# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:03:26 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  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_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   0.428  -3.2100   0.0441  -0.1843
 3EU  C13  C   CH2    0  -0.700  -2.2422  -0.0172   1.0280
 3EU  C15  C   C      0   0.172  -0.7977  -0.0125   0.6467
 3EU  C16  C   C1     0  -0.262  -0.1205   1.1896   0.4630
 3EU  C17  C   C      0  -0.028   1.2126   1.1806   0.0910
 3EU  C18  C   C1     0  -0.202   1.9114   0.0006  -0.1097
 3EU  C19  C   C      0  -0.027   1.2213  -1.1857   0.0795
 3EU  C20  C   C1     0  -0.267  -0.1122  -1.2079   0.4515
 3EU  O14  O   O      0  -0.594  -2.7064   0.0828  -1.3190
 3EU  CL1  CL  CL     0  -0.125   2.0623  -2.6840  -0.1535
 3EU  CL2  CL  CL     0  -0.125   2.0427   2.6867  -0.1289
 3EU  H4   H   HCH2   0   0.254  -2.4594   0.8292   1.6854
 3EU  H5   H   HCH2   0   0.254  -2.4746  -0.9143   1.6082
 3EU  H6   H   H      0   0.272  -0.6333   2.1298   0.6178
 3EU  H7   H   H      0   0.296   2.9537   0.0057  -0.3950
 3EU  H8   H   H      0   0.273  -0.6188  -2.1529   0.5990
 3EU  OXT  O   OC    -1  -0.618  -4.4204   0.0470   0.1082

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    1.734  0.020  1.734
 3EU  C19  C20  aromatic  1.385  0.020  1.385
 3EU  C19  C18  aromatic  1.385  0.020  1.385
 3EU  C20  C15  aromatic  1.392  0.020  1.392
 3EU  C18  C17  aromatic  1.386  0.020  1.386
 3EU  C15  C16  aromatic  1.392  0.020  1.392
 3EU  C15  C13  single    1.494  0.020  1.494
 3EU  C17  C16  aromatic  1.384  0.020  1.384
 3EU  C17  CL2  single    1.734  0.020  1.734
 3EU  C13  C12  single    1.552  0.020  1.552
 3EU  O14  C12  deloc     1.242  0.020  1.242
 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  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
 3EU  OXT  C12  O14  127.49  3.000
 3EU  OXT  C12  C13  115.00  3.000
 3EU  O14  C12  C13  117.51  3.000
 3EU  H5   C13  H4   105.89  3.000
 3EU  H5   C13  C15  110.09  3.000
 3EU  H4   C13  C15  110.07  3.000
 3EU  H5   C13  C12  108.31  3.000
 3EU  H4   C13  C12  108.36  3.000
 3EU  C15  C13  C12  113.79  3.000
 3EU  C20  C15  C16  118.93  3.000
 3EU  C16  C15  C13  120.45  3.000
 3EU  C20  C15  C13  120.62  3.000
 3EU  H6   C16  C17  120.04  3.000
 3EU  H6   C16  C15  120.06  3.000
 3EU  C17  C16  C15  119.90  3.000
 3EU  CL2  C17  C18  118.67  3.000
 3EU  CL2  C17  C16  119.31  3.000
 3EU  C18  C17  C16  122.01  3.000
 3EU  H7   C18  C19  121.36  3.000
 3EU  H7   C18  C17  121.37  3.000
 3EU  C19  C18  C17  117.27  3.000
 3EU  CL1  C19  C20  119.30  3.000
 3EU  C20  C19  C18  122.01  3.000
 3EU  CL1  C19  C18  118.69  3.000
 3EU  H8   C20  C19  120.09  3.000
 3EU  H8   C20  C15  120.02  3.000
 3EU  C19  C20  C15  119.89  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  Var_01    C20  C15  C13  C12  -91.89  30.0  3
 3EU  Var_02    O14  C12  C13  C15    0.36  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

