# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 07:52:41 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: ethyl beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
#
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
 EGA  EGA  'ethyl beta-D-galactopyranoside'  D-saccharide  30  14  .  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_EGA
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
 EGA  C2   C  CH1   0  -0.031  128.9916  11.2035  -2.9487
 EGA  C3   C  CH1   0   0.006  129.4001   9.8070  -3.4026
 EGA  C4   C  CH1   0  -0.004  128.1890   9.0220  -3.8968
 EGA  O5   O  O2    0  -0.496  127.1138  11.1189  -4.4431
 EGA  C7   C  CH2   0  -0.159  127.3845  14.0281  -4.6390
 EGA  C8   C  CH3   0  -0.688  126.8370  15.2713  -3.9779
 EGA  C1   C  CH1   0   0.306  128.2288  11.8945  -4.0771
 EGA  C5   C  CH1   0  -0.012  127.4671   9.8497  -4.9537
 EGA  C6   C  CH2   0  -0.157  126.2136   9.1714  -5.4679
 EGA  O1   O  O2    0  -0.493  127.7857  13.1162  -3.6266
 EGA  O2   O  OH1   0  -0.669  130.1697  11.9029  -2.6191
 EGA  O3   O  OH1   0  -0.670  130.0061   9.0749  -2.3671
 EGA  O4   O  OH1   0  -0.668  127.2906   8.7299  -2.8560
 EGA  O6   O  OH1   0  -0.667  125.8437   9.7778  -6.6845
 EGA  H2   H  HCH1  0   0.226  128.3209  11.1194  -2.0832
 EGA  H3   H  HCH1  0   0.210  130.0873   9.9181  -4.2576
 EGA  H4   H  HCH1  0   0.230  128.5468   8.1031  -4.3858
 EGA  H4A  H  HCH2  0   0.211  126.6262  13.5819  -5.2897
 EGA  H5A  H  HCH2  0   0.207  128.2459  14.2804  -5.2699
 EGA  H6   H  HCH3  0   0.232  126.5383  15.9896  -4.7411
 EGA  H7   H  HCH3  0   0.230  125.9608  15.0465  -3.3695
 EGA  H8   H  HCH3  0   0.229  127.5851  15.7499  -3.3452
 EGA  H1   H  HCH1  0   0.176  128.8995  12.0106  -4.9516
 EGA  H5   H  HCH1  0   0.226  128.1655   9.9652  -5.7989
 EGA  H61  H  HCH2  0   0.208  125.4198   9.2517  -4.7166
 EGA  H62  H  HCH2  0   0.201  126.4258   8.1020  -5.5970
 EGA  HO2  H  HOH1  0   0.458  129.9710  12.5422  -1.9293
 EGA  HO3  H  HOH1  0   0.451  130.6837   9.6297  -1.9652
 EGA  HO4  H  HOH1  0   0.450  127.7824   8.2945  -2.1518
 EGA  HO6  H  HOH1  0   0.454  124.9783   9.4432  -6.9355

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
 EGA  O6  C6   single  1.409  0.020  1.409
 EGA  C6  C5   single  1.515  0.020  1.515
 EGA  C5  O5   single  1.413  0.020  1.413
 EGA  C5  C4   single  1.524  0.020  1.524
 EGA  O5  C1   single  1.407  0.020  1.407
 EGA  C7  C8   single  1.511  0.020  1.511
 EGA  C7  O1   single  1.420  0.020  1.420
 EGA  C1  O1   single  1.375  0.020  1.375
 EGA  C1  C2   single  1.527  0.020  1.527
 EGA  C4  C3   single  1.525  0.020  1.525
 EGA  C4  O4   single  1.406  0.020  1.406
 EGA  C3  C2   single  1.524  0.020  1.524
 EGA  C3  O3   single  1.406  0.020  1.406
 EGA  C2  O2   single  1.409  0.020  1.409
 EGA  C2  H2   single  0.970  0.020  1.090
 EGA  C3  H3   single  0.970  0.020  1.090
 EGA  C4  H4   single  0.970  0.020  1.090
 EGA  C7  H4A  single  0.970  0.020  1.090
 EGA  C7  H5A  single  0.970  0.020  1.090
 EGA  C8  H6   single  0.970  0.020  1.090
 EGA  C8  H7   single  0.970  0.020  1.090
 EGA  C8  H8   single  0.970  0.020  1.090
 EGA  C1  H1   single  0.970  0.020  1.090
 EGA  C5  H5   single  0.970  0.020  1.090
 EGA  C6  H61  single  0.970  0.020  1.090
 EGA  C6  H62  single  0.970  0.020  1.090
 EGA  O2  HO2  single  0.850  0.020  0.980
 EGA  O3  HO3  single  0.850  0.020  0.980
 EGA  O4  HO4  single  0.850  0.020  0.980
 EGA  O6  HO6  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
 EGA  H2   C2  O2   111.36  3.000
 EGA  H2   C2  C1   108.18  3.000
 EGA  O2   C2  C1   111.45  3.000
 EGA  H2   C2  C3   109.16  3.000
 EGA  O2   C2  C3   107.48  3.000
 EGA  C1   C2  C3   109.17  3.000
 EGA  H3   C3  O3   110.80  3.000
 EGA  H3   C3  C4   107.19  3.000
 EGA  O3   C3  C4   108.24  3.000
 EGA  H3   C3  C2   107.80  3.000
 EGA  O3   C3  C2   111.92  3.000
 EGA  C4   C3  C2   110.80  3.000
 EGA  H4   C4  O4   111.30  3.000
 EGA  H4   C4  C5   107.41  3.000
 EGA  O4   C4  C5   108.88  3.000
 EGA  H4   C4  C3   108.39  3.000
 EGA  O4   C4  C3   111.99  3.000
 EGA  C5   C4  C3   108.73  3.000
 EGA  C5   O5  C1   113.02  3.000
 EGA  H5A  C7  H4A  107.21  3.000
 EGA  H5A  C7  O1   109.61  3.000
 EGA  H4A  C7  O1   110.96  3.000
 EGA  H5A  C7  C8   110.30  3.000
 EGA  H4A  C7  C8   110.16  3.000
 EGA  O1   C7  C8   108.59  3.000
 EGA  H8   C8  H7   108.55  3.000
 EGA  H8   C8  H6   107.77  3.000
 EGA  H7   C8  H6   107.85  3.000
 EGA  H8   C8  C7   111.49  3.000
 EGA  H7   C8  C7   111.45  3.000
 EGA  H6   C8  C7   109.59  3.000
 EGA  H1   C1  O1   111.12  3.000
 EGA  H1   C1  O5   109.40  3.000
 EGA  O1   C1  O5   108.64  3.000
 EGA  H1   C1  C2   109.16  3.000
 EGA  O1   C1  C2   108.71  3.000
 EGA  O5   C1  C2   109.79  3.000
 EGA  H5   C5  C6   108.10  3.000
 EGA  H5   C5  O5   109.96  3.000
 EGA  C6   C5  O5   108.54  3.000
 EGA  H5   C5  C4   106.76  3.000
 EGA  O5   C5  C4   110.83  3.000
 EGA  C6   C5  C4   112.58  3.000
 EGA  H62  C6  H61  106.98  3.000
 EGA  H62  C6  O6   111.62  3.000
 EGA  H61  C6  O6   111.73  3.000
 EGA  H62  C6  C5   108.43  3.000
 EGA  H61  C6  C5   109.50  3.000
 EGA  O6   C6  C5   108.52  3.000
 EGA  C1   O1  C7   115.33  3.000
 EGA  HO2  O2  C2   108.97  3.000
 EGA  HO3  O3  C3   108.09  3.000
 EGA  HO4  O4  C4   108.00  3.000
 EGA  HO6  O6  C6   108.18  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
 EGA  Var_01  H4A  C7  O1  C1   54.78  30.0  1
 EGA  Var_02  H6   C8  C7  O1  179.11  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
 EGA  chir_01  C2  C1  C3  O2  negativ
 EGA  chir_02  C3  O3  C2  C4  positiv
 EGA  chir_03  C4  O4  C5  C3  negativ
 EGA  chir_04  C1  O1  O5  C2  positiv
 EGA  chir_05  C5  O5  C6  C4  positiv

