# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 23:48:19 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2,3-difluorophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cccc(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
 DFB  DFB  (2,3-difluorophenyl)methanol  ligand  16  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DFB
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
 DFB  O1    O  OH1   0  -0.665   0.0157  -0.0118   3.2494
 DFB  C7    C  CH2   0  -0.162   0.8519  -0.0065   2.1248
 DFB  C1    C  CR6   0  -0.156   0.0104  -0.0083   0.8769
 DFB  C2    C  CR6   0   0.397   0.6349   0.0191  -0.3593
 DFB  F2    F  F     0  -0.305   1.9740   0.0488  -0.4252
 DFB  C6    C  CR16  0  -0.299  -1.3812  -0.0370   0.8952
 DFB  C5    C  CR16  0  -0.242  -2.1083  -0.0382  -0.2875
 DFB  C4    C  CR16  0  -0.415  -1.4671  -0.0113  -1.5173
 DFB  C3    C  CR6   0   0.405  -0.0883   0.0180  -1.5373
 DFB  F3    F  F     0  -0.308   0.5741   0.0462  -2.6996
 DFB  HO1   H  HOH1  0   0.466   0.5712  -0.0334   4.0337
 DFB  HC71  H  HCH2  0   0.227   1.5061   0.8750   2.1119
 DFB  HC72  H  HCH2  0   0.228   1.5127  -0.8831   2.1084
 DFB  HC6   H  HCR6  0   0.270  -1.9052  -0.0580   1.8395
 DFB  HC5   H  HCR6  0   0.271  -3.1888  -0.0598  -0.2524
 DFB  HC4   H  HCR6  0   0.290  -2.0232  -0.0126  -2.4454

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
 DFB  O1  C7    single    1.401  0.020  1.401
 DFB  O1  HO1   single    0.850  0.020  0.980
 DFB  C7  C1    single    1.505  0.020  1.505
 DFB  C7  HC71  single    0.970  0.020  1.090
 DFB  C7  HC72  single    0.970  0.020  1.090
 DFB  C1  C2    aromatic  1.385  0.020  1.385
 DFB  C1  C6    aromatic  1.392  0.020  1.392
 DFB  C2  F2    single    1.341  0.020  1.341
 DFB  C2  C3    aromatic  1.382  0.020  1.382
 DFB  C6  C5    aromatic  1.388  0.020  1.388
 DFB  C6  HC6   single    0.930  0.020  1.080
 DFB  C5  C4    aromatic  1.387  0.020  1.387
 DFB  C5  HC5   single    0.930  0.020  1.080
 DFB  C4  C3    aromatic  1.379  0.020  1.379
 DFB  C4  HC4   single    0.930  0.020  1.080
 DFB  C3  F3    single    1.338  0.020  1.338

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
 DFB  HO1   O1  C7    108.06  3.000
 DFB  HC72  C7  HC71  106.39  3.000
 DFB  HC72  C7  C1    108.85  3.000
 DFB  HC71  C7  C1    108.93  3.000
 DFB  HC72  C7  O1    111.60  3.000
 DFB  HC71  C7  O1    111.60  3.000
 DFB  C1    C7  O1    109.37  3.000
 DFB  C6    C1  C2    117.57  3.000
 DFB  C6    C1  C7    123.23  3.000
 DFB  C2    C1  C7    119.20  3.000
 DFB  C3    C2  F2    118.72  3.000
 DFB  C3    C2  C1    121.65  3.000
 DFB  F2    C2  C1    119.63  3.000
 DFB  HC6   C6  C5    119.38  3.000
 DFB  HC6   C6  C1    119.80  3.000
 DFB  C5    C6  C1    120.83  3.000
 DFB  HC5   C5  C4    119.41  3.000
 DFB  HC5   C5  C6    119.72  3.000
 DFB  C4    C5  C6    120.87  3.000
 DFB  HC4   C4  C3    120.09  3.000
 DFB  HC4   C4  C5    121.53  3.000
 DFB  C3    C4  C5    118.38  3.000
 DFB  F3    C3  C4    120.52  3.000
 DFB  F3    C3  C2    118.77  3.000
 DFB  C4    C3  C2    120.71  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
 DFB  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 DFB  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 DFB  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 DFB  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 DFB  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 DFB  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 DFB  CONST_07  C3   C2  C1  C7  180.00   0.0  0
 DFB  CONST_08  C5   C6  C1  C7  180.00   0.0  0
 DFB  CONST_09  F3   C3  C2  C1  180.00   0.0  0
 DFB  CONST_10  C6   C1  C2  F2  180.00   0.0  0
 DFB  CONST_11  C4   C3  C2  F2  180.00   0.0  0
 DFB  CONST_12  F3   C3  C4  C5  180.00   0.0  0
 DFB  CONST_13  HC5  C5  C6  C1  180.00   0.0  0
 DFB  CONST_14  HC6  C6  C1  C2  180.00   0.0  0
 DFB  CONST_15  HC4  C4  C3  C2  180.00   0.0  0
 DFB  Var_01    C2   C1  C7  O1  178.92  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
 DFB  plan-1  C7   0.020
 DFB  plan-1  C1   0.020
 DFB  plan-1  C2   0.020
 DFB  plan-1  F2   0.020
 DFB  plan-1  C6   0.020
 DFB  plan-1  C5   0.020
 DFB  plan-1  C4   0.020
 DFB  plan-1  C3   0.020
 DFB  plan-1  F3   0.020
 DFB  plan-1  HC6  0.020
 DFB  plan-1  HC5  0.020
 DFB  plan-1  HC4  0.020

