# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 13:35:00 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2,4-dihydroxy-3,6-dimethylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)c(C)c(O)c1C=O
#
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
 KJY  KJY  2,4-dihydroxy-3,6-dimethylbenzaldehyde  ligand  22  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KJY
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
 KJY  C4  C  CH3   0  -0.713  -1.3696   2.7805  -0.0206
 KJY  C5  C  CR16  0  -0.329   0.8443   1.6862   0.1064
 KJY  C6  C  CR6   0   0.318   1.6819   0.5706   0.1523
 KJY  C7  C  CR6   0  -0.025   1.1739  -0.7290   0.1241
 KJY  C8  C  CH3   0  -0.729   2.1132  -1.9052   0.1394
 KJY  C   C  CR6   0   0.291  -0.2170  -0.8746   0.0976
 KJY  O   O  OH1   0  -0.645  -0.7829  -2.0848   0.1299
 KJY  C1  C  CR6   0  -0.056  -1.0830   0.2400   0.0368
 KJY  C2  C  C1    0   0.060  -2.5323   0.0969  -0.0380
 KJY  C3  C  CR6   0   0.017  -0.5237   1.5374   0.0410
 KJY  O1  O  O     0  -0.503  -3.1718  -0.9343  -0.0981
 KJY  O2  O  OH1   0  -0.693   2.9946   0.8249   0.2185
 KJY  H2  H  HCH3  0   0.275  -1.9700   2.8221  -0.9298
 KJY  H4  H  HCH3  0   0.240  -2.0547   2.8542   0.8248
 KJY  H3  H  HCH3  0   0.281  -0.7375   3.6665  -0.0061
 KJY  H5  H  HCR6  0   0.277   1.2867   2.6742   0.1215
 KJY  H9  H  HCH3  0   0.276   2.4902  -2.1245   1.1402
 KJY  H8  H  HCH3  0   0.255   1.6662  -2.8226  -0.2437
 KJY  H7  H  HCH3  0   0.222   2.9724  -1.7405  -0.5139
 KJY  H1  H  HOH1  0   0.466  -0.1204  -2.7751   0.2443
 KJY  H   H  H     0   0.241  -3.0738   1.0565  -0.0456
 KJY  H6  H  HOH1  0   0.473   3.5172   0.0181   0.2917

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
 KJY  C4  C3  single    1.505  0.020  1.505
 KJY  C5  C3  aromatic  1.378  0.020  1.378
 KJY  C5  C6  aromatic  1.396  0.020  1.396
 KJY  C3  C1  aromatic  1.413  0.020  1.413
 KJY  O2  C6  single    1.339  0.020  1.339
 KJY  C6  C7  aromatic  1.396  0.020  1.396
 KJY  C1  C2  single    1.458  0.020  1.458
 KJY  C1  C   aromatic  1.413  0.020  1.413
 KJY  C2  O1  double    1.215  0.020  1.215
 KJY  C7  C   aromatic  1.399  0.020  1.399
 KJY  C7  C8  single    1.505  0.020  1.505
 KJY  C   O   single    1.336  0.020  1.336
 KJY  C4  H2  single    0.970  0.020  1.090
 KJY  C4  H4  single    0.970  0.020  1.090
 KJY  C4  H3  single    0.970  0.020  1.090
 KJY  C5  H5  single    0.930  0.020  1.080
 KJY  C8  H9  single    0.970  0.020  1.090
 KJY  C8  H8  single    0.970  0.020  1.090
 KJY  C8  H7  single    0.970  0.020  1.090
 KJY  O   H1  single    0.850  0.020  0.980
 KJY  C2  H   single    0.930  0.020  1.080
 KJY  O2  H6  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
 KJY  H3  C4  H4  107.43  3.000
 KJY  H3  C4  H2  107.45  3.000
 KJY  H4  C4  H2  107.34  3.000
 KJY  H3  C4  C3  110.20  3.000
 KJY  H4  C4  C3  112.16  3.000
 KJY  H2  C4  C3  112.03  3.000
 KJY  H5  C5  C3  120.34  3.000
 KJY  H5  C5  C6  118.93  3.000
 KJY  C3  C5  C6  120.74  3.000
 KJY  O2  C6  C7  122.33  3.000
 KJY  C7  C6  C5  121.68  3.000
 KJY  O2  C6  C5  115.99  3.000
 KJY  C   C7  C8  122.64  3.000
 KJY  C8  C7  C6  120.01  3.000
 KJY  C   C7  C6  117.34  3.000
 KJY  H7  C8  H8  103.85  3.000
 KJY  H7  C8  H9  107.89  3.000
 KJY  H8  C8  H9  107.14  3.000
 KJY  H7  C8  C7  111.54  3.000
 KJY  H8  C8  C7  113.46  3.000
 KJY  H9  C8  C7  112.44  3.000
 KJY  C1  C   O   117.12  3.000
 KJY  O   C   C7  120.99  3.000
 KJY  C1  C   C7  121.89  3.000
 KJY  H1  O   C   111.13  3.000
 KJY  C3  C1  C2  118.93  3.000
 KJY  C2  C1  C   122.28  3.000
 KJY  C3  C1  C   118.79  3.000
 KJY  H   C2  O1  118.70  3.000
 KJY  H   C2  C1  113.79  3.000
 KJY  O1  C2  C1  127.52  3.000
 KJY  C1  C3  C5  119.50  3.000
 KJY  C1  C3  C4  122.40  3.000
 KJY  C5  C3  C4  118.09  3.000
 KJY  H6  O2  C6  112.10  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
 KJY  CONST_01  C   C1  C3  C5    0.00   0.0  0
 KJY  CONST_02  C   C7  C6  C5    0.00   0.0  0
 KJY  CONST_03  C1  C3  C5  C6    0.00   0.0  0
 KJY  CONST_04  C1  C   C7  C6    0.00   0.0  0
 KJY  CONST_05  C3  C5  C6  C7    0.00   0.0  0
 KJY  CONST_06  C3  C1  C   C7    0.00   0.0  0
 KJY  CONST_07  C6  C5  C3  C4  180.00   0.0  0
 KJY  CONST_08  C   C1  C3  C4  180.00   0.0  0
 KJY  CONST_09  C2  C1  C3  C5  180.00   0.0  0
 KJY  CONST_10  C8  C7  C6  C5  180.00   0.0  0
 KJY  CONST_11  O   C   C7  C6  180.00   0.0  0
 KJY  CONST_12  C2  C1  C   C7  180.00   0.0  0
 KJY  CONST_13  C1  C   C7  C8  180.00   0.0  0
 KJY  CONST_14  O2  C6  C7  C   180.00   0.0  0
 KJY  CONST_15  C3  C1  C   O   180.00   0.0  0
 KJY  CONST_16  O2  C6  C5  C3  180.00   0.0  0
 KJY  CONST_17  H5  C5  C6  C7  180.00   0.0  0
 KJY  Var_01    O1  C2  C1  C    -2.38  30.0  2
 KJY  Var_02    H2  C4  C3  C5  119.73  30.0  2
 KJY  Var_03    H9  C8  C7  C6   79.34  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
 KJY  plan-1  C4  0.020
 KJY  plan-1  C5  0.020
 KJY  plan-1  C6  0.020
 KJY  plan-1  C7  0.020
 KJY  plan-1  C8  0.020
 KJY  plan-1  C   0.020
 KJY  plan-1  O   0.020
 KJY  plan-1  C1  0.020
 KJY  plan-1  C2  0.020
 KJY  plan-1  C3  0.020
 KJY  plan-1  O2  0.020
 KJY  plan-1  H5  0.020
 KJY  plan-2  C1  0.020
 KJY  plan-2  C2  0.020
 KJY  plan-2  O1  0.020
 KJY  plan-2  H   0.020

