# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:29:03 2021
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,3,4,5,6-pentakis(fluoranyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(F)c(F)c(F)c(F)c1F
#
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
 QFZ  QFZ  2,3,4,5,6-pentakis(fluoranyl)phenol  ligand  13  12  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QFZ
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
 QFZ  C01  C  CR6   0   0.084  -7.8546  33.5386  -12.5341
 QFZ  C02  C  CR6   0   0.332  -7.2562  32.6510  -11.6489
 QFZ  C03  C  CR6   0   0.283  -7.4350  31.2855  -11.7600
 QFZ  C04  C  CR6   0   0.262  -8.2264  30.7724  -12.7684
 QFZ  C05  C  CR6   0   0.278  -8.8335  31.6376  -13.6606
 QFZ  C06  C  CR6   0   0.342  -8.6470  33.0006  -13.5424
 QFZ  F07  F  F     0  -0.293  -9.2340  33.8202  -14.4115
 QFZ  F08  F  F     0  -0.290  -9.5984  31.1550  -14.6330
 QFZ  F09  F  F     0  -0.292  -8.4029  29.4596  -12.8822
 QFZ  F10  F  F     0  -0.289  -6.8460  30.4671  -10.8958
 QFZ  F11  F  F     0  -0.301  -6.4876  33.1333  -10.6694
 QFZ  O12  O  OH1   0  -0.605  -7.7161  34.8656  -12.4762
 QFZ  H1   H  HOH1  0   0.490  -7.1296  35.1287  -11.7563

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
 QFZ  F08  C05  single    1.328  0.020  1.328
 QFZ  F07  C06  single    1.331  0.020  1.331
 QFZ  C05  C06  aromatic  1.381  0.020  1.381
 QFZ  C05  C04  aromatic  1.383  0.020  1.383
 QFZ  C06  C01  aromatic  1.391  0.020  1.391
 QFZ  F09  C04  single    1.330  0.020  1.330
 QFZ  C04  C03  aromatic  1.381  0.020  1.381
 QFZ  C01  O12  single    1.335  0.020  1.335
 QFZ  C01  C02  aromatic  1.389  0.020  1.389
 QFZ  C03  C02  aromatic  1.382  0.020  1.382
 QFZ  C03  F10  single    1.328  0.020  1.328
 QFZ  C02  F11  single    1.335  0.020  1.335
 QFZ  O12  H1   single    0.850  0.020  0.980

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
 QFZ  O12  C01  C06  118.36  3.000
 QFZ  O12  C01  C02  124.24  3.000
 QFZ  C06  C01  C02  117.40  3.000
 QFZ  F11  C02  C03  119.37  3.000
 QFZ  F11  C02  C01  118.99  3.000
 QFZ  C03  C02  C01  121.64  3.000
 QFZ  F10  C03  C04  120.03  3.000
 QFZ  F10  C03  C02  119.96  3.000
 QFZ  C04  C03  C02  120.01  3.000
 QFZ  F09  C04  C05  120.28  3.000
 QFZ  F09  C04  C03  120.37  3.000
 QFZ  C05  C04  C03  119.36  3.000
 QFZ  F08  C05  C06  119.95  3.000
 QFZ  C06  C05  C04  120.20  3.000
 QFZ  F08  C05  C04  119.85  3.000
 QFZ  F07  C06  C05  119.50  3.000
 QFZ  C05  C06  C01  121.39  3.000
 QFZ  F07  C06  C01  119.11  3.000
 QFZ  H1   O12  C01  111.48  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
 QFZ  CONST_01  C04  C05  C06  C01    0.00  0.0  0
 QFZ  CONST_02  C04  C03  C02  C01    0.00  0.0  0
 QFZ  CONST_03  C05  C06  C01  C02    0.00  0.0  0
 QFZ  CONST_04  C05  C04  C03  C02    0.00  0.0  0
 QFZ  CONST_05  C06  C05  C04  C03    0.00  0.0  0
 QFZ  CONST_06  C06  C01  C02  C03    0.00  0.0  0
 QFZ  CONST_07  F08  C05  C06  C01  180.00  0.0  0
 QFZ  CONST_08  F10  C03  C02  C01  180.00  0.0  0
 QFZ  CONST_09  F07  C06  C01  C02  180.00  0.0  0
 QFZ  CONST_10  F09  C04  C03  C02  180.00  0.0  0
 QFZ  CONST_11  F08  C05  C04  C03  180.00  0.0  0
 QFZ  CONST_12  O12  C01  C02  C03  180.00  0.0  0
 QFZ  CONST_13  F07  C06  C05  C04  180.00  0.0  0
 QFZ  CONST_14  F11  C02  C03  C04  180.00  0.0  0
 QFZ  CONST_15  O12  C01  C06  C05  180.00  0.0  0
 QFZ  CONST_16  F10  C03  C04  C05  180.00  0.0  0
 QFZ  CONST_17  F09  C04  C05  C06  180.00  0.0  0
 QFZ  CONST_18  F11  C02  C01  C06  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
 QFZ  plan-1  C01  0.020
 QFZ  plan-1  C02  0.020
 QFZ  plan-1  C03  0.020
 QFZ  plan-1  C04  0.020
 QFZ  plan-1  C05  0.020
 QFZ  plan-1  C06  0.020
 QFZ  plan-1  F07  0.020
 QFZ  plan-1  F08  0.020
 QFZ  plan-1  F09  0.020
 QFZ  plan-1  F10  0.020
 QFZ  plan-1  F11  0.020
 QFZ  plan-1  O12  0.020

