# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:16:24 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-hydroxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(C=O)cc1
#
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
 HBA  HBA  '4-hydroxybenzaldehyde    '  ligand  15  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HBA
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
 HBA  C1'  C  C1    0   0.143   0.4585  -0.0088  -2.4675
 HBA  O1'  O  O     0  -0.335  -0.4487  -0.0888  -3.2658
 HBA  C1   C  CR6   0   0.042   0.2873   0.0277  -1.0129
 HBA  C2   C  CR16  0  -0.331   1.4164  -0.0009  -0.1938
 HBA  C3   C  CR16  0  -0.296   1.2944   0.0350   1.1822
 HBA  C4   C  CR6   0   0.282   0.0259   0.0561   1.7604
 HBA  C5   C  CR16  0  -0.302  -1.1115   0.0560   0.9493
 HBA  C6   C  CR16  0  -0.243  -0.9786   0.0415  -0.4250
 HBA  O4   O  OH1   0  -0.662  -0.0673   0.0545   3.1068
 HBA  H1'  H  H     0   0.218   1.5087  -0.0957  -2.8004
 HBA  H2   H  HCR6  0   0.218   2.3982   0.0099  -0.6515
 HBA  H3   H  HCR6  0   0.271   2.1700   0.0224   1.8183
 HBA  H5   H  HCR6  0   0.262  -2.1000   0.0415   1.3925
 HBA  H6   H  HCR6  0   0.255  -1.8724   0.0516  -1.0362
 HBA  HO4  H  HOH1  0   0.478  -0.7783   0.6413   3.3898

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
 HBA  C1'  O1'  double    1.211  0.020  1.211
 HBA  C1'  C1   single    1.465  0.020  1.465
 HBA  C1'  H1'  single    0.930  0.020  1.080
 HBA  C1   C2   aromatic  1.395  0.020  1.395
 HBA  C1   C6   aromatic  1.396  0.020  1.396
 HBA  C2   C3   aromatic  1.382  0.020  1.382
 HBA  C2   H2   single    0.930  0.020  1.080
 HBA  C3   C4   aromatic  1.394  0.020  1.394
 HBA  C3   H3   single    0.930  0.020  1.080
 HBA  C4   C5   aromatic  1.397  0.020  1.397
 HBA  C4   O4   single    1.350  0.020  1.350
 HBA  C5   C6   aromatic  1.381  0.020  1.381
 HBA  C5   H5   single    0.930  0.020  1.080
 HBA  C6   H6   single    0.930  0.020  1.080
 HBA  O4   HO4  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
 HBA  H1'  C1'  C1   114.33  3.000
 HBA  H1'  C1'  O1'  120.54  3.000
 HBA  C1   C1'  O1'  124.65  3.000
 HBA  C6   C1   C2   119.13  3.000
 HBA  C6   C1   C1'  121.63  3.000
 HBA  C2   C1   C1'  119.20  3.000
 HBA  H2   C2   C3   120.03  3.000
 HBA  H2   C2   C1   119.03  3.000
 HBA  C3   C2   C1   120.84  3.000
 HBA  H3   C3   C4   119.50  3.000
 HBA  H3   C3   C2   120.90  3.000
 HBA  C4   C3   C2   119.58  3.000
 HBA  O4   C4   C5   121.53  3.000
 HBA  O4   C4   C3   118.46  3.000
 HBA  C5   C4   C3   120.00  3.000
 HBA  H5   C5   C6   119.66  3.000
 HBA  H5   C5   C4   120.36  3.000
 HBA  C6   C5   C4   119.97  3.000
 HBA  H6   C6   C5   118.84  3.000
 HBA  H6   C6   C1   120.72  3.000
 HBA  C5   C6   C1   120.44  3.000
 HBA  HO4  O4   C4   110.06  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
 HBA  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 HBA  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 HBA  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 HBA  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 HBA  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 HBA  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 HBA  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 HBA  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 HBA  CONST_09  O4  C4  C3   C2   180.00   0.0  0
 HBA  CONST_10  O4  C4  C5   C6   180.00   0.0  0
 HBA  CONST_11  H3  C3  C2   C1   180.00   0.0  0
 HBA  CONST_12  H5  C5  C6   C1   180.00   0.0  0
 HBA  CONST_13  H6  C6  C1   C2   180.00   0.0  0
 HBA  CONST_14  H2  C2  C3   C4   180.00   0.0  0
 HBA  Var_01    C2  C1  C1'  O1'  174.24  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
 HBA  plan-1  C1'  0.020
 HBA  plan-1  C1   0.020
 HBA  plan-1  C2   0.020
 HBA  plan-1  C3   0.020
 HBA  plan-1  C4   0.020
 HBA  plan-1  C5   0.020
 HBA  plan-1  C6   0.020
 HBA  plan-1  O4   0.020
 HBA  plan-1  H2   0.020
 HBA  plan-1  H3   0.020
 HBA  plan-1  H5   0.020
 HBA  plan-1  H6   0.020
 HBA  plan-2  C1'  0.020
 HBA  plan-2  O1'  0.020
 HBA  plan-2  C1   0.020
 HBA  plan-2  H1'  0.020

