# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:38:05 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: methyl alpha-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[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
 AMG  AMG  'methyl alpha-D-galactopyranoside'  D-saccharide  27  13  .  2020-10-20  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AMG
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
 AMG  C1   C  CH1   0   0.253   1.2047  -0.6204  -0.1710
 AMG  C2   C  CH1   0  -0.017   0.3888  -0.5168  -1.4633
 AMG  C3   C  CH1   0   0.002  -0.5968   0.6410  -1.3722
 AMG  C4   C  CH1   0  -0.004  -1.4668   0.4844  -0.1270
 AMG  C5   C  CH1   0  -0.011  -0.5667   0.3357   1.0918
 AMG  C6   C  CH2   0  -0.159  -1.3504   0.0878   2.3628
 AMG  O1   O  O2    0  -0.492   2.0442   0.4826  -0.0859
 AMG  O2   O  OH1   0  -0.670   1.1955  -0.3138  -2.5972
 AMG  O3   O  OH1   0  -0.677  -1.4544   0.6883  -2.4883
 AMG  O4   O  OH1   0  -0.674  -2.3084  -0.6398  -0.2181
 AMG  O5   O  O2    0  -0.502   0.3495  -0.7366   0.9313
 AMG  O6   O  OH1   0  -0.669  -0.4747   0.2025   3.4601
 AMG  H1   H  HCH1  0   0.226   1.7937  -1.5501  -0.1703
 AMG  H2   H  HCH1  0   0.230  -0.1828  -1.4496  -1.5494
 AMG  H3   H  HCH1  0   0.219  -0.0349   1.5812  -1.2757
 AMG  H4   H  HCH1  0   0.232  -2.0550   1.4057   0.0038
 AMG  H5   H  HCH1  0   0.233  -0.0294   1.2872   1.2077
 AMG  H61  H  HCH2  0   0.201  -2.1587   0.8294   2.4111
 AMG  H62  H  HCH2  0   0.204  -1.8227  -0.9006   2.3232
 AMG  H71  H  HCH3  0   0.236   3.6429   1.2722   0.8738
 AMG  H72  H  HCH3  0   0.217   2.4933   0.4697   1.9558
 AMG  H73  H  HCH3  0   0.210   3.5704  -0.4982   0.9322
 AMG  HO2  H  HOH1  0   0.459   1.5653  -1.1586  -2.8703
 AMG  HO3  H  HOH1  0   0.454  -0.9182   0.6254  -3.2862
 AMG  HO4  H  HOH1  0   0.451  -2.7584  -0.6058  -1.0695
 AMG  HO6  H  HOH1  0   0.455  -0.9796   0.0307   4.2598
 AMG  C7   C  CH3   0  -0.409   2.9737   0.4198   0.9751

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
 AMG  C1  C2   single  1.532  0.020  1.532
 AMG  C1  O1   single  1.389  0.020  1.389
 AMG  C1  O5   single  1.400  0.020  1.400
 AMG  C1  H1   single  0.970  0.020  1.090
 AMG  C2  C3   single  1.523  0.020  1.523
 AMG  C2  O2   single  1.406  0.020  1.406
 AMG  C2  H2   single  0.970  0.020  1.090
 AMG  C3  C4   single  1.527  0.020  1.527
 AMG  C3  O3   single  1.408  0.020  1.408
 AMG  C3  H3   single  0.970  0.020  1.090
 AMG  C4  C5   single  1.522  0.020  1.522
 AMG  C4  O4   single  1.407  0.020  1.407
 AMG  C4  H4   single  0.970  0.020  1.090
 AMG  C5  C6   single  1.514  0.020  1.514
 AMG  C5  O5   single  1.420  0.020  1.420
 AMG  C5  H5   single  0.970  0.020  1.090
 AMG  C6  O6   single  1.409  0.020  1.409
 AMG  C6  H61  single  0.970  0.020  1.090
 AMG  C6  H62  single  0.970  0.020  1.090
 AMG  C7  O1   single  1.412  0.020  1.412
 AMG  C7  H71  single  0.970  0.020  1.090
 AMG  C7  H72  single  0.970  0.020  1.090
 AMG  C7  H73  single  0.970  0.020  1.090
 AMG  O2  HO2  single  0.850  0.020  0.980
 AMG  O3  HO3  single  0.850  0.020  0.980
 AMG  O4  HO4  single  0.850  0.020  0.980
 AMG  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
 AMG  H1   C1  O5   104.85  3.000
 AMG  H1   C1  O1   110.33  3.000
 AMG  O5   C1  O1   112.76  3.000
 AMG  H1   C1  C2   110.04  3.000
 AMG  O5   C1  C2   110.15  3.000
 AMG  O1   C1  C2   108.66  3.000
 AMG  H2   C2  O2   110.99  3.000
 AMG  H2   C2  C3   108.29  3.000
 AMG  O2   C2  C3   108.04  3.000
 AMG  H2   C2  C1   106.63  3.000
 AMG  O2   C2  C1   112.61  3.000
 AMG  C3   C2  C1   110.22  3.000
 AMG  H3   C3  O3   110.62  3.000
 AMG  H3   C3  C4   107.90  3.000
 AMG  O3   C3  C4   107.62  3.000
 AMG  H3   C3  C2   108.93  3.000
 AMG  O3   C3  C2   111.84  3.000
 AMG  C4   C3  C2   109.84  3.000
 AMG  H4   C4  O4   110.91  3.000
 AMG  H4   C4  C5   107.61  3.000
 AMG  O4   C4  C5   109.11  3.000
 AMG  H4   C4  C3   108.38  3.000
 AMG  O4   C4  C3   111.70  3.000
 AMG  C5   C4  C3   109.02  3.000
 AMG  H5   C5  O5   110.51  3.000
 AMG  H5   C5  C6   107.85  3.000
 AMG  O5   C5  C6   107.78  3.000
 AMG  H5   C5  C4   106.80  3.000
 AMG  O5   C5  C4   111.40  3.000
 AMG  C6   C5  C4   112.46  3.000
 AMG  H62  C6  H61  107.06  3.000
 AMG  H62  C6  O6   111.68  3.000
 AMG  H61  C6  O6   111.62  3.000
 AMG  H62  C6  C5   109.90  3.000
 AMG  H61  C6  C5   107.91  3.000
 AMG  O6   C6  C5   108.59  3.000
 AMG  C7   O1  C1   114.12  3.000
 AMG  HO2  O2  C2   108.83  3.000
 AMG  HO3  O3  C3   108.38  3.000
 AMG  HO4  O4  C4   107.96  3.000
 AMG  C5   O5  C1   114.87  3.000
 AMG  HO6  O6  C6   107.87  3.000
 AMG  H73  C7  H72  108.22  3.000
 AMG  H73  C7  H71  108.52  3.000
 AMG  H72  C7  H71  108.53  3.000
 AMG  H73  C7  O1   111.49  3.000
 AMG  H72  C7  O1   112.51  3.000
 AMG  H71  C7  O1   107.46  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
 AMG  Var_01  H71  C7  O1  C1  173.69  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
 AMG  chir_01  C1  C2  O1  O5  negativ
 AMG  chir_02  C2  O2  C1  C3  negativ
 AMG  chir_03  C3  O3  C2  C4  positiv
 AMG  chir_04  C4  O4  C5  C3  negativ
 AMG  chir_05  C5  O5  C4  C6  negativ

