# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:02:35 2021
#   Inital geometry file: a 95 line input string
#   Ligand name: 2,6-diphenylimidazo[1,2-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4
#
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
 KXT  KXT  2,6-diphenylimidazo[1,2-a]pyridine  ligand  35  21  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KXT
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
 KXT  C02   C  CR5   0   0.138  20.5476  12.2715  10.6301
 KXT  C03   C  CR15  0  -0.112  21.8409  11.8571  10.8583
 KXT  C05   C  CR16  0   0.017  22.7289   9.6069  11.3845
 KXT  C06   C  CR6   0  -0.074  22.3992   8.3009  11.5934
 KXT  C07   C  CR16  0  -0.185  21.0289   7.9157  11.4993
 KXT  C08   C  CR16  0  -0.394  20.0579   8.8263  11.2150
 KXT  C09   C  CR56  0   0.539  20.4159  10.1738  11.0079
 KXT  C10   C  CR6   0   0.031  20.0860  13.6270  10.3281
 KXT  C11   C  CR16  0  -0.303  18.7224  13.8923  10.1930
 KXT  C12   C  CR16  0  -0.239  18.2764  15.1753   9.9123
 KXT  C13   C  CR16  0  -0.268  19.1834  16.2159   9.7602
 KXT  C14   C  CR16  0  -0.235  20.5432  15.9613   9.8910
 KXT  C15   C  CR16  0  -0.336  20.9901  14.6798  10.1714
 KXT  C16   C  CR6   0   0.083  23.4459   7.3111  11.9108
 KXT  C17   C  CR16  0  -0.310  24.5103   7.6378  12.7525
 KXT  C18   C  CR16  0  -0.239  25.4982   6.7071  13.0390
 KXT  C19   C  CR16  0  -0.264  25.4342   5.4304  12.4965
 KXT  C20   C  CR16  0  -0.240  24.3760   5.0927  11.6631
 KXT  C21   C  CR16  0  -0.309  23.3903   6.0245  11.3726
 KXT  N01   N  N     0  -0.499  19.6809  11.2291  10.7243
 KXT  N04   N  N     0  -0.517  21.7543  10.5152  11.1025
 KXT  H031  H  HCR5  0   0.301  22.7835  12.3776  10.8745
 KXT  H051  H  HCR6  0   0.305  23.7417   9.9823  11.4112
 KXT  H071  H  HCR6  0   0.269  20.7570   6.8844  11.6807
 KXT  H081  H  HCR6  0   0.280  19.0154   8.5472  11.1535
 KXT  H111  H  HCR6  0   0.252  18.0087  13.0878  10.3098
 KXT  H121  H  HCR6  0   0.257  17.2149  15.3622   9.8127
 KXT  H131  H  HCR6  0   0.257  18.8353  17.2166   9.5402
 KXT  H141  H  HCR6  0   0.258  21.2603  16.7631   9.7727
 KXT  H151  H  HCR6  0   0.246  22.0545  14.5032  10.2650
 KXT  H171  H  HCR6  0   0.256  24.5572   8.6203  13.2061
 KXT  H181  H  HCR6  0   0.260  26.3138   6.9772  13.6972
 KXT  H191  H  HCR6  0   0.259  26.2011   4.7020  12.7253
 KXT  H201  H  HCR6  0   0.259  24.3194   4.1020  11.2313
 KXT  H211  H  HCR6  0   0.257  22.5819   5.7510  10.7058

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
 KXT  C14  C15   aromatic  1.386  0.020  1.386
 KXT  C14  C13   aromatic  1.390  0.020  1.390
 KXT  C15  C10   aromatic  1.397  0.020  1.397
 KXT  C13  C12   aromatic  1.389  0.020  1.389
 KXT  C10  C02   single    1.463  0.020  1.463
 KXT  C10  C11   aromatic  1.396  0.020  1.396
 KXT  N01  C02   aromatic  1.359  0.020  1.359
 KXT  N01  C09   aromatic  1.317  0.020  1.317
 KXT  C02  C03   aromatic  1.377  0.020  1.377
 KXT  C09  C08   aromatic  1.410  0.020  1.410
 KXT  C09  N04   aromatic  1.384  0.020  1.384
 KXT  C08  C07   aromatic  1.361  0.020  1.361
 KXT  C21  C20   aromatic  1.387  0.020  1.387
 KXT  C21  C16   aromatic  1.396  0.020  1.396
 KXT  C03  N04   aromatic  1.367  0.020  1.367
 KXT  C12  C11   aromatic  1.387  0.020  1.387
 KXT  N04  C05   aromatic  1.362  0.020  1.362
 KXT  C07  C06   aromatic  1.426  0.020  1.426
 KXT  C20  C19   aromatic  1.389  0.020  1.389
 KXT  C05  C06   aromatic  1.363  0.020  1.363
 KXT  C06  C16   single    1.475  0.020  1.475
 KXT  C16  C17   aromatic  1.396  0.020  1.396
 KXT  C19  C18   aromatic  1.389  0.020  1.389
 KXT  C17  C18   aromatic  1.387  0.020  1.387
 KXT  C03  H031  single    0.930  0.020  1.080
 KXT  C05  H051  single    0.930  0.020  1.080
 KXT  C07  H071  single    0.930  0.020  1.080
 KXT  C08  H081  single    0.930  0.020  1.080
 KXT  C11  H111  single    0.930  0.020  1.080
 KXT  C12  H121  single    0.930  0.020  1.080
 KXT  C13  H131  single    0.930  0.020  1.080
 KXT  C14  H141  single    0.930  0.020  1.080
 KXT  C15  H151  single    0.930  0.020  1.080
 KXT  C17  H171  single    0.930  0.020  1.080
 KXT  C18  H181  single    0.930  0.020  1.080
 KXT  C19  H191  single    0.930  0.020  1.080
 KXT  C20  H201  single    0.930  0.020  1.080
 KXT  C21  H211  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
 KXT  N01   C02  C10  121.58  3.000
 KXT  N01   C02  C03  110.89  3.000
 KXT  C10   C02  C03  127.53  3.000
 KXT  H031  C03  N04  121.83  3.000
 KXT  H031  C03  C02  132.77  3.000
 KXT  N04   C03  C02  105.40  3.000
 KXT  H051  C05  N04  116.37  3.000
 KXT  H051  C05  C06  123.77  3.000
 KXT  N04   C05  C06  119.85  3.000
 KXT  C16   C06  C07  120.97  3.000
 KXT  C16   C06  C05  120.28  3.000
 KXT  C07   C06  C05  118.75  3.000
 KXT  H071  C07  C08  119.56  3.000
 KXT  H071  C07  C06  119.20  3.000
 KXT  C08   C07  C06  121.23  3.000
 KXT  H081  C08  C09  118.91  3.000
 KXT  H081  C08  C07  121.81  3.000
 KXT  C09   C08  C07  119.27  3.000
 KXT  N04   C09  N01  110.89  3.000
 KXT  N04   C09  C08  118.12  3.000
 KXT  N01   C09  C08  130.99  3.000
 KXT  C15   C10  C11  118.58  3.000
 KXT  C11   C10  C02  120.28  3.000
 KXT  C15   C10  C02  121.14  3.000
 KXT  H111  C11  C12  119.85  3.000
 KXT  H111  C11  C10  119.52  3.000
 KXT  C12   C11  C10  120.64  3.000
 KXT  H121  C12  C13  120.07  3.000
 KXT  H121  C12  C11  119.58  3.000
 KXT  C13   C12  C11  120.35  3.000
 KXT  H131  C13  C14  120.23  3.000
 KXT  H131  C13  C12  120.33  3.000
 KXT  C14   C13  C12  119.44  3.000
 KXT  H141  C14  C15  119.58  3.000
 KXT  H141  C14  C13  120.15  3.000
 KXT  C15   C14  C13  120.27  3.000
 KXT  H151  C15  C14  119.02  3.000
 KXT  H151  C15  C10  120.24  3.000
 KXT  C14   C15  C10  120.73  3.000
 KXT  C21   C16  C17  118.60  3.000
 KXT  C17   C16  C06  120.92  3.000
 KXT  C21   C16  C06  120.49  3.000
 KXT  H171  C17  C18  119.42  3.000
 KXT  H171  C17  C16  119.86  3.000
 KXT  C18   C17  C16  120.70  3.000
 KXT  H181  C18  C19  120.11  3.000
 KXT  H181  C18  C17  119.66  3.000
 KXT  C19   C18  C17  120.22  3.000
 KXT  H191  C19  C20  120.21  3.000
 KXT  H191  C19  C18  120.24  3.000
 KXT  C20   C19  C18  119.54  3.000
 KXT  H201  C20  C21  119.62  3.000
 KXT  H201  C20  C19  120.12  3.000
 KXT  C21   C20  C19  120.26  3.000
 KXT  H211  C21  C20  119.32  3.000
 KXT  H211  C21  C16  119.99  3.000
 KXT  C20   C21  C16  120.67  3.000
 KXT  C09   N01  C02  105.88  3.000
 KXT  C09   N04  C05  122.79  3.000
 KXT  C05   N04  C03  130.28  3.000
 KXT  C09   N04  C03  106.93  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
 KXT  CONST_01  C14   C15  C10  C02  180.00  0.0  0
 KXT  CONST_02  C12   C11  C10  C02  180.00  0.0  0
 KXT  CONST_03  C08   C09  N01  C02  180.00  0.0  0
 KXT  CONST_04  N04   C09  N01  C02    0.00  0.0  0
 KXT  CONST_05  C09   N04  C03  C02    0.00  0.0  0
 KXT  CONST_06  C05   N04  C03  C02  180.00  0.0  0
 KXT  CONST_07  C15   C10  C02  C03    0.00  0.0  0
 KXT  CONST_08  C11   C10  C02  C03  180.00  0.0  0
 KXT  CONST_09  C09   N01  C02  C03    0.00  0.0  0
 KXT  CONST_10  N01   C09  N04  C03    0.00  0.0  0
 KXT  CONST_11  C08   C09  N04  C03  180.00  0.0  0
 KXT  CONST_12  C06   C05  N04  C03  180.00  0.0  0
 KXT  CONST_13  N01   C09  N04  C05  180.00  0.0  0
 KXT  CONST_14  C08   C09  N04  C05    0.00  0.0  0
 KXT  CONST_15  C08   C07  C06  C05    0.00  0.0  0
 KXT  CONST_18  C09   C08  C07  C06    0.00  0.0  0
 KXT  CONST_19  C09   N04  C05  C06    0.00  0.0  0
 KXT  CONST_20  C20   C21  C16  C06  180.00  0.0  0
 KXT  CONST_21  C18   C17  C16  C06  180.00  0.0  0
 KXT  CONST_22  N01   C09  C08  C07  180.00  0.0  0
 KXT  CONST_23  N04   C09  C08  C07    0.00  0.0  0
 KXT  CONST_24  N04   C05  C06  C07    0.00  0.0  0
 KXT  CONST_27  C16   C06  C07  C08  180.00  0.0  0
 KXT  CONST_28  C10   C02  N01  C09  180.00  0.0  0
 KXT  CONST_29  C13   C14  C15  C10    0.00  0.0  0
 KXT  CONST_30  N04   C03  C02  C10  180.00  0.0  0
 KXT  CONST_31  C13   C12  C11  C10    0.00  0.0  0
 KXT  CONST_32  C14   C15  C10  C11    0.00  0.0  0
 KXT  CONST_33  N01   C02  C10  C11    0.00  0.0  0
 KXT  CONST_34  C14   C13  C12  C11    0.00  0.0  0
 KXT  CONST_35  C15   C14  C13  C12    0.00  0.0  0
 KXT  CONST_36  C15   C10  C11  C12    0.00  0.0  0
 KXT  CONST_37  N01   C02  C10  C15  180.00  0.0  0
 KXT  CONST_38  C19   C20  C21  C16    0.00  0.0  0
 KXT  CONST_39  N04   C05  C06  C16  180.00  0.0  0
 KXT  CONST_40  C19   C18  C17  C16    0.00  0.0  0
 KXT  CONST_41  C20   C21  C16  C17    0.00  0.0  0
 KXT  CONST_42  C20   C19  C18  C17    0.00  0.0  0
 KXT  CONST_43  C21   C20  C19  C18    0.00  0.0  0
 KXT  CONST_44  C21   C16  C17  C18    0.00  0.0  0
 KXT  CONST_45  N04   C03  C02  N01    0.00  0.0  0
 KXT  CONST_46  H151  C15  C10  C02    0.00  0.0  0
 KXT  CONST_47  H111  C11  C10  C02    0.00  0.0  0
 KXT  CONST_48  H051  C05  N04  C03    0.00  0.0  0
 KXT  CONST_49  H031  C03  N04  C05    0.00  0.0  0
 KXT  CONST_50  H071  C07  C06  C05  180.00  0.0  0
 KXT  CONST_51  H081  C08  C07  C06  180.00  0.0  0
 KXT  CONST_52  H211  C21  C16  C06    0.00  0.0  0
 KXT  CONST_53  H171  C17  C16  C06    0.00  0.0  0
 KXT  CONST_54  H141  C14  C15  C10  180.00  0.0  0
 KXT  CONST_55  H121  C12  C11  C10  180.00  0.0  0
 KXT  CONST_56  H131  C13  C12  C11  180.00  0.0  0
 KXT  CONST_57  H201  C20  C21  C16  180.00  0.0  0
 KXT  CONST_58  H181  C18  C17  C16  180.00  0.0  0
 KXT  CONST_59  H191  C19  C18  C17  180.00  0.0  0

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
 KXT  plan-1  C02   0.020
 KXT  plan-1  C10   0.020
 KXT  plan-1  C11   0.020
 KXT  plan-1  C12   0.020
 KXT  plan-1  C13   0.020
 KXT  plan-1  C14   0.020
 KXT  plan-1  C15   0.020
 KXT  plan-1  H111  0.020
 KXT  plan-1  H121  0.020
 KXT  plan-1  H131  0.020
 KXT  plan-1  H141  0.020
 KXT  plan-1  H151  0.020
 KXT  plan-2  C06   0.020
 KXT  plan-2  C16   0.020
 KXT  plan-2  C17   0.020
 KXT  plan-2  C18   0.020
 KXT  plan-2  C19   0.020
 KXT  plan-2  C20   0.020
 KXT  plan-2  C21   0.020
 KXT  plan-2  H171  0.020
 KXT  plan-2  H181  0.020
 KXT  plan-2  H191  0.020
 KXT  plan-2  H201  0.020
 KXT  plan-2  H211  0.020
 KXT  plan-3  C02   0.020
 KXT  plan-3  C03   0.020
 KXT  plan-3  C05   0.020
 KXT  plan-3  C06   0.020
 KXT  plan-3  C07   0.020
 KXT  plan-3  C08   0.020
 KXT  plan-3  C09   0.020
 KXT  plan-3  C10   0.020
 KXT  plan-3  C16   0.020
 KXT  plan-3  N01   0.020
 KXT  plan-3  N04   0.020
 KXT  plan-3  H031  0.020
 KXT  plan-3  H051  0.020
 KXT  plan-3  H071  0.020
 KXT  plan-3  H081  0.020

