# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:52:53 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: 3,6-anhydro-alpha-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O
#
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
 AAL  AAL  3,6-anhydro-alpha-L-galactopyranose  L-saccharide  21  11  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AAL
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
 AAL  C1   C  CH1   0   0.273  12.1674  15.9284  11.1037
 AAL  C2   C  CH1   0  -0.022  10.9709  15.5367  11.9785
 AAL  C3   C  CH1   0  -0.081  10.0967  14.5451  11.1959
 AAL  C4   C  CH1   0   0.026   9.6106  15.2069   9.9185
 AAL  C5   C  CH1   0  -0.094  10.9530  15.1935   9.1811
 AAL  C6   C  CH2   0  -0.201  11.4071  13.7646   9.4579
 AAL  O1   O  OH1   0  -0.651  12.7525  17.0699  11.6053
 AAL  O2   O  OH1   0  -0.658  10.2517  16.6892  12.3352
 AAL  O3   O  O2    0  -0.496  10.8975  13.4551  10.7555
 AAL  O4   O  OH1   0  -0.663   8.6454  14.3848   9.3177
 AAL  O5   O  O2    0  -0.497  11.7915  16.1769   9.7577
 AAL  H1   H  HCH1  0   0.204  12.8789  15.0904  11.1274
 AAL  H2   H  HCH1  0   0.236  11.3705  15.0294  12.8682
 AAL  H3   H  HCH1  0   0.263   9.2877  14.1581  11.8233
 AAL  H4   H  HCH1  0   0.244   9.2431  16.2248  10.0787
 AAL  H5   H  HCH1  0   0.269  10.8842  15.4153   8.1144
 AAL  H61  H  HCH2  0   0.238  10.9879  13.0793   8.7161
 AAL  H62  H  HCH2  0   0.241  12.4948  13.6544   9.4381
 AAL  HO1  H  HOH1  0   0.460  13.6558  17.1298  11.2773
 AAL  HO2  H  HOH1  0   0.455   9.5297  16.4261  12.9150
 AAL  HO4  H  HOH1  0   0.453   8.3972  14.7761   8.4739

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
 AAL  C1  C2   single  1.533  0.020  1.533
 AAL  C1  O1   single  1.377  0.020  1.377
 AAL  C1  O5   single  1.419  0.020  1.419
 AAL  C1  H1   single  0.970  0.020  1.090
 AAL  C2  C3   single  1.536  0.020  1.536
 AAL  C2  O2   single  1.404  0.020  1.404
 AAL  C2  H2   single  0.970  0.020  1.090
 AAL  C3  C4   single  1.519  0.020  1.519
 AAL  C3  O3   single  1.422  0.020  1.422
 AAL  C3  H3   single  0.970  0.020  1.090
 AAL  C4  C5   single  1.532  0.020  1.532
 AAL  C4  O4   single  1.403  0.020  1.403
 AAL  C4  H4   single  0.970  0.020  1.090
 AAL  C5  C6   single  1.525  0.020  1.525
 AAL  C5  O5   single  1.415  0.020  1.415
 AAL  C5  H5   single  0.970  0.020  1.090
 AAL  C6  O3   single  1.428  0.020  1.428
 AAL  C6  H61  single  0.970  0.020  1.090
 AAL  C6  H62  single  0.970  0.020  1.090
 AAL  O1  HO1  single  0.850  0.020  0.980
 AAL  O2  HO2  single  0.850  0.020  0.980
 AAL  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
 AAL  H1   C1  O5   108.98  3.000
 AAL  H1   C1  O1   110.42  3.000
 AAL  O5   C1  O1   108.23  3.000
 AAL  H1   C1  C2   107.33  3.000
 AAL  O5   C1  C2   112.28  3.000
 AAL  O1   C1  C2   109.60  3.000
 AAL  H2   C2  O2   111.05  3.000
 AAL  H2   C2  C3   108.74  3.000
 AAL  O2   C2  C3   111.57  3.000
 AAL  H2   C2  C1   107.21  3.000
 AAL  O2   C2  C1   109.57  3.000
 AAL  C3   C2  C1   108.56  3.000
 AAL  H3   C3  O3   108.82  3.000
 AAL  H3   C3  C4   113.56  3.000
 AAL  O3   C3  C4   104.70  3.000
 AAL  H3   C3  C2   110.91  3.000
 AAL  O3   C3  C2   109.39  3.000
 AAL  C4   C3  C2   109.24  3.000
 AAL  H4   C4  O4   112.14  3.000
 AAL  H4   C4  C5   111.90  3.000
 AAL  O4   C4  C5   113.06  3.000
 AAL  H4   C4  C3   112.94  3.000
 AAL  O4   C4  C3   108.97  3.000
 AAL  C5   C4  C3    96.92  3.000
 AAL  H5   C5  O5   107.11  3.000
 AAL  H5   C5  C6   112.74  3.000
 AAL  O5   C5  C6   113.63  3.000
 AAL  H5   C5  C4   114.42  3.000
 AAL  O5   C5  C4   108.49  3.000
 AAL  C6   C5  C4   100.48  3.000
 AAL  H62  C6  H61  107.82  3.000
 AAL  H62  C6  O3   110.46  3.000
 AAL  H61  C6  O3   110.11  3.000
 AAL  H62  C6  C5   112.80  3.000
 AAL  H61  C6  C5   110.49  3.000
 AAL  O3   C6  C5   105.17  3.000
 AAL  HO1  O1  C1   109.03  3.000
 AAL  HO2  O2  C2   108.22  3.000
 AAL  C6   O3  C3   108.43  3.000
 AAL  HO4  O4  C4   108.33  3.000
 AAL  C5   O5  C1   114.94  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
 AAL  Var_01  C5  C6  O3  C3  4.80  30.0  3

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
 AAL  chir_01  C1  C2  O1  O5  positiv
 AAL  chir_02  C2  O2  C1  C3  positiv
 AAL  chir_03  C3  O3  C4  C2  positiv
 AAL  chir_04  C4  O4  C3  C5  negativ
 AAL  chir_05  C5  O5  C4  C6  positiv

