# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 14:21:59 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (3,5-difluorophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cc(F)cc(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
 341  341  (3,5-difluorophenyl)methanol  ligand  16  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_341
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
 341  C3    C  CR6   0   0.555   1.0372  -1.1817  -0.0309
 341  C4    C  CR16  0  -0.459  -0.3285  -1.2190  -0.2338
 341  C5    C  CR6   0   0.119  -1.0254  -0.0203  -0.3398
 341  C6    C  CR16  0  -0.455  -0.3463   1.1893  -0.2330
 341  C1    C  CR6   0   0.555   1.0193   1.1715  -0.0312
 341  C2    C  CR16  0  -0.564   1.7449  -0.0001   0.0750
 341  F8    F  F     0  -0.309   1.6761   2.3348   0.0668
 341  C9    C  CH2   0  -0.225  -2.5185  -0.0306  -0.5087
 341  O10   O  OH1   0  -0.665  -3.0950   0.0273   0.7791
 341  F7    F  F     0  -0.309   1.7100  -2.3356   0.0686
 341  H4    H  HCR6  0   0.281  -0.8423  -2.1686  -0.3158
 341  H6    H  HCR6  0   0.281  -0.8730   2.1316  -0.3183
 341  H2    H  HCR6  0   0.304   2.8162   0.0084   0.2274
 341  H9    H  HCH2  0   0.218  -2.8211   0.8237  -1.1248
 341  H9A   H  HCH2  0   0.216  -2.8178  -0.9384  -1.0450
 341  HO10  H  HOH1  0   0.458  -4.0501   0.0745   0.6715

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
 341  C3   C4    aromatic  1.381  0.020  1.381
 341  C3   C2    aromatic  1.381  0.020  1.381
 341  C3   F7    single    1.339  0.020  1.339
 341  C4   C5    aromatic  1.391  0.020  1.391
 341  C5   C6    aromatic  1.391  0.020  1.391
 341  C5   C9    single    1.503  0.020  1.503
 341  C6   C1    aromatic  1.381  0.020  1.381
 341  C1   C2    aromatic  1.382  0.020  1.382
 341  C1   F8    single    1.339  0.020  1.339
 341  C9   O10   single    1.412  0.020  1.412
 341  C4   H4    single    0.930  0.020  1.080
 341  C6   H6    single    0.930  0.020  1.080
 341  C2   H2    single    0.930  0.020  1.080
 341  C9   H9    single    0.970  0.020  1.090
 341  C9   H9A   single    0.970  0.020  1.090
 341  O10  HO10  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
 341  F7    C3   C2   118.29  3.000
 341  F7    C3   C4   118.96  3.000
 341  C2    C3   C4   122.75  3.000
 341  H4    C4   C5   120.82  3.000
 341  H4    C4   C3   120.27  3.000
 341  C5    C4   C3   118.91  3.000
 341  C9    C5   C6   119.97  3.000
 341  C9    C5   C4   120.04  3.000
 341  C6    C5   C4   119.93  3.000
 341  H6    C6   C1   120.26  3.000
 341  H6    C6   C5   120.87  3.000
 341  C1    C6   C5   118.87  3.000
 341  F8    C1   C2   118.23  3.000
 341  F8    C1   C6   118.98  3.000
 341  C2    C1   C6   122.78  3.000
 341  H2    C2   C1   121.60  3.000
 341  H2    C2   C3   121.65  3.000
 341  C1    C2   C3   116.75  3.000
 341  H9A   C9   H9   107.17  3.000
 341  H9A   C9   O10  111.64  3.000
 341  H9    C9   O10  111.59  3.000
 341  H9A   C9   C5   109.39  3.000
 341  H9    C9   C5   109.40  3.000
 341  O10   C9   C5   107.63  3.000
 341  HO10  O10  C9   107.77  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
 341  CONST_01  C6   C5  C4  C3    0.00   0.0  0
 341  CONST_02  C6   C1  C2  C3    0.00   0.0  0
 341  CONST_03  C1   C2  C3  C4    0.00   0.0  0
 341  CONST_04  C1   C6  C5  C4    0.00   0.0  0
 341  CONST_05  C2   C3  C4  C5    0.00   0.0  0
 341  CONST_06  C2   C1  C6  C5    0.00   0.0  0
 341  CONST_07  C9   C5  C4  C3  180.00   0.0  0
 341  CONST_08  F8   C1  C2  C3  180.00   0.0  0
 341  CONST_09  F7   C3  C4  C5  180.00   0.0  0
 341  CONST_10  F8   C1  C6  C5  180.00   0.0  0
 341  CONST_11  C9   C5  C6  C1  180.00   0.0  0
 341  CONST_12  F7   C3  C2  C1  180.00   0.0  0
 341  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 341  CONST_14  H6   C6  C5  C4  180.00   0.0  0
 341  CONST_15  H4   C4  C5  C6  180.00   0.0  0
 341  Var_01    O10  C9  C5  C4   91.30  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
 341  plan-1  C3  0.020
 341  plan-1  C4  0.020
 341  plan-1  C5  0.020
 341  plan-1  C6  0.020
 341  plan-1  C1  0.020
 341  plan-1  C2  0.020
 341  plan-1  F8  0.020
 341  plan-1  C9  0.020
 341  plan-1  F7  0.020
 341  plan-1  H4  0.020
 341  plan-1  H6  0.020
 341  plan-1  H2  0.020

