# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:01:59 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  18  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   0.534   2.4284  -0.1404   0.2771
 A29  O1  O  O     0  -0.451   2.4470  -0.7711   1.2991
 A29  O2  O  OH1   0  -0.517   3.4345   0.0204  -0.5544
 A29  C7  C  C     0   0.214   1.2078   0.6697  -0.1588
 A29  C1  C  CR6   0  -0.036  -0.1121   0.0200  -0.0847
 A29  C2  C  CR16  0  -0.356  -1.2475   0.8329  -0.0964
 A29  C3  C  CR6   0   0.429  -2.5104   0.2597  -0.0726
 A29  C4  C  CR16  0  -0.387  -2.6378  -1.1318  -0.0649
 A29  C5  C  CR16  0  -0.258  -1.5078  -1.9291  -0.0710
 A29  C6  C  CR16  0  -0.213  -0.2391  -1.3662  -0.0711
 A29  O3  O  OH1   0  -0.579  -3.6410   0.9866  -0.0602
 A29  O7  O  O     0  -0.450   1.3723   1.8327  -0.4394
 A29  H2  H  HOH1  0   0.518   4.2182  -0.4581  -0.2387
 A29  HA  H  HCR6  0   0.274  -1.1413   1.9115  -0.1158
 A29  H6  H  HCR6  0   0.306   0.6239  -2.0158  -0.0672
 A29  H4  H  HCR6  0   0.219  -3.6240  -1.5789  -0.0542
 A29  H3  H  HOH1  0   0.509  -3.4388   1.9292  -0.0657
 A29  H5  H  HCR6  0   0.244  -1.6159  -3.0052  -0.0685

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  double    1.201  0.020  1.201
 A29  C8  O2  single    1.315  0.020  1.315
 A29  C8  C7  single    1.528  0.020  1.528
 A29  C7  C1  single    1.473  0.020  1.473
 A29  C7  O7  double    1.208  0.020  1.208
 A29  C1  C2  aromatic  1.396  0.020  1.396
 A29  C1  C6  aromatic  1.392  0.020  1.392
 A29  C2  C3  aromatic  1.387  0.020  1.387
 A29  C3  C4  aromatic  1.397  0.020  1.397
 A29  C3  O3  single    1.344  0.020  1.344
 A29  C4  C5  aromatic  1.383  0.020  1.383
 A29  C5  C6  aromatic  1.388  0.020  1.388
 A29  O2  H2  single    0.850  0.020  0.980
 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  111.46  3.000
 A29  C7  C8  O1  122.23  3.000
 A29  O2  C8  O1  126.18  3.000
 A29  H2  O2  C8  110.59  3.000
 A29  O7  C7  C1  123.96  3.000
 A29  O7  C7  C8  117.90  3.000
 A29  C1  C7  C8  117.87  3.000
 A29  C6  C1  C2  120.38  3.000
 A29  C6  C1  C7  121.43  3.000
 A29  C2  C1  C7  118.12  3.000
 A29  HA  C2  C3  120.04  3.000
 A29  HA  C2  C1  119.99  3.000
 A29  C3  C2  C1  119.97  3.000
 A29  O3  C3  C4  117.50  3.000
 A29  O3  C3  C2  122.86  3.000
 A29  C4  C3  C2  119.64  3.000
 A29  H4  C4  C5  120.40  3.000
 A29  H4  C4  C3  119.63  3.000
 A29  C5  C4  C3  119.97  3.000
 A29  H5  C5  C6  119.67  3.000
 A29  H5  C5  C4  119.46  3.000
 A29  C6  C5  C4  120.87  3.000
 A29  H6  C6  C5  119.10  3.000
 A29  H6  C6  C1  121.74  3.000
 A29  C5  C6  C1  119.16  3.000
 A29  H3  O3  C3  110.63  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  CONST_15  H2  O2  C8  O1    0.00   0.0  0
 A29  Var_01    C2  C1  C7  C8  161.62  30.0  2
 A29  Var_02    C1  C7  C8  O1  -47.02  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
 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
 A29  plan-3  H2  0.020

