# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:33:39 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: alpha-D-galactopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@@H]([C@H](O)[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
 ADA  ADA  'alpha-D-galactopyranuronic acid'  D-saccharide  22  13  .  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_ADA
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
 ADA  C1   C  CR16   0   0.235  20.8986   0.2278  27.5301
 ADA  C2   C  CR16   0   0.015  22.0291   1.2034  27.8522
 ADA  C3   C  CR16   0   0.003  22.5068   0.9900  29.2826
 ADA  C4   C  CR16   0  -0.004  21.3377   1.1090  30.2579
 ADA  C5   C  CR16   0  -0.149  20.2220   0.1613  29.8181
 ADA  C6   C  C      0   0.439  18.9101   0.3159  30.6322
 ADA  O1   O  OH1    0  -0.664  21.4168  -1.0641  27.4979
 ADA  O2   O  OH1    0  -0.672  23.0564   1.0290  26.9094
 ADA  O3   O  OH1    0  -0.674  23.5288   1.9316  29.5262
 ADA  O4   O  OH1    0  -0.697  20.9061   2.4417  30.3303
 ADA  O5   O  O      0  -0.503  19.8604   0.3710  28.4570
 ADA  O6B  O  OC    -1  -0.603  18.8918   1.2160  31.5086
 ADA  O6A  O  O      0  -0.572  17.9934  -0.4627  30.3476
 ADA  H1   H  HCR6   0   0.227  20.4486   0.4922  26.5647
 ADA  H2   H  HCR6   0   0.211  21.5979   2.2119  27.7782
 ADA  H3   H  HCR6   0   0.214  22.8982  -0.0331  29.3703
 ADA  H4   H  HCR6   0   0.192  21.6888   0.7532  31.2421
 ADA  H5   H  HCR6   0   0.212  20.5836  -0.8671  29.9648
 ADA  HO1  H  HOH1   0   0.457  20.7571  -1.6530  27.1162
 ADA  HO2  H  HOH1   0   0.445  23.7623   1.6439  27.1334
 ADA  HO3  H  HOH1   0   0.451  24.0346   1.6440  30.2919
 ADA  HO4  H  HOH1   0   0.437  20.0831   2.3635  30.8552

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
 ADA  C1  C2   single  1.528  0.020  1.528
 ADA  C1  O1   single  1.392  0.020  1.392
 ADA  C1  O5   single  1.399  0.020  1.399
 ADA  C1  H1   single  0.970  0.020  1.090
 ADA  C2  C3   single  1.523  0.020  1.523
 ADA  C2  O2   single  1.405  0.020  1.405
 ADA  C2  H2   single  0.970  0.020  1.090
 ADA  C3  C4   single  1.527  0.020  1.527
 ADA  C3  O3   single  1.411  0.020  1.411
 ADA  C3  H3   single  0.970  0.020  1.090
 ADA  C4  C5   single  1.529  0.020  1.529
 ADA  C4  O4   single  1.403  0.020  1.403
 ADA  C4  H4   single  0.970  0.020  1.090
 ADA  C5  C6   single  1.552  0.020  1.552
 ADA  C5  O5   single  1.424  0.020  1.424
 ADA  C5  H5   single  0.970  0.020  1.090
 ADA  C6  O6B  deloc   1.256  0.020  1.256
 ADA  C6  O6A  deloc   1.236  0.020  1.236
 ADA  O1  HO1  single  0.850  0.020  0.980
 ADA  O2  HO2  single  0.850  0.020  0.980
 ADA  O3  HO3  single  0.850  0.020  0.980
 ADA  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
 ADA  H1   C1  O5   104.71  3.000
 ADA  H1   C1  O1   110.84  3.000
 ADA  O5   C1  O1   112.73  3.000
 ADA  H1   C1  C2   109.58  3.000
 ADA  O5   C1  C2   110.13  3.000
 ADA  O1   C1  C2   108.78  3.000
 ADA  H2   C2  O2   110.82  3.000
 ADA  H2   C2  C3   108.35  3.000
 ADA  O2   C2  C3   112.54  3.000
 ADA  H2   C2  C1   106.34  3.000
 ADA  O2   C2  C1   108.68  3.000
 ADA  C3   C2  C1   109.92  3.000
 ADA  H3   C3  O3   110.47  3.000
 ADA  H3   C3  C4   107.11  3.000
 ADA  O3   C3  C4   113.10  3.000
 ADA  H3   C3  C2   108.49  3.000
 ADA  O3   C3  C2   107.21  3.000
 ADA  C4   C3  C2   110.41  3.000
 ADA  H4   C4  O4   110.98  3.000
 ADA  H4   C4  C5   106.79  3.000
 ADA  O4   C4  C5   112.29  3.000
 ADA  H4   C4  C3   107.51  3.000
 ADA  O4   C4  C3   110.03  3.000
 ADA  C5   C4  C3   109.08  3.000
 ADA  H5   C5  O5   110.40  3.000
 ADA  H5   C5  C6   107.53  3.000
 ADA  O5   C5  C6   105.79  3.000
 ADA  H5   C5  C4   107.54  3.000
 ADA  O5   C5  C4   111.66  3.000
 ADA  C6   C5  C4   113.86  3.000
 ADA  O6A  C6  O6B  126.95  3.000
 ADA  O6A  C6  C5   116.33  3.000
 ADA  O6B  C6  C5   116.72  3.000
 ADA  HO1  O1  C1   108.76  3.000
 ADA  HO2  O2  C2   107.50  3.000
 ADA  HO3  O3  C3   108.59  3.000
 ADA  HO4  O4  C4   102.14  3.000
 ADA  C5   O5  C1   115.46  3.000

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

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

