# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:20:13 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=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
 AQA  AQA  '4-deoxy-beta-L-threo-hex-4-enopyranuronic acid'  L-saccharide  19  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AQA
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
 AQA  O6A  O  O      0  -0.589   3.0757  -0.9411   0.2043
 AQA  C6   C  C      0   0.373   2.3893   0.0804   0.0236
 AQA  O6B  O  OC    -1  -0.594   2.7833   1.2478  -0.1269
 AQA  C5   C  C      0   0.177   0.8765  -0.1277  -0.0160
 AQA  O5   O  O2     0  -0.480   0.1820   1.0063  -0.2468
 AQA  C4   C  C1     0  -0.403   0.2889  -1.3125   0.1755
 AQA  C3   C  CH1    0   0.022  -1.1963  -1.4836   0.2085
 AQA  O3   O  OH1    0  -0.673  -1.7103  -2.0901  -0.9673
 AQA  C2   C  CH1    0  -0.055  -1.8750  -0.1256   0.3422
 AQA  O2   O  OH1    0  -0.670  -1.7625   0.2802   1.6822
 AQA  C1   C  CH1    0   0.265  -1.1819   0.8479  -0.6016
 AQA  O1   O  OH1    0  -0.661  -1.7882   2.0823  -0.5105
 AQA  H4   H  H      0   0.252   0.9174  -2.1762   0.3450
 AQA  H1   H  HCH1   0   0.204  -1.2235   0.4399  -1.6227
 AQA  H3   H  HCH1   0   0.221  -1.4657  -2.0863   1.0873
 AQA  HC   H  HOH1   0   0.451  -1.0934  -2.7737  -1.2467
 AQA  H2   H  HCH1   0   0.237  -2.9249  -0.2195   0.0321
 AQA  HB   H  HOH1   0   0.454  -2.2116   1.1251   1.7852
 AQA  HA   H  HOH1   0   0.467  -1.4790   2.6500  -1.2247

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
 AQA  O6A  C6   deloc   1.244  0.020  1.244
 AQA  C6   O6B  deloc   1.241  0.020  1.241
 AQA  C6   C5   single  1.528  0.020  1.528
 AQA  C5   O5   single  1.350  0.020  1.350
 AQA  C5   C4   double  1.336  0.020  1.336
 AQA  O5   C1   single  1.418  0.020  1.418
 AQA  C4   C3   single  1.495  0.020  1.495
 AQA  C3   O3   single  1.419  0.020  1.419
 AQA  C3   C2   single  1.524  0.020  1.524
 AQA  C2   O2   single  1.405  0.020  1.405
 AQA  C2   C1   single  1.523  0.020  1.523
 AQA  C1   O1   single  1.378  0.020  1.378
 AQA  C4   H4   single  0.930  0.020  1.080
 AQA  C1   H1   single  0.970  0.020  1.090
 AQA  C3   H3   single  0.970  0.020  1.090
 AQA  O3   HC   single  0.850  0.020  0.980
 AQA  C2   H2   single  0.970  0.020  1.090
 AQA  O2   HB   single  0.850  0.020  0.980
 AQA  O1   HA   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
 AQA  C5   C6  O6B  116.06  3.000
 AQA  C5   C6  O6A  116.00  3.000
 AQA  O6B  C6  O6A  127.94  3.000
 AQA  C4   C5  O5   122.90  3.000
 AQA  C4   C5  C6   123.54  3.000
 AQA  O5   C5  C6   113.55  3.000
 AQA  C1   O5  C5   116.35  3.000
 AQA  H4   C4  C3   118.84  3.000
 AQA  H4   C4  C5   118.35  3.000
 AQA  C3   C4  C5   122.77  3.000
 AQA  H3   C3  C2   108.02  3.000
 AQA  H3   C3  O3   109.83  3.000
 AQA  C2   C3  O3   106.99  3.000
 AQA  H3   C3  C4   108.89  3.000
 AQA  C2   C3  C4   110.02  3.000
 AQA  O3   C3  C4   112.97  3.000
 AQA  HC   O3  C3   108.18  3.000
 AQA  H2   C2  C1   108.34  3.000
 AQA  H2   C2  O2   111.74  3.000
 AQA  C1   C2  O2   111.72  3.000
 AQA  H2   C2  C3   108.94  3.000
 AQA  C1   C2  C3   108.21  3.000
 AQA  O2   C2  C3   107.79  3.000
 AQA  HB   O2  C2   108.57  3.000
 AQA  H1   C1  O1   112.14  3.000
 AQA  H1   C1  C2   108.72  3.000
 AQA  O1   C1  C2   109.35  3.000
 AQA  H1   C1  O5   108.06  3.000
 AQA  O1   C1  O5   107.85  3.000
 AQA  C2   C1  O5   110.73  3.000
 AQA  HA   O1  C1   109.72  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
 AQA  Var_01  C3  C4  C5  O5     -2.61  30.0  1
 AQA  Var_02  O5  C5  C6  O6A  -178.47  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AQA  chir_01  C3  C4  O3  C2  positiv
 AQA  chir_02  C2  O2  C3  C1  positiv
 AQA  chir_03  C1  O5  O1  C2  positiv

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
 AQA  plan-1  O6A  0.020
 AQA  plan-1  C6   0.020
 AQA  plan-1  O6B  0.020
 AQA  plan-1  C5   0.020

