# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:38:19 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  20  12  .  2023-02-15  2023-02-16
;
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  -0.429   3.1144  -0.9257   0.1815
 AQA  C6   C  C     0   0.503   2.3596  -0.0029   0.0010
 AQA  O6B  O  OH1   0  -0.585   2.7422   1.2459  -0.1924
 AQA  C5   C  C     0   0.233   0.8768  -0.1519  -0.0237
 AQA  O5   O  O2    0  -0.483   0.2073   0.9955  -0.2212
 AQA  C4   C  C1    0  -0.342   0.3041  -1.3443   0.1481
 AQA  C3   C  CH1   0   0.006  -1.1850  -1.5038   0.1766
 AQA  O3   O  OH1   0  -0.663  -1.6859  -2.0646  -1.0201
 AQA  C2   C  CH1   0  -0.062  -1.8508  -0.1433   0.3498
 AQA  O2   O  OH1   0  -0.666  -1.7096   0.2236   1.6966
 AQA  C1   C  CH1   0   0.263  -1.1691   0.8558  -0.5777
 AQA  O1   O  OH1   0  -0.652  -1.7605   2.0865  -0.4427
 AQA  H6B  H  HOH1  0   0.490   3.7093   1.3027  -0.1571
 AQA  H4   H  H     0   0.281   0.9287  -2.2171   0.2818
 AQA  H1   H  HCH1  0   0.222  -1.2098   0.4795  -1.6097
 AQA  H3   H  HCH1  0   0.243  -1.4537  -2.1280   1.0391
 AQA  HC   H  HOH1  0   0.458  -1.1984  -2.8730  -1.2093
 AQA  H2   H  HCH1  0   0.252  -2.9048  -0.2252   0.0526
 AQA  HB   H  HOH1  0   0.458  -2.1517   1.0670   1.8372
 AQA  HA   H  HOH1  0   0.473  -1.4950   2.6614  -1.1689

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   double  1.206  0.020  1.206
 AQA  C6   O6B  single  1.320  0.020  1.320
 AQA  C6   C5   single  1.490  0.020  1.490
 AQA  C5   O5   single  1.343  0.020  1.343
 AQA  C5   C4   double  1.334  0.020  1.334
 AQA  O5   C1   single  1.429  0.020  1.429
 AQA  C4   C3   single  1.498  0.020  1.498
 AQA  C3   O3   single  1.413  0.020  1.413
 AQA  C3   C2   single  1.525  0.020  1.525
 AQA  C2   O2   single  1.403  0.020  1.403
 AQA  C2   C1   single  1.524  0.020  1.524
 AQA  C1   O1   single  1.372  0.020  1.372
 AQA  O6B  H6B  single  0.850  0.020  0.980
 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  112.36  3.000
 AQA  C5   C6   O6A  123.29  3.000
 AQA  O6B  C6   O6A  124.35  3.000
 AQA  H6B  O6B  C6   109.83  3.000
 AQA  C4   C5   O5   124.66  3.000
 AQA  C4   C5   C6   120.95  3.000
 AQA  O5   C5   C6   114.39  3.000
 AQA  C1   O5   C5   115.68  3.000
 AQA  H4   C4   C3   119.07  3.000
 AQA  H4   C4   C5   119.30  3.000
 AQA  C3   C4   C5   121.63  3.000
 AQA  H3   C3   C2   108.13  3.000
 AQA  H3   C3   O3   110.66  3.000
 AQA  C2   C3   O3   107.19  3.000
 AQA  H3   C3   C4   108.59  3.000
 AQA  C2   C3   C4   109.96  3.000
 AQA  O3   C3   C4   112.24  3.000
 AQA  HC   O3   C3   108.67  3.000
 AQA  H2   C2   C1   108.27  3.000
 AQA  H2   C2   O2   112.08  3.000
 AQA  C1   C2   O2   111.57  3.000
 AQA  H2   C2   C3   108.78  3.000
 AQA  C1   C2   C3   108.69  3.000
 AQA  O2   C2   C3   107.36  3.000
 AQA  HB   O2   C2   108.85  3.000
 AQA  H1   C1   O1   112.55  3.000
 AQA  H1   C1   C2   109.28  3.000
 AQA  O1   C1   C2   109.59  3.000
 AQA  H1   C1   O5   107.66  3.000
 AQA  O1   C1   O5   107.64  3.000
 AQA  C2   C1   O5   110.07  3.000
 AQA  HA   O1   C1   110.01  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  CONST_01  H6B  O6B  C6  C5   180.00   0.0  0
 AQA  Var_01    C3   C4   C5  O5    -1.90  30.0  1
 AQA  Var_02    O5   C5   C6  O6A  179.17  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
 AQA  plan-1  H6B  0.020

