# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:49:09 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2,6-difluorophenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1c(F)cccc1F
#
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
 KNP  KNP  '(2,6-difluorophenoxy)acetic acid'  ligand  18  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KNP
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
 KNP  F1  F  F      0  -0.306  -0.7242  -2.3379   0.2417
 KNP  F2  F  F      0  -0.306  -0.7289   2.3318   0.1800
 KNP  O1  O  OC    -1  -0.622   3.8164  -0.0049  -0.9925
 KNP  O2  O  O2     0  -0.477   0.6252   0.0024   0.5613
 KNP  O3  O  O      0  -0.593   3.1961  -0.0008   1.1554
 KNP  C1  C  C      0   0.375   2.9834  -0.0038  -0.0656
 KNP  C2  C  CH2    0  -0.307   1.5252  -0.0072  -0.5480
 KNP  C3  C  CR16   0  -0.243  -3.4114  -0.0134  -0.3744
 KNP  C4  C  CR16   0  -0.428  -2.7401  -1.2171  -0.2127
 KNP  C5  C  CR6    0   0.486  -1.3909  -1.1889   0.0792
 KNP  C6  C  CR6    0   0.054  -0.6798  -0.0027   0.2254
 KNP  C7  C  CR6    0   0.487  -1.3934   1.1778   0.0477
 KNP  C8  C  CR16   0  -0.428  -2.7426   1.1956  -0.2449
 KNP  H2  H  HCH2   0   0.229   1.3550  -0.8941  -1.1698
 KNP  H3  H  HCH2   0   0.230   1.3547   0.8672  -1.1867
 KNP  H4  H  HCR6   0   0.278  -4.4686  -0.0178  -0.5997
 KNP  H5  H  HCR6   0   0.286  -3.2543  -2.1637  -0.3122
 KNP  H6  H  HCR6   0   0.286  -3.2586   2.1383  -0.3691

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
 KNP  F1  C5  single    1.338  0.020  1.338
 KNP  F2  C7  single    1.338  0.020  1.338
 KNP  O1  C1  deloc     1.246  0.020  1.246
 KNP  O2  C2  single    1.428  0.020  1.428
 KNP  O2  C6  single    1.348  0.020  1.348
 KNP  O3  C1  deloc     1.239  0.020  1.239
 KNP  C1  C2  single    1.536  0.020  1.536
 KNP  C2  H2  single    0.970  0.020  1.090
 KNP  C2  H3  single    0.970  0.020  1.090
 KNP  C3  C4  aromatic  1.388  0.020  1.388
 KNP  C3  C8  aromatic  1.388  0.020  1.388
 KNP  C3  H4  single    0.930  0.020  1.080
 KNP  C4  C5  aromatic  1.381  0.020  1.381
 KNP  C4  H5  single    0.930  0.020  1.080
 KNP  C5  C6  aromatic  1.391  0.020  1.391
 KNP  C6  C7  aromatic  1.391  0.020  1.391
 KNP  C7  C8  aromatic  1.381  0.020  1.381
 KNP  C8  H6  single    0.930  0.020  1.080

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
 KNP  C6  O2  C2  114.62  3.000
 KNP  C2  C1  O3  118.18  3.000
 KNP  C2  C1  O1  113.64  3.000
 KNP  O3  C1  O1  128.18  3.000
 KNP  H3  C2  H2  106.90  3.000
 KNP  H3  C2  C1  109.20  3.000
 KNP  H2  C2  C1  109.10  3.000
 KNP  H3  C2  O2  110.43  3.000
 KNP  H2  C2  O2  110.37  3.000
 KNP  C1  C2  O2  110.75  3.000
 KNP  H4  C3  C8  119.63  3.000
 KNP  H4  C3  C4  119.60  3.000
 KNP  C8  C3  C4  120.77  3.000
 KNP  H5  C4  C5  120.11  3.000
 KNP  H5  C4  C3  121.22  3.000
 KNP  C5  C4  C3  118.67  3.000
 KNP  C6  C5  C4  122.64  3.000
 KNP  C6  C5  F1  117.69  3.000
 KNP  C4  C5  F1  119.67  3.000
 KNP  C7  C6  C5  116.62  3.000
 KNP  C7  C6  O2  121.70  3.000
 KNP  C5  C6  O2  121.65  3.000
 KNP  C8  C7  C6  122.65  3.000
 KNP  C8  C7  F2  119.67  3.000
 KNP  C6  C7  F2  117.68  3.000
 KNP  H6  C8  C7  120.11  3.000
 KNP  H6  C8  C3  121.24  3.000
 KNP  C7  C8  C3  118.65  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
 KNP  CONST_01  C6  C5  C4  C3     0.00   0.0  0
 KNP  CONST_02  C6  C7  C8  C3     0.00   0.0  0
 KNP  CONST_03  C7  C8  C3  C4     0.00   0.0  0
 KNP  CONST_04  C7  C6  C5  C4     0.00   0.0  0
 KNP  CONST_05  C8  C3  C4  C5     0.00   0.0  0
 KNP  CONST_06  C8  C7  C6  C5     0.00   0.0  0
 KNP  CONST_07  C3  C4  C5  F1   180.00   0.0  0
 KNP  CONST_08  C7  C6  C5  F1   180.00   0.0  0
 KNP  CONST_09  C5  C6  C7  F2   180.00   0.0  0
 KNP  CONST_10  C3  C8  C7  F2   180.00   0.0  0
 KNP  CONST_11  C4  C5  C6  O2   180.00   0.0  0
 KNP  CONST_12  C8  C7  C6  O2   180.00   0.0  0
 KNP  CONST_13  H6  C8  C3  C4   180.00   0.0  0
 KNP  CONST_14  H4  C3  C4  C5   180.00   0.0  0
 KNP  CONST_15  H5  C4  C5  C6   180.00   0.0  0
 KNP  Var_01    C5  C6  O2  C2    91.19  30.0  2
 KNP  Var_02    H2  C2  O2  C6   -58.93  30.0  3
 KNP  Var_03    O2  C2  C1  O1  -179.65  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
 KNP  plan-1  F1  0.020
 KNP  plan-1  F2  0.020
 KNP  plan-1  O2  0.020
 KNP  plan-1  C3  0.020
 KNP  plan-1  C4  0.020
 KNP  plan-1  C5  0.020
 KNP  plan-1  C6  0.020
 KNP  plan-1  C7  0.020
 KNP  plan-1  C8  0.020
 KNP  plan-1  H4  0.020
 KNP  plan-1  H5  0.020
 KNP  plan-1  H6  0.020
 KNP  plan-2  O1  0.020
 KNP  plan-2  O3  0.020
 KNP  plan-2  C1  0.020
 KNP  plan-2  C2  0.020

