# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:52:25 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2',6'-difluorobiphenyl-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)c2c(F)cccc2F
#
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
 26C  26C  '2',6'-difluorobiphenyl-4-carboxylic acid'  ligand  24  17  .  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_26C
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
 26C  O17  O  O      0  -0.592   4.7061  -0.6796   0.9254
 26C  C15  C  C      0   0.396   4.1558  -0.0132   0.0284
 26C  O16  O  OC    -1  -0.592   4.7188   0.6482  -0.8644
 26C  C6   C  CR6    0  -0.103   2.6313  -0.0075   0.0216
 26C  C1   C  CR16   0  -0.278   1.9101  -0.7378   0.9626
 26C  C5   C  CR16   0  -0.278   1.9233   0.7267  -0.9263
 26C  C4   C  CR16   0  -0.272   0.5369   0.7352  -0.9342
 26C  C3   C  CR6    0   0.099  -0.1783  -0.0013   0.0071
 26C  C2   C  CR16   0  -0.272   0.5237  -0.7404   0.9562
 26C  C7   C  CR6    0  -0.369  -1.6570   0.0017  -0.0015
 26C  C12  C  CR6    0   0.548  -2.3965  -1.1441  -0.2652
 26C  F2   F  F      0  -0.299  -1.7277  -2.2743  -0.5275
 26C  C11  C  CR16   0  -0.420  -3.7771  -1.1700  -0.2817
 26C  C10  C  CR16   0  -0.234  -4.4614   0.0077  -0.0180
 26C  C9   C  CR16   0  -0.420  -3.7753   1.1824   0.2538
 26C  C8   C  CR6    0   0.548  -2.3947   1.1506   0.2534
 26C  F1   F  F      0  -0.299  -1.7244   2.2782   0.5232
 26C  H1   H  HCR6   0   0.246   2.4411  -1.3097   1.7119
 26C  H5   H  HCR6   0   0.246   2.4639   1.2964  -1.6704
 26C  H4   H  HCR6   0   0.248   0.0073   1.3041  -1.6888
 26C  H2   H  HCR6   0   0.248  -0.0163  -1.3068   1.7052
 26C  H11  H  HCR6   0   0.285  -4.3040  -2.0887  -0.5014
 26C  H10  H  HCR6   0   0.281  -5.5425   0.0098  -0.0239
 26C  H9   H  HCR6   0   0.285  -4.3005   2.1035   0.4673

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
 26C  O17  C15  deloc     1.246  0.020  1.246
 26C  C15  O16  deloc     1.246  0.020  1.246
 26C  C15  C6   single    1.524  0.020  1.524
 26C  C6   C1   aromatic  1.392  0.020  1.392
 26C  C6   C5   aromatic  1.392  0.020  1.392
 26C  C1   C2   aromatic  1.386  0.020  1.386
 26C  C1   H1   single    0.930  0.020  1.080
 26C  C5   C4   aromatic  1.386  0.020  1.386
 26C  C5   H5   single    0.930  0.020  1.080
 26C  C4   C3   aromatic  1.393  0.020  1.393
 26C  C4   H4   single    0.930  0.020  1.080
 26C  C3   C2   aromatic  1.393  0.020  1.393
 26C  C3   C7   single    1.479  0.020  1.479
 26C  C2   H2   single    0.930  0.020  1.080
 26C  C7   C12  aromatic  1.389  0.020  1.389
 26C  C7   C8   aromatic  1.389  0.020  1.389
 26C  C12  F2   single    1.339  0.020  1.339
 26C  C12  C11  aromatic  1.381  0.020  1.381
 26C  C11  C10  aromatic  1.387  0.020  1.387
 26C  C11  H11  single    0.930  0.020  1.080
 26C  C10  C9   aromatic  1.387  0.020  1.387
 26C  C10  H10  single    0.930  0.020  1.080
 26C  C9   C8   aromatic  1.381  0.020  1.381
 26C  C9   H9   single    0.930  0.020  1.080
 26C  C8   F1   single    1.339  0.020  1.339

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
 26C  C6   C15  O16  116.54  3.000
 26C  C6   C15  O17  116.55  3.000
 26C  O16  C15  O17  126.91  3.000
 26C  C5   C6   C1   118.24  3.000
 26C  C5   C6   C15  120.89  3.000
 26C  C1   C6   C15  120.86  3.000
 26C  H1   C1   C2   119.54  3.000
 26C  H1   C1   C6   119.41  3.000
 26C  C2   C1   C6   121.05  3.000
 26C  H5   C5   C4   119.50  3.000
 26C  H5   C5   C6   119.46  3.000
 26C  C4   C5   C6   121.04  3.000
 26C  H4   C4   C3   119.83  3.000
 26C  H4   C4   C5   119.74  3.000
 26C  C3   C4   C5   120.42  3.000
 26C  C7   C3   C2   120.60  3.000
 26C  C7   C3   C4   120.56  3.000
 26C  C2   C3   C4   118.84  3.000
 26C  H2   C2   C3   119.83  3.000
 26C  H2   C2   C1   119.75  3.000
 26C  C3   C2   C1   120.41  3.000
 26C  C8   C7   C12  115.75  3.000
 26C  C8   C7   C3   122.12  3.000
 26C  C12  C7   C3   122.13  3.000
 26C  C11  C12  F2   118.76  3.000
 26C  C11  C12  C7   123.37  3.000
 26C  F2   C12  C7   117.87  3.000
 26C  H11  C11  C10  121.28  3.000
 26C  H11  C11  C12  120.36  3.000
 26C  C10  C11  C12  118.35  3.000
 26C  H10  C10  C9   119.60  3.000
 26C  H10  C10  C11  119.59  3.000
 26C  C9   C10  C11  120.80  3.000
 26C  H9   C9   C8   120.34  3.000
 26C  H9   C9   C10  121.31  3.000
 26C  C8   C9   C10  118.35  3.000
 26C  F1   C8   C9   118.75  3.000
 26C  F1   C8   C7   117.87  3.000
 26C  C9   C8   C7   123.38  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
 26C  CONST_01  C3   C2   C1   C6     0.00   0.0  0
 26C  CONST_02  C3   C4   C5   C6     0.00   0.0  0
 26C  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 26C  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 26C  CONST_05  C7   C3   C2   C1   180.00   0.0  0
 26C  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 26C  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 26C  CONST_08  C7   C3   C4   C5   180.00   0.0  0
 26C  CONST_11  C11  C12  C7   C3   180.00   0.0  0
 26C  CONST_12  C9   C8   C7   C3   180.00   0.0  0
 26C  CONST_15  C10  C11  C12  C7     0.00   0.0  0
 26C  CONST_16  C10  C9   C8   C7     0.00   0.0  0
 26C  CONST_17  C9   C8   C7   C12    0.00   0.0  0
 26C  CONST_18  C9   C10  C11  C12    0.00   0.0  0
 26C  CONST_19  C8   C7   C12  C11    0.00   0.0  0
 26C  CONST_20  C8   C9   C10  C11    0.00   0.0  0
 26C  CONST_21  C2   C1   C6   C15  180.00   0.0  0
 26C  CONST_22  C4   C5   C6   C15  180.00   0.0  0
 26C  CONST_23  F2   C12  C7   C3     0.00   0.0  0
 26C  CONST_24  F1   C8   C7   C3     0.00   0.0  0
 26C  CONST_25  F1   C8   C7   C12  180.00   0.0  0
 26C  CONST_26  C8   C7   C12  F2   180.00   0.0  0
 26C  CONST_27  C10  C11  C12  F2   180.00   0.0  0
 26C  CONST_28  F1   C8   C9   C10  180.00   0.0  0
 26C  CONST_29  H2   C2   C1   C6   180.00   0.0  0
 26C  CONST_30  H4   C4   C5   C6   180.00   0.0  0
 26C  CONST_31  H5   C5   C6   C1   180.00   0.0  0
 26C  CONST_32  H1   C1   C6   C5   180.00   0.0  0
 26C  CONST_33  H11  C11  C12  C7   180.00   0.0  0
 26C  CONST_34  H9   C9   C8   C7   180.00   0.0  0
 26C  CONST_35  H10  C10  C11  C12  180.00   0.0  0
 26C  Var_01    C1   C6   C15  O17   -1.23  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
 26C  plan-1  C15  0.020
 26C  plan-1  C6   0.020
 26C  plan-1  C1   0.020
 26C  plan-1  C5   0.020
 26C  plan-1  C4   0.020
 26C  plan-1  C3   0.020
 26C  plan-1  C2   0.020
 26C  plan-1  C7   0.020
 26C  plan-1  H1   0.020
 26C  plan-1  H5   0.020
 26C  plan-1  H4   0.020
 26C  plan-1  H2   0.020
 26C  plan-2  C3   0.020
 26C  plan-2  C7   0.020
 26C  plan-2  C12  0.020
 26C  plan-2  F2   0.020
 26C  plan-2  C11  0.020
 26C  plan-2  C10  0.020
 26C  plan-2  C9   0.020
 26C  plan-2  C8   0.020
 26C  plan-2  F1   0.020
 26C  plan-2  H11  0.020
 26C  plan-2  H10  0.020
 26C  plan-2  H9   0.020
 26C  plan-3  O17  0.020
 26C  plan-3  C15  0.020
 26C  plan-3  O16  0.020
 26C  plan-3  C6   0.020

