# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:10:57 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F
#
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
 5XJ  5XJ  6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine  ligand  47  31  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5XJ
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
 5XJ  C28  C  CH3   0  -0.539   3.7858   2.4917   0.1794
 5XJ  N26  N  N     0  -0.554   4.4187   1.3592  -0.4838
 5XJ  C29  C  CH3   0  -0.547   3.7835   0.9697  -1.7399
 5XJ  S24  S  S     0   1.498   5.0994   0.2028   0.4619
 5XJ  O25  O  OS    0  -0.645   5.7098  -0.7611  -0.4286
 5XJ  O27  O  OS    0  -0.657   5.8836   0.8703   1.4798
 5XJ  N7   N  NC1   0  -0.817   3.9343  -0.6301   1.3313
 5XJ  C3   C  CR6   0   0.090   2.9250  -1.3285   0.6342
 5XJ  C2   C  CR6   0   0.547   1.6238  -0.8475   0.5979
 5XJ  F31  F  F     0  -0.290   1.3315   0.2652   1.2716
 5XJ  C4   C  CR16  0  -0.254   3.2015  -2.5282  -0.0122
 5XJ  C5   C  CR16  0  -0.441   2.2115  -3.1993  -0.7097
 5XJ  C6   C  CR6   0   0.528   0.9437  -2.6577  -0.7595
 5XJ  F30  F  F     0  -0.299  -0.0174  -3.2846  -1.4459
 5XJ  C1   C  CR6   0   0.000   0.6093  -1.4751  -0.1117
 5XJ  N8   N  NH1   0  -0.765  -0.6774  -0.9476  -0.1711
 5XJ  C9   C  CR6   0   0.497  -0.9431   0.2710  -0.7288
 5XJ  N14  N  N     0  -0.449   0.0892   0.9522  -1.2091
 5XJ  C13  C  CR16  0  -0.045  -0.1121   2.1314  -1.7754
 5XJ  C12  C  CR16  0  -0.342  -1.3632   2.7022  -1.9244
 5XJ  C11  C  CR16  0  -0.222  -2.4437   2.0018  -1.4148
 5XJ  C10  C  CR6   0  -0.069  -2.2687   0.7796  -0.7764
 5XJ  C15  C  CR6   0   0.305  -3.4177   0.0679  -0.2075
 5XJ  N16  N  N     0  -0.497  -3.3890  -1.2636  -0.1413
 5XJ  C17  C  CR16  0   0.040  -4.4323  -1.9375   0.3409
 5XJ  N18  N  N     0  -0.410  -5.5640  -1.4370   0.7925
 5XJ  C19  C  CR56  0   0.304  -5.6129  -0.1095   0.7702
 5XJ  C20  C  CR56  0   0.221  -4.5620   0.6905   0.2866
 5XJ  N23  N  NR15  0  -0.662  -4.9941   1.9733   0.4793
 5XJ  C22  C  CR15  0   0.127  -6.2220   1.8916   1.0346
 5XJ  N21  N  N     0  -0.449  -6.6368   0.6667   1.2205
 5XJ  H1   H  HCH3  0   0.241   2.7554   2.2802   0.4715
 5XJ  H2   H  HCH3  0   0.269   4.3503   2.7987   1.0551
 5XJ  H3   H  HCH3  0   0.265   3.7772   3.3259  -0.5204
 5XJ  H4   H  HCH3  0   0.261   3.8207   1.8300  -2.4076
 5XJ  H5   H  HCH3  0   0.270   4.3237   0.1569  -2.2143
 5XJ  H6   H  HCH3  0   0.253   2.7378   0.6814  -1.6064
 5XJ  H7   H  HNC1  0   0.420   3.6341  -0.1201   2.1551
 5XJ  H8   H  HCR6  0   0.288   4.1985  -2.9403   0.0349
 5XJ  H9   H  HCR6  0   0.292   2.4257  -4.1311  -1.2147
 5XJ  H10  H  HNH1  0   0.422  -1.4752  -1.5699  -0.0836
 5XJ  H11  H  HCR6  0   0.264   0.7723   2.6384  -2.1452
 5XJ  H12  H  HCR6  0   0.273  -1.4912   3.6501  -2.4257
 5XJ  H13  H  HCR6  0   0.270  -3.4384   2.4050  -1.5531
 5XJ  H14  H  HCR6  0   0.266  -4.3288  -3.0159   0.3574
 5XJ  H15  H  HNR5  0   0.436  -4.4963   2.8332   0.3100
 5XJ  H16  H  HCR5  0   0.305  -6.7765   2.7821   1.2887

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
 5XJ  O27  S24  double    1.448  0.020  1.448
 5XJ  S24  N7   single    1.675  0.020  1.675
 5XJ  S24  O25  double    1.447  0.020  1.447
 5XJ  S24  N26  single    1.642  0.020  1.642
 5XJ  N7   C3   single    1.412  0.020  1.412
 5XJ  C29  N26  single    1.460  0.020  1.460
 5XJ  F31  C2   single    1.333  0.020  1.333
 5XJ  N26  C28  single    1.457  0.020  1.457
 5XJ  C13  C12  aromatic  1.383  0.020  1.383
 5XJ  C13  N14  aromatic  1.324  0.020  1.324
 5XJ  C3   C2   aromatic  1.388  0.020  1.388
 5XJ  C3   C4   aromatic  1.391  0.020  1.391
 5XJ  C12  C11  aromatic  1.385  0.020  1.385
 5XJ  C2   C1   aromatic  1.388  0.020  1.388
 5XJ  N14  C9   aromatic  1.327  0.020  1.327
 5XJ  C11  C10  aromatic  1.390  0.020  1.390
 5XJ  C9   C10  aromatic  1.421  0.020  1.421
 5XJ  C9   N8   single    1.366  0.020  1.366
 5XJ  C4   C5   aromatic  1.384  0.020  1.384
 5XJ  C1   N8   single    1.392  0.020  1.392
 5XJ  C1   C6   aromatic  1.389  0.020  1.389
 5XJ  C10  C15  single    1.466  0.020  1.466
 5XJ  N23  C20  aromatic  1.367  0.020  1.367
 5XJ  N23  C22  aromatic  1.350  0.020  1.350
 5XJ  C15  C20  aromatic  1.393  0.020  1.393
 5XJ  C15  N16  aromatic  1.333  0.020  1.333
 5XJ  C5   C6   aromatic  1.380  0.020  1.380
 5XJ  C20  C19  aromatic  1.407  0.020  1.407
 5XJ  C6   F30  single    1.337  0.020  1.337
 5XJ  C22  N21  aromatic  1.306  0.020  1.306
 5XJ  N16  C17  aromatic  1.332  0.020  1.332
 5XJ  C19  N21  aromatic  1.361  0.020  1.361
 5XJ  C19  N18  aromatic  1.329  0.020  1.329
 5XJ  C17  N18  aromatic  1.317  0.020  1.317
 5XJ  C28  H1   single    0.970  0.020  1.090
 5XJ  C28  H2   single    0.970  0.020  1.090
 5XJ  C28  H3   single    0.970  0.020  1.090
 5XJ  C29  H4   single    0.970  0.020  1.090
 5XJ  C29  H5   single    0.970  0.020  1.090
 5XJ  C29  H6   single    0.970  0.020  1.090
 5XJ  N7   H7   single    0.890  0.020  1.040
 5XJ  C4   H8   single    0.930  0.020  1.080
 5XJ  C5   H9   single    0.930  0.020  1.080
 5XJ  N8   H10  single    0.890  0.020  1.040
 5XJ  C13  H11  single    0.930  0.020  1.080
 5XJ  C12  H12  single    0.930  0.020  1.080
 5XJ  C11  H13  single    0.930  0.020  1.080
 5XJ  C17  H14  single    0.930  0.020  1.080
 5XJ  N23  H15  single    0.860  0.020  1.020
 5XJ  C22  H16  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
 5XJ  H3   C28  H2   107.80  3.000
 5XJ  H3   C28  H1   108.24  3.000
 5XJ  H2   C28  H1   109.24  3.000
 5XJ  H3   C28  N26  107.84  3.000
 5XJ  H2   C28  N26  111.16  3.000
 5XJ  H1   C28  N26  112.40  3.000
 5XJ  S24  N26  C29  119.21  3.000
 5XJ  C29  N26  C28  114.19  3.000
 5XJ  S24  N26  C28  117.74  3.000
 5XJ  H6   C29  H5   109.39  3.000
 5XJ  H6   C29  H4   108.41  3.000
 5XJ  H5   C29  H4   107.85  3.000
 5XJ  H6   C29  N26  112.42  3.000
 5XJ  H5   C29  N26  111.06  3.000
 5XJ  H4   C29  N26  107.56  3.000
 5XJ  N7   S24  O27  103.95  3.000
 5XJ  N7   S24  O25  106.35  3.000
 5XJ  O27  S24  O25  120.74  3.000
 5XJ  O25  S24  N26  106.83  3.000
 5XJ  N7   S24  N26  111.15  3.000
 5XJ  O27  S24  N26  107.75  3.000
 5XJ  H7   N7   C3   116.00  3.000
 5XJ  H7   N7   S24  112.16  3.000
 5XJ  C3   N7   S24  119.14  3.000
 5XJ  C4   C3   C2   118.25  3.000
 5XJ  C4   C3   N7   120.95  3.000
 5XJ  C2   C3   N7   120.79  3.000
 5XJ  C1   C2   F31  118.39  3.000
 5XJ  C1   C2   C3   122.82  3.000
 5XJ  F31  C2   C3   118.79  3.000
 5XJ  H8   C4   C5   119.82  3.000
 5XJ  H8   C4   C3   119.51  3.000
 5XJ  C5   C4   C3   120.67  3.000
 5XJ  H9   C5   C6   120.23  3.000
 5XJ  H9   C5   C4   120.75  3.000
 5XJ  C6   C5   C4   119.02  3.000
 5XJ  C1   C6   F30  117.74  3.000
 5XJ  F30  C6   C5   119.68  3.000
 5XJ  C1   C6   C5   122.59  3.000
 5XJ  N8   C1   C6   121.68  3.000
 5XJ  C6   C1   C2   116.57  3.000
 5XJ  N8   C1   C2   121.74  3.000
 5XJ  H10  N8   C9   115.40  3.000
 5XJ  H10  N8   C1   119.36  3.000
 5XJ  C9   N8   C1   122.36  3.000
 5XJ  C10  C9   N14  122.01  3.000
 5XJ  C10  C9   N8   120.96  3.000
 5XJ  N14  C9   N8   117.03  3.000
 5XJ  C13  N14  C9   119.60  3.000
 5XJ  H11  C13  C12  120.53  3.000
 5XJ  H11  C13  N14  116.00  3.000
 5XJ  C12  C13  N14  123.46  3.000
 5XJ  H12  C12  C11  121.49  3.000
 5XJ  H12  C12  C13  121.29  3.000
 5XJ  C11  C12  C13  117.22  3.000
 5XJ  H13  C11  C10  120.13  3.000
 5XJ  H13  C11  C12  118.79  3.000
 5XJ  C10  C11  C12  121.04  3.000
 5XJ  C15  C10  C11  120.42  3.000
 5XJ  C15  C10  C9   122.98  3.000
 5XJ  C11  C10  C9   116.59  3.000
 5XJ  C20  C15  N16  116.51  3.000
 5XJ  N16  C15  C10  119.14  3.000
 5XJ  C20  C15  C10  124.35  3.000
 5XJ  C17  N16  C15  120.41  3.000
 5XJ  H14  C17  N18  117.06  3.000
 5XJ  H14  C17  N16  115.73  3.000
 5XJ  N18  C17  N16  127.20  3.000
 5XJ  C19  N18  C17  113.92  3.000
 5XJ  N21  C19  C20  110.57  3.000
 5XJ  N21  C19  N18  126.29  3.000
 5XJ  C20  C19  N18  123.13  3.000
 5XJ  N23  C20  C19  104.42  3.000
 5XJ  C19  C20  C15  118.77  3.000
 5XJ  N23  C20  C15  136.79  3.000
 5XJ  H15  N23  C22  124.75  3.000
 5XJ  H15  N23  C20  128.36  3.000
 5XJ  C22  N23  C20  106.77  3.000
 5XJ  H16  C22  N21  125.23  3.000
 5XJ  H16  C22  N23  120.94  3.000
 5XJ  N21  C22  N23  113.83  3.000
 5XJ  C22  N21  C19  104.40  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
 5XJ  CONST_01  C6   C1   C2   C3     0.00   0.0  0
 5XJ  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 5XJ  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 5XJ  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 5XJ  CONST_05  C1   C2   C3   C4     0.00   0.0  0
 5XJ  CONST_06  C1   C6   C5   C4     0.00   0.0  0
 5XJ  CONST_07  C12  C13  N14  C9     0.00   0.0  0
 5XJ  CONST_08  C12  C11  C10  C9     0.00   0.0  0
 5XJ  CONST_11  C11  C12  C13  N14    0.00   0.0  0
 5XJ  CONST_12  C11  C10  C9   N14    0.00   0.0  0
 5XJ  CONST_13  C15  C10  C9   N14  180.00   0.0  0
 5XJ  CONST_14  C10  C11  C12  C13    0.00   0.0  0
 5XJ  CONST_15  C10  C9   N14  C13    0.00   0.0  0
 5XJ  CONST_16  C15  C10  C11  C12  180.00   0.0  0
 5XJ  CONST_19  N23  C20  C15  C10    0.00   0.0  0
 5XJ  CONST_20  C19  C20  C15  C10  180.00   0.0  0
 5XJ  CONST_21  C17  N16  C15  C10  180.00   0.0  0
 5XJ  CONST_22  C22  N23  C20  C15  180.00   0.0  0
 5XJ  CONST_23  N21  C19  C20  C15  180.00   0.0  0
 5XJ  CONST_24  N18  C19  C20  C15    0.00   0.0  0
 5XJ  CONST_25  N18  C17  N16  C15    0.00   0.0  0
 5XJ  CONST_26  N23  C20  C15  N16  180.00   0.0  0
 5XJ  CONST_27  C19  C20  C15  N16    0.00   0.0  0
 5XJ  CONST_28  C19  N18  C17  N16    0.00   0.0  0
 5XJ  CONST_29  C20  C15  N16  C17    0.00   0.0  0
 5XJ  CONST_30  C20  C19  N18  C17    0.00   0.0  0
 5XJ  CONST_31  N21  C19  N18  C17  180.00   0.0  0
 5XJ  CONST_32  N23  C20  C19  N18  180.00   0.0  0
 5XJ  CONST_33  C22  N21  C19  N18  180.00   0.0  0
 5XJ  CONST_34  C22  N23  C20  C19    0.00   0.0  0
 5XJ  CONST_35  N23  C22  N21  C19    0.00   0.0  0
 5XJ  CONST_36  N21  C22  N23  C20    0.00   0.0  0
 5XJ  CONST_37  C22  N21  C19  C20    0.00   0.0  0
 5XJ  CONST_38  N21  C19  C20  N23    0.00   0.0  0
 5XJ  CONST_39  C1   C2   C3   N7   180.00   0.0  0
 5XJ  CONST_40  C5   C4   C3   N7   180.00   0.0  0
 5XJ  CONST_41  N8   C1   C2   C3   180.00   0.0  0
 5XJ  CONST_42  F30  C6   C1   C2   180.00   0.0  0
 5XJ  CONST_43  C4   C3   C2   F31  180.00   0.0  0
 5XJ  CONST_44  C6   C1   C2   F31  180.00   0.0  0
 5XJ  CONST_45  F30  C6   C5   C4   180.00   0.0  0
 5XJ  CONST_46  N8   C1   C6   C5   180.00   0.0  0
 5XJ  CONST_47  C13  N14  C9   N8   180.00   0.0  0
 5XJ  CONST_48  C11  C10  C9   N8   180.00   0.0  0
 5XJ  CONST_49  C15  C10  C9   N8     0.00   0.0  0
 5XJ  CONST_50  H9   C5   C4   C3   180.00   0.0  0
 5XJ  CONST_51  H8   C4   C3   C2   180.00   0.0  0
 5XJ  CONST_52  H11  C13  N14  C9   180.00   0.0  0
 5XJ  CONST_53  H13  C11  C10  C9   180.00   0.0  0
 5XJ  CONST_54  H12  C12  C13  N14  180.00   0.0  0
 5XJ  CONST_55  H15  N23  C20  C15    0.00   0.0  0
 5XJ  CONST_56  H14  C17  N16  C15  180.00   0.0  0
 5XJ  CONST_57  H16  C22  N21  C19  180.00   0.0  0
 5XJ  Var_01    C9   N8   C1   C2    62.29  30.0  2
 5XJ  Var_02    N14  C9   N8   C1    -0.64  30.0  1
 5XJ  Var_03    C3   N7   S24  N26   59.93  30.0  3
 5XJ  Var_04    O27  S24  N26  C28  -46.06  30.0  2
 5XJ  Var_05    H4   C29  N26  C28   59.33  30.0  3
 5XJ  Var_06    H1   C28  N26  C29   62.59  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
 5XJ  plan-1  N7   0.020
 5XJ  plan-1  C3   0.020
 5XJ  plan-1  C2   0.020
 5XJ  plan-1  F31  0.020
 5XJ  plan-1  C4   0.020
 5XJ  plan-1  C5   0.020
 5XJ  plan-1  C6   0.020
 5XJ  plan-1  F30  0.020
 5XJ  plan-1  C1   0.020
 5XJ  plan-1  N8   0.020
 5XJ  plan-1  H8   0.020
 5XJ  plan-1  H9   0.020
 5XJ  plan-2  N8   0.020
 5XJ  plan-2  C9   0.020
 5XJ  plan-2  N14  0.020
 5XJ  plan-2  C13  0.020
 5XJ  plan-2  C12  0.020
 5XJ  plan-2  C11  0.020
 5XJ  plan-2  C10  0.020
 5XJ  plan-2  C15  0.020
 5XJ  plan-2  H11  0.020
 5XJ  plan-2  H12  0.020
 5XJ  plan-2  H13  0.020
 5XJ  plan-3  C10  0.020
 5XJ  plan-3  C15  0.020
 5XJ  plan-3  N16  0.020
 5XJ  plan-3  C17  0.020
 5XJ  plan-3  N18  0.020
 5XJ  plan-3  C19  0.020
 5XJ  plan-3  C20  0.020
 5XJ  plan-3  N23  0.020
 5XJ  plan-3  C22  0.020
 5XJ  plan-3  N21  0.020
 5XJ  plan-3  H14  0.020
 5XJ  plan-3  H15  0.020
 5XJ  plan-3  H16  0.020
 5XJ  plan-4  S24  0.020
 5XJ  plan-4  N7   0.020
 5XJ  plan-4  C3   0.020
 5XJ  plan-4  H7   0.020

