# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 04:34:33 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: 3-chloranyl-2,6-bis(fluoranyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(F)ccc(Cl)c1F
#
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
 QPK  QPK  3-chloranyl-2,6-bis(fluoranyl)phenol  ligand  13  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QPK
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
 QPK  C1  C   CR16  0  -0.228  -8.2671  30.8198  -11.7576
 QPK  C2  C   CR6   0  -0.248  -8.6457  31.4515  -12.9311
 QPK  C3  C   CR6   0   0.563  -8.4001  32.8012  -13.1062
 QPK  C4  C   CR6   0   0.089  -7.7790  33.5634  -12.1227
 QPK  C5  C   CR6   0   0.467  -7.4125  32.9000  -10.9560
 QPK  C   C   CR16  0  -0.427  -7.6432  31.5555  -10.7630
 QPK  O   O   OH1   0  -0.609  -7.5757  34.8645  -12.3599
 QPK  F   F   F     0  -0.312  -6.8101  33.6173   -9.9953
 QPK  F1  F   F     0  -0.288  -8.7570  33.4018  -14.2405
 QPK  CL  CL  CL    0  -0.083  -9.4262  30.5833  -14.1957
 QPK  H1  H   HCR6  0   0.295  -8.4567  29.7651  -11.6209
 QPK  H2  H   HCR6  0   0.298  -7.3357  31.0851   -9.8387
 QPK  H3  H   HOH1  0   0.484  -7.1238  35.2904  -11.6212

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
 QPK  F1  C3  single    1.332  0.020  1.332
 QPK  CL  C2  single    1.721  0.020  1.721
 QPK  C3  C2  aromatic  1.383  0.020  1.383
 QPK  C3  C4  aromatic  1.391  0.020  1.391
 QPK  C2  C1  aromatic  1.385  0.020  1.385
 QPK  O   C4  single    1.338  0.020  1.338
 QPK  C4  C5  aromatic  1.391  0.020  1.391
 QPK  C1  C   aromatic  1.386  0.020  1.386
 QPK  C5  C   aromatic  1.378  0.020  1.378
 QPK  C5  F   single    1.342  0.020  1.342
 QPK  C1  H1  single    0.930  0.020  1.080
 QPK  C   H2  single    0.930  0.020  1.080
 QPK  O   H3  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
 QPK  H1  C1  C   120.44  3.000
 QPK  H1  C1  C2  120.29  3.000
 QPK  C   C1  C2  119.27  3.000
 QPK  CL  C2  C3  118.68  3.000
 QPK  C3  C2  C1  120.24  3.000
 QPK  CL  C2  C1  121.08  3.000
 QPK  F1  C3  C4  118.34  3.000
 QPK  C4  C3  C2  121.65  3.000
 QPK  F1  C3  C2  120.01  3.000
 QPK  O   C4  C5  124.91  3.000
 QPK  C5  C4  C3  116.70  3.000
 QPK  O   C4  C3  118.38  3.000
 QPK  F   C5  C   119.77  3.000
 QPK  F   C5  C4  117.63  3.000
 QPK  C   C5  C4  122.60  3.000
 QPK  H2  C   C5  119.77  3.000
 QPK  H2  C   C1  120.69  3.000
 QPK  C5  C   C1  119.54  3.000
 QPK  H3  O   C4  111.38  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
 QPK  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 QPK  CONST_02  C4  C5  C   C1    0.00  0.0  0
 QPK  CONST_03  C5  C4  C3  C2    0.00  0.0  0
 QPK  CONST_04  C5  C   C1  C2    0.00  0.0  0
 QPK  CONST_05  C   C1  C2  C3    0.00  0.0  0
 QPK  CONST_06  C   C5  C4  C3    0.00  0.0  0
 QPK  CONST_07  F1  C3  C2  C1  180.00  0.0  0
 QPK  CONST_08  F   C5  C   C1  180.00  0.0  0
 QPK  CONST_09  O   C4  C3  C2  180.00  0.0  0
 QPK  CONST_10  F   C5  C4  C3  180.00  0.0  0
 QPK  CONST_11  CL  C2  C3  C4  180.00  0.0  0
 QPK  CONST_12  F1  C3  C4  C5  180.00  0.0  0
 QPK  CONST_13  CL  C2  C1  C   180.00  0.0  0
 QPK  CONST_14  O   C4  C5  C   180.00  0.0  0
 QPK  CONST_15  H2  C   C1  C2  180.00  0.0  0
 QPK  CONST_16  H1  C1  C2  C3  180.00  0.0  0

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
 QPK  plan-1  C1  0.020
 QPK  plan-1  C2  0.020
 QPK  plan-1  C3  0.020
 QPK  plan-1  C4  0.020
 QPK  plan-1  C5  0.020
 QPK  plan-1  C   0.020
 QPK  plan-1  O   0.020
 QPK  plan-1  F   0.020
 QPK  plan-1  F1  0.020
 QPK  plan-1  CL  0.020
 QPK  plan-1  H1  0.020
 QPK  plan-1  H2  0.020

