# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 09:55:24 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (3,5-dichlorophenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cc(Cl)cc(Cl)c1
#
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
 3EU  3EU  '(3,5-dichlorophenyl)acetic acid'  ligand  18  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 GRAND
;

data_comp_3EU
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
 3EU  C12  C   C     0   0.561  -3.1309  -0.0246  -0.2500
 3EU  C13  C   CH2   0  -0.689  -2.2390  -0.0005   0.9678
 3EU  C15  C   CR6   0   0.132  -0.7847  -0.0053   0.6055
 3EU  C16  C   CR16  0  -0.249  -0.1016   1.1936   0.4450
 3EU  C17  C   CR6   0  -0.028   1.2399   1.1731   0.1002
 3EU  C18  C   CR16  0  -0.187   1.9265  -0.0148  -0.0908
 3EU  C19  C   CR6   0  -0.028   1.2249  -1.1981   0.0754
 3EU  C20  C   CR16  0  -0.245  -0.1163  -1.2096   0.4201
 3EU  O14  O   O     0  -0.432  -2.7429  -0.0220  -1.3893
 3EU  CL1  CL  CL    0  -0.113   2.0555  -2.6992  -0.1501
 3EU  CL2  CL  CL    0  -0.113   2.0887   2.6683  -0.0934
 3EU  H4   H   HCH2  0   0.314  -2.4894   0.8849   1.5574
 3EU  H5   H   HCH2  0   0.313  -2.4871  -0.8579   1.5986
 3EU  H6   H   HCR6  0   0.284  -0.6109   2.1365   0.5957
 3EU  H7   H   HCR6  0   0.302   2.9749  -0.0186  -0.3531
 3EU  H8   H   HCR6  0   0.284  -0.6370  -2.1492   0.5510
 3EU  OXT  O   OH1   0  -0.590  -4.4117  -0.0451   0.0938
 3EU  HXT  H   HOH1  0   0.484  -4.9701  -0.0567  -0.6983

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
 3EU  CL1  C19  single    1.730  0.020  1.730
 3EU  C19  C20  aromatic  1.385  0.020  1.385
 3EU  C19  C18  aromatic  1.386  0.020  1.386
 3EU  C20  C15  aromatic  1.390  0.020  1.390
 3EU  C18  C17  aromatic  1.385  0.020  1.385
 3EU  C15  C16  aromatic  1.389  0.020  1.389
 3EU  C15  C13  single    1.499  0.020  1.499
 3EU  C17  C16  aromatic  1.385  0.020  1.385
 3EU  C17  CL2  single    1.730  0.020  1.730
 3EU  C13  C12  single    1.510  0.020  1.510
 3EU  O14  C12  double    1.204  0.020  1.204
 3EU  C13  H4   single    0.970  0.020  1.090
 3EU  C13  H5   single    0.970  0.020  1.090
 3EU  C16  H6   single    0.930  0.020  1.080
 3EU  C18  H7   single    0.930  0.020  1.080
 3EU  C20  H8   single    0.930  0.020  1.080
 3EU  C12  OXT  single    1.326  0.020  1.326
 3EU  OXT  HXT  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
 3EU  OXT  C12  O14  123.83  3.000
 3EU  OXT  C12  C13  111.20  3.000
 3EU  O14  C12  C13  124.97  3.000
 3EU  H5   C13  H4   105.80  3.000
 3EU  H5   C13  C15  110.93  3.000
 3EU  H4   C13  C15  110.81  3.000
 3EU  H5   C13  C12  108.60  3.000
 3EU  H4   C13  C12  108.22  3.000
 3EU  C15  C13  C12  112.22  3.000
 3EU  C20  C15  C16  119.74  3.000
 3EU  C16  C15  C13  120.15  3.000
 3EU  C20  C15  C13  120.11  3.000
 3EU  H6   C16  C17  120.22  3.000
 3EU  H6   C16  C15  120.29  3.000
 3EU  C17  C16  C15  119.48  3.000
 3EU  CL2  C17  C18  118.85  3.000
 3EU  CL2  C17  C16  119.35  3.000
 3EU  C18  C17  C16  121.80  3.000
 3EU  H7   C18  C19  121.15  3.000
 3EU  H7   C18  C17  121.15  3.000
 3EU  C19  C18  C17  117.70  3.000
 3EU  CL1  C19  C20  119.35  3.000
 3EU  C20  C19  C18  121.82  3.000
 3EU  CL1  C19  C18  118.83  3.000
 3EU  H8   C20  C19  120.22  3.000
 3EU  H8   C20  C15  120.32  3.000
 3EU  C19  C20  C15  119.46  3.000
 3EU  HXT  OXT  C12  110.17  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
 3EU  CONST_01  C18  C19  C20  C15    0.00   0.0  0
 3EU  CONST_02  C18  C17  C16  C15    0.00   0.0  0
 3EU  CONST_03  C19  C20  C15  C16    0.00   0.0  0
 3EU  CONST_04  C19  C18  C17  C16    0.00   0.0  0
 3EU  CONST_05  C20  C19  C18  C17    0.00   0.0  0
 3EU  CONST_06  C20  C15  C16  C17    0.00   0.0  0
 3EU  CONST_07  C19  C20  C15  C13  180.00   0.0  0
 3EU  CONST_08  C17  C16  C15  C13  180.00   0.0  0
 3EU  CONST_09  CL1  C19  C20  C15  180.00   0.0  0
 3EU  CONST_10  CL2  C17  C16  C15  180.00   0.0  0
 3EU  CONST_11  CL1  C19  C18  C17  180.00   0.0  0
 3EU  CONST_12  CL2  C17  C18  C19  180.00   0.0  0
 3EU  CONST_13  H8   C20  C15  C16  180.00   0.0  0
 3EU  CONST_14  H7   C18  C17  C16  180.00   0.0  0
 3EU  CONST_15  H6   C16  C17  C18  180.00   0.0  0
 3EU  CONST_16  HXT  OXT  C12  C13  180.00   0.0  0
 3EU  Var_01    C20  C15  C13  C12  -88.07  30.0  3
 3EU  Var_02    O14  C12  C13  C15   -1.36  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
 3EU  plan-1  C13  0.020
 3EU  plan-1  C15  0.020
 3EU  plan-1  C16  0.020
 3EU  plan-1  C17  0.020
 3EU  plan-1  C18  0.020
 3EU  plan-1  C19  0.020
 3EU  plan-1  C20  0.020
 3EU  plan-1  CL1  0.020
 3EU  plan-1  CL2  0.020
 3EU  plan-1  H6   0.020
 3EU  plan-1  H7   0.020
 3EU  plan-1  H8   0.020
 3EU  plan-2  C12  0.020
 3EU  plan-2  C13  0.020
 3EU  plan-2  O14  0.020
 3EU  plan-2  OXT  0.020
 3EU  plan-2  HXT  0.020

