# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:32:38 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3,5-dihydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(O)cc(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
 34D  34D  '3,5-dihydroxybenzoic acid'  ligand  16  11  .  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_34D
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
 34D  C2  C  CR16   0  -0.305   0.0202   1.1508   0.0690
 34D  C3  C  CR6    0   0.333  -1.3741   1.1115   0.1220
 34D  O3  O  OH1    0  -0.701  -2.1220   2.2388   0.1461
 34D  C4  C  CR16   0  -0.379  -2.0562  -0.0995   0.1233
 34D  C5  C  CR6    0   0.295  -1.3237  -1.2783   0.0799
 34D  C1  C  CR6    0  -0.168   0.7407  -0.0319  -0.0053
 34D  C6  C  CR16   0  -0.317   0.0621  -1.2437  -0.0020
 34D  C   C  C      0   0.442   2.2686  -0.0093  -0.0640
 34D  O1  O  O      0  -0.604   2.8331  -1.1213  -0.0289
 34D  O2  O  OC    -1  -0.666   2.8008   1.1031   0.0668
 34D  O5  O  OH1    0  -0.631  -1.9367  -2.4989   0.1102
 34D  H2  H  HCR6   0   0.265   0.5191   2.1141   0.0663
 34D  H3  H  HOH1   0   0.459  -1.5691   2.9818   0.4090
 34D  H4  H  HCR6   0   0.266  -3.1393  -0.0955   0.1641
 34D  H6  H  HCR6   0   0.255   0.5822  -2.1906  -0.0780
 34D  H5  H  HOH1   0   0.456  -2.7508  -2.4073   0.6167

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
 34D  C2  C3  aromatic  1.396  0.020  1.396
 34D  C2  C1  aromatic  1.387  0.020  1.387
 34D  C2  H2  single    0.930  0.020  1.080
 34D  C3  O3  single    1.353  0.020  1.353
 34D  C3  C4  aromatic  1.390  0.020  1.390
 34D  O3  H3  single    0.850  0.020  0.980
 34D  C4  C5  aromatic  1.388  0.020  1.388
 34D  C4  H4  single    0.930  0.020  1.080
 34D  C5  C6  aromatic  1.389  0.020  1.389
 34D  C5  O5  single    1.366  0.020  1.366
 34D  C1  C6  aromatic  1.389  0.020  1.389
 34D  C1  C   single    1.529  0.020  1.529
 34D  C6  H6  single    0.930  0.020  1.080
 34D  C   O1  deloc     1.248  0.020  1.248
 34D  C   O2  deloc     1.240  0.020  1.240
 34D  O5  H5  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
 34D  H2  C2  C1  121.21  3.000
 34D  H2  C2  C3  118.98  3.000
 34D  C1  C2  C3  119.80  3.000
 34D  C4  C3  O3  117.04  3.000
 34D  C4  C3  C2  120.98  3.000
 34D  O3  C3  C2  121.96  3.000
 34D  H3  O3  C3  109.29  3.000
 34D  H4  C4  C5  122.10  3.000
 34D  H4  C4  C3  119.16  3.000
 34D  C5  C4  C3  118.74  3.000
 34D  O5  C5  C6  118.12  3.000
 34D  O5  C5  C4  121.41  3.000
 34D  C6  C5  C4  120.48  3.000
 34D  C   C1  C6  120.08  3.000
 34D  C   C1  C2  120.57  3.000
 34D  C6  C1  C2  119.35  3.000
 34D  H6  C6  C1  121.87  3.000
 34D  H6  C6  C5  117.50  3.000
 34D  C1  C6  C5  120.63  3.000
 34D  O2  C   O1  127.04  3.000
 34D  O2  C   C1  115.98  3.000
 34D  O1  C   C1  115.97  3.000
 34D  H5  O5  C5  107.81  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
 34D  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 34D  CONST_02  C5  C6  C1  C2    0.00   0.0  0
 34D  CONST_03  C6  C1  C2  C3    0.00   0.0  0
 34D  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 34D  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 34D  CONST_06  C1  C6  C5  C4    0.00   0.0  0
 34D  CONST_07  C   C1  C2  C3  180.00   0.0  0
 34D  CONST_08  O5  C5  C4  C3  180.00   0.0  0
 34D  CONST_09  C1  C2  C3  O3  180.00   0.0  0
 34D  CONST_10  C5  C4  C3  O3  180.00   0.0  0
 34D  CONST_11  C   C1  C6  C5  180.00   0.0  0
 34D  CONST_12  O5  C5  C6  C1  180.00   0.0  0
 34D  CONST_13  H4  C4  C3  C2  180.00   0.0  0
 34D  CONST_14  H6  C6  C1  C2  180.00   0.0  0
 34D  CONST_15  H2  C2  C3  C4  180.00   0.0  0
 34D  Var_01    O1  C   C1  C2  174.87  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
 34D  plan-1  C2  0.020
 34D  plan-1  C3  0.020
 34D  plan-1  O3  0.020
 34D  plan-1  C4  0.020
 34D  plan-1  C5  0.020
 34D  plan-1  C1  0.020
 34D  plan-1  C6  0.020
 34D  plan-1  C   0.020
 34D  plan-1  O5  0.020
 34D  plan-1  H2  0.020
 34D  plan-1  H4  0.020
 34D  plan-1  H6  0.020
 34D  plan-2  C1  0.020
 34D  plan-2  C   0.020
 34D  plan-2  O1  0.020
 34D  plan-2  O2  0.020

