# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 21:32:28 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2,4-difluorophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(F)cc1F
#
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
 24B  24B  (2,4-difluorophenyl)methanol  ligand  16  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_24B
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
 24B  F2   F  F     0  -0.308  -2.2259  -0.0121   0.6892
 24B  F4   F  F     0  -0.311   0.3606  -0.0373  -3.2033
 24B  O1   O  OH1   0  -0.666   1.2321   0.0106   2.9979
 24B  C1   C  CR6   0  -0.171   0.1070  -0.0074   0.9102
 24B  C2   C  CR6   0   0.548  -1.0193  -0.0146   0.1001
 24B  C3   C  CR16  0  -0.553  -0.9703  -0.0245  -1.2786
 24B  C4   C  CR6   0   0.529   0.2816  -0.0271  -1.8651
 24B  C5   C  CR16  0  -0.411   1.4410  -0.0200  -1.1187
 24B  C6   C  CR16  0  -0.269   1.3394  -0.0102   0.2671
 24B  HO1  H  HOH1  0   0.465   1.1167   0.0051   3.9521
 24B  H3   H  HCR6  0   0.302  -1.8751  -0.0305  -1.8722
 24B  H5   H  HCR6  0   0.282   2.4086  -0.0220  -1.6020
 24B  H6   H  HCR6  0   0.278   2.2467  -0.0047   0.8537
 24B  H71  H  HCH2  0   0.224  -0.6204  -0.8771   2.7169
 24B  H72  H  HCH2  0   0.223  -0.6266   0.8817   2.7054
 24B  C7   C  CH2   0  -0.163  -0.0402   0.0024   2.4077

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
 24B  F2  C2   single    1.343  0.020  1.343
 24B  F4  C4   single    1.341  0.020  1.341
 24B  O1  C7   single    1.403  0.020  1.403
 24B  O1  HO1  single    0.850  0.020  0.980
 24B  C1  C2   aromatic  1.387  0.020  1.387
 24B  C1  C6   aromatic  1.390  0.020  1.390
 24B  C1  C7   single    1.505  0.020  1.505
 24B  C2  C3   aromatic  1.380  0.020  1.380
 24B  C3  C4   aromatic  1.382  0.020  1.382
 24B  C3  H3   single    0.930  0.020  1.080
 24B  C4  C5   aromatic  1.379  0.020  1.379
 24B  C5  C6   aromatic  1.390  0.020  1.390
 24B  C5  H5   single    0.930  0.020  1.080
 24B  C6  H6   single    0.930  0.020  1.080
 24B  C7  H71  single    0.970  0.020  1.090
 24B  C7  H72  single    0.970  0.020  1.090

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
 24B  HO1  O1  C7   107.98  3.000
 24B  C7   C1  C6   123.17  3.000
 24B  C7   C1  C2   120.11  3.000
 24B  C6   C1  C2   116.72  3.000
 24B  C3   C2  C1   123.69  3.000
 24B  C3   C2  F2   118.06  3.000
 24B  C1   C2  F2   118.25  3.000
 24B  H3   C3  C4   121.63  3.000
 24B  H3   C3  C2   121.23  3.000
 24B  C4   C3  C2   117.14  3.000
 24B  C5   C4  C3   122.12  3.000
 24B  C5   C4  F4   119.39  3.000
 24B  C3   C4  F4   118.49  3.000
 24B  H5   C5  C6   120.73  3.000
 24B  H5   C5  C4   120.68  3.000
 24B  C6   C5  C4   118.58  3.000
 24B  H6   C6  C5   118.69  3.000
 24B  H6   C6  C1   119.56  3.000
 24B  C5   C6  C1   121.75  3.000
 24B  H72  C7  H71  106.44  3.000
 24B  H72  C7  C1   109.10  3.000
 24B  H71  C7  C1   109.07  3.000
 24B  H72  C7  O1   111.45  3.000
 24B  H71  C7  O1   111.44  3.000
 24B  C1   C7  O1   109.27  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
 24B  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 24B  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 24B  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 24B  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 24B  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 24B  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 24B  CONST_07  C6  C1  C2  F2   180.00   0.0  0
 24B  CONST_08  C4  C3  C2  F2   180.00   0.0  0
 24B  CONST_09  C2  C3  C4  F4   180.00   0.0  0
 24B  CONST_10  C6  C5  C4  F4   180.00   0.0  0
 24B  CONST_11  C7  C1  C2  C3   180.00   0.0  0
 24B  CONST_12  C7  C1  C6  C5   180.00   0.0  0
 24B  CONST_13  H3  C3  C2  C1   180.00   0.0  0
 24B  CONST_14  H5  C5  C6  C1   180.00   0.0  0
 24B  CONST_15  H6  C6  C1  C2   180.00   0.0  0
 24B  Var_01    C2  C1  C7  O1  -179.90  30.0  3

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
 24B  plan-1  F2  0.020
 24B  plan-1  F4  0.020
 24B  plan-1  C1  0.020
 24B  plan-1  C2  0.020
 24B  plan-1  C3  0.020
 24B  plan-1  C4  0.020
 24B  plan-1  C5  0.020
 24B  plan-1  C6  0.020
 24B  plan-1  H3  0.020
 24B  plan-1  H5  0.020
 24B  plan-1  H6  0.020
 24B  plan-1  C7  0.020

