# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:35:46 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4
#
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
 OQM  OQM  2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide  ligand  48  31  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OQM
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
 OQM  C4   C  CR5   0   0.377  -4.5402  -0.1280   0.0770
 OQM  C14  C  C     0   0.574   1.7897  -1.1757  -0.5398
 OQM  C5   C  CR6   0  -0.095  -5.8247   0.5633   0.0004
 OQM  C6   C  CR16  0  -0.175  -6.7988   0.3775   0.9765
 OQM  C7   C  CR16  0  -0.313  -8.0014   1.0518   0.8564
 OQM  C8   C  CR16  0  -0.064  -8.1869   1.8890  -0.2338
 OQM  C9   C  CR16  0  -0.070  -6.1158   1.4286  -1.0537
 OQM  C10  C  CR6   0   0.438  -1.4508  -1.0243  -1.0222
 OQM  C12  C  CR6   0  -0.053  -0.6045  -1.8761  -0.3566
 OQM  C13  C  CH2   0  -0.747   0.7434  -2.2147  -0.9132
 OQM  N1   N  N     0  -0.462  -2.1754  -2.1462   1.4525
 OQM  N2   N  N     0  -0.516  -4.2061  -0.9268   1.1048
 OQM  C3   C  CR56  0   0.593  -2.9931  -1.3405   0.7845
 OQM  N3   N  N     0  -0.399  -7.2644   2.0766  -1.1721
 OQM  C2   C  CR6   0   0.263  -1.0096  -2.4053   0.9056
 OQM  N4   N  N     0  -0.307  -3.6254  -0.0060  -0.8708
 OQM  N5   N  N     0  -0.397  -2.6398  -0.7844  -0.4161
 OQM  O1   O  O     0  -0.444   1.4944  -0.0145  -0.3385
 OQM  N6   N  NH1   0  -0.753   3.0519  -1.6692  -0.4950
 OQM  C15  C  CR6   0   0.401   4.2565  -0.9973  -0.2791
 OQM  C16  C  CR16  0  -0.336   5.4194  -1.7738  -0.2924
 OQM  C17  C  CR16  0  -0.228   6.6555  -1.1929  -0.0939
 OQM  C18  C  CR16  0  -0.309   6.7686   0.1746   0.1247
 OQM  C19  C  CR6   0  -0.167   5.6153   0.9412   0.1383
 OQM  C20  C  CT    0   1.049   5.6718   2.4189   0.3765
 OQM  F1   F  F     0  -0.302   6.9213   2.8787   0.4796
 OQM  F2   F  F     0  -0.314   5.0838   3.1033  -0.6155
 OQM  F3   F  F     0  -0.315   5.0332   2.7629   1.5048
 OQM  C21  C  CR16  0  -0.346   4.3596   0.3727  -0.0590
 OQM  H1   H  HCR6  0   0.272  -6.6159  -0.2854   1.8117
 OQM  H2   H  HCH3  0   0.277  -2.0157  -0.5482  -3.0177
 OQM  H3   H  HCH3  0   0.281  -1.1966   0.7472  -2.1607
 OQM  H4   H  HCH3  0   0.267  -0.2682  -0.6221  -2.7619
 OQM  H5   H  HCR6  0   0.277  -8.7841   0.9322   1.5922
 OQM  H6   H  HCR6  0   0.271  -9.1180   2.4310  -0.3545
 OQM  H7   H  HCR6  0   0.267  -5.3806   1.6009  -1.8319
 OQM  H8   H  HCH2  0   0.330   0.7146  -2.2589  -2.0049
 OQM  H9   H  HCH2  0   0.305   1.0542  -3.2124  -0.6032
 OQM  H10  H  HCH3  0   0.261   0.8633  -2.8004   1.8844
 OQM  H11  H  HCH3  0   0.274  -0.5438  -3.5626   2.6301
 OQM  H12  H  HCH3  0   0.270   0.1363  -4.2103   1.1342
 OQM  H13  H  HNH1  0   0.425   3.1470  -2.6598  -0.6639
 OQM  H14  H  HCR6  0   0.284   5.3493  -2.8421  -0.4595
 OQM  H15  H  HCR6  0   0.274   7.5424  -1.8113  -0.1095
 OQM  H16  H  HCR6  0   0.272   7.7440   0.6127   0.2797
 OQM  H17  H  HCR6  0   0.299   3.4749   0.9887  -0.0420
 OQM  C11  C  CH3   0  -0.728  -1.2121  -0.3326  -2.3135
 OQM  C1   C  CH3   0  -0.763  -0.0889  -3.2932   1.6808

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
 OQM  C17  C18  aromatic  1.389  0.020  1.389
 OQM  C17  C16  aromatic  1.380  0.020  1.380
 OQM  C18  C19  aromatic  1.385  0.020  1.385
 OQM  F2   C20  single    1.341  0.020  1.341
 OQM  C16  C15  aromatic  1.398  0.020  1.398
 OQM  C19  C20  single    1.498  0.020  1.498
 OQM  C19  C21  aromatic  1.392  0.020  1.392
 OQM  C20  F1   single    1.335  0.020  1.335
 OQM  C20  F3   single    1.341  0.020  1.341
 OQM  C15  C21  aromatic  1.391  0.020  1.391
 OQM  C15  N6   single    1.396  0.020  1.396
 OQM  N6   C14  single    1.356  0.020  1.356
 OQM  C14  O1   double    1.215  0.020  1.215
 OQM  C14  C13  single    1.521  0.020  1.521
 OQM  C13  C12  single    1.497  0.020  1.497
 OQM  C1   C2   single    1.496  0.020  1.496
 OQM  C12  C2   aromatic  1.427  0.020  1.427
 OQM  C12  C10  aromatic  1.373  0.020  1.373
 OQM  C2   N1   aromatic  1.314  0.020  1.314
 OQM  C11  C10  single    1.484  0.020  1.484
 OQM  C10  N5   aromatic  1.356  0.020  1.356
 OQM  N1   C3   aromatic  1.328  0.020  1.328
 OQM  N5   C3   aromatic  1.369  0.020  1.369
 OQM  N5   N4   aromatic  1.336  0.020  1.336
 OQM  C3   N2   aromatic  1.321  0.020  1.321
 OQM  N4   C4   aromatic  1.323  0.020  1.323
 OQM  N2   C4   aromatic  1.344  0.020  1.344
 OQM  C4   C5   single    1.461  0.020  1.461
 OQM  C5   C9   aromatic  1.395  0.020  1.395
 OQM  C5   C6   aromatic  1.391  0.020  1.391
 OQM  C9   N3   aromatic  1.324  0.020  1.324
 OQM  C6   C7   aromatic  1.384  0.020  1.384
 OQM  N3   C8   aromatic  1.329  0.020  1.329
 OQM  C7   C8   aromatic  1.387  0.020  1.387
 OQM  C6   H1   single    0.930  0.020  1.080
 OQM  C11  H2   single    0.970  0.020  1.090
 OQM  C11  H3   single    0.970  0.020  1.090
 OQM  C11  H4   single    0.970  0.020  1.090
 OQM  C7   H5   single    0.930  0.020  1.080
 OQM  C8   H6   single    0.930  0.020  1.080
 OQM  C9   H7   single    0.930  0.020  1.080
 OQM  C13  H8   single    0.970  0.020  1.090
 OQM  C13  H9   single    0.970  0.020  1.090
 OQM  C1   H10  single    0.970  0.020  1.090
 OQM  C1   H11  single    0.970  0.020  1.090
 OQM  C1   H12  single    0.970  0.020  1.090
 OQM  N6   H13  single    0.860  0.020  1.020
 OQM  C16  H14  single    0.930  0.020  1.080
 OQM  C17  H15  single    0.930  0.020  1.080
 OQM  C18  H16  single    0.930  0.020  1.080
 OQM  C21  H17  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
 OQM  N4   C4   N2   115.52  3.000
 OQM  N2   C4   C5   122.69  3.000
 OQM  N4   C4   C5   121.80  3.000
 OQM  N6   C14  O1   124.66  3.000
 OQM  O1   C14  C13  121.76  3.000
 OQM  N6   C14  C13  113.56  3.000
 OQM  C9   C5   C6   117.84  3.000
 OQM  C6   C5   C4   121.04  3.000
 OQM  C9   C5   C4   121.12  3.000
 OQM  H1   C6   C7   120.82  3.000
 OQM  H1   C6   C5   120.34  3.000
 OQM  C7   C6   C5   118.84  3.000
 OQM  H5   C7   C8   120.32  3.000
 OQM  H5   C7   C6   121.09  3.000
 OQM  C8   C7   C6   118.59  3.000
 OQM  H6   C8   N3   116.55  3.000
 OQM  H6   C8   C7   120.28  3.000
 OQM  N3   C8   C7   123.18  3.000
 OQM  H7   C9   N3   116.50  3.000
 OQM  H7   C9   C5   119.97  3.000
 OQM  N3   C9   C5   123.53  3.000
 OQM  N5   C10  C12  115.69  3.000
 OQM  N5   C10  C11  116.59  3.000
 OQM  C12  C10  C11  127.72  3.000
 OQM  C2   C12  C13  120.03  3.000
 OQM  C2   C12  C10  118.93  3.000
 OQM  C13  C12  C10  121.00  3.000
 OQM  H9   C13  H8   104.75  3.000
 OQM  H9   C13  C12  110.98  3.000
 OQM  H8   C13  C12  110.90  3.000
 OQM  H9   C13  C14  111.06  3.000
 OQM  H8   C13  C14  106.91  3.000
 OQM  C12  C13  C14  111.94  3.000
 OQM  C2   N1   C3   117.17  3.000
 OQM  C3   N2   C4   103.24  3.000
 OQM  N5   C3   N2   108.80  3.000
 OQM  N2   C3   N1   129.30  3.000
 OQM  N5   C3   N1   121.90  3.000
 OQM  C9   N3   C8   118.03  3.000
 OQM  C1   C2   N1   116.59  3.000
 OQM  N1   C2   C12  123.16  3.000
 OQM  C1   C2   C12  120.25  3.000
 OQM  N5   N4   C4   102.28  3.000
 OQM  N4   N5   C3   110.16  3.000
 OQM  N4   N5   C10  126.72  3.000
 OQM  C3   N5   C10  123.11  3.000
 OQM  H13  N6   C15  114.64  3.000
 OQM  H13  N6   C14  116.06  3.000
 OQM  C15  N6   C14  129.28  3.000
 OQM  C21  C15  C16  119.12  3.000
 OQM  C21  C15  N6   124.21  3.000
 OQM  C16  C15  N6   116.67  3.000
 OQM  H14  C16  C17  119.68  3.000
 OQM  H14  C16  C15  119.68  3.000
 OQM  C17  C16  C15  120.64  3.000
 OQM  H15  C17  C18  119.89  3.000
 OQM  H15  C17  C16  119.46  3.000
 OQM  C18  C17  C16  120.65  3.000
 OQM  H16  C18  C19  121.72  3.000
 OQM  H16  C18  C17  119.68  3.000
 OQM  C19  C18  C17  118.59  3.000
 OQM  C21  C19  C20  117.35  3.000
 OQM  C21  C19  C18  121.57  3.000
 OQM  C20  C19  C18  121.08  3.000
 OQM  F3   C20  F2   106.42  3.000
 OQM  F3   C20  F1   106.99  3.000
 OQM  F2   C20  F1   106.96  3.000
 OQM  F3   C20  C19  111.64  3.000
 OQM  F1   C20  C19  112.78  3.000
 OQM  F2   C20  C19  111.67  3.000
 OQM  H17  C21  C19  120.30  3.000
 OQM  H17  C21  C15  120.28  3.000
 OQM  C19  C21  C15  119.42  3.000
 OQM  H4   C11  H3   108.05  3.000
 OQM  H4   C11  H2   108.77  3.000
 OQM  H3   C11  H2   107.26  3.000
 OQM  H4   C11  C10  112.05  3.000
 OQM  H3   C11  C10  109.98  3.000
 OQM  H2   C11  C10  110.57  3.000
 OQM  H12  C1   H11  108.41  3.000
 OQM  H12  C1   H10  107.03  3.000
 OQM  H11  C1   H10  108.32  3.000
 OQM  H12  C1   C2   111.49  3.000
 OQM  H11  C1   C2   110.01  3.000
 OQM  H10  C1   C2   111.45  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
 OQM  CONST_01  C10  N5   N4   C4   180.00   0.0  0
 OQM  CONST_02  C3   N5   N4   C4     0.00   0.0  0
 OQM  CONST_03  N1   C3   N2   C4   180.00   0.0  0
 OQM  CONST_04  N5   C3   N2   C4     0.00   0.0  0
 OQM  CONST_05  N3   C9   C5   C4   180.00   0.0  0
 OQM  CONST_06  C7   C6   C5   C4   180.00   0.0  0
 OQM  CONST_07  N5   N4   C4   C5   180.00   0.0  0
 OQM  CONST_08  C3   N2   C4   C5   180.00   0.0  0
 OQM  CONST_09  C8   N3   C9   C5     0.00   0.0  0
 OQM  CONST_10  C8   C7   C6   C5     0.00   0.0  0
 OQM  CONST_11  N4   C4   C5   C6   180.00   0.0  0
 OQM  CONST_12  N2   C4   C5   C6     0.00   0.0  0
 OQM  CONST_13  N3   C9   C5   C6     0.00   0.0  0
 OQM  CONST_14  N3   C8   C7   C6     0.00   0.0  0
 OQM  CONST_15  C9   C5   C6   C7     0.00   0.0  0
 OQM  CONST_16  C9   N3   C8   C7     0.00   0.0  0
 OQM  CONST_17  N4   C4   C5   C9     0.00   0.0  0
 OQM  CONST_18  N2   C4   C5   C9   180.00   0.0  0
 OQM  CONST_19  N1   C2   C12  C10    0.00   0.0  0
 OQM  CONST_20  N1   C3   N5   C10    0.00   0.0  0
 OQM  CONST_21  N2   C3   N5   C10  180.00   0.0  0
 OQM  CONST_22  C3   N1   C2   C12    0.00   0.0  0
 OQM  CONST_23  C3   N5   C10  C12    0.00   0.0  0
 OQM  CONST_24  N4   N5   C10  C12  180.00   0.0  0
 OQM  CONST_25  N4   N5   C3   N1   180.00   0.0  0
 OQM  CONST_26  C2   N1   C3   N2   180.00   0.0  0
 OQM  CONST_27  N4   N5   C3   N2     0.00   0.0  0
 OQM  CONST_28  N5   N4   C4   N2     0.00   0.0  0
 OQM  CONST_29  N4   C4   N2   C3     0.00   0.0  0
 OQM  CONST_30  N5   C10  C12  C2     0.00   0.0  0
 OQM  CONST_31  N5   C3   N1   C2     0.00   0.0  0
 OQM  CONST_32  C18  C17  C16  C15    0.00   0.0  0
 OQM  CONST_33  C18  C19  C21  C15    0.00   0.0  0
 OQM  CONST_34  C19  C18  C17  C16    0.00   0.0  0
 OQM  CONST_35  C19  C21  C15  C16    0.00   0.0  0
 OQM  CONST_36  C21  C19  C18  C17    0.00   0.0  0
 OQM  CONST_37  C21  C15  C16  C17    0.00   0.0  0
 OQM  CONST_38  C2   C12  C10  C11  180.00   0.0  0
 OQM  CONST_39  C3   N5   C10  C11  180.00   0.0  0
 OQM  CONST_40  N4   N5   C10  C11    0.00   0.0  0
 OQM  CONST_41  C1   C2   C12  C10  180.00   0.0  0
 OQM  CONST_42  N1   C2   C12  C13  180.00   0.0  0
 OQM  CONST_43  N5   C10  C12  C13  180.00   0.0  0
 OQM  CONST_44  C1   C2   N1   C3   180.00   0.0  0
 OQM  CONST_45  C17  C16  C15  N6   180.00   0.0  0
 OQM  CONST_46  C19  C21  C15  N6   180.00   0.0  0
 OQM  CONST_47  C20  C19  C21  C15  180.00   0.0  0
 OQM  CONST_48  C20  C19  C18  C17  180.00   0.0  0
 OQM  CONST_49  H7   C9   C5   C4     0.00   0.0  0
 OQM  CONST_50  H1   C6   C5   C4     0.00   0.0  0
 OQM  CONST_51  H5   C7   C6   C5   180.00   0.0  0
 OQM  CONST_52  H6   C8   C7   C6   180.00   0.0  0
 OQM  CONST_53  H15  C17  C16  C15  180.00   0.0  0
 OQM  CONST_54  H16  C18  C17  C16  180.00   0.0  0
 OQM  CONST_55  H17  C21  C15  C16  180.00   0.0  0
 OQM  CONST_56  H14  C16  C17  C18  180.00   0.0  0
 OQM  CONST_57  C16  C15  N6   C14  180.00   0.0  0
 OQM  CONST_58  C21  C15  N6   C14    0.00   0.0  0
 OQM  CONST_59  H13  N6   C15  C16    0.00   0.0  0
 OQM  CONST_60  C15  N6   C14  C13  180.00   0.0  0
 OQM  CONST_61  C15  N6   C14  O1     0.00   0.0  0
 OQM  Var_01    C2   C12  C13  C14  -93.18  30.0  2
 OQM  Var_02    F2   C20  C19  C18  124.41  30.0  2
 OQM  Var_03    H10  C1   C2   C12   57.31  30.0  2
 OQM  Var_04    H2   C11  C10  C12  125.50  30.0  2
 OQM  Var_05    N6   C14  C13  C12  153.17  30.0  1

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
 OQM  plan-1  C4   0.020
 OQM  plan-1  C5   0.020
 OQM  plan-1  C6   0.020
 OQM  plan-1  C7   0.020
 OQM  plan-1  C8   0.020
 OQM  plan-1  C9   0.020
 OQM  plan-1  N3   0.020
 OQM  plan-1  H1   0.020
 OQM  plan-1  H5   0.020
 OQM  plan-1  H6   0.020
 OQM  plan-1  H7   0.020
 OQM  plan-2  N6   0.020
 OQM  plan-2  C15  0.020
 OQM  plan-2  C16  0.020
 OQM  plan-2  C17  0.020
 OQM  plan-2  C18  0.020
 OQM  plan-2  C19  0.020
 OQM  plan-2  C20  0.020
 OQM  plan-2  C21  0.020
 OQM  plan-2  H14  0.020
 OQM  plan-2  H15  0.020
 OQM  plan-2  H16  0.020
 OQM  plan-2  H17  0.020
 OQM  plan-3  C4   0.020
 OQM  plan-3  C5   0.020
 OQM  plan-3  C10  0.020
 OQM  plan-3  C12  0.020
 OQM  plan-3  C13  0.020
 OQM  plan-3  N1   0.020
 OQM  plan-3  N2   0.020
 OQM  plan-3  C3   0.020
 OQM  plan-3  C2   0.020
 OQM  plan-3  N4   0.020
 OQM  plan-3  N5   0.020
 OQM  plan-3  C11  0.020
 OQM  plan-3  C1   0.020
 OQM  plan-4  C14  0.020
 OQM  plan-4  C13  0.020
 OQM  plan-4  O1   0.020
 OQM  plan-4  N6   0.020
 OQM  plan-4  C15  0.020
 OQM  plan-4  H13  0.020

