# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:51:38 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cc(Cl)c(Cl)cc1Cl
#
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
 F52  F52  '2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid'  ligand  18  14  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F52
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
 F52  O01  O   OC    -1  -0.619   4.7381   1.8528  -0.0512
 F52  C02  C   C      0   0.387   4.0800   0.7952  -0.0580
 F52  O03  O   O      0  -0.585   4.4954  -0.3703  -0.0864
 F52  C04  C   CH2    0  -0.345   2.5606   1.0321  -0.0318
 F52  O05  O   O2     0  -0.433   1.8574  -0.2024  -0.0065
 F52  C06  C   CR6    0   0.482   0.5294  -0.1770  -0.0153
 F52  C07  C   CR16   0  -0.354  -0.2434   0.9810  -0.0233
 F52  C08  C   CR6    0   0.025  -1.6293   0.9066  -0.0366
 F52  CL1  CL  CL     0  -0.089  -2.5355   2.3697  -0.0475
 F52  C10  C   CR6    0  -0.048  -2.2723  -0.3208  -0.0409
 F52  CL2  CL  CL     0  -0.097  -3.9903  -0.4309  -0.0608
 F52  C12  C   CR16   0  -0.161  -1.5135  -1.4836  -0.0301
 F52  C13  C   CR6    0  -0.172  -0.1368  -1.4108  -0.0170
 F52  CL3  CL  CL     0  -0.092   0.7950  -2.8604  -0.0041
 F52  H2   H   HCH2   0   0.239   2.3029   1.6328   0.8480
 F52  H3   H   HCH2   0   0.239   2.2742   1.6116  -0.9169
 F52  H4   H   HCR6   0   0.314   0.2220   1.9562  -0.0189
 F52  H5   H   HCR6   0   0.307  -2.0037  -2.4475  -0.0330

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
 F52  CL1  C08  single    1.721  0.020  1.721
 F52  CL2  C10  single    1.722  0.020  1.722
 F52  C08  C10  aromatic  1.386  0.020  1.386
 F52  C08  C07  aromatic  1.388  0.020  1.388
 F52  C10  C12  aromatic  1.388  0.020  1.388
 F52  O03  C02  deloc     1.238  0.020  1.238
 F52  C07  C06  aromatic  1.392  0.020  1.392
 F52  O01  C02  deloc     1.246  0.020  1.246
 F52  C02  C04  single    1.538  0.020  1.538
 F52  C12  C13  aromatic  1.379  0.020  1.379
 F52  C06  C13  aromatic  1.402  0.020  1.402
 F52  C06  O05  single    1.328  0.020  1.328
 F52  C13  CL3  single    1.723  0.020  1.723
 F52  C04  O05  single    1.421  0.020  1.421
 F52  C04  H2   single    0.970  0.020  1.090
 F52  C04  H3   single    0.970  0.020  1.090
 F52  C07  H4   single    0.930  0.020  1.080
 F52  C12  H5   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
 F52  C04  C02  O03  118.49  3.000
 F52  C04  C02  O01  113.02  3.000
 F52  O03  C02  O01  128.49  3.000
 F52  H3   C04  H2   107.28  3.000
 F52  H3   C04  O05  110.15  3.000
 F52  H2   C04  O05  110.22  3.000
 F52  H3   C04  C02  109.01  3.000
 F52  H2   C04  C02  109.29  3.000
 F52  O05  C04  C02  110.82  3.000
 F52  C06  O05  C04  118.56  3.000
 F52  C13  C06  C07  117.91  3.000
 F52  C13  C06  O05  117.27  3.000
 F52  C07  C06  O05  124.81  3.000
 F52  H4   C07  C08  118.59  3.000
 F52  H4   C07  C06  120.77  3.000
 F52  C08  C07  C06  120.65  3.000
 F52  C10  C08  CL1  120.58  3.000
 F52  C10  C08  C07  120.72  3.000
 F52  CL1  C08  C07  118.70  3.000
 F52  C12  C10  CL2  119.46  3.000
 F52  C12  C10  C08  119.22  3.000
 F52  CL2  C10  C08  121.31  3.000
 F52  H5   C12  C13  119.98  3.000
 F52  H5   C12  C10  119.92  3.000
 F52  C13  C12  C10  120.10  3.000
 F52  CL3  C13  C12  119.71  3.000
 F52  CL3  C13  C06  118.90  3.000
 F52  C12  C13  C06  121.39  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
 F52  CONST_01  C10  C08  C07  C06     0.00   0.0  0
 F52  CONST_02  C10  C12  C13  C06     0.00   0.0  0
 F52  CONST_03  C12  C10  C08  C07     0.00   0.0  0
 F52  CONST_04  C12  C13  C06  C07     0.00   0.0  0
 F52  CONST_05  C13  C12  C10  C08     0.00   0.0  0
 F52  CONST_06  C13  C06  C07  C08     0.00   0.0  0
 F52  CONST_07  C08  C07  C06  O05   180.00   0.0  0
 F52  CONST_08  C12  C13  C06  O05   180.00   0.0  0
 F52  CONST_09  CL1  C08  C07  C06   180.00   0.0  0
 F52  CONST_10  CL2  C10  C08  C07   180.00   0.0  0
 F52  CONST_11  CL3  C13  C06  C07   180.00   0.0  0
 F52  CONST_12  C12  C10  C08  CL1   180.00   0.0  0
 F52  CONST_13  CL3  C13  C12  C10   180.00   0.0  0
 F52  CONST_14  C13  C12  C10  CL2   180.00   0.0  0
 F52  CONST_15  H5   C12  C13  C06   180.00   0.0  0
 F52  CONST_16  H4   C07  C08  C10   180.00   0.0  0
 F52  Var_01    C07  C06  O05  C04    -1.23  30.0  2
 F52  Var_02    H2   C04  O05  C06    60.54  30.0  1
 F52  Var_03    O05  C04  C02  O01  -178.53  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
 F52  plan-1  O05  0.020
 F52  plan-1  C06  0.020
 F52  plan-1  C07  0.020
 F52  plan-1  C08  0.020
 F52  plan-1  CL1  0.020
 F52  plan-1  C10  0.020
 F52  plan-1  CL2  0.020
 F52  plan-1  C12  0.020
 F52  plan-1  C13  0.020
 F52  plan-1  CL3  0.020
 F52  plan-1  H4   0.020
 F52  plan-1  H5   0.020
 F52  plan-2  O01  0.020
 F52  plan-2  C02  0.020
 F52  plan-2  O03  0.020
 F52  plan-2  C04  0.020

