# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:28:02 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (3-hydroxyphenyl)(oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)c1cccc(O)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
 A29  A29  '(3-hydroxyphenyl)(oxo)acetic acid'  ligand  17  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A29
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
 A29  C8  C  C      0   0.328   2.4824  -0.1338   0.1152
 A29  O1  O  O      0  -0.588   2.6272  -0.7417   1.1884
 A29  O2  O  OC    -1  -0.580   3.2273  -0.0905  -0.8739
 A29  C7  C  C      0   0.252   1.2126   0.7182   0.0436
 A29  C1  C  CR6    0  -0.013  -0.1148   0.0420   0.0071
 A29  C2  C  CR16   0  -0.406  -1.2626   0.8328  -0.0448
 A29  C3  C  CR6    0   0.377  -2.5174   0.2450  -0.1200
 A29  C4  C  CR16   0  -0.329  -2.6277  -1.1457  -0.1547
 A29  C5  C  CR16   0  -0.230  -1.4856  -1.9266  -0.1075
 A29  C6  C  CR16   0  -0.304  -0.2274  -1.3453  -0.0234
 A29  O3  O  OH1    0  -0.631  -3.6563   0.9633  -0.1679
 A29  O7  O  O      0  -0.418   1.2960   1.9319   0.0409
 A29  HA  H  HCR6   0   0.274  -1.1700   1.9131  -0.0280
 A29  H6  H  HCR6   0   0.258   0.6479  -1.9766   0.0304
 A29  H4  H  HCR6   0   0.271  -3.6062  -1.6055  -0.2189
 A29  H3  H  HOH1   0   0.475  -3.4619   1.9065  -0.1289
 A29  H5  H  HCR6   0   0.264  -1.5801  -3.0041  -0.1325

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
 A29  C8  O1  deloc     1.242  0.020  1.242
 A29  C8  O2  deloc     1.239  0.020  1.239
 A29  C8  C7  single    1.531  0.020  1.531
 A29  C7  C1  single    1.490  0.020  1.490
 A29  C7  O7  double    1.217  0.020  1.217
 A29  C1  C2  aromatic  1.395  0.020  1.395
 A29  C1  C6  aromatic  1.392  0.020  1.392
 A29  C2  C3  aromatic  1.388  0.020  1.388
 A29  C3  C4  aromatic  1.396  0.020  1.396
 A29  C3  O3  single    1.347  0.020  1.347
 A29  C4  C5  aromatic  1.384  0.020  1.384
 A29  C5  C6  aromatic  1.389  0.020  1.389
 A29  C2  HA  single    0.930  0.020  1.080
 A29  C6  H6  single    0.930  0.020  1.080
 A29  C4  H4  single    0.930  0.020  1.080
 A29  O3  H3  single    0.850  0.020  0.980
 A29  C5  H5  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
 A29  C7  C8  O2  116.22  3.000
 A29  C7  C8  O1  114.18  3.000
 A29  O2  C8  O1  129.56  3.000
 A29  O7  C7  C1  120.91  3.000
 A29  O7  C7  C8  119.90  3.000
 A29  C1  C7  C8  119.18  3.000
 A29  C6  C1  C2  119.84  3.000
 A29  C6  C1  C7  121.65  3.000
 A29  C2  C1  C7  118.47  3.000
 A29  HA  C2  C3  120.00  3.000
 A29  HA  C2  C1  119.61  3.000
 A29  C3  C2  C1  120.39  3.000
 A29  O3  C3  C4  117.62  3.000
 A29  O3  C3  C2  122.71  3.000
 A29  C4  C3  C2  119.67  3.000
 A29  H4  C4  C5  120.53  3.000
 A29  H4  C4  C3  119.73  3.000
 A29  C5  C4  C3  119.74  3.000
 A29  H5  C5  C6  119.83  3.000
 A29  H5  C5  C4  119.27  3.000
 A29  C6  C5  C4  120.90  3.000
 A29  H6  C6  C5  119.50  3.000
 A29  H6  C6  C1  121.04  3.000
 A29  C5  C6  C1  119.45  3.000
 A29  H3  O3  C3  110.47  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
 A29  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 A29  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 A29  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 A29  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 A29  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 A29  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 A29  CONST_07  C3  C2  C1  C7  180.00   0.0  0
 A29  CONST_08  C5  C6  C1  C7  180.00   0.0  0
 A29  CONST_09  O3  C3  C2  C1  180.00   0.0  0
 A29  CONST_10  O3  C3  C4  C5  180.00   0.0  0
 A29  CONST_11  H5  C5  C6  C1  180.00   0.0  0
 A29  CONST_12  H6  C6  C1  C2  180.00   0.0  0
 A29  CONST_13  H4  C4  C3  C2  180.00   0.0  0
 A29  CONST_14  HA  C2  C3  C4  180.00   0.0  0
 A29  Var_01    C2  C1  C7  C8  179.37  30.0  2
 A29  Var_02    C1  C7  C8  O1  -68.13  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
 A29  plan-1  C7  0.020
 A29  plan-1  C1  0.020
 A29  plan-1  C2  0.020
 A29  plan-1  C3  0.020
 A29  plan-1  C4  0.020
 A29  plan-1  C5  0.020
 A29  plan-1  C6  0.020
 A29  plan-1  O3  0.020
 A29  plan-1  HA  0.020
 A29  plan-1  H6  0.020
 A29  plan-1  H4  0.020
 A29  plan-1  H5  0.020
 A29  plan-2  C8  0.020
 A29  plan-2  C7  0.020
 A29  plan-2  C1  0.020
 A29  plan-2  O7  0.020
 A29  plan-3  C8  0.020
 A29  plan-3  O1  0.020
 A29  plan-3  O2  0.020
 A29  plan-3  C7  0.020

