# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:44:03 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: D-galactaric acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)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
 GAE  GAE  'D-galactaric acid        '  ligand  22  14  .  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_GAE
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
 GAE  O6A  O  OC    -1  -0.742  -3.3857  -1.2599   0.4662
 GAE  C6   C  C      0   0.367  -3.1797  -0.0962   0.1070
 GAE  O6B  O  O      0  -0.445  -3.9691   0.6737  -0.4922
 GAE  C5   C  CH1    0  -0.114  -1.8178   0.5364   0.4585
 GAE  O5   O  OH1    0  -0.615  -1.8054   1.8688  -0.0023
 GAE  C4   C  CH1    0  -0.035  -0.6876  -0.2554  -0.1903
 GAE  O4   O  OH1    0  -0.672  -0.8412  -0.2326  -1.5968
 GAE  C3   C  CH1    0  -0.008   0.7056   0.2505   0.2207
 GAE  O3   O  OH1    0  -0.688   0.8528   0.2079   1.6277
 GAE  C2   C  CH1    0  -0.103   1.8342  -0.5383  -0.4411
 GAE  C1   C  C      0   0.364   3.2044   0.0972  -0.1134
 GAE  O1A  O  O      0  -0.507   4.0079  -0.6719   0.4727
 GAE  O1B  O  OC    -1  -0.651   3.3864   1.2749  -0.4324
 GAE  O2   O  OH1    0  -0.688   1.8174  -1.8658   0.0191
 GAE  H5   H  HCH1   0   0.156  -1.6968   0.5004   1.5500
 GAE  HO5  H  HOH1   0   0.401  -2.6943   1.9347  -0.4086
 GAE  H4   H  HCH1   0   0.255  -0.7888  -1.3002   0.1161
 GAE  HO4  H  HOH1   0   0.415  -0.9190   0.6940  -1.8544
 GAE  H3   H  HCH1   0   0.239   0.8087   1.2994  -0.0755
 GAE  HO3  H  HOH1   0   0.395   1.0253  -0.7137   1.8542
 GAE  H2   H  HCH1   0   0.280   1.6981  -0.5039  -1.5306
 GAE  HO2  H  HOH1   0   0.397   2.7225  -1.9656   0.3717

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
 GAE  C6   O6A  deloc   1.235  0.020  1.235
 GAE  O6B  C6   deloc   1.255  0.020  1.255
 GAE  C6   C5   single  1.542  0.020  1.542
 GAE  C4   C5   single  1.525  0.020  1.525
 GAE  O5   C5   single  1.410  0.020  1.410
 GAE  C5   H5   single  0.970  0.020  1.090
 GAE  O5   HO5  single  0.850  0.020  0.980
 GAE  O4   C4   single  1.415  0.020  1.415
 GAE  C4   C3   single  1.538  0.020  1.538
 GAE  C4   H4   single  0.970  0.020  1.090
 GAE  O4   HO4  single  0.850  0.020  0.980
 GAE  O3   C3   single  1.415  0.020  1.415
 GAE  C2   C3   single  1.528  0.020  1.528
 GAE  C3   H3   single  0.970  0.020  1.090
 GAE  O3   HO3  single  0.850  0.020  0.980
 GAE  O2   C2   single  1.405  0.020  1.405
 GAE  C2   C1   single  1.546  0.020  1.546
 GAE  C2   H2   single  0.970  0.020  1.090
 GAE  O1A  C1   deloc   1.257  0.020  1.257
 GAE  C1   O1B  deloc   1.234  0.020  1.234
 GAE  O2   HO2  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
 GAE  C5   C6  O6B  114.37  3.000
 GAE  C5   C6  O6A  117.86  3.000
 GAE  O6B  C6  O6A  127.73  3.000
 GAE  H5   C5  C4   108.91  3.000
 GAE  H5   C5  O5   110.77  3.000
 GAE  C4   C5  O5   110.19  3.000
 GAE  H5   C5  C6   108.07  3.000
 GAE  O5   C5  C6   108.72  3.000
 GAE  C4   C5  C6   110.15  3.000
 GAE  HO5  O5  C5   101.02  3.000
 GAE  H4   C4  C3   108.85  3.000
 GAE  H4   C4  O4   106.49  3.000
 GAE  C3   C4  O4   111.02  3.000
 GAE  H4   C4  C5   107.96  3.000
 GAE  C3   C4  C5   112.76  3.000
 GAE  O4   C4  C5   109.52  3.000
 GAE  HO4  O4  C4   106.83  3.000
 GAE  H3   C3  C2   107.93  3.000
 GAE  H3   C3  O3   106.74  3.000
 GAE  C2   C3  O3   109.77  3.000
 GAE  H3   C3  C4   109.16  3.000
 GAE  C2   C3  C4   112.55  3.000
 GAE  O3   C3  C4   110.49  3.000
 GAE  HO3  O3  C3   106.31  3.000
 GAE  H2   C2  O2   110.67  3.000
 GAE  H2   C2  C1   107.90  3.000
 GAE  O2   C2  C1   109.24  3.000
 GAE  H2   C2  C3   108.78  3.000
 GAE  C1   C2  C3   110.53  3.000
 GAE  O2   C2  C3   109.70  3.000
 GAE  O1B  C1  O1A  127.61  3.000
 GAE  O1B  C1  C2   117.94  3.000
 GAE  O1A  C1  C2   114.45  3.000
 GAE  HO2  O2  C2   101.76  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
 GAE  chir_01  C5  C6  C4  O5  negativ
 GAE  chir_02  C4  O4  C5  C3  positiv
 GAE  chir_03  C3  O3  C4  C2  positiv
 GAE  chir_04  C2  O2  C3  C1  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
 GAE  plan-1  O6A  0.020
 GAE  plan-1  C6   0.020
 GAE  plan-1  O6B  0.020
 GAE  plan-1  C5   0.020
 GAE  plan-2  C2   0.020
 GAE  plan-2  C1   0.020
 GAE  plan-2  O1A  0.020
 GAE  plan-2  O1B  0.020

