# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 22:24:50 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n3nc(nc3n1)C(F)(F)F
#
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
 2V6  2V6  N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine  ligand  34  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2V6
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
 2V6  F8   F  F     0  -0.286  -3.9095  -0.7512  -2.1979
 2V6  C5   C  CR6   0   0.581  -2.9502  -0.7321  -1.2762
 2V6  C6   C  CR16  0  -0.494  -1.7869  -1.4096  -1.5701
 2V6  C4   C  CR6   0  -0.618  -3.1375  -0.0371  -0.0857
 2V6  C7   C  CT    0   1.072  -4.3724   0.7260   0.2855
 2V6  F3   F  F     0  -0.308  -4.9541   0.2114   1.3777
 2V6  F2   F  F     0  -0.307  -4.0894   2.0052   0.5648
 2V6  F1   F  F     0  -0.290  -5.2949   0.7367  -0.6733
 2V6  C3   C  CR6   0   0.613  -2.0740  -0.0918   0.8131
 2V6  F7   F  F     0  -0.293  -2.2077   0.5320   1.9845
 2V6  C2   C  CR16  0  -0.455  -0.9029  -0.7686   0.5778
 2V6  C1   C  CR6   0   0.403  -0.7521  -1.4236  -0.6418
 2V6  N1   N  NH1   0  -0.771   0.3922  -2.1493  -0.9535
 2V6  C8   C  CR6   0   0.688   1.6170  -2.0335  -0.3753
 2V6  C9   C  CR16  0  -0.450   2.4273  -3.0909  -0.0515
 2V6  C10  C  CR6   0   0.275   3.7091  -2.8635   0.4924
 2V6  C13  C  CH3   0  -0.735   4.5750  -4.0331   0.8237
 2V6  N2   N  N     0  -0.422   2.1479  -0.7997  -0.1512
 2V6  C11  C  CR56  0   0.605   3.4011  -0.6365   0.3981
 2V6  N3   N  N     0  -0.468   4.1826  -1.6567   0.7277
 2V6  N5   N  N     0  -0.268   1.6068   0.3862  -0.4469
 2V6  C12  C  CR5   0   0.107   2.5480   1.2046  -0.0402
 2V6  N4   N  N     0  -0.493   3.6506   0.6604   0.4786
 2V6  C14  C  CT    0   1.069   2.4014   2.6854  -0.1748
 2V6  F6   F  F     0  -0.297   1.1881   3.0189  -0.6020
 2V6  F4   F  F     0  -0.305   2.6128   3.2924   0.9940
 2V6  F5   F  F     0  -0.308   3.2928   3.1736  -1.0417
 2V6  H1   H  HCR6  0   0.310  -1.6902  -1.9161  -2.5216
 2V6  H2   H  HCR6  0   0.310  -0.1487  -0.7975   1.3516
 2V6  H3   H  HNH1  0   0.436   0.2442  -3.0090  -1.4628
 2V6  H4   H  HCR6  0   0.307   2.0651  -4.0985  -0.1965
 2V6  H5   H  HCH3  0   0.263   5.4324  -3.7265   1.4175
 2V6  H6   H  HCH3  0   0.264   4.0156  -4.7929   1.3684
 2V6  H7   H  HCH3  0   0.271   4.9387  -4.4984  -0.0945

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
 2V6  C13  C10  single    1.492  0.020  1.492
 2V6  C10  N3   aromatic  1.318  0.020  1.318
 2V6  C10  C9   aromatic  1.411  0.020  1.411
 2V6  N3   C11  aromatic  1.327  0.020  1.327
 2V6  C9   C8   aromatic  1.371  0.020  1.371
 2V6  C11  N4   aromatic  1.323  0.020  1.323
 2V6  C11  N2   aromatic  1.378  0.020  1.378
 2V6  N4   C12  aromatic  1.334  0.020  1.334
 2V6  F7   C3   single    1.334  0.020  1.334
 2V6  N2   C8   aromatic  1.362  0.020  1.362
 2V6  N2   N5   aromatic  1.337  0.020  1.337
 2V6  C8   N1   single    1.359  0.020  1.359
 2V6  C2   C3   aromatic  1.373  0.020  1.373
 2V6  C2   C1   aromatic  1.393  0.020  1.393
 2V6  C12  N5   aromatic  1.312  0.020  1.312
 2V6  C12  C14  single    1.494  0.020  1.494
 2V6  C3   C4   aromatic  1.394  0.020  1.394
 2V6  F2   C7   single    1.340  0.020  1.340
 2V6  F6   C14  single    1.329  0.020  1.329
 2V6  F5   C14  single    1.336  0.020  1.336
 2V6  N1   C1   single    1.390  0.020  1.390
 2V6  C1   C6   aromatic  1.390  0.020  1.390
 2V6  C14  F4   single    1.334  0.020  1.334
 2V6  C4   C7   single    1.498  0.020  1.498
 2V6  C4   C5   aromatic  1.391  0.020  1.391
 2V6  C7   F3   single    1.340  0.020  1.340
 2V6  C7   F1   single    1.331  0.020  1.331
 2V6  C6   C5   aromatic  1.378  0.020  1.378
 2V6  C5   F8   single    1.330  0.020  1.330
 2V6  C6   H1   single    0.930  0.020  1.080
 2V6  C2   H2   single    0.930  0.020  1.080
 2V6  N1   H3   single    0.860  0.020  1.020
 2V6  C9   H4   single    0.930  0.020  1.080
 2V6  C13  H5   single    0.970  0.020  1.090
 2V6  C13  H6   single    0.970  0.020  1.090
 2V6  C13  H7   single    0.970  0.020  1.090

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
 2V6  C4   C5   C6   122.81  3.000
 2V6  C6   C5   F8   116.99  3.000
 2V6  C4   C5   F8   120.19  3.000
 2V6  H1   C6   C1   121.06  3.000
 2V6  H1   C6   C5   119.54  3.000
 2V6  C1   C6   C5   119.40  3.000
 2V6  C3   C4   C7   119.29  3.000
 2V6  C7   C4   C5   125.27  3.000
 2V6  C3   C4   C5   115.44  3.000
 2V6  F1   C7   F2   106.80  3.000
 2V6  F1   C7   F3   106.82  3.000
 2V6  F2   C7   F3   106.76  3.000
 2V6  F1   C7   C4   113.39  3.000
 2V6  F3   C7   C4   111.35  3.000
 2V6  F2   C7   C4   111.34  3.000
 2V6  C2   C3   F7   117.81  3.000
 2V6  C2   C3   C4   124.05  3.000
 2V6  F7   C3   C4   118.14  3.000
 2V6  H2   C2   C1   122.61  3.000
 2V6  H2   C2   C3   119.06  3.000
 2V6  C1   C2   C3   118.31  3.000
 2V6  N1   C1   C2   122.07  3.000
 2V6  N1   C1   C6   117.91  3.000
 2V6  C2   C1   C6   119.97  3.000
 2V6  H3   N1   C8   114.77  3.000
 2V6  H3   N1   C1   115.89  3.000
 2V6  C8   N1   C1   126.99  3.000
 2V6  N2   C8   C9   115.44  3.000
 2V6  N2   C8   N1   119.90  3.000
 2V6  C9   C8   N1   124.56  3.000
 2V6  H4   C9   C10  120.43  3.000
 2V6  H4   C9   C8   119.31  3.000
 2V6  C10  C9   C8   120.25  3.000
 2V6  N3   C10  C13  118.01  3.000
 2V6  N3   C10  C9   122.88  3.000
 2V6  C13  C10  C9   119.10  3.000
 2V6  H7   C13  H6   107.12  3.000
 2V6  H7   C13  H5   108.47  3.000
 2V6  H6   C13  H5   109.19  3.000
 2V6  H7   C13  C10  109.91  3.000
 2V6  H6   C13  C10  111.08  3.000
 2V6  H5   C13  C10  110.96  3.000
 2V6  N5   N2   C11  110.56  3.000
 2V6  N5   N2   C8   127.57  3.000
 2V6  C11  N2   C8   121.84  3.000
 2V6  N4   C11  N3   128.87  3.000
 2V6  N4   C11  N2   108.17  3.000
 2V6  N3   C11  N2   122.93  3.000
 2V6  C11  N3   C10  116.63  3.000
 2V6  C12  N5   N2   101.22  3.000
 2V6  C14  C12  N4   121.35  3.000
 2V6  C14  C12  N5   121.33  3.000
 2V6  N4   C12  N5   117.31  3.000
 2V6  C12  N4   C11  102.73  3.000
 2V6  F5   C14  F4   107.25  3.000
 2V6  F4   C14  F6   108.19  3.000
 2V6  F5   C14  F6   107.99  3.000
 2V6  F4   C14  C12  110.89  3.000
 2V6  F5   C14  C12  110.81  3.000
 2V6  F6   C14  C12  111.55  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
 2V6  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 2V6  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 2V6  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 2V6  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 2V6  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 2V6  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 2V6  CONST_07  N3   C10  C9   C8      0.00   0.0  0
 2V6  CONST_08  N3   C11  N2   C8      0.00   0.0  0
 2V6  CONST_09  N4   C11  N2   C8    180.00   0.0  0
 2V6  CONST_10  C12  N5   N2   C8    180.00   0.0  0
 2V6  CONST_11  C11  N3   C10  C9      0.00   0.0  0
 2V6  CONST_12  C11  N2   C8   C9      0.00   0.0  0
 2V6  CONST_13  N5   N2   C8   C9    180.00   0.0  0
 2V6  CONST_14  N4   C11  N3   C10   180.00   0.0  0
 2V6  CONST_15  N2   C11  N3   C10     0.00   0.0  0
 2V6  CONST_16  N2   C8   C9   C10     0.00   0.0  0
 2V6  CONST_17  C12  N4   C11  N2      0.00   0.0  0
 2V6  CONST_18  N4   C12  N5   N2      0.00   0.0  0
 2V6  CONST_19  N5   C12  N4   C11     0.00   0.0  0
 2V6  CONST_20  C12  N5   N2   C11     0.00   0.0  0
 2V6  CONST_21  C12  N4   C11  N3    180.00   0.0  0
 2V6  CONST_22  N5   N2   C11  N3    180.00   0.0  0
 2V6  CONST_23  N4   C11  N2   N5      0.00   0.0  0
 2V6  CONST_24  C3   C4   C5   F8    180.00   0.0  0
 2V6  CONST_25  C1   C6   C5   F8    180.00   0.0  0
 2V6  CONST_26  F7   C3   C4   C5    180.00   0.0  0
 2V6  CONST_27  N1   C1   C6   C5    180.00   0.0  0
 2V6  CONST_28  C7   C4   C5   C6    180.00   0.0  0
 2V6  CONST_29  C2   C3   C4   C7    180.00   0.0  0
 2V6  CONST_30  N1   C1   C2   C3    180.00   0.0  0
 2V6  CONST_31  C1   C2   C3   F7    180.00   0.0  0
 2V6  CONST_32  C10  C9   C8   N1    180.00   0.0  0
 2V6  CONST_33  C11  N2   C8   N1    180.00   0.0  0
 2V6  CONST_34  N5   N2   C8   N1      0.00   0.0  0
 2V6  CONST_35  C13  C10  C9   C8    180.00   0.0  0
 2V6  CONST_36  C11  N3   C10  C13   180.00   0.0  0
 2V6  CONST_37  C14  C12  N5   N2    180.00   0.0  0
 2V6  CONST_38  C14  C12  N4   C11   180.00   0.0  0
 2V6  CONST_39  H2   C2   C1   C6    180.00   0.0  0
 2V6  CONST_40  H1   C6   C5   C4    180.00   0.0  0
 2V6  CONST_41  H4   C9   C8   N2    180.00   0.0  0
 2V6  Var_01    C8   N1   C1   C6    162.24  30.0  3
 2V6  Var_02    C9   C8   N1   C1    138.77  30.0  3
 2V6  Var_03    F2   C7   C4   C5   -123.25  30.0  2
 2V6  Var_04    F6   C14  C12  N5      6.67  30.0  2
 2V6  Var_05    H5   C13  C10  C9   -168.17  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
 2V6  plan-1  F8   0.020
 2V6  plan-1  C5   0.020
 2V6  plan-1  C6   0.020
 2V6  plan-1  C4   0.020
 2V6  plan-1  C7   0.020
 2V6  plan-1  C3   0.020
 2V6  plan-1  F7   0.020
 2V6  plan-1  C2   0.020
 2V6  plan-1  C1   0.020
 2V6  plan-1  N1   0.020
 2V6  plan-1  H1   0.020
 2V6  plan-1  H2   0.020
 2V6  plan-2  N1   0.020
 2V6  plan-2  C8   0.020
 2V6  plan-2  C9   0.020
 2V6  plan-2  C10  0.020
 2V6  plan-2  C13  0.020
 2V6  plan-2  N2   0.020
 2V6  plan-2  C11  0.020
 2V6  plan-2  N3   0.020
 2V6  plan-2  N5   0.020
 2V6  plan-2  C12  0.020
 2V6  plan-2  N4   0.020
 2V6  plan-2  C14  0.020
 2V6  plan-2  H4   0.020

