# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:01:00 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: oxo(phenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)c1ccccc1
#
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
 173  173  'oxo(phenyl)acetic acid   '  ligand  16  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_173
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
 173  O1B  O  OC    -1  -0.580   0.4578   1.0928   2.6525
 173  C1   C  C      0   0.324   0.4111   0.0037   2.0622
 173  O1A  O  O      0  -0.590   1.0992  -1.0165   2.2281
 173  C2   C  C      0   0.259  -0.6689  -0.1244   0.9883
 173  O2   O  O      0  -0.423  -1.8340  -0.2746   1.3077
 173  C1G  C  CR6    0  -0.027  -0.2678  -0.0669  -0.4435
 173  C2D  C  CR16   0  -0.263  -1.2558  -0.0795  -1.4295
 173  C2E  C  CR16   0  -0.244  -0.9122   0.0061  -2.7681
 173  C3   C  CR16   0  -0.248   0.4246   0.1067  -3.1381
 173  C1E  C  CR16   0  -0.241   1.4143   0.1184  -2.1646
 173  C1D  C  CR16   0  -0.279   1.0705   0.0311  -0.8233
 173  H2D  H  HCR6   0   0.261  -2.2976  -0.1524  -1.1455
 173  H2E  H  HCR6   0   0.262  -1.6845  -0.0024  -3.5258
 173  H3   H  HCR6   0   0.265   0.6923   0.1761  -4.1845
 173  H1E  H  HCR6   0   0.262   2.4556   0.1939  -2.4490
 173  H1D  H  HCR6   0   0.262   1.8543   0.0249  -0.0780

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
 173  O1B  C1   deloc     1.240  0.020  1.240
 173  C1   O1A  deloc     1.242  0.020  1.242
 173  C1   C2   single    1.528  0.020  1.528
 173  C2   O2   double    1.217  0.020  1.217
 173  C2   C1G  single    1.488  0.020  1.488
 173  C1G  C2D  aromatic  1.396  0.020  1.396
 173  C1G  C1D  aromatic  1.395  0.020  1.395
 173  C2D  C2E  aromatic  1.385  0.020  1.385
 173  C2D  H2D  single    0.930  0.020  1.080
 173  C2E  C3   aromatic  1.391  0.020  1.391
 173  C2E  H2E  single    0.930  0.020  1.080
 173  C3   C1E  aromatic  1.388  0.020  1.388
 173  C3   H3   single    0.930  0.020  1.080
 173  C1E  C1D  aromatic  1.387  0.020  1.387
 173  C1E  H1E  single    0.930  0.020  1.080
 173  C1D  H1D  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
 173  C2   C1   O1A  114.62  3.000
 173  C2   C1   O1B  115.77  3.000
 173  O1A  C1   O1B  129.59  3.000
 173  C1G  C2   O2   121.02  3.000
 173  C1G  C2   C1   118.84  3.000
 173  O2   C2   C1   120.15  3.000
 173  C1D  C1G  C2D  119.18  3.000
 173  C1D  C1G  C2   121.56  3.000
 173  C2D  C1G  C2   119.24  3.000
 173  H2D  C2D  C2E  119.79  3.000
 173  H2D  C2D  C1G  119.77  3.000
 173  C2E  C2D  C1G  120.44  3.000
 173  H2E  C2E  C3   120.02  3.000
 173  H2E  C2E  C2D  119.96  3.000
 173  C3   C2E  C2D  120.02  3.000
 173  H3   C3   C1E  120.07  3.000
 173  H3   C3   C2E  119.97  3.000
 173  C1E  C3   C2E  119.96  3.000
 173  H1E  C1E  C1D  119.80  3.000
 173  H1E  C1E  C3   120.16  3.000
 173  C1D  C1E  C3   120.04  3.000
 173  H1D  C1D  C1E  119.13  3.000
 173  H1D  C1D  C1G  120.49  3.000
 173  C1E  C1D  C1G  120.37  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
 173  CONST_01  C3   C2E  C2D  C1G     0.00   0.0  0
 173  CONST_02  C3   C1E  C1D  C1G     0.00   0.0  0
 173  CONST_03  C1E  C1D  C1G  C2D     0.00   0.0  0
 173  CONST_04  C1E  C3   C2E  C2D     0.00   0.0  0
 173  CONST_05  C1D  C1G  C2D  C2E     0.00   0.0  0
 173  CONST_06  C1D  C1E  C3   C2E     0.00   0.0  0
 173  CONST_07  C2E  C2D  C1G  C2    180.00   0.0  0
 173  CONST_08  C1E  C1D  C1G  C2    180.00   0.0  0
 173  CONST_09  H2E  C2E  C2D  C1G   180.00   0.0  0
 173  CONST_10  H1E  C1E  C1D  C1G   180.00   0.0  0
 173  CONST_11  H1D  C1D  C1G  C2D   180.00   0.0  0
 173  CONST_12  H3   C3   C2E  C2D   180.00   0.0  0
 173  CONST_13  H2D  C2D  C2E  C3    180.00   0.0  0
 173  Var_01    C2D  C1G  C2   C1   -175.11  30.0  2
 173  Var_02    C1G  C2   C1   O1B   105.02  30.0  2

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
 173  plan-1  C2   0.020
 173  plan-1  C1G  0.020
 173  plan-1  C2D  0.020
 173  plan-1  C2E  0.020
 173  plan-1  C3   0.020
 173  plan-1  C1E  0.020
 173  plan-1  C1D  0.020
 173  plan-1  H2D  0.020
 173  plan-1  H2E  0.020
 173  plan-1  H3   0.020
 173  plan-1  H1E  0.020
 173  plan-1  H1D  0.020
 173  plan-2  C1   0.020
 173  plan-2  C2   0.020
 173  plan-2  O2   0.020
 173  plan-2  C1G  0.020
 173  plan-3  O1B  0.020
 173  plan-3  C1   0.020
 173  plan-3  O1A  0.020
 173  plan-3  C2   0.020

