# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:01:13 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-hydroxy-5-methoxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(O)c(C=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
 7WQ  7WQ  2-hydroxy-5-methoxybenzaldehyde  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WQ
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
 7WQ  C    C  CH3   0  -0.438  -3.7287  -0.2909   0.0051
 7WQ  O    O  O2    0  -0.475  -2.4791  -0.9501  -0.0208
 7WQ  C1   C  CR6   0   0.388  -1.3593  -0.1972  -0.0563
 7WQ  C2   C  CR16  0  -0.369  -0.1503  -0.8673  -0.0700
 7WQ  C3   C  CR6   0  -0.121   1.0673  -0.1802  -0.1052
 7WQ  C4   C  CR6   0   0.327   1.0698   1.2242  -0.1225
 7WQ  C5   C  CR16  0  -0.319  -0.1519   1.8924  -0.1118
 7WQ  C6   C  CR16  0  -0.352  -1.3480   1.2010  -0.0804
 7WQ  C7   C  C1    0   0.133   2.3070  -0.9653  -0.1293
 7WQ  O1   O  OH1   0  -0.616   2.1697   1.9986  -0.1515
 7WQ  H1   H  HCH3  0   0.260  -4.4884  -1.0673   0.0441
 7WQ  H2   H  HCH3  0   0.228  -3.8361   0.3492   0.8850
 7WQ  H3   H  HCH3  0   0.228  -3.8914   0.3141  -0.8910
 7WQ  H4   H  HCR6  0   0.276  -0.1414  -1.9502  -0.0551
 7WQ  H5   H  HCR6  0   0.279  -0.1625   2.9746  -0.1273
 7WQ  H6   H  HCR6  0   0.293  -2.2656   1.7735  -0.0742
 7WQ  H7   H  H     0   0.181   3.2551  -0.4017  -0.1716
 7WQ  H10  H  HOH1  0   0.478   2.9860   1.4907  -0.1278
 7WQ  O2   O  O     0  -0.382   2.3461  -2.1748  -0.1100

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
 7WQ  O1  C4   single    1.345  0.020  1.345
 7WQ  C7  C3   single    1.468  0.020  1.468
 7WQ  C4  C3   aromatic  1.404  0.020  1.404
 7WQ  C4  C5   aromatic  1.393  0.020  1.393
 7WQ  C3  C2   aromatic  1.399  0.020  1.399
 7WQ  C5  C6   aromatic  1.382  0.020  1.382
 7WQ  C2  C1   aromatic  1.382  0.020  1.382
 7WQ  C6  C1   aromatic  1.398  0.020  1.398
 7WQ  C1  O    single    1.350  0.020  1.350
 7WQ  O   C    single    1.413  0.020  1.413
 7WQ  C   H1   single    0.970  0.020  1.090
 7WQ  C   H2   single    0.970  0.020  1.090
 7WQ  C   H3   single    0.970  0.020  1.090
 7WQ  C2  H4   single    0.930  0.020  1.080
 7WQ  C5  H5   single    0.930  0.020  1.080
 7WQ  C6  H6   single    0.930  0.020  1.080
 7WQ  C7  H7   single    0.930  0.020  1.080
 7WQ  O1  H10  single    0.850  0.020  0.980
 7WQ  C7  O2   double    1.210  0.020  1.210

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
 7WQ  H3   C   H2  108.72  3.000
 7WQ  H3   C   H1  108.70  3.000
 7WQ  H2   C   H1  108.70  3.000
 7WQ  H3   C   O   112.00  3.000
 7WQ  H2   C   O   112.01  3.000
 7WQ  H1   C   O   106.59  3.000
 7WQ  C1   O   C   118.29  3.000
 7WQ  C6   C1  C2  118.51  3.000
 7WQ  C6   C1  O   124.39  3.000
 7WQ  C2   C1  O   117.10  3.000
 7WQ  H4   C2  C3  118.97  3.000
 7WQ  H4   C2  C1  119.45  3.000
 7WQ  C3   C2  C1  121.57  3.000
 7WQ  C7   C3  C4  122.22  3.000
 7WQ  C4   C3  C2  119.54  3.000
 7WQ  C7   C3  C2  118.23  3.000
 7WQ  O1   C4  C5  116.18  3.000
 7WQ  C5   C4  C3  118.57  3.000
 7WQ  O1   C4  C3  125.26  3.000
 7WQ  H5   C5  C6  119.48  3.000
 7WQ  H5   C5  C4  119.23  3.000
 7WQ  C6   C5  C4  121.29  3.000
 7WQ  H6   C6  C5  118.01  3.000
 7WQ  H6   C6  C1  121.48  3.000
 7WQ  C5   C6  C1  120.51  3.000
 7WQ  O2   C7  H7  118.89  3.000
 7WQ  O2   C7  C3  124.17  3.000
 7WQ  H7   C7  C3  116.94  3.000
 7WQ  H10  O1  C4  112.92  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
 7WQ  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 7WQ  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 7WQ  CONST_03  C5  C4  C3  C2     0.00   0.0  0
 7WQ  CONST_04  C5  C6  C1  C2     0.00   0.0  0
 7WQ  CONST_05  C6  C5  C4  C3     0.00   0.0  0
 7WQ  CONST_06  C6  C1  C2  C3     0.00   0.0  0
 7WQ  CONST_07  C3  C2  C1  O    180.00   0.0  0
 7WQ  CONST_08  C5  C6  C1  O    180.00   0.0  0
 7WQ  CONST_09  C7  C3  C2  C1   180.00   0.0  0
 7WQ  CONST_10  O1  C4  C3  C2   180.00   0.0  0
 7WQ  CONST_11  C7  C3  C4  C5   180.00   0.0  0
 7WQ  CONST_12  O1  C4  C5  C6   180.00   0.0  0
 7WQ  CONST_13  H5  C5  C6  C1   180.00   0.0  0
 7WQ  CONST_14  H6  C6  C1  C2   180.00   0.0  0
 7WQ  CONST_15  H4  C2  C3  C4   180.00   0.0  0
 7WQ  Var_01    C2  C1  O   C    179.48  30.0  2
 7WQ  Var_02    O2  C7  C3  C2    -0.61  30.0  2
 7WQ  Var_03    H1  C   O   C1  -179.31  30.0  3

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
 7WQ  plan-1  O   0.020
 7WQ  plan-1  C1  0.020
 7WQ  plan-1  C2  0.020
 7WQ  plan-1  C3  0.020
 7WQ  plan-1  C4  0.020
 7WQ  plan-1  C5  0.020
 7WQ  plan-1  C6  0.020
 7WQ  plan-1  C7  0.020
 7WQ  plan-1  O1  0.020
 7WQ  plan-1  H4  0.020
 7WQ  plan-1  H5  0.020
 7WQ  plan-1  H6  0.020
 7WQ  plan-2  C3  0.020
 7WQ  plan-2  C7  0.020
 7WQ  plan-2  H7  0.020
 7WQ  plan-2  O2  0.020

