# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:05:58 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2,3-dihydroxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(C=O)c1O
#
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
 23A  23A  2,3-dihydroxybenzaldehyde  ligand  16  10  .  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_23A
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
 23A  C7   C  C1    0   0.151  -0.3638   0.1275   2.6105
 23A  O8   O  O     0  -0.430  -0.4943   0.1595   3.8245
 23A  C1   C  CR6   0  -0.134   0.7654  -0.4810   1.9285
 23A  C6   C  CR16  0  -0.307   0.8168  -0.4654   0.5285
 23A  C5   C  CR16  0  -0.260   1.8838  -1.0392  -0.1254
 23A  C2   C  CR6   0   0.262   1.7950  -1.0776   2.6674
 23A  O2   O  OH1   0  -0.629   1.8102  -1.1296   4.0029
 23A  C3   C  CR6   0   0.307   2.8797  -1.6594   1.9937
 23A  C4   C  CR16  0  -0.333   2.9104  -1.6332   0.6106
 23A  O3   O  OH1   0  -0.630   3.8900  -2.2436   2.6662
 23A  H7   H  H     0   0.232  -1.1281   0.5777   1.9587
 23A  H6   H  HCR6  0   0.270   0.0107   0.0004  -0.0247
 23A  H5   H  HCR6  0   0.265   1.9362  -1.0350  -1.2052
 23A  HO2  H  HOH1  0   0.481   1.0001  -0.6979   4.3426
 23A  H4   H  HCR6  0   0.279   3.7515  -2.0863   0.1005
 23A  HO3  H  HOH1  0   0.476   3.7456  -2.1827   3.6182

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
 23A  C7  O8   double    1.221  0.020  1.221
 23A  C7  C1   single    1.453  0.020  1.453
 23A  C7  H7   single    0.930  0.020  1.080
 23A  C1  C6   aromatic  1.401  0.020  1.401
 23A  C1  C2   aromatic  1.401  0.020  1.401
 23A  C6  C5   aromatic  1.377  0.020  1.377
 23A  C6  H6   single    0.930  0.020  1.080
 23A  C5  C4   aromatic  1.396  0.020  1.396
 23A  C5  H5   single    0.930  0.020  1.080
 23A  C2  O2   single    1.337  0.020  1.337
 23A  C2  C3   aromatic  1.403  0.020  1.403
 23A  O2  HO2  single    0.850  0.020  0.980
 23A  C3  C4   aromatic  1.384  0.020  1.384
 23A  C3  O3   single    1.347  0.020  1.347
 23A  C4  H4   single    0.930  0.020  1.080
 23A  O3  HO3  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
 23A  H7   C7  C1  115.66  3.000
 23A  H7   C7  O8  120.24  3.000
 23A  C1   C7  O8  124.10  3.000
 23A  C2   C1  C6  120.32  3.000
 23A  C2   C1  C7  120.14  3.000
 23A  C6   C1  C7  119.54  3.000
 23A  H6   C6  C5  120.90  3.000
 23A  H6   C6  C1  119.20  3.000
 23A  C5   C6  C1  119.90  3.000
 23A  H5   C5  C4  119.52  3.000
 23A  H5   C5  C6  120.69  3.000
 23A  C4   C5  C6  119.79  3.000
 23A  C3   C2  O2  117.05  3.000
 23A  C3   C2  C1  119.44  3.000
 23A  O2   C2  C1  123.50  3.000
 23A  HO2  O2  C2  108.68  3.000
 23A  O3   C3  C4  119.39  3.000
 23A  O3   C3  C2  121.32  3.000
 23A  C4   C3  C2  119.29  3.000
 23A  H4   C4  C3  118.69  3.000
 23A  H4   C4  C5  120.05  3.000
 23A  C3   C4  C5  121.26  3.000
 23A  HO3  O3  C3  110.67  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
 23A  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 23A  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 23A  CONST_03  C3  C2  C1  C6    0.00   0.0  0
 23A  CONST_04  C3  C4  C5  C6    0.00   0.0  0
 23A  CONST_05  C2  C1  C6  C5    0.00   0.0  0
 23A  CONST_06  C2  C3  C4  C5    0.00   0.0  0
 23A  CONST_07  C5  C6  C1  C7  180.00   0.0  0
 23A  CONST_08  C3  C2  C1  C7  180.00   0.0  0
 23A  CONST_09  O3  C3  C2  C1  180.00   0.0  0
 23A  CONST_10  O2  C2  C1  C6  180.00   0.0  0
 23A  CONST_11  O3  C3  C4  C5  180.00   0.0  0
 23A  CONST_12  C4  C3  C2  O2  180.00   0.0  0
 23A  CONST_13  H5  C5  C6  C1  180.00   0.0  0
 23A  CONST_14  H4  C4  C5  C6  180.00   0.0  0
 23A  CONST_15  H6  C6  C1  C2  180.00   0.0  0
 23A  Var_01    C6  C1  C7  O8  179.88  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
 23A  plan-1  C7  0.020
 23A  plan-1  C1  0.020
 23A  plan-1  C6  0.020
 23A  plan-1  C5  0.020
 23A  plan-1  C2  0.020
 23A  plan-1  O2  0.020
 23A  plan-1  C3  0.020
 23A  plan-1  C4  0.020
 23A  plan-1  O3  0.020
 23A  plan-1  H6  0.020
 23A  plan-1  H5  0.020
 23A  plan-1  H4  0.020
 23A  plan-2  C7  0.020
 23A  plan-2  O8  0.020
 23A  plan-2  C1  0.020
 23A  plan-2  H7  0.020

