# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:34:41 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-O-methyl-alpha-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@@H](O)O[C@H](CO)[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
 2GS  2GS  2-O-methyl-alpha-D-galactopyranose  D-saccharide  27  13  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2GS
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
 2GS  C1   C  CH1   0   0.281  -3.0059   0.5934   0.9458
 2GS  C2   C  CH1   0  -0.067  -2.1335   1.5727   0.1623
 2GS  C3   C  CH1   0  -0.028  -0.7672   1.7406   0.8416
 2GS  C4   C  CH1   0   0.035  -0.1461   0.3712   1.0606
 2GS  C5   C  CH1   0  -0.077  -1.0939  -0.6116   1.7686
 2GS  C6   C  CH2   0  -0.172  -1.2630  -0.4200   3.2735
 2GS  O1   O  OH1   0  -0.658  -4.2079   0.3500   0.3153
 2GS  O2   O  O2    0  -0.502  -2.0145   1.0667  -1.1454
 2GS  O3   O  OH1   0  -0.662  -0.9122   2.3930   2.0803
 2GS  O4   O  OH1   0  -0.664   1.0702   0.5318   1.7454
 2GS  O5   O  O2    0  -0.506  -2.3470  -0.6476   1.1018
 2GS  O6   O  OH1   0  -0.671  -1.9945  -1.4864   3.8421
 2GS  H1   H  HCH1  0   0.218  -3.2451   1.0322   1.9210
 2GS  H2   H  HCH1  0   0.245  -2.6470   2.5475   0.1483
 2GS  H3   H  HCH1  0   0.240  -0.1027   2.3168   0.1813
 2GS  H4   H  HCH1  0   0.235   0.0267  -0.0393   0.0565
 2GS  H5   H  HCH1  0   0.246  -0.6825  -1.6180   1.6287
 2GS  H61  H  HCH2  0   0.211  -1.7183   0.5463   3.5097
 2GS  H62  H  HCH2  0   0.226  -0.2787  -0.4292   3.7425
 2GS  H71  H  HCH3  0   0.242  -1.7387   1.5443  -3.0938
 2GS  H72  H  HCH3  0   0.215  -0.7895   2.5390  -1.9820
 2GS  H73  H  HCH3  0   0.214  -2.5334   2.8155  -2.1468
 2GS  HO1  H  HOH1  0   0.448  -4.0370   0.2138  -0.6261
 2GS  HO3  H  HOH1  0   0.457  -1.2163   3.2919   1.9180
 2GS  HO4  H  HOH1  0   0.455   1.5518  -0.3007   1.7100
 2GS  HO6  H  HOH1  0   0.444  -2.8657  -1.4996   3.4339
 2GS  C7   C  CH3   0  -0.406  -1.7551   2.0452  -2.1271

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
 2GS  C1  O5   single  1.414  0.020  1.414
 2GS  C1  C2   single  1.528  0.020  1.528
 2GS  C1  O1   single  1.379  0.020  1.379
 2GS  C1  H1   single  0.970  0.020  1.090
 2GS  C2  O2   single  1.407  0.020  1.407
 2GS  C2  C3   single  1.535  0.020  1.535
 2GS  C2  H2   single  0.970  0.020  1.090
 2GS  C3  C4   single  1.520  0.020  1.520
 2GS  C3  O3   single  1.408  0.020  1.408
 2GS  C3  H3   single  0.970  0.020  1.090
 2GS  C4  O4   single  1.405  0.020  1.405
 2GS  C4  C5   single  1.538  0.020  1.538
 2GS  C4  H4   single  0.970  0.020  1.090
 2GS  C5  O5   single  1.420  0.020  1.420
 2GS  C5  C6   single  1.526  0.020  1.526
 2GS  C5  H5   single  0.970  0.020  1.090
 2GS  C6  O6   single  1.413  0.020  1.413
 2GS  C6  H61  single  0.970  0.020  1.090
 2GS  C6  H62  single  0.970  0.020  1.090
 2GS  C7  O2   single  1.410  0.020  1.410
 2GS  C7  H71  single  0.970  0.020  1.090
 2GS  C7  H72  single  0.970  0.020  1.090
 2GS  C7  H73  single  0.970  0.020  1.090
 2GS  O1  HO1  single  0.850  0.020  0.980
 2GS  O3  HO3  single  0.850  0.020  0.980
 2GS  O4  HO4  single  0.850  0.020  0.980
 2GS  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
 2GS  H1   C1  O5   110.80  3.000
 2GS  H1   C1  O1   106.70  3.000
 2GS  O5   C1  O1   107.57  3.000
 2GS  H1   C1  C2   108.92  3.000
 2GS  O1   C1  C2   112.11  3.000
 2GS  O5   C1  C2   110.68  3.000
 2GS  H2   C2  O2   110.23  3.000
 2GS  H2   C2  C3   108.89  3.000
 2GS  O2   C2  C3   112.04  3.000
 2GS  H2   C2  C1   107.91  3.000
 2GS  C3   C2  C1   110.57  3.000
 2GS  O2   C2  C1   107.11  3.000
 2GS  H3   C3  O3   110.35  3.000
 2GS  H3   C3  C4   108.16  3.000
 2GS  O3   C3  C4   109.45  3.000
 2GS  H3   C3  C2   109.23  3.000
 2GS  O3   C3  C2   110.39  3.000
 2GS  C4   C3  C2   109.21  3.000
 2GS  H4   C4  O4   110.61  3.000
 2GS  H4   C4  C5   106.20  3.000
 2GS  O4   C4  C5   112.47  3.000
 2GS  H4   C4  C3   105.62  3.000
 2GS  C5   C4  C3   112.97  3.000
 2GS  O4   C4  C3   108.73  3.000
 2GS  H5   C5  O5   104.36  3.000
 2GS  H5   C5  C6   106.42  3.000
 2GS  O5   C5  C6   111.62  3.000
 2GS  H5   C5  C4   107.25  3.000
 2GS  C6   C5  C4   116.22  3.000
 2GS  O5   C5  C4   110.11  3.000
 2GS  H62  C6  H61  106.87  3.000
 2GS  H62  C6  O6   106.74  3.000
 2GS  H61  C6  O6   111.37  3.000
 2GS  H62  C6  C5   108.84  3.000
 2GS  H61  C6  C5   111.70  3.000
 2GS  O6   C6  C5   111.06  3.000
 2GS  HO1  O1  C1   108.43  3.000
 2GS  C7   O2  C2   114.39  3.000
 2GS  HO3  O3  C3   108.48  3.000
 2GS  HO4  O4  C4   108.45  3.000
 2GS  C5   O5  C1   116.16  3.000
 2GS  HO6  O6  C6   107.97  3.000
 2GS  H73  C7  H72  108.18  3.000
 2GS  H73  C7  H71  108.56  3.000
 2GS  H72  C7  H71  108.18  3.000
 2GS  H73  C7  O2   111.71  3.000
 2GS  H72  C7  O2   112.53  3.000
 2GS  H71  C7  O2   107.56  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
 2GS  Var_01  H71  C7  O2  C2  -176.98  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
 2GS  chir_01  C1  O5  C2  O1  negativ
 2GS  chir_02  C2  O2  C3  C1  positiv
 2GS  chir_03  C3  O3  C2  C4  positiv
 2GS  chir_04  C4  O4  C3  C5  positiv
 2GS  chir_05  C5  O5  C4  C6  negativ

