# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:37:17 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (pentafluorophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1c(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
 PFB  PFB  (pentafluorophenyl)methanol  ligand  16  13  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PFB
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
 PFB  C1   C  CR6   0  -0.359   0.0134   0.2671   1.1344
 PFB  C2   C  CR6   0   0.446  -1.1692   0.1806   0.4164
 PFB  C3   C  CR6   0   0.277  -1.1864   0.0316  -0.9572
 PFB  C4   C  CR6   0   0.286   0.0087  -0.0569  -1.6458
 PFB  C5   C  CR6   0   0.277   1.2056   0.0104  -0.9593
 PFB  C6   C  CR6   0   0.444   1.1927   0.1600   0.4150
 PFB  C7   C  CH2   0  -0.196   0.0111   0.3830   2.6325
 PFB  F2   F  F     0  -0.289  -2.3370   0.2562   1.0502
 PFB  F3   F  F     0  -0.290  -2.3367  -0.0369  -1.6188
 PFB  F4   F  F     0  -0.285   0.0056  -0.2040  -2.9630
 PFB  F5   F  F     0  -0.290   2.3546  -0.0797  -1.6204
 PFB  F6   F  F     0  -0.290   2.3636   0.2123   1.0456
 PFB  O1   O  OH1   0  -0.659  -0.0472  -0.9223   3.1603
 PFB  H71  H  HCH2  0   0.233  -0.8419   0.9915   2.9468
 PFB  H72  H  HCH2  0   0.232   0.9091   0.9167   2.9570
 PFB  HO1  H  HOH1  0   0.463  -0.0783  -0.8489   4.1197

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
 PFB  C1  C2   aromatic  1.386  0.020  1.386
 PFB  C1  C6   aromatic  1.385  0.020  1.385
 PFB  C1  C7   single    1.503  0.020  1.503
 PFB  C2  C3   aromatic  1.382  0.020  1.382
 PFB  C2  F2   single    1.331  0.020  1.331
 PFB  C3  C4   aromatic  1.382  0.020  1.382
 PFB  C3  F3   single    1.329  0.020  1.329
 PFB  C4  C5   aromatic  1.381  0.020  1.381
 PFB  C4  F4   single    1.325  0.020  1.325
 PFB  C5  C6   aromatic  1.382  0.020  1.382
 PFB  C5  F5   single    1.329  0.020  1.329
 PFB  C6  F6   single    1.331  0.020  1.331
 PFB  C7  O1   single    1.409  0.020  1.409
 PFB  C7  H71  single    0.970  0.020  1.090
 PFB  C7  H72  single    0.970  0.020  1.090
 PFB  O1  HO1  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
 PFB  C7   C1  C6   121.66  3.000
 PFB  C7   C1  C2   121.33  3.000
 PFB  C6   C1  C2   116.90  3.000
 PFB  F2   C2  C3   117.95  3.000
 PFB  F2   C2  C1   119.89  3.000
 PFB  C3   C2  C1   122.15  3.000
 PFB  F3   C3  C4   119.82  3.000
 PFB  F3   C3  C2   120.75  3.000
 PFB  C4   C3  C2   119.43  3.000
 PFB  F4   C4  C5   120.09  3.000
 PFB  F4   C4  C3   120.01  3.000
 PFB  C5   C4  C3   119.90  3.000
 PFB  F5   C5  C6   120.67  3.000
 PFB  F5   C5  C4   119.91  3.000
 PFB  C6   C5  C4   119.41  3.000
 PFB  F6   C6  C5   117.84  3.000
 PFB  F6   C6  C1   119.98  3.000
 PFB  C5   C6  C1   122.17  3.000
 PFB  H72  C7  H71  106.47  3.000
 PFB  H72  C7  O1   112.02  3.000
 PFB  H71  C7  O1   112.05  3.000
 PFB  H72  C7  C1   109.40  3.000
 PFB  H71  C7  C1   109.30  3.000
 PFB  O1   C7  C1   107.58  3.000
 PFB  HO1  O1  C7   107.70  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
 PFB  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 PFB  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 PFB  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 PFB  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 PFB  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 PFB  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 PFB  CONST_07  F3  C3  C2  C1  180.00   0.0  0
 PFB  CONST_08  F5  C5  C6  C1  180.00   0.0  0
 PFB  CONST_09  F6  C6  C1  C2  180.00   0.0  0
 PFB  CONST_10  F4  C4  C3  C2  180.00   0.0  0
 PFB  CONST_11  C7  C1  C2  C3  180.00   0.0  0
 PFB  CONST_12  F5  C5  C4  C3  180.00   0.0  0
 PFB  CONST_13  F2  C2  C3  C4  180.00   0.0  0
 PFB  CONST_14  F6  C6  C5  C4  180.00   0.0  0
 PFB  CONST_15  F3  C3  C4  C5  180.00   0.0  0
 PFB  CONST_16  C7  C1  C6  C5  180.00   0.0  0
 PFB  CONST_17  F2  C2  C1  C6  180.00   0.0  0
 PFB  CONST_18  F4  C4  C5  C6  180.00   0.0  0
 PFB  Var_01    O1  C7  C1  C2   86.04  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
 PFB  plan-1  C1  0.020
 PFB  plan-1  C2  0.020
 PFB  plan-1  C3  0.020
 PFB  plan-1  C4  0.020
 PFB  plan-1  C5  0.020
 PFB  plan-1  C6  0.020
 PFB  plan-1  C7  0.020
 PFB  plan-1  F2  0.020
 PFB  plan-1  F3  0.020
 PFB  plan-1  F4  0.020
 PFB  plan-1  F5  0.020
 PFB  plan-1  F6  0.020

