# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:45:37 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1
#
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
 HDT  HDT  4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide  ligand  40  26  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HDT
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
 HDT  C22   C  CR16  0  -0.348  -1.6585   0.4757   2.7977
 HDT  N1    N  N     0  -0.582   0.1787   0.0769  -5.1710
 HDT  C2    C  CR16  0   0.028   1.4651   0.3070  -5.5663
 HDT  C6    C  CR56  0   0.534  -0.8682   0.0950  -6.0776
 HDT  C5    C  CR16  0  -0.401  -0.5920   0.2846  -7.4430
 HDT  C4    C  CR16  0  -0.148   0.6988   0.4730  -7.8419
 HDT  C3    C  CR16  0  -0.383   1.7379   0.4967  -6.8822
 HDT  C11   C  CR16  0  -0.407   1.5946  -0.7723  -2.5098
 HDT  C10   C  CR6   0   0.285   0.2941  -0.2794  -2.6557
 HDT  C9    C  CR5   0   0.233  -0.3855  -0.1110  -3.9236
 HDT  C8    C  CR15  0  -0.190  -1.7438  -0.1825  -4.1648
 HDT  C12   C  CR16  0   0.014   2.0586  -0.9011  -1.2169
 HDT  C17   C  CR6   0   0.388  -0.5574   0.0923   2.0174
 HDT  C14   C  CR6   0   0.609   0.1053  -0.1645  -0.3882
 HDT  N15   N  N     0  -0.495  -0.4404   0.0167  -1.5868
 HDT  C18   C  CR16  0  -0.304   0.6164  -0.3150   2.6652
 HDT  C19   C  CR16  0  -0.208   0.6730  -0.3306   4.0463
 HDT  C20   C  CR6   0  -0.236  -0.4269   0.0506   4.8022
 HDT  O26   O  OS    0  -0.671   0.5648  -1.0530   6.9827
 HDT  S23   S  S     0   1.359  -0.3267   0.0178   6.5578
 HDT  O25   O  OS    0  -0.656  -1.6862   0.0309   7.0846
 HDT  N24   N  NC2   0  -0.888   0.4923   1.4222   6.8674
 HDT  C21   C  CR16  0  -0.222  -1.5993   0.4535   4.1748
 HDT  N16   N  NH1   0  -0.773  -0.7285   0.1484   0.6500
 HDT  N13   N  N     0  -0.468   1.3368  -0.5970  -0.1462
 HDT  N7    N  N     0  -0.463  -2.0346  -0.0697  -5.4679
 HDT  H22   H  HCR6  0   0.283  -2.5745   0.7926   2.3144
 HDT  H5    H  HCR6  0   0.287  -1.4164   0.2823  -8.1417
 HDT  H4    H  HCR6  0   0.280   0.9313   0.6195  -8.8873
 HDT  H3    H  HCR6  0   0.287   2.7605   0.6766  -7.1790
 HDT  H11   H  HCR6  0   0.279   2.2085  -1.0889  -3.3379
 HDT  H8    H  HCR5  0   0.273  -2.5087  -0.3411  -3.4196
 HDT  H12   H  HCR6  0   0.281   3.0586  -1.2756  -1.0316
 HDT  H18   H  HCR6  0   0.299   1.4781  -0.6201   2.0960
 HDT  H19   H  HCR6  0   0.283   1.5891  -0.6510   4.5244
 HDT  H241  H  HNC2  0   0.417   0.8653   1.4306   7.8127
 HDT  H242  H  HNC2  0   0.413  -0.0785   2.2474   6.7135
 HDT  H21   H  HCR6  0   0.283  -2.4676   0.7506   4.7464
 HDT  H16   H  HNH1  0   0.415  -1.6323   0.4741   0.3399
 HDT  H2    H  HCR6  0   0.313   2.2250   0.3549  -4.8044

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
 HDT  C22  C17   aromatic  1.403  0.020  1.403
 HDT  C22  C21   aromatic  1.379  0.020  1.379
 HDT  C22  H22   single    0.930  0.020  1.080
 HDT  N1   C2    aromatic  1.365  0.020  1.365
 HDT  N1   C6    aromatic  1.385  0.020  1.385
 HDT  N1   C9    aromatic  1.382  0.020  1.382
 HDT  C2   C3    aromatic  1.357  0.020  1.357
 HDT  C2   H2    single    0.930  0.020  1.080
 HDT  C6   C5    aromatic  1.406  0.020  1.406
 HDT  C6   N7    aromatic  1.326  0.020  1.326
 HDT  C5   C4    aromatic  1.364  0.020  1.364
 HDT  C5   H5    single    0.930  0.020  1.080
 HDT  C4   C3    aromatic  1.415  0.020  1.415
 HDT  C4   H4    single    0.930  0.020  1.080
 HDT  C3   H3    single    0.930  0.020  1.080
 HDT  C11  C10   aromatic  1.398  0.020  1.398
 HDT  C11  C12   aromatic  1.380  0.020  1.380
 HDT  C11  H11   single    0.930  0.020  1.080
 HDT  C10  C9    single    1.448  0.020  1.448
 HDT  C10  N15   aromatic  1.330  0.020  1.330
 HDT  C9   C8    aromatic  1.381  0.020  1.381
 HDT  C8   N7    aromatic  1.340  0.020  1.340
 HDT  C8   H8    single    0.930  0.020  1.080
 HDT  C12  N13   aromatic  1.327  0.020  1.327
 HDT  C12  H12   single    0.930  0.020  1.080
 HDT  C17  C18   aromatic  1.401  0.020  1.401
 HDT  C17  N16   single    1.379  0.020  1.379
 HDT  C14  N15   aromatic  1.329  0.020  1.329
 HDT  C14  N16   single    1.368  0.020  1.368
 HDT  C14  N13   aromatic  1.327  0.020  1.327
 HDT  C18  C19   aromatic  1.382  0.020  1.382
 HDT  C18  H18   single    0.930  0.020  1.080
 HDT  C19  C20   aromatic  1.388  0.020  1.388
 HDT  C19  H19   single    0.930  0.020  1.080
 HDT  C20  S23   single    1.759  0.020  1.759
 HDT  C20  C21   aromatic  1.389  0.020  1.389
 HDT  O26  S23   double    1.457  0.020  1.457
 HDT  S23  O25   double    1.458  0.020  1.458
 HDT  S23  N24   single    1.655  0.020  1.655
 HDT  N24  H241  single    0.890  0.020  1.040
 HDT  N24  H242  single    0.890  0.020  1.040
 HDT  C21  H21   single    0.930  0.020  1.080
 HDT  N16  H16   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
 HDT  H22   C22  C21   119.12  3.000
 HDT  H22   C22  C17   119.71  3.000
 HDT  C21   C22  C17   121.17  3.000
 HDT  C9    N1   C6    106.50  3.000
 HDT  C9    N1   C2    131.99  3.000
 HDT  C6    N1   C2    121.36  3.000
 HDT  H2    C2   C3    122.53  3.000
 HDT  H2    C2   N1    117.86  3.000
 HDT  C3    C2   N1    119.58  3.000
 HDT  N7    C6   C5    129.49  3.000
 HDT  N7    C6   N1    111.24  3.000
 HDT  C5    C6   N1    119.27  3.000
 HDT  H5    C5   C4    122.22  3.000
 HDT  H5    C5   C6    118.53  3.000
 HDT  C4    C5   C6    119.24  3.000
 HDT  H4    C4   C3    119.72  3.000
 HDT  H4    C4   C5    120.34  3.000
 HDT  C3    C4   C5    119.94  3.000
 HDT  H3    C3   C4    120.79  3.000
 HDT  H3    C3   C2    118.69  3.000
 HDT  C4    C3   C2    120.51  3.000
 HDT  H11   C11  C12   120.05  3.000
 HDT  H11   C11  C10   123.56  3.000
 HDT  C12   C11  C10   116.32  3.000
 HDT  N15   C10  C9    114.74  3.000
 HDT  N15   C10  C11   120.54  3.000
 HDT  C9    C10  C11   124.65  3.000
 HDT  C8    C9   C10   127.46  3.000
 HDT  C8    C9   N1    104.53  3.000
 HDT  C10   C9   N1    127.91  3.000
 HDT  H8    C8   N7    122.00  3.000
 HDT  H8    C8   C9    125.72  3.000
 HDT  N7    C8   C9    112.26  3.000
 HDT  H12   C12  N13   116.31  3.000
 HDT  H12   C12  C11   120.18  3.000
 HDT  N13   C12  C11   123.50  3.000
 HDT  N16   C17  C18   125.04  3.000
 HDT  N16   C17  C22   116.29  3.000
 HDT  C18   C17  C22   118.67  3.000
 HDT  N13   C14  N16   120.12  3.000
 HDT  N13   C14  N15   126.12  3.000
 HDT  N16   C14  N15   113.76  3.000
 HDT  C14   N15  C10   117.87  3.000
 HDT  H18   C18  C19   119.49  3.000
 HDT  H18   C18  C17   120.55  3.000
 HDT  C19   C18  C17   119.97  3.000
 HDT  H19   C19  C20   120.77  3.000
 HDT  H19   C19  C18   118.66  3.000
 HDT  C20   C19  C18   120.57  3.000
 HDT  C21   C20  S23   120.28  3.000
 HDT  C21   C20  C19   120.16  3.000
 HDT  S23   C20  C19   119.56  3.000
 HDT  N24   S23  O25   112.72  3.000
 HDT  N24   S23  O26   105.44  3.000
 HDT  O25   S23  O26   118.16  3.000
 HDT  N24   S23  C20   101.48  3.000
 HDT  O25   S23  C20   107.90  3.000
 HDT  O26   S23  C20   109.86  3.000
 HDT  H242  N24  H241  109.92  3.000
 HDT  H242  N24  S23   112.53  3.000
 HDT  H241  N24  S23   111.26  3.000
 HDT  H21   C21  C20   121.24  3.000
 HDT  H21   C21  C22   119.29  3.000
 HDT  C20   C21  C22   119.47  3.000
 HDT  H16   N16  C14   112.73  3.000
 HDT  H16   N16  C17   115.39  3.000
 HDT  C14   N16  C17   131.88  3.000
 HDT  C14   N13  C12   115.62  3.000
 HDT  C8    N7   C6    105.47  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
 HDT  CONST_01  C19   C18  C17  C22     0.00   0.0  0
 HDT  CONST_02  C19   C20  C21  C22     0.00   0.0  0
 HDT  CONST_03  C4    C3   C2   N1      0.00   0.0  0
 HDT  CONST_04  C4    C5   C6   N1      0.00   0.0  0
 HDT  CONST_05  C8    N7   C6   N1      0.00   0.0  0
 HDT  CONST_08  N7    C8   C9   N1      0.00   0.0  0
 HDT  CONST_09  C5    C6   N1   C2      0.00   0.0  0
 HDT  CONST_10  N7    C6   N1   C2    180.00   0.0  0
 HDT  CONST_11  C10   C9   N1   C2      0.00   0.0  0
 HDT  CONST_12  C8    C9   N1   C2    180.00   0.0  0
 HDT  CONST_13  C5    C4   C3   C2      0.00   0.0  0
 HDT  CONST_14  C3    C2   N1   C6      0.00   0.0  0
 HDT  CONST_15  C10   C9   N1   C6    180.00   0.0  0
 HDT  CONST_16  C8    C9   N1   C6      0.00   0.0  0
 HDT  CONST_17  C3    C4   C5   C6      0.00   0.0  0
 HDT  CONST_18  C9    C8   N7   C6      0.00   0.0  0
 HDT  CONST_19  C9    N1   C6   C5    180.00   0.0  0
 HDT  CONST_20  C8    N7   C6   C5    180.00   0.0  0
 HDT  CONST_21  N7    C6   C5   C4    180.00   0.0  0
 HDT  CONST_22  C9    N1   C2   C3    180.00   0.0  0
 HDT  CONST_24  C14   N15  C10  C11     0.00   0.0  0
 HDT  CONST_25  C14   N13  C12  C11     0.00   0.0  0
 HDT  CONST_26  N13   C12  C11  C10     0.00   0.0  0
 HDT  CONST_27  N7    C8   C9   C10   180.00   0.0  0
 HDT  CONST_28  N13   C14  N15  C10     0.00   0.0  0
 HDT  CONST_29  N7    C6   N1   C9      0.00   0.0  0
 HDT  CONST_30  C12   C11  C10  C9    180.00   0.0  0
 HDT  CONST_31  C14   N15  C10  C9    180.00   0.0  0
 HDT  CONST_33  N15   C10  C11  C12     0.00   0.0  0
 HDT  CONST_34  N15   C14  N13  C12     0.00   0.0  0
 HDT  CONST_35  C20   C21  C22  C17     0.00   0.0  0
 HDT  CONST_36  C20   C19  C18  C17     0.00   0.0  0
 HDT  CONST_37  C21   C22  C17  C18     0.00   0.0  0
 HDT  CONST_38  C21   C20  C19  C18     0.00   0.0  0
 HDT  CONST_39  S23   C20  C21  C22   180.00   0.0  0
 HDT  CONST_40  N16   C14  N15  C10   180.00   0.0  0
 HDT  CONST_41  N16   C14  N13  C12   180.00   0.0  0
 HDT  CONST_42  S23   C20  C19  C18   180.00   0.0  0
 HDT  CONST_43  N16   C17  C18  C19   180.00   0.0  0
 HDT  CONST_44  N16   C17  C22  C21   180.00   0.0  0
 HDT  CONST_45  H18   C18  C17  C22   180.00   0.0  0
 HDT  CONST_46  H3    C3   C2   N1    180.00   0.0  0
 HDT  CONST_47  H5    C5   C6   N1    180.00   0.0  0
 HDT  CONST_48  H8    C8   C9   N1    180.00   0.0  0
 HDT  CONST_49  H4    C4   C3   C2    180.00   0.0  0
 HDT  CONST_50  H2    C2   N1   C6    180.00   0.0  0
 HDT  CONST_51  H12   C12  C11  C10   180.00   0.0  0
 HDT  CONST_52  H11   C11  C10  C9      0.00   0.0  0
 HDT  CONST_53  H21   C21  C22  C17   180.00   0.0  0
 HDT  CONST_54  H19   C19  C18  C17   180.00   0.0  0
 HDT  CONST_55  H22   C22  C17  C18   180.00   0.0  0
 HDT  Var_01    C14   N16  C17  C22  -178.86  30.0  2
 HDT  Var_02    N15   C14  N16  C17   179.38  30.0  1
 HDT  Var_03    O26   S23  C20  C19   -31.75  30.0  2
 HDT  Var_04    H241  N24  S23  C20  -163.81  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
 HDT  plan-1  C22  0.020
 HDT  plan-1  C17  0.020
 HDT  plan-1  C18  0.020
 HDT  plan-1  C19  0.020
 HDT  plan-1  C20  0.020
 HDT  plan-1  S23  0.020
 HDT  plan-1  C21  0.020
 HDT  plan-1  N16  0.020
 HDT  plan-1  H22  0.020
 HDT  plan-1  H18  0.020
 HDT  plan-1  H19  0.020
 HDT  plan-1  H21  0.020
 HDT  plan-2  C11  0.020
 HDT  plan-2  C10  0.020
 HDT  plan-2  C9   0.020
 HDT  plan-2  C12  0.020
 HDT  plan-2  C14  0.020
 HDT  plan-2  N15  0.020
 HDT  plan-2  N16  0.020
 HDT  plan-2  N13  0.020
 HDT  plan-2  H11  0.020
 HDT  plan-2  H12  0.020
 HDT  plan-3  N1   0.020
 HDT  plan-3  C2   0.020
 HDT  plan-3  C6   0.020
 HDT  plan-3  C5   0.020
 HDT  plan-3  C4   0.020
 HDT  plan-3  C3   0.020
 HDT  plan-3  C10  0.020
 HDT  plan-3  C9   0.020
 HDT  plan-3  C8   0.020
 HDT  plan-3  N7   0.020
 HDT  plan-3  H5   0.020
 HDT  plan-3  H4   0.020
 HDT  plan-3  H3   0.020
 HDT  plan-3  H8   0.020
 HDT  plan-3  H2   0.020

