# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:11:40 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 3,4,5-tris(fluoranyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(F)c(F)c(F)c1
#
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
 JIF  JIF  3,4,5-tris(fluoranyl)phenol  ligand  13  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JIF
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
 JIF  C1  C  CR6   0   0.395   1.7464   0.1130  -0.1350
 JIF  C2  C  CR16  0  -0.507   1.0035   1.2908  -0.0756
 JIF  C3  C  CR6   0   0.423  -0.3699   1.2096  -0.0055
 JIF  C4  C  CR6   0   0.239  -1.0313  -0.0056   0.0073
 JIF  C5  C  CR6   0   0.424  -0.2734  -1.1589  -0.0540
 JIF  F2  F  F     0  -0.301  -1.0976   2.3253   0.0557
 JIF  O   O  OH1   0  -0.623   3.0807   0.2291  -0.1998
 JIF  F1  F  F     0  -0.302  -2.3638  -0.0625   0.0798
 JIF  F   F  F     0  -0.301  -0.9042  -2.3336  -0.0427
 JIF  C   C  CR16  0  -0.547   1.1041  -1.1228  -0.1255
 JIF  H1  H  HCR6  0   0.305   1.4896   2.2576  -0.0840
 JIF  H2  H  HOH1  0   0.483   3.5002  -0.6384  -0.2324
 JIF  H3  H  HCR6  0   0.310   1.6606  -2.0511  -0.1737

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
 JIF  F2  C3  single    1.333  0.020  1.333
 JIF  F1  C4  single    1.336  0.020  1.336
 JIF  C3  C4  aromatic  1.384  0.020  1.384
 JIF  C3  C2  aromatic  1.378  0.020  1.378
 JIF  C4  C5  aromatic  1.381  0.020  1.381
 JIF  C2  C1  aromatic  1.394  0.020  1.394
 JIF  C5  F   single    1.333  0.020  1.333
 JIF  C5  C   aromatic  1.380  0.020  1.380
 JIF  C1  C   aromatic  1.393  0.020  1.393
 JIF  C1  O   single    1.341  0.020  1.341
 JIF  C2  H1  single    0.930  0.020  1.080
 JIF  O   H2  single    0.850  0.020  0.980
 JIF  C   H3  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
 JIF  C   C1  O   122.41  3.000
 JIF  O   C1  C2  117.34  3.000
 JIF  C   C1  C2  120.25  3.000
 JIF  H1  C2  C3  120.06  3.000
 JIF  H1  C2  C1  121.01  3.000
 JIF  C3  C2  C1  118.93  3.000
 JIF  F2  C3  C4  118.27  3.000
 JIF  C4  C3  C2  121.92  3.000
 JIF  F2  C3  C2  119.81  3.000
 JIF  F1  C4  C5  120.95  3.000
 JIF  C5  C4  C3  118.07  3.000
 JIF  F1  C4  C3  120.98  3.000
 JIF  C   C5  F   119.72  3.000
 JIF  C   C5  C4  121.89  3.000
 JIF  F   C5  C4  118.40  3.000
 JIF  H2  O   C1  110.89  3.000
 JIF  H3  C   C5  119.52  3.000
 JIF  H3  C   C1  121.54  3.000
 JIF  C5  C   C1  118.94  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
 JIF  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 JIF  CONST_02  C4  C5  C   C1    0.00  0.0  0
 JIF  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 JIF  CONST_04  C5  C   C1  C2    0.00  0.0  0
 JIF  CONST_05  C   C5  C4  C3    0.00  0.0  0
 JIF  CONST_06  C   C1  C2  C3    0.00  0.0  0
 JIF  CONST_07  F2  C3  C2  C1  180.00  0.0  0
 JIF  CONST_08  F   C5  C   C1  180.00  0.0  0
 JIF  CONST_09  F1  C4  C3  C2  180.00  0.0  0
 JIF  CONST_10  F   C5  C4  C3  180.00  0.0  0
 JIF  CONST_11  O   C1  C2  C3  180.00  0.0  0
 JIF  CONST_12  F2  C3  C4  C5  180.00  0.0  0
 JIF  CONST_13  O   C1  C   C5  180.00  0.0  0
 JIF  CONST_14  C   C5  C4  F1  180.00  0.0  0
 JIF  CONST_15  H3  C   C1  C2  180.00  0.0  0
 JIF  CONST_16  H1  C2  C3  C4  180.00  0.0  0

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
 JIF  plan-1  C1  0.020
 JIF  plan-1  C2  0.020
 JIF  plan-1  C3  0.020
 JIF  plan-1  C4  0.020
 JIF  plan-1  C5  0.020
 JIF  plan-1  F2  0.020
 JIF  plan-1  O   0.020
 JIF  plan-1  F1  0.020
 JIF  plan-1  F   0.020
 JIF  plan-1  C   0.020
 JIF  plan-1  H1  0.020
 JIF  plan-1  H3  0.020

