# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:45:59 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (2,6-dichlorophenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1c(Cl)cccc1Cl
#
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
 2CL  2CL  '(2,6-dichlorophenyl)acetic acid'  ligand  17  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2CL
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
 2CL  C1   C   CR6    0   0.341   2.9186  -1.6570   2.0061
 2CL  C2   C   CR6    0  -0.140   2.8935  -1.6003   0.6121
 2CL  C3   C   CR16   0  -0.191   1.8701  -1.0007  -0.1054
 2CL  C4   C   CR16   0  -0.299   0.8067  -0.4364   0.5788
 2CL  C5   C   CR16   0  -0.193   0.7722  -0.4828   1.9628
 2CL  C6   C   CR6    0  -0.133   1.8143  -1.0901   2.6441
 2CL  C7   C   CH2    0  -0.700   4.0259  -2.3068   2.7636
 2CL  C8   C   C      0   0.435   3.7513  -3.7987   3.0980
 2CL  CL1  CL  CL     0  -0.129   4.1878  -2.3222  -0.2964
 2CL  CL2  CL  CL     0  -0.128   1.7140  -1.1466   4.3773
 2CL  O1   O   O      0  -0.593   2.6766  -4.2836   2.7083
 2CL  O2   O   OC    -1  -0.617   4.6574  -4.3698   3.7321
 2CL  H3   H   HCR6   0   0.279   1.9010  -0.9788  -1.1860
 2CL  H4   H   HCR6   0   0.273   0.0002   0.0348   0.0337
 2CL  H5   H   HCR6   0   0.280  -0.0600  -0.0563   2.5054
 2CL  H71  H   HCH2   0   0.257   4.2139  -1.7728   3.6971
 2CL  H72  H   HCH2   0   0.257   4.9580  -2.2471   2.1998

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
 2CL  C1  C2   aromatic  1.395  0.020  1.395
 2CL  C1  C6   aromatic  1.396  0.020  1.396
 2CL  C1  C7   single    1.491  0.020  1.491
 2CL  C2  C3   aromatic  1.386  0.020  1.386
 2CL  C2  CL1  single    1.738  0.020  1.738
 2CL  C3  C4   aromatic  1.385  0.020  1.385
 2CL  C3  H3   single    0.930  0.020  1.080
 2CL  C4  C5   aromatic  1.385  0.020  1.385
 2CL  C4  H4   single    0.930  0.020  1.080
 2CL  C5  C6   aromatic  1.385  0.020  1.385
 2CL  C5  H5   single    0.930  0.020  1.080
 2CL  C6  CL2  single    1.737  0.020  1.737
 2CL  C7  C8   single    1.553  0.020  1.553
 2CL  C7  H71  single    0.970  0.020  1.090
 2CL  C7  H72  single    0.970  0.020  1.090
 2CL  C8  O1   deloc     1.242  0.020  1.242
 2CL  C8  O2   deloc     1.245  0.020  1.245

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
 2CL  C7   C1  C6   122.17  3.000
 2CL  C7   C1  C2   122.60  3.000
 2CL  C6   C1  C2   115.21  3.000
 2CL  CL1  C2  C3   117.31  3.000
 2CL  CL1  C2  C1   119.46  3.000
 2CL  C3   C2  C1   123.23  3.000
 2CL  H3   C3  C4   120.50  3.000
 2CL  H3   C3  C2   120.33  3.000
 2CL  C4   C3  C2   119.18  3.000
 2CL  H4   C4  C5   119.97  3.000
 2CL  H4   C4  C3   120.08  3.000
 2CL  C5   C4  C3   119.94  3.000
 2CL  H5   C5  C6   120.34  3.000
 2CL  H5   C5  C4   120.49  3.000
 2CL  C6   C5  C4   119.16  3.000
 2CL  CL2  C6  C5   117.49  3.000
 2CL  CL2  C6  C1   119.25  3.000
 2CL  C5   C6  C1   123.26  3.000
 2CL  H72  C7  H71  105.55  3.000
 2CL  H72  C7  C8   108.35  3.000
 2CL  H71  C7  C8   108.43  3.000
 2CL  H72  C7  C1   110.37  3.000
 2CL  H71  C7  C1   110.45  3.000
 2CL  C8   C7  C1   113.37  3.000
 2CL  O2   C8  O1   127.65  3.000
 2CL  O2   C8  C7   114.93  3.000
 2CL  O1   C8  C7   117.42  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
 2CL  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 2CL  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 2CL  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 2CL  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 2CL  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 2CL  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 2CL  CONST_07  CL2  C6  C1  C2  180.00   0.0  0
 2CL  CONST_08  C7   C1  C2  C3  180.00   0.0  0
 2CL  CONST_09  CL1  C2  C3  C4  180.00   0.0  0
 2CL  CONST_10  CL2  C6  C5  C4  180.00   0.0  0
 2CL  CONST_11  C7   C1  C6  C5  180.00   0.0  0
 2CL  CONST_12  CL1  C2  C1  C6  180.00   0.0  0
 2CL  CONST_13  H3   C3  C2  C1  180.00   0.0  0
 2CL  CONST_14  H5   C5  C6  C1  180.00   0.0  0
 2CL  CONST_15  H4   C4  C3  C2  180.00   0.0  0
 2CL  Var_01    C8   C7  C1  C2  -92.76  30.0  2
 2CL  Var_02    O1   C8  C7  C1    0.30  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
 2CL  plan-1  C1   0.020
 2CL  plan-1  C2   0.020
 2CL  plan-1  C3   0.020
 2CL  plan-1  C4   0.020
 2CL  plan-1  C5   0.020
 2CL  plan-1  C6   0.020
 2CL  plan-1  C7   0.020
 2CL  plan-1  CL1  0.020
 2CL  plan-1  CL2  0.020
 2CL  plan-1  H3   0.020
 2CL  plan-1  H4   0.020
 2CL  plan-1  H5   0.020
 2CL  plan-2  C7   0.020
 2CL  plan-2  C8   0.020
 2CL  plan-2  O1   0.020
 2CL  plan-2  O2   0.020

