# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:39:49 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)c1nnc2n1cccc2C(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
 PWG  PWG  3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine  ligand  20  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PWG
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
 PWG  N1  N  N     0  -0.336   0.0164   1.5146   0.0231
 PWG  C4  C  CR16  0   0.055   0.9014  -1.8687   0.2035
 PWG  C5  C  CR56  0   0.516  -0.2710   0.2328   0.0558
 PWG  C6  C  CR5   0   0.281   1.8753   0.4386   0.1726
 PWG  C7  C  CH1   0   0.526   3.3253   0.1221   0.2989
 PWG  N   N  N     0  -0.574   0.8869  -0.5007   0.1539
 PWG  C1  C  CR6   0  -0.335  -1.5117  -0.4518   0.0082
 PWG  C2  C  CR16  0  -0.167  -1.5039  -1.8100   0.0627
 PWG  C3  C  CR16  0  -0.368  -0.2788  -2.5241   0.1631
 PWG  F   F  F     0  -0.295  -3.8513  -0.4147  -0.1347
 PWG  F1  F  F     0  -0.306  -2.8986   1.1914   0.9348
 PWG  F2  F  F     0  -0.338   3.6916  -0.7113  -0.7156
 PWG  F3  F  F     0  -0.319   4.0321   1.2623   0.1763
 PWG  F4  F  F     0  -0.306  -2.7688   1.1032  -1.2095
 PWG  N2  N  N     0  -0.285   1.3501   1.6255   0.0976
 PWG  H1  H  HCR6  0   0.333   1.8572  -2.3636   0.2765
 PWG  H2  H  HCH1  0   0.237   3.5829  -0.3610   1.2427
 PWG  H3  H  HCR6  0   0.303  -2.4249  -2.3745   0.0292
 PWG  H4  H  HCR6  0   0.307  -0.2847  -3.6023   0.2037
 PWG  C   C  CT    0   1.073  -2.7642   0.3558  -0.1005

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
 PWG  F2  C7  single    1.363  0.020  1.363
 PWG  C4  C3  aromatic  1.351  0.020  1.351
 PWG  C4  N   aromatic  1.369  0.020  1.369
 PWG  C3  C2  aromatic  1.422  0.020  1.422
 PWG  C7  F3  single    1.347  0.020  1.347
 PWG  C7  C6  single    1.489  0.020  1.489
 PWG  N   C6  aromatic  1.364  0.020  1.364
 PWG  N   C5  aromatic  1.374  0.020  1.374
 PWG  C6  N2  aromatic  1.300  0.020  1.300
 PWG  C2  C1  aromatic  1.359  0.020  1.359
 PWG  C5  C1  aromatic  1.418  0.020  1.418
 PWG  C5  N1  aromatic  1.314  0.020  1.314
 PWG  C1  C   single    1.494  0.020  1.494
 PWG  N2  N1  aromatic  1.340  0.020  1.340
 PWG  F1  C   single    1.337  0.020  1.337
 PWG  C   F   single    1.333  0.020  1.333
 PWG  C   F4  single    1.337  0.020  1.337
 PWG  C4  H1  single    0.930  0.020  1.080
 PWG  C7  H2  single    0.970  0.020  1.090
 PWG  C2  H3  single    0.930  0.020  1.080
 PWG  C3  H4  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
 PWG  N2  N1  C5  107.28  3.000
 PWG  H1  C4  C3  123.61  3.000
 PWG  H1  C4  N   118.06  3.000
 PWG  C3  C4  N   118.33  3.000
 PWG  C1  C5  N   118.81  3.000
 PWG  C1  C5  N1  131.43  3.000
 PWG  N   C5  N1  109.76  3.000
 PWG  N2  C6  N   109.59  3.000
 PWG  N2  C6  C7  126.31  3.000
 PWG  N   C6  C7  124.08  3.000
 PWG  H2  C7  F3  109.24  3.000
 PWG  H2  C7  F2  108.04  3.000
 PWG  F3  C7  F2  107.98  3.000
 PWG  H2  C7  C6  113.41  3.000
 PWG  F3  C7  C6  108.85  3.000
 PWG  F2  C7  C6  109.17  3.000
 PWG  C6  N   C5  104.12  3.000
 PWG  C5  N   C4  123.02  3.000
 PWG  C6  N   C4  132.85  3.000
 PWG  C2  C1  C   123.21  3.000
 PWG  C   C1  C5  118.35  3.000
 PWG  C2  C1  C5  118.43  3.000
 PWG  H3  C2  C3  118.30  3.000
 PWG  H3  C2  C1  121.05  3.000
 PWG  C3  C2  C1  120.64  3.000
 PWG  H4  C3  C2  119.99  3.000
 PWG  H4  C3  C4  119.25  3.000
 PWG  C2  C3  C4  120.76  3.000
 PWG  C6  N2  N1  109.24  3.000
 PWG  F4  C   F1  107.01  3.000
 PWG  F4  C   F   107.40  3.000
 PWG  F1  C   F   107.40  3.000
 PWG  F4  C   C1  111.42  3.000
 PWG  F   C   C1  111.90  3.000
 PWG  F1  C   C1  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
 PWG  CONST_01  C4  N   C5  N1  180.00   0.0  0
 PWG  CONST_02  C6  N   C5  N1    0.00   0.0  0
 PWG  CONST_03  C2  C1  C5  N1  180.00   0.0  0
 PWG  CONST_04  N   C6  N2  N1    0.00   0.0  0
 PWG  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 PWG  CONST_06  N2  C6  N   C4  180.00   0.0  0
 PWG  CONST_07  C1  C5  N   C4    0.00   0.0  0
 PWG  CONST_08  C3  C4  N   C5    0.00   0.0  0
 PWG  CONST_09  N2  C6  N   C5    0.00   0.0  0
 PWG  CONST_10  C3  C2  C1  C5    0.00   0.0  0
 PWG  CONST_11  C6  N2  N1  C5    0.00   0.0  0
 PWG  CONST_12  C3  C4  N   C6  180.00   0.0  0
 PWG  CONST_13  C1  C5  N   C6  180.00   0.0  0
 PWG  CONST_14  C2  C3  C4  N     0.00   0.0  0
 PWG  CONST_15  C2  C1  C5  N     0.00   0.0  0
 PWG  CONST_16  N2  N1  C5  N     0.00   0.0  0
 PWG  CONST_17  N2  N1  C5  C1  180.00   0.0  0
 PWG  CONST_18  C   C1  C5  N1    0.00   0.0  0
 PWG  CONST_19  C7  C6  N2  N1  180.00   0.0  0
 PWG  CONST_20  C7  C6  N   C4    0.00   0.0  0
 PWG  CONST_21  C7  C6  N   C5  180.00   0.0  0
 PWG  CONST_22  C   C1  C5  N   180.00   0.0  0
 PWG  CONST_23  C3  C2  C1  C   180.00   0.0  0
 PWG  CONST_24  H3  C2  C3  C4  180.00   0.0  0
 PWG  CONST_25  H1  C4  N   C5  180.00   0.0  0
 PWG  CONST_26  H4  C3  C4  N   180.00   0.0  0
 PWG  Var_01    F1  C   C1  C5  -59.69  30.0  2
 PWG  Var_02    F2  C7  C6  N    57.48  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
 PWG  plan-1  N1  0.020
 PWG  plan-1  C4  0.020
 PWG  plan-1  C5  0.020
 PWG  plan-1  C6  0.020
 PWG  plan-1  C7  0.020
 PWG  plan-1  N   0.020
 PWG  plan-1  C1  0.020
 PWG  plan-1  C2  0.020
 PWG  plan-1  C3  0.020
 PWG  plan-1  N2  0.020
 PWG  plan-1  H1  0.020
 PWG  plan-1  H3  0.020
 PWG  plan-1  H4  0.020
 PWG  plan-1  C   0.020

