# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:03:04 2021
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
#
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
 QR2  QR2  5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one  ligand  21  17  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QR2
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
 QR2  C01  C   CR6   0   0.029  26.4894  65.9839  72.0796
 QR2  C02  C   CR5   0   0.519  25.1673  66.5839  72.0707
 QR2  C05  C   CR5   0   0.661  23.6676  68.1436  72.3607
 QR2  C08  C   CR16  0  -0.268  26.6519  64.6701  71.6482
 QR2  C09  C   CR16  0  -0.179  27.9038  64.0890  71.6529
 QR2  C10  C   CR6   0  -0.066  29.0026  64.8147  72.0885
 QR2  C12  C   CR6   0  -0.104  28.8567  66.1306  72.5228
 QR2  C13  C   CT    0   1.080  30.0391  66.9291  72.9940
 QR2  C17  C   CR16  0  -0.348  27.5949  66.7069  72.5140
 QR2  F14  F   F     0  -0.296  29.6894  68.1614  73.3669
 QR2  F15  F   F     0  -0.308  30.9618  67.0581  72.0351
 QR2  F16  F   F     0  -0.307  30.6361  66.3582  74.0450
 QR2  N03  N   N     0  -0.243  24.0732  66.0327  71.7058
 QR2  N04  N   NR15  0  -0.507  23.1414  66.9975  71.8832
 QR2  O06  O   O     0  -0.444  23.1751  69.2007  72.6427
 QR2  O07  O   O     0  -0.460  25.0028  67.8591  72.4789
 QR2  CL1  CL  CL    0  -0.084  30.5414  64.0403  72.0760
 QR2  H1   H   HCR6  0   0.288  25.8018  64.0946  71.3075
 QR2  H2   H   HCR6  0   0.303  28.0292  63.0691  71.3182
 QR2  H3   H   HCR6  0   0.288  27.4722  67.7274  72.8473
 QR2  H4   H   HNR5  0   0.448  22.1707  66.8249  71.6731

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
 QR2  C08  C09  aromatic  1.380  0.020  1.380
 QR2  C08  C01  aromatic  1.392  0.020  1.392
 QR2  C09  C10  aromatic  1.387  0.020  1.387
 QR2  N03  N04  single    1.353  0.020  1.353
 QR2  N03  C02  double    1.278  0.020  1.278
 QR2  N04  C05  single    1.348  0.020  1.348
 QR2  C01  C02  single    1.452  0.020  1.452
 QR2  C01  C17  aromatic  1.390  0.020  1.390
 QR2  CL1  C10  single    1.723  0.020  1.723
 QR2  C10  C12  aromatic  1.393  0.020  1.393
 QR2  C02  O07  single    1.349  0.020  1.349
 QR2  C05  O07  single    1.370  0.020  1.370
 QR2  C05  O06  double    1.200  0.020  1.200
 QR2  C17  C12  aromatic  1.387  0.020  1.387
 QR2  C12  C13  single    1.503  0.020  1.503
 QR2  F14  C13  single    1.334  0.020  1.334
 QR2  F15  C13  single    1.337  0.020  1.337
 QR2  C13  F16  single    1.337  0.020  1.337
 QR2  C08  H1   single    0.930  0.020  1.080
 QR2  C09  H2   single    0.930  0.020  1.080
 QR2  C17  H3   single    0.930  0.020  1.080
 QR2  N04  H4   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
 QR2  C17  C01  C08  119.65  3.000
 QR2  C17  C01  C02  120.73  3.000
 QR2  C08  C01  C02  119.63  3.000
 QR2  O07  C02  N03  112.93  3.000
 QR2  O07  C02  C01  119.99  3.000
 QR2  N03  C02  C01  127.08  3.000
 QR2  O07  C05  O06  124.24  3.000
 QR2  O06  C05  N04  132.21  3.000
 QR2  O07  C05  N04  103.55  3.000
 QR2  H1   C08  C09  119.34  3.000
 QR2  H1   C08  C01  120.52  3.000
 QR2  C09  C08  C01  120.14  3.000
 QR2  H2   C09  C10  119.94  3.000
 QR2  H2   C09  C08  120.10  3.000
 QR2  C10  C09  C08  119.96  3.000
 QR2  CL1  C10  C12  121.36  3.000
 QR2  C12  C10  C09  120.60  3.000
 QR2  CL1  C10  C09  118.04  3.000
 QR2  C17  C12  C13  119.80  3.000
 QR2  C13  C12  C10  121.15  3.000
 QR2  C17  C12  C10  119.05  3.000
 QR2  F16  C13  F15  107.26  3.000
 QR2  F16  C13  F14  106.96  3.000
 QR2  F15  C13  F14  107.00  3.000
 QR2  F16  C13  C12  111.78  3.000
 QR2  F15  C13  C12  111.68  3.000
 QR2  F14  C13  C12  111.86  3.000
 QR2  H3   C17  C12  119.58  3.000
 QR2  H3   C17  C01  119.81  3.000
 QR2  C12  C17  C01  120.60  3.000
 QR2  N04  N03  C02  104.15  3.000
 QR2  H4   N04  N03  120.91  3.000
 QR2  H4   N04  C05  126.52  3.000
 QR2  N03  N04  C05  112.56  3.000
 QR2  C05  O07  C02  106.80  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
 QR2  CONST_01  C10  C09  C08  C01     0.00   0.0  0
 QR2  CONST_02  C10  C12  C17  C01     0.00   0.0  0
 QR2  CONST_03  C12  C10  C09  C08     0.00   0.0  0
 QR2  CONST_04  C12  C17  C01  C08     0.00   0.0  0
 QR2  CONST_05  C17  C01  C08  C09     0.00   0.0  0
 QR2  CONST_06  C17  C12  C10  C09     0.00   0.0  0
 QR2  CONST_07  C09  C08  C01  C02   180.00   0.0  0
 QR2  CONST_08  C12  C17  C01  C02   180.00   0.0  0
 QR2  CONST_09  C13  C12  C17  C01   180.00   0.0  0
 QR2  CONST_10  CL1  C10  C09  C08   180.00   0.0  0
 QR2  CONST_11  C13  C12  C10  C09   180.00   0.0  0
 QR2  CONST_12  CL1  C10  C12  C17   180.00   0.0  0
 QR2  CONST_13  H2   C09  C08  C01   180.00   0.0  0
 QR2  CONST_14  H1   C08  C01  C02     0.00   0.0  0
 QR2  CONST_15  H3   C17  C01  C02     0.00   0.0  0
 QR2  Var_01    N03  C02  C01  C08     0.41  30.0  2
 QR2  Var_02    F14  C13  C12  C10  -179.95  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
 QR2  plan-1  C01  0.020
 QR2  plan-1  C02  0.020
 QR2  plan-1  C05  0.020
 QR2  plan-1  N03  0.020
 QR2  plan-1  N04  0.020
 QR2  plan-1  O06  0.020
 QR2  plan-1  O07  0.020
 QR2  plan-1  H4   0.020
 QR2  plan-2  C01  0.020
 QR2  plan-2  C02  0.020
 QR2  plan-2  C08  0.020
 QR2  plan-2  C09  0.020
 QR2  plan-2  C10  0.020
 QR2  plan-2  C12  0.020
 QR2  plan-2  C13  0.020
 QR2  plan-2  C17  0.020
 QR2  plan-2  CL1  0.020
 QR2  plan-2  H1   0.020
 QR2  plan-2  H2   0.020
 QR2  plan-2  H3   0.020

