# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:41:25 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-hydroxypentanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCC=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
 GAQ  GAQ  '5-hydroxypentanal        '  ligand  17  7  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GAQ
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
 GAQ  O5   O  O     0  -0.388   1.4555  -2.7200  -0.1020
 GAQ  C5   C  C1    0   0.173   1.4348  -1.5198   0.0222
 GAQ  C4   C  CH2   0  -0.556   0.5669  -0.5894  -0.7594
 GAQ  C3   C  CH2   0  -0.430  -0.3545  -1.2467  -1.7718
 GAQ  C2   C  CH2   0  -0.466  -1.1964  -0.2252  -2.5270
 GAQ  C1   C  CH2   0  -0.147  -2.1107  -0.8857  -3.5468
 GAQ  O1   O  OH1   0  -0.670  -2.9300   0.0311  -4.2406
 GAQ  H55  H  H     0   0.202   2.0911  -1.0203   0.7582
 GAQ  H41  H  HCH2  0   0.269   0.0028   0.0058  -0.0309
 GAQ  H42  H  HCH2  0   0.269   1.2367   0.1346  -1.2406
 GAQ  H31  H  HCH2  0   0.228   0.2369  -1.8307  -2.4823
 GAQ  H32  H  HCH2  0   0.228  -1.0129  -1.9569  -1.2639
 GAQ  H21  H  HCH2  0   0.223  -1.7983   0.3558  -1.8215
 GAQ  H22  H  HCH2  0   0.220  -0.5363   0.4856  -3.0373
 GAQ  H1   H  HCH2  0   0.213  -2.7858  -1.5792  -3.0387
 GAQ  H11  H  HCH2  0   0.191  -1.5058  -1.4857  -4.2404
 GAQ  HO1  H  HOH1  0   0.445  -2.3580   0.6287  -4.7314

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
 GAQ  O5   C5   double  1.207  0.020  1.207
 GAQ  C5   C4   single  1.493  0.020  1.493
 GAQ  C5   H55  single  0.930  0.020  1.080
 GAQ  C4   C3   single  1.519  0.020  1.519
 GAQ  C4   H41  single  0.970  0.020  1.090
 GAQ  C4   H42  single  0.970  0.020  1.090
 GAQ  C3   C2   single  1.524  0.020  1.524
 GAQ  C3   H31  single  0.970  0.020  1.090
 GAQ  C3   H32  single  0.970  0.020  1.090
 GAQ  C2   C1   single  1.521  0.020  1.521
 GAQ  C2   H21  single  0.970  0.020  1.090
 GAQ  C2   H22  single  0.970  0.020  1.090
 GAQ  C1   O1   single  1.412  0.020  1.412
 GAQ  C1   H1   single  0.970  0.020  1.090
 GAQ  C1   H11  single  0.970  0.020  1.090
 GAQ  HO1  O1   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
 GAQ  H55  C5  C4   114.33  3.000
 GAQ  H55  C5  O5   120.52  3.000
 GAQ  C4   C5  O5   125.15  3.000
 GAQ  H42  C4  H41  104.31  3.000
 GAQ  H42  C4  C3   111.31  3.000
 GAQ  H41  C4  C3   111.45  3.000
 GAQ  H42  C4  C5   106.61  3.000
 GAQ  H41  C4  C5   106.82  3.000
 GAQ  C3   C4  C5   115.59  3.000
 GAQ  H32  C3  H31  106.30  3.000
 GAQ  H32  C3  C2   109.44  3.000
 GAQ  H31  C3  C2   109.55  3.000
 GAQ  H32  C3  C4   109.68  3.000
 GAQ  H31  C3  C4   109.65  3.000
 GAQ  C2   C3  C4   112.05  3.000
 GAQ  H22  C2  H21  106.69  3.000
 GAQ  H22  C2  C1   109.37  3.000
 GAQ  H21  C2  C1   109.40  3.000
 GAQ  H22  C2  C3   109.43  3.000
 GAQ  H21  C2  C3   109.89  3.000
 GAQ  C1   C2  C3   111.92  3.000
 GAQ  H11  C1  H1   106.68  3.000
 GAQ  H11  C1  O1   111.34  3.000
 GAQ  H1   C1  O1   106.38  3.000
 GAQ  H11  C1  C2   109.24  3.000
 GAQ  H1   C1  C2   109.59  3.000
 GAQ  O1   C1  C2   113.35  3.000
 GAQ  HO1  O1  C1   108.00  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
 GAQ  Var_01  C3  C4  C5  O5     0.48  30.0  3
 GAQ  Var_02  C2  C3  C4  C5  -179.71  30.0  3
 GAQ  Var_03  C1  C2  C3  C4   179.60  30.0  3
 GAQ  Var_04  O1  C1  C2  C3   178.47  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
 GAQ  plan-1  O5   0.020
 GAQ  plan-1  C5   0.020
 GAQ  plan-1  C4   0.020
 GAQ  plan-1  H55  0.020

