# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 08:42:56 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)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
 XQV  XQV  N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide  ligand  46  27  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XQV
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
 XQV  C10  C  CR6   0   0.400  -37.7508  12.6634   7.7249
 XQV  C15  C  CR16  0   0.038  -36.8233  11.4147   2.0491
 XQV  C17  C  CR16  0  -0.186  -34.7570  12.6017   1.7704
 XQV  C21  C  CR6   0   0.085  -33.6910  13.8918   3.6201
 XQV  C22  C  CR16  0  -0.304  -32.3606  13.6354   3.2839
 XQV  C24  C  CR16  0  -0.260  -31.6344  15.5302   4.5764
 XQV  C26  C  CR16  0  -0.292  -33.9748  14.9795   4.4479
 XQV  C01  C  CH3   0  -0.657  -42.6992  11.5819  12.4238
 XQV  C02  C  CH2   0  -0.581  -41.2099  11.8774  12.4636
 XQV  C03  C  C     0   0.547  -40.5775  11.9549  11.0888
 XQV  C06  C  CR6   0   0.391  -38.5195  12.8825  10.0138
 XQV  C07  C  CR16  0  -0.371  -37.3861  13.6490  10.3076
 XQV  C08  C  CR16  0  -0.230  -36.4645  13.9093   9.3132
 XQV  C09  C  CR16  0  -0.347  -36.6236  13.4303   8.0200
 XQV  C12  C  CR5   0   0.566  -37.3057  12.1918   5.3190
 XQV  C16  C  CR16  0  -0.389  -35.7816  11.7878   1.2543
 XQV  C18  C  CR6   0  -0.108  -34.7654  13.0429   3.0754
 XQV  C19  C  CR56  0   0.605  -35.8547  12.6359   3.8772
 XQV  C23  C  CR16  0  -0.240  -31.3412  14.4487   3.7568
 XQV  C25  C  CR16  0  -0.240  -32.9545  15.7918   4.9196
 XQV  C27  C  CR16  0  -0.454  -38.6968  12.3954   8.7240
 XQV  N05  N  NH1   0  -0.750  -39.4111  12.6556  11.0656
 XQV  N11  N  NH1   0  -0.809  -38.0183  12.1231   6.4753
 XQV  N13  N  N     0  -0.348  -37.7620  11.5566   4.2448
 XQV  N14  N  N     0  -0.368  -36.8287  11.8458   3.3283
 XQV  N20  N  N     0  -0.544  -36.1551  12.8580   5.1529
 XQV  O04  O  O     0  -0.462  -41.0661  11.4162  10.1129
 XQV  H1   H  HCR6  0   0.318  -37.6520  10.7974   1.7372
 XQV  H2   H  HCR6  0   0.275  -33.9508  12.9024   1.1142
 XQV  H3   H  HCR6  0   0.256  -32.1173  12.7846   2.6592
 XQV  H4   H  HCR6  0   0.258  -30.8391  16.1639   4.9468
 XQV  H5   H  HCR6  0   0.252  -34.9986  15.2024   4.7158
 XQV  H6   H  HCH3  0   0.236  -43.0939  11.5320  13.4378
 XQV  H7   H  HCH3  0   0.229  -43.2485  12.3590  11.8924
 XQV  H8   H  HCH3  0   0.230  -42.9093  10.6296  11.9400
 XQV  H9   H  HCH2  0   0.276  -40.6878  11.0896  13.0168
 XQV  H10  H  HCH2  0   0.259  -41.0207  12.8006  13.0162
 XQV  H11  H  HCR6  0   0.263  -37.2329  14.0353  11.3079
 XQV  H12  H  HCR6  0   0.255  -35.5906  14.5039   9.5469
 XQV  H13  H  HCR6  0   0.285  -35.8856  13.6481   7.2657
 XQV  H14  H  HCR6  0   0.285  -35.7579  11.4597   0.2259
 XQV  H15  H  HCR6  0   0.258  -30.3153  14.2319   3.4890
 XQV  H16  H  HCR6  0   0.257  -33.1931  16.6351   5.5547
 XQV  H17  H  HCR6  0   0.287  -39.5647  11.8025   8.4799
 XQV  H18  H  HNH1  0   0.415  -39.1326  13.0682  11.9436
 XQV  H19  H  HNH1  0   0.411  -38.8671  11.5832   6.4021

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
 XQV  C16  C17  aromatic  1.407  0.020  1.407
 XQV  C16  C15  aromatic  1.362  0.020  1.362
 XQV  C17  C18  aromatic  1.378  0.020  1.378
 XQV  C15  N14  aromatic  1.350  0.020  1.350
 XQV  C18  C21  single    1.474  0.020  1.474
 XQV  C18  C19  aromatic  1.412  0.020  1.412
 XQV  N14  C19  aromatic  1.369  0.020  1.369
 XQV  N14  N13  aromatic  1.340  0.020  1.340
 XQV  C22  C21  aromatic  1.396  0.020  1.396
 XQV  C22  C23  aromatic  1.387  0.020  1.387
 XQV  C21  C26  aromatic  1.396  0.020  1.396
 XQV  C19  N20  aromatic  1.329  0.020  1.329
 XQV  C23  C24  aromatic  1.388  0.020  1.388
 XQV  N13  C12  aromatic  1.329  0.020  1.329
 XQV  C26  C25  aromatic  1.387  0.020  1.387
 XQV  C24  C25  aromatic  1.389  0.020  1.389
 XQV  N20  C12  aromatic  1.340  0.020  1.340
 XQV  C12  N11  single    1.360  0.020  1.360
 XQV  N11  C10  single    1.387  0.020  1.387
 XQV  C10  C09  aromatic  1.395  0.020  1.395
 XQV  C10  C27  aromatic  1.402  0.020  1.402
 XQV  C09  C08  aromatic  1.388  0.020  1.388
 XQV  C27  C06  aromatic  1.390  0.020  1.390
 XQV  C08  C07  aromatic  1.381  0.020  1.381
 XQV  C06  C07  aromatic  1.399  0.020  1.399
 XQV  C06  N05  single    1.397  0.020  1.397
 XQV  N05  C03  single    1.361  0.020  1.361
 XQV  O04  C03  double    1.217  0.020  1.217
 XQV  C03  C02  single    1.515  0.020  1.515
 XQV  C01  C02  single    1.519  0.020  1.519
 XQV  C15  H1   single    0.930  0.020  1.080
 XQV  C17  H2   single    0.930  0.020  1.080
 XQV  C22  H3   single    0.930  0.020  1.080
 XQV  C24  H4   single    0.930  0.020  1.080
 XQV  C26  H5   single    0.930  0.020  1.080
 XQV  C01  H6   single    0.970  0.020  1.090
 XQV  C01  H7   single    0.970  0.020  1.090
 XQV  C01  H8   single    0.970  0.020  1.090
 XQV  C02  H9   single    0.970  0.020  1.090
 XQV  C02  H10  single    0.970  0.020  1.090
 XQV  C07  H11  single    0.930  0.020  1.080
 XQV  C08  H12  single    0.930  0.020  1.080
 XQV  C09  H13  single    0.930  0.020  1.080
 XQV  C16  H14  single    0.930  0.020  1.080
 XQV  C23  H15  single    0.930  0.020  1.080
 XQV  C25  H16  single    0.930  0.020  1.080
 XQV  C27  H17  single    0.930  0.020  1.080
 XQV  N05  H18  single    0.860  0.020  1.020
 XQV  N11  H19  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
 XQV  N11  C10  C27  115.94  3.000
 XQV  C27  C10  C09  119.98  3.000
 XQV  N11  C10  C09  124.09  3.000
 XQV  H1   C15  N14  116.97  3.000
 XQV  H1   C15  C16  125.10  3.000
 XQV  N14  C15  C16  117.93  3.000
 XQV  H2   C17  C18  119.35  3.000
 XQV  H2   C17  C16  118.74  3.000
 XQV  C18  C17  C16  121.90  3.000
 XQV  C18  C21  C26  121.31  3.000
 XQV  C26  C21  C22  118.67  3.000
 XQV  C18  C21  C22  120.00  3.000
 XQV  H3   C22  C23  119.48  3.000
 XQV  H3   C22  C21  119.82  3.000
 XQV  C23  C22  C21  120.69  3.000
 XQV  H4   C24  C25  120.24  3.000
 XQV  H4   C24  C23  120.20  3.000
 XQV  C25  C24  C23  119.56  3.000
 XQV  H5   C26  C25  119.44  3.000
 XQV  H5   C26  C21  120.00  3.000
 XQV  C25  C26  C21  120.56  3.000
 XQV  H8   C01  H7   108.04  3.000
 XQV  H8   C01  H6   107.68  3.000
 XQV  H7   C01  H6   107.70  3.000
 XQV  H8   C01  C02  111.78  3.000
 XQV  H7   C01  C02  111.61  3.000
 XQV  H6   C01  C02  109.87  3.000
 XQV  H10  C02  H9   105.66  3.000
 XQV  H10  C02  C03  110.08  3.000
 XQV  H9   C02  C03  107.22  3.000
 XQV  H10  C02  C01  110.33  3.000
 XQV  H9   C02  C01  109.93  3.000
 XQV  C03  C02  C01  113.29  3.000
 XQV  O04  C03  N05  123.94  3.000
 XQV  O04  C03  C02  122.50  3.000
 XQV  N05  C03  C02  113.55  3.000
 XQV  N05  C06  C27  124.06  3.000
 XQV  N05  C06  C07  116.59  3.000
 XQV  C27  C06  C07  119.34  3.000
 XQV  H11  C07  C08  120.23  3.000
 XQV  H11  C07  C06  120.25  3.000
 XQV  C08  C07  C06  119.52  3.000
 XQV  H12  C08  C09  118.90  3.000
 XQV  H12  C08  C07  119.14  3.000
 XQV  C09  C08  C07  121.96  3.000
 XQV  H13  C09  C08  120.26  3.000
 XQV  H13  C09  C10  121.10  3.000
 XQV  C08  C09  C10  118.65  3.000
 XQV  N20  C12  N13  115.62  3.000
 XQV  N20  C12  N11  125.48  3.000
 XQV  N13  C12  N11  118.89  3.000
 XQV  H14  C16  C17  120.62  3.000
 XQV  H14  C16  C15  119.29  3.000
 XQV  C17  C16  C15  120.09  3.000
 XQV  C19  C18  C21  121.23  3.000
 XQV  C19  C18  C17  116.76  3.000
 XQV  C21  C18  C17  122.01  3.000
 XQV  N20  C19  N14  108.69  3.000
 XQV  N20  C19  C18  132.14  3.000
 XQV  N14  C19  C18  119.17  3.000
 XQV  H15  C23  C24  120.15  3.000
 XQV  H15  C23  C22  119.66  3.000
 XQV  C24  C23  C22  120.19  3.000
 XQV  H16  C25  C26  119.58  3.000
 XQV  H16  C25  C24  120.09  3.000
 XQV  C26  C25  C24  120.33  3.000
 XQV  H17  C27  C06  120.34  3.000
 XQV  H17  C27  C10  119.12  3.000
 XQV  C06  C27  C10  120.55  3.000
 XQV  H18  N05  C06  114.36  3.000
 XQV  H18  N05  C03  115.60  3.000
 XQV  C06  N05  C03  130.04  3.000
 XQV  H19  N11  C12  113.97  3.000
 XQV  H19  N11  C10  115.85  3.000
 XQV  C12  N11  C10  130.17  3.000
 XQV  N14  N13  C12  102.15  3.000
 XQV  N13  N14  C19  110.24  3.000
 XQV  N13  N14  C15  125.60  3.000
 XQV  C19  N14  C15  124.16  3.000
 XQV  C19  N20  C12  103.29  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
 XQV  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 XQV  CONST_02  C07  C06  C27  C10    0.00   0.0  0
 XQV  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 XQV  CONST_04  C18  C19  N14  C15    0.00   0.0  0
 XQV  CONST_05  N20  C19  N14  C15  180.00   0.0  0
 XQV  CONST_06  C12  N13  N14  C15  180.00   0.0  0
 XQV  CONST_07  N14  C15  C16  C17    0.00   0.0  0
 XQV  CONST_10  N14  C19  C18  C17    0.00   0.0  0
 XQV  CONST_11  N20  C19  C18  C17  180.00   0.0  0
 XQV  CONST_12  C16  C17  C18  C21  180.00   0.0  0
 XQV  CONST_13  N14  C19  C18  C21  180.00   0.0  0
 XQV  CONST_14  N20  C19  C18  C21    0.00   0.0  0
 XQV  CONST_15  C24  C23  C22  C21    0.00   0.0  0
 XQV  CONST_16  C24  C25  C26  C21    0.00   0.0  0
 XQV  CONST_18  C25  C26  C21  C22    0.00   0.0  0
 XQV  CONST_19  C25  C24  C23  C22    0.00   0.0  0
 XQV  CONST_21  C23  C22  C21  C26    0.00   0.0  0
 XQV  CONST_22  C23  C24  C25  C26    0.00   0.0  0
 XQV  CONST_23  C09  C10  C27  C06    0.00   0.0  0
 XQV  CONST_24  C09  C08  C07  C06    0.00   0.0  0
 XQV  CONST_25  C27  C10  C09  C08    0.00   0.0  0
 XQV  CONST_26  C27  C06  C07  C08    0.00   0.0  0
 XQV  CONST_27  C19  N14  N13  C12    0.00   0.0  0
 XQV  CONST_28  C18  C19  N20  C12  180.00   0.0  0
 XQV  CONST_29  N14  C19  N20  C12    0.00   0.0  0
 XQV  CONST_30  C19  C18  C17  C16    0.00   0.0  0
 XQV  CONST_31  C19  N14  C15  C16    0.00   0.0  0
 XQV  CONST_32  N13  N14  C15  C16  180.00   0.0  0
 XQV  CONST_33  C23  C22  C21  C18  180.00   0.0  0
 XQV  CONST_34  C25  C26  C21  C18  180.00   0.0  0
 XQV  CONST_35  N13  N14  C19  C18  180.00   0.0  0
 XQV  CONST_36  N13  C12  N20  C19    0.00   0.0  0
 XQV  CONST_37  N20  C19  N14  N13    0.00   0.0  0
 XQV  CONST_38  N20  C12  N13  N14    0.00   0.0  0
 XQV  CONST_39  N05  C06  C27  C10  180.00   0.0  0
 XQV  CONST_40  N11  C10  C27  C06  180.00   0.0  0
 XQV  CONST_41  N11  C10  C09  C08  180.00   0.0  0
 XQV  CONST_42  N05  C06  C07  C08  180.00   0.0  0
 XQV  CONST_43  N11  C12  N20  C19  180.00   0.0  0
 XQV  CONST_44  N14  N13  C12  N11  180.00   0.0  0
 XQV  CONST_45  H12  C08  C09  C10  180.00   0.0  0
 XQV  CONST_46  H2   C17  C16  C15  180.00   0.0  0
 XQV  CONST_47  H1   C15  C16  C17  180.00   0.0  0
 XQV  CONST_48  H15  C23  C22  C21  180.00   0.0  0
 XQV  CONST_49  H16  C25  C26  C21  180.00   0.0  0
 XQV  CONST_50  H5   C26  C21  C22  180.00   0.0  0
 XQV  CONST_51  H4   C24  C23  C22  180.00   0.0  0
 XQV  CONST_52  H3   C22  C23  C24  180.00   0.0  0
 XQV  CONST_53  H13  C09  C08  C07  180.00   0.0  0
 XQV  CONST_54  H17  C27  C06  C07  180.00   0.0  0
 XQV  CONST_55  H11  C07  C08  C09  180.00   0.0  0
 XQV  CONST_56  H14  C16  C17  C18  180.00   0.0  0
 XQV  CONST_57  C27  C06  N05  C03    0.00   0.0  0
 XQV  CONST_58  C07  C06  N05  C03  180.00   0.0  0
 XQV  CONST_59  H18  N05  C06  C07    0.00   0.0  0
 XQV  CONST_60  C06  N05  C03  C02  180.00   0.0  0
 XQV  CONST_61  O04  C03  N05  C06    0.00   0.0  0
 XQV  Var_01    N13  C12  N11  C10  178.49  30.0  3
 XQV  Var_02    C12  N11  C10  C09    0.38  30.0  3
 XQV  Var_03    N05  C03  C02  C01  158.26  30.0  1
 XQV  Var_04    H6   C01  C02  C03  179.62  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
 XQV  plan-1  C10  0.020
 XQV  plan-1  C06  0.020
 XQV  plan-1  C07  0.020
 XQV  plan-1  C08  0.020
 XQV  plan-1  C09  0.020
 XQV  plan-1  C27  0.020
 XQV  plan-1  N05  0.020
 XQV  plan-1  N11  0.020
 XQV  plan-1  H11  0.020
 XQV  plan-1  H12  0.020
 XQV  plan-1  H13  0.020
 XQV  plan-1  H17  0.020
 XQV  plan-2  C21  0.020
 XQV  plan-2  C22  0.020
 XQV  plan-2  C24  0.020
 XQV  plan-2  C26  0.020
 XQV  plan-2  C18  0.020
 XQV  plan-2  C23  0.020
 XQV  plan-2  C25  0.020
 XQV  plan-2  H3   0.020
 XQV  plan-2  H4   0.020
 XQV  plan-2  H5   0.020
 XQV  plan-2  H15  0.020
 XQV  plan-2  H16  0.020
 XQV  plan-3  C15  0.020
 XQV  plan-3  C17  0.020
 XQV  plan-3  C21  0.020
 XQV  plan-3  C12  0.020
 XQV  plan-3  C16  0.020
 XQV  plan-3  C18  0.020
 XQV  plan-3  C19  0.020
 XQV  plan-3  N11  0.020
 XQV  plan-3  N13  0.020
 XQV  plan-3  N14  0.020
 XQV  plan-3  N20  0.020
 XQV  plan-3  H1   0.020
 XQV  plan-3  H2   0.020
 XQV  plan-3  H14  0.020
 XQV  plan-4  C02  0.020
 XQV  plan-4  C03  0.020
 XQV  plan-4  C06  0.020
 XQV  plan-4  N05  0.020
 XQV  plan-4  O04  0.020
 XQV  plan-4  H18  0.020

