   N3    aromatic  1.326  0.020  1.326
 N76  C17  C18   aromatic  1.385  0.020  1.385
 N76  C17  H17   single    0.930  0.020  1.080
 N76  C18  H18   single    0.930  0.020  1.080
 N76  S23  O24   double    1.456  0.020  1.456
 N76  S23  O25   double    1.456  0.020  1.456

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
 N76  N3    C2   N1    126.83  3.000
 N76  N3    C2   N2    114.36  3.000
 N76  N1    C2   N2    118.81  3.000
 N76  H8    C8   N9    121.17  3.000
 N76  H8    C8   N7    125.46  3.000
 N76  N9    C8   N7    113.37  3.000
 N76  H102  C10  H101  107.94  3.000
 N76  H102  C10  O6    109.85  3.000
 N76  H101  C10  O6    109.48  3.000
 N76  H102  C10  C11   110.36  3.000
 N76  H101  C10  C11   110.71  3.000
 N76  O6    C10  C11   108.49  3.000
 N76  H11   C11  C16   107.95  3.000
 N76  H11   C11  C12   108.67  3.000
 N76  C16   C11  C12   110.26  3.000
 N76  H11   C11  C10   108.45  3.000
 N76  C16   C11  C10   108.97  3.000
 N76  C12   C11  C10   112.43  3.000
 N76  H122  C12  H121  106.72  3.000
 N76  H122  C12  C13   109.88  3.000
 N76  H121  C12  C13   109.21  3.000
 N76  H122  C12  C11   110.62  3.000
 N76  H121  C12  C11   108.75  3.000
 N76  C13   C12  C11   111.52  3.000
 N76  H132  C13  H131  106.51  3.000
 N76  H132  C13  C14   110.45  3.000
 N76  H131  C13  C14   109.32  3.000
 N76  H132  C13  C12   109.87  3.000
 N76  H131  C13  C12   109.22  3.000
 N76  C14   C13  C12   111.33  3.000
 N76  H142  C14  H141  106.63  3.000
 N76  H142  C14  C15   109.20  3.000
 N76  H141  C14  C15   110.33  3.000
 N76  H142  C14  C13   109.19  3.000
 N76  H141  C14  C13   110.46  3.000
 N76  C15   C14  C13   110.92  3.000
 N76  H152  C15  H151  106.61  3.000
 N76  H152  C15  C16   109.82  3.000
 N76  H151  C15  C16   109.19  3.000
 N76  H152  C15  C14   110.36  3.000
 N76  H151  C15  C14   109.37  3.000
 N76  C16   C15  C14   111.36  3.000
 N76  H162  C16  H161  106.57  3.000
 N76  H162  C16  C15   109.22  3.000
 N76  H161  C16  C15   110.02  3.000
 N76  H162  C16  C11   109.08  3.000
 N76  H161  C16  C11   110.13  3.000
 N76  C15   C16  C11   111.67  3.000
 N76  H19   C19  C18   120.80  3.000
 N76  H19   C19  C20   121.74  3.000
 N76  C18   C19  C20   117.46  3.000
 N76  S23   C20  C21   118.25  3.000
 N76  S23   C20  C19   119.57  3.000
 N76  C21   C20  C19   122.18  3.000
 N76  HN21  N2   C22   115.29  3.000
 N76  HN21  N2   C2    112.79  3.000
 N76  C22   N2   C2    131.86  3.000
 N76  H21   C21  C22   119.56  3.000
 N76  H21   C21  C20   120.44  3.000
 N76  C22   C21  C20   120.00  3.000
 N76  C17   C22  C21   118.36  3.000
 N76  C17   C22  N2    125.34  3.000
 N76  C21   C22  N2    116.29  3.000
 N76  H262  N26  H261  110.30  3.000
 N76  H262  N26  S23   112.93  3.000
 N76  H261  N26  S23   111.43  3.000
 N76  C6    N1   C2    119.31  3.000
 N76  C5    C6   O6    119.36  3.000
 N76  C5    C6   N1    119.88  3.000
 N76  O6    C6   N1    120.76  3.000
 N76  C6    O6   C10   119.14  3.000
 N76  C4    C5   N7    110.91  3.000
 N76  C4    C5   C6    114.80  3.000
 N76  N7    C5   C6    134.29  3.000
 N76  C5    N7   C8    104.13  3.000
 N76  HN9   N9   C4    126.82  3.000
 N76  HN9   N9   C8    126.24  3.000
 N76  C4    N9   C8    106.93  3.000
 N76  N3    C4   N9    128.70  3.000
 N76  N3    C4   C5    126.64  3.000
 N76  N9    C4   C5    104.65  3.000
 N76  C4    N3   C2    112.54  3.000
 N76  H17   C17  C18   119.65  3.000
 N76  H17   C17  C22   120.09  3.000
 N76  C18   C17  C22   120.26  3.000
 N76  H18   C18  C17   118.79  3.000
 N76  H18   C18  C19   119.47  3.000
 N76  C17   C18  C19   121.74  3.000
 N76  O25   S23  O24   118.24  3.000
 N76  O25   S23  N26   113.04  3.000
 N76  O24   S23  N26   105.74  3.000
 N76  O25   S23  C20   107.70  3.000
 N76  O24   S23  C20   109.69  3.000
 N76  N26   S23  C20   101.07  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
 N76  CONST_01  C5    C6   N1   C2      0.00   0.0  0
 N76  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 N76  CONST_03  N9    C4   N3   C2    180.00   0.0  0
 N76  CONST_04  C6    C5   N7   C8    180.00   0.0  0
 N76  CONST_05  C4    C5   N7   C8      0.00   0.0  0
 N76  CONST_06  C5    C4   N9   C8      0.00   0.0  0
 N76  CONST_07  N3    C4   N9   C8    180.00   0.0  0
 N76  CONST_08  C22   C21  C20  C19     0.00   0.0  0
 N76  CONST_09  C22   C17  C18  C19     0.00   0.0  0
 N76  CONST_10  C17   C18  C19  C20     0.00   0.0  0
 N76  CONST_11  C17   C22  C21  C20     0.00   0.0  0
 N76  CONST_12  C18   C19  C20  C21     0.00   0.0  0
 N76  CONST_13  C18   C17  C22  C21     0.00   0.0  0
 N76  CONST_14  C4    N3   C2   N1      0.00   0.0  0
 N76  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 N76  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 N76  CONST_17  N3    C2   N1   C6      0.00   0.0  0
 N76  CONST_18  N9    C4   C5   C6    180.00   0.0  0
 N76  CONST_19  N3    C4   C5   C6      0.00   0.0  0
 N76  CONST_20  N9    C8   N7   C5      0.00   0.0  0
 N76  CONST_21  C4    N9   C8   N7      0.00   0.0  0
 N76  CONST_22  N9    C4   C5   N7      0.00   0.0  0
 N76  CONST_23  N3    C4   C5   N7    180.00   0.0  0
 N76  CONST_24  O6    C6   N1   C2    180.00   0.0  0
 N76  CONST_25  N2    C22  C21  C20   180.00   0.0  0
 N76  CONST_26  C6    N1   C2   N2    180.00   0.0  0
 N76  CONST_27  C4    N3   C2   N2    180.00   0.0  0
 N76  CONST_28  C18   C17  C22  N2    180.00   0.0  0
 N76  CONST_29  S23   C20  C21  C22   180.00   0.0  0
 N76  CONST_30  N7    C5   C6   O6      0.00   0.0  0
 N76  CONST_31  C4    C5   C6   O6    180.00   0.0  0
 N76  CONST_32  S23   C20  C19  C18   180.00   0.0  0
 N76  CONST_33  H21   C21  C20  C19   180.00   0.0  0
 N76  CONST_34  H17   C17  C18  C19   180.00   0.0  0
 N76  CONST_35  H18   C18  C19  C20   180.00   0.0  0
 N76  CONST_36  H19   C19  C20  C21   180.00   0.0  0
 N76  CONST_37  H8    C8   N7   C5    180.00   0.0  0
 N76  CONST_38  HN9   N9   C4   C5    180.00   0.0  0
 N76  Var_01    C14   C13  C12  C11    56.10  30.0  1
 N76  Var_02    C14   C15  C16  C11   -55.67  30.0  1
 N76  Var_03    C15   C14  C13  C12   -55.45  30.0  1
 N76  Var_04    C16   C15  C14  C13    55.21  30.0  1
 N76  Var_05    C21   C22  N2   C2   -171.93  30.0  2
 N76  Var_06    N1    C2   N2   C22     0.08  30.0  2
 N76  Var_07    N1    C6   O6   C10     0.53  30.0  1
 N76  Var_08    N26   S23  C20  C19   102.96  30.0  2
 N76  Var_09    H261  N26  S23  C20   161.38  30.0  3
 N76  Var_10    H101  C10  O6   C6    -62.98  30.0  1

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
 N76  chir_01  C11  C10  C12  C16  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
 N76  plan-1  C19  0.020
 N76  plan-1  C20  0.020
 N76  plan-1  N2   0.020
 N76  plan-1  C21  0.020
 N76  plan-1  C22  0.020
 N76  plan-1  C17  0.020
 N76  plan-1  C18  0.020
 N76  plan-1  H19  0.020
 N76  plan-1  H21  0.020
 N76  plan-1  H17  0.020
 N76  plan-1  H18  0.020
 N76  plan-1  S23  0.020
 N76  plan-2  C2   0.020
 N76  plan-2  C8   0.020
 N76  plan-2  N2   0.020
 N76  plan-2  N1   0.020
 N76  plan-2  C6   0.020
 N76  plan-2  O6   0.020
 N76  plan-2  C5   0.020
 N76  plan-2  N7   0.020
 N76  plan-2  N9   0.020
 N76  plan-2  C4   0.020
 N76  plan-2  N3   0.020
 N76  plan-2  H8   0.020
 N76  plan-2  HN9  0.020

