# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 06:35:54 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1
#
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
 J5Z  J5Z  5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine  ligand  31  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J5Z
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
 J5Z  C1    C  CR16  0  -0.309   1.3879   1.2889   1.4750
 J5Z  N1    N  NH1   0  -0.765  -0.9156   1.3752   0.8321
 J5Z  C2    C  CR6   0   0.351   0.3864   0.9291   0.5796
 J5Z  N2    N  N     0  -0.417  -2.2557  -0.4808   0.2781
 J5Z  C3    C  CR16  0  -0.263   0.7136   0.1942  -0.5592
 J5Z  N3    N  N     0  -0.274  -1.4171  -1.4462   0.6867
 J5Z  C4    C  CR16  0  -0.269   2.0210  -0.1950  -0.7746
 J5Z  N4    N  N     0  -0.498  -3.3346  -2.3493  -0.0921
 J5Z  N5    N  N     0  -0.474  -4.4645  -0.3008  -0.5857
 J5Z  C8    C  CT    0   1.051   4.4214  -0.2909  -0.1394
 J5Z  C9    C  CR6   0  -0.209   3.0226   0.1588   0.1257
 J5Z  C10   C  CR16  0  -0.278   2.7002   0.9108   1.2468
 J5Z  C11   C  CR6   0   0.682  -2.0689   0.8640   0.3342
 J5Z  C12   C  CR16  0  -0.466  -3.1399   1.6272  -0.0691
 J5Z  C13   C  CR6   0   0.268  -4.3210   1.0084  -0.5188
 J5Z  C14   C  CH3   0  -0.733  -5.4582   1.8602  -0.9818
 J5Z  C15   C  CR56  0   0.589  -3.4321  -1.0333  -0.1806
 J5Z  C16   C  CR15  0   0.041  -2.1143  -2.5327   0.4326
 J5Z  F22   F  F     0  -0.303   5.2998   0.2079   0.7354
 J5Z  F23   F  F     0  -0.316   4.5334  -1.6279  -0.0830
 J5Z  F24   F  F     0  -0.315   4.8391   0.0682  -1.3630
 J5Z  H1    H  HCR6  0   0.282   1.1411   1.8650   2.3575
 J5Z  HN1   H  HNH1  0   0.427  -0.9937   2.3237   1.1698
 J5Z  H3    H  HCR6  0   0.282  -0.0389  -0.0599  -1.2931
 J5Z  H4    H  HCR6  0   0.279   2.2518  -0.7658  -1.6650
 J5Z  H10   H  HCR6  0   0.275   3.4563   1.2053   1.9611
 J5Z  H12   H  HCR6  0   0.297  -3.0548   2.7046  -0.0588
 J5Z  H14   H  HCH3  0   0.266  -5.2239   2.3047  -1.9510
 J5Z  H14A  H  HCH3  0   0.259  -6.3662   1.2715  -1.0870
 J5Z  H14B  H  HCH3  0   0.258  -5.6421   2.6806  -0.2889
 J5Z  H16   H  HCR5  0   0.280  -1.7084  -3.5100   0.6472

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
 J5Z  C10  C1    aromatic  1.385  0.020  1.385
 J5Z  C1   C2    aromatic  1.391  0.020  1.391
 J5Z  C1   H1    single    0.930  0.020  1.080
 J5Z  C2   N1    single    1.399  0.020  1.399
 J5Z  N1   C11   single    1.356  0.020  1.356
 J5Z  N1   HN1   single    0.890  0.020  1.040
 J5Z  C3   C2    aromatic  1.394  0.020  1.394
 J5Z  N3   N2    aromatic  1.342  0.020  1.342
 J5Z  C11  N2    aromatic  1.359  0.020  1.359
 J5Z  N2   C15   aromatic  1.378  0.020  1.378
 J5Z  C4   C3    aromatic  1.381  0.020  1.381
 J5Z  C3   H3    single    0.930  0.020  1.080
 J5Z  N3   C16   aromatic  1.316  0.020  1.316
 J5Z  C9   C4    aromatic  1.392  0.020  1.392
 J5Z  C4   H4    single    0.930  0.020  1.080
 J5Z  C16  N4    aromatic  1.341  0.020  1.341
 J5Z  N4   C15   aromatic  1.323  0.020  1.323
 J5Z  C15  N5    aromatic  1.329  0.020  1.329
 J5Z  C13  N5    aromatic  1.319  0.020  1.319
 J5Z  F23  C8    single    1.343  0.020  1.343
 J5Z  F22  C8    single    1.336  0.020  1.336
 J5Z  C8   C9    single    1.493  0.020  1.493
 J5Z  C8   F24   single    1.342  0.020  1.342
 J5Z  C9   C10   aromatic  1.388  0.020  1.388
 J5Z  C10  H10   single    0.930  0.020  1.080
 J5Z  C11  C12   aromatic  1.375  0.020  1.375
 J5Z  C12  C13   aromatic  1.407  0.020  1.407
 J5Z  C12  H12   single    0.930  0.020  1.080
 J5Z  C13  C14   single    1.494  0.020  1.494
 J5Z  C14  H14   single    0.970  0.020  1.090
 J5Z  C14  H14A  single    0.970  0.020  1.090
 J5Z  C14  H14B  single    0.970  0.020  1.090
 J5Z  C16  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
 J5Z  H1    C1   C10   119.72  3.000
 J5Z  H1    C1   C2    119.89  3.000
 J5Z  C10   C1   C2    120.38  3.000
 J5Z  HN1   N1   C11   114.27  3.000
 J5Z  HN1   N1   C2    115.58  3.000
 J5Z  C11   N1   C2    127.22  3.000
 J5Z  C3    C2   N1    122.26  3.000
 J5Z  C3    C2   C1    119.55  3.000
 J5Z  N1    C2   C1    118.13  3.000
 J5Z  C15   N2   C11   121.85  3.000
 J5Z  C15   N2   N3    110.25  3.000
 J5Z  C11   N2   N3    127.83  3.000
 J5Z  H3    C3   C4    119.12  3.000
 J5Z  H3    C3   C2    120.99  3.000
 J5Z  C4    C3   C2    119.88  3.000
 J5Z  C16   N3   N2    101.78  3.000
 J5Z  H4    C4   C9    120.82  3.000
 J5Z  H4    C4   C3    118.60  3.000
 J5Z  C9    C4   C3    120.57  3.000
 J5Z  C16   N4   C15   103.26  3.000
 J5Z  C15   N5   C13   116.56  3.000
 J5Z  F24   C8   F23   106.19  3.000
 J5Z  F24   C8   F22   107.00  3.000
 J5Z  F23   C8   F22   106.82  3.000
 J5Z  F24   C8   C9    111.89  3.000
 J5Z  F22   C8   C9    112.78  3.000
 J5Z  F23   C8   C9    111.75  3.000
 J5Z  C10   C9   C8    121.62  3.000
 J5Z  C10   C9   C4    119.52  3.000
 J5Z  C8    C9   C4    118.86  3.000
 J5Z  H10   C10  C9    121.26  3.000
 J5Z  H10   C10  C1    118.66  3.000
 J5Z  C9    C10  C1    120.08  3.000
 J5Z  C12   C11  N2    115.47  3.000
 J5Z  C12   C11  N1    124.10  3.000
 J5Z  N2    C11  N1    120.33  3.000
 J5Z  H12   C12  C13   120.49  3.000
 J5Z  H12   C12  C11   119.28  3.000
 J5Z  C13   C12  C11   120.22  3.000
 J5Z  C14   C13  C12   119.15  3.000
 J5Z  C14   C13  N5    117.86  3.000
 J5Z  C12   C13  N5    122.96  3.000
 J5Z  H14B  C14  H14A  109.16  3.000
 J5Z  H14B  C14  H14   107.11  3.000
 J5Z  H14A  C14  H14   108.29  3.000
 J5Z  H14B  C14  C13   111.14  3.000
 J5Z  H14A  C14  C13   110.91  3.000
 J5Z  H14   C14  C13   110.11  3.000
 J5Z  N5    C15  N4    128.76  3.000
 J5Z  N5    C15  N2    122.92  3.000
 J5Z  N4    C15  N2    108.28  3.000
 J5Z  H16   C16  N4    122.93  3.000
 J5Z  H16   C16  N3    120.65  3.000
 J5Z  N4    C16  N3    116.42  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
 J5Z  CONST_01  C4   C9   C10  C1      0.00   0.0  0
 J5Z  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 J5Z  CONST_03  C9   C10  C1   C2      0.00   0.0  0
 J5Z  CONST_04  C9   C4   C3   C2      0.00   0.0  0
 J5Z  CONST_05  N4   C16  N3   N2      0.00   0.0  0
 J5Z  CONST_06  C13  C12  C11  N2      0.00   0.0  0
 J5Z  CONST_07  C16  N4   C15  N2      0.00   0.0  0
 J5Z  CONST_08  C13  N5   C15  N2      0.00   0.0  0
 J5Z  CONST_09  C10  C1   C2   C3      0.00   0.0  0
 J5Z  CONST_10  C10  C9   C4   C3      0.00   0.0  0
 J5Z  CONST_11  C12  C11  N2   N3    180.00   0.0  0
 J5Z  CONST_12  N4   C15  N2   N3      0.00   0.0  0
 J5Z  CONST_13  N5   C15  N2   N3    180.00   0.0  0
 J5Z  CONST_14  C15  N4   C16  N3      0.00   0.0  0
 J5Z  CONST_15  C11  N2   C15  N4    180.00   0.0  0
 J5Z  CONST_16  C13  N5   C15  N4    180.00   0.0  0
 J5Z  CONST_17  C11  N2   C15  N5      0.00   0.0  0
 J5Z  CONST_18  C16  N4   C15  N5    180.00   0.0  0
 J5Z  CONST_19  C11  C12  C13  N5      0.00   0.0  0
 J5Z  CONST_20  C16  N3   N2   C11   180.00   0.0  0
 J5Z  CONST_21  C15  N2   C11  C12     0.00   0.0  0
 J5Z  CONST_22  C15  N5   C13  C12     0.00   0.0  0
 J5Z  CONST_23  C16  N3   N2   C15     0.00   0.0  0
 J5Z  CONST_24  C8   C9   C10  C1    180.00   0.0  0
 J5Z  CONST_25  C10  C1   C2   N1    180.00   0.0  0
 J5Z  CONST_26  C4   C3   C2   N1    180.00   0.0  0
 J5Z  CONST_27  N3   N2   C11  N1      0.00   0.0  0
 J5Z  CONST_28  C15  N2   C11  N1    180.00   0.0  0
 J5Z  CONST_29  C13  C12  C11  N1    180.00   0.0  0
 J5Z  CONST_30  C8   C9   C4   C3    180.00   0.0  0
 J5Z  CONST_31  C14  C13  C12  C11   180.00   0.0  0
 J5Z  CONST_32  C15  N5   C13  C14   180.00   0.0  0
 J5Z  CONST_33  H3   C3   C2   C1    180.00   0.0  0
 J5Z  CONST_34  H10  C10  C1   C2    180.00   0.0  0
 J5Z  CONST_35  H4   C4   C3   C2    180.00   0.0  0
 J5Z  CONST_36  H16  C16  N3   N2    180.00   0.0  0
 J5Z  CONST_37  H12  C12  C11  N2    180.00   0.0  0
 J5Z  CONST_38  H1   C1   C2   C3    180.00   0.0  0
 J5Z  Var_01    C11  N1   C2   C1   -160.28  30.0  2
 J5Z  Var_02    N2   C11  N1   C2     43.25  30.0  2
 J5Z  Var_03    F23  C8   C9   C4    -64.93  30.0  2
 J5Z  Var_04    H14  C14  C13  N5   -105.50  30.0  2

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
 J5Z  plan-1  C1   0.020
 J5Z  plan-1  N1   0.020
 J5Z  plan-1  C2   0.020
 J5Z  plan-1  C3   0.020
 J5Z  plan-1  C4   0.020
 J5Z  plan-1  C8   0.020
 J5Z  plan-1  C9   0.020
 J5Z  plan-1  C10  0.020
 J5Z  plan-1  H1   0.020
 J5Z  plan-1  H3   0.020
 J5Z  plan-1  H4   0.020
 J5Z  plan-1  H10  0.020
 J5Z  plan-2  N1   0.020
 J5Z  plan-2  N2   0.020
 J5Z  plan-2  N3   0.020
 J5Z  plan-2  N4   0.020
 J5Z  plan-2  N5   0.020
 J5Z  plan-2  C11  0.020
 J5Z  plan-2  C12  0.020
 J5Z  plan-2  C13  0.020
 J5Z  plan-2  C14  0.020
 J5Z  plan-2  C15  0.020
 J5Z  plan-2  C16  0.020
 J5Z  plan-2  H12  0.020
 J5Z  plan-2  H16  0.020

