# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 08:43:16 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-hydroxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1C=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
 NK  NK  '2-hydroxybenzaldehyde    '  ligand  15  9  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NK
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
 NK  OAH  O  O     0  -0.386  -2.7524  -0.7226  -0.0706
 NK  CAD  C  C1    0   0.135  -1.9156   0.1525  -0.0966
 NK  CAA  C  CR6   0  -0.140  -0.4713  -0.0857  -0.0414
 NK  CAC  C  CR16  0  -0.264  -0.0074  -1.4079   0.0259
 NK  CAG  C  CR16  0  -0.265   1.3373  -1.6968   0.0679
 NK  CAI  C  CR16  0  -0.230   2.2554  -0.6452   0.0423
 NK  CAE  C  CR16  0  -0.331   1.8295   0.6654  -0.0202
 NK  CAB  C  CR6   0   0.350   0.4648   0.9630  -0.0607
 NK  OAF  O  OH1   0  -0.609   0.1532   2.2659  -0.1162
 NK  HAD  H  H     0   0.177  -2.2472   1.2024  -0.1715
 NK  HAC  H  HCR6  0   0.271  -0.7331  -2.2105   0.0421
 NK  HAG  H  HCR6  0   0.263   1.6781  -2.7216   0.1186
 NK  HAI  H  HCR6  0   0.272   3.3171  -0.8527   0.0725
 NK  HAE  H  HCR6  0   0.276   2.5455   1.4769  -0.0373
 NK  HAF  H  HOH1  0   0.481  -0.7954   2.4285  -0.1230

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
 NK  OAH  CAD  double    1.211  0.020  1.211
 NK  CAD  CAA  single    1.465  0.020  1.465
 NK  CAD  HAD  single    0.930  0.020  1.080
 NK  CAA  CAC  aromatic  1.403  0.020  1.403
 NK  CAA  CAB  aromatic  1.406  0.020  1.406
 NK  CAC  CAG  aromatic  1.376  0.020  1.376
 NK  CAC  HAC  single    0.930  0.020  1.080
 NK  CAG  CAI  aromatic  1.396  0.020  1.396
 NK  CAG  HAG  single    0.930  0.020  1.080
 NK  CAI  CAE  aromatic  1.379  0.020  1.379
 NK  CAI  HAI  single    0.930  0.020  1.080
 NK  CAE  CAB  aromatic  1.397  0.020  1.397
 NK  CAE  HAE  single    0.930  0.020  1.080
 NK  CAB  OAF  single    1.341  0.020  1.341
 NK  OAF  HAF  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
 NK  HAD  CAD  CAA  116.97  3.000
 NK  HAD  CAD  OAH  118.77  3.000
 NK  CAA  CAD  OAH  124.26  3.000
 NK  CAB  CAA  CAC  118.92  3.000
 NK  CAB  CAA  CAD  122.32  3.000
 NK  CAC  CAA  CAD  118.76  3.000
 NK  HAC  CAC  CAG  119.94  3.000
 NK  HAC  CAC  CAA  118.55  3.000
 NK  CAG  CAC  CAA  121.50  3.000
 NK  HAG  CAG  CAI  120.50  3.000
 NK  HAG  CAG  CAC  120.57  3.000
 NK  CAI  CAG  CAC  118.94  3.000
 NK  HAI  CAI  CAE  119.10  3.000
 NK  HAI  CAI  CAG  120.01  3.000
 NK  CAE  CAI  CAG  120.89  3.000
 NK  HAE  CAE  CAB  119.07  3.000
 NK  HAE  CAE  CAI  120.59  3.000
 NK  CAB  CAE  CAI  120.34  3.000
 NK  OAF  CAB  CAE  115.79  3.000
 NK  OAF  CAB  CAA  124.80  3.000
 NK  CAE  CAB  CAA  119.40  3.000
 NK  HAF  OAF  CAB  113.17  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
 NK  CONST_01  CAI  CAG  CAC  CAA    0.00   0.0  0
 NK  CONST_02  CAI  CAE  CAB  CAA    0.00   0.0  0
 NK  CONST_03  CAE  CAB  CAA  CAC    0.00   0.0  0
 NK  CONST_04  CAE  CAI  CAG  CAC    0.00   0.0  0
 NK  CONST_05  CAB  CAA  CAC  CAG    0.00   0.0  0
 NK  CONST_06  CAB  CAE  CAI  CAG    0.00   0.0  0
 NK  CONST_07  CAG  CAC  CAA  CAD  180.00   0.0  0
 NK  CONST_08  CAE  CAB  CAA  CAD  180.00   0.0  0
 NK  CONST_09  OAF  CAB  CAA  CAC  180.00   0.0  0
 NK  CONST_10  OAF  CAB  CAE  CAI  180.00   0.0  0
 NK  CONST_11  HAG  CAG  CAC  CAA  180.00   0.0  0
 NK  CONST_12  HAE  CAE  CAB  CAA  180.00   0.0  0
 NK  CONST_13  HAI  CAI  CAG  CAC  180.00   0.0  0
 NK  CONST_14  HAC  CAC  CAG  CAI  180.00   0.0  0
 NK  Var_01    CAC  CAA  CAD  OAH    1.01  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
 NK  plan-1  CAD  0.020
 NK  plan-1  CAA  0.020
 NK  plan-1  CAC  0.020
 NK  plan-1  CAG  0.020
 NK  plan-1  CAI  0.020
 NK  plan-1  CAE  0.020
 NK  plan-1  CAB  0.020
 NK  plan-1  OAF  0.020
 NK  plan-1  HAC  0.020
 NK  plan-1  HAG  0.020
 NK  plan-1  HAI  0.020
 NK  plan-1  HAE  0.020
 NK  plan-2  OAH  0.020
 NK  plan-2  CAD  0.020
 NK  plan-2  CAA  0.020
 NK  plan-2  HAD  0.020

