# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:52:18 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[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
 GLC  GLC  'alpha-D-glucopyranose    '  D-saccharide  24  12  .  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_GLC
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
 GLC  C1   C  CH1   0   0.239   8.4817  13.2129  37.4320
 GLC  C2   C  CH1   0  -0.029   8.6276  12.6171  38.8363
 GLC  C3   C  CH1   0  -0.054   8.9226  13.7054  39.8678
 GLC  C4   C  CH1   0   0.025  10.1167  14.5481  39.4265
 GLC  C5   C  CH1   0  -0.035   9.8679  15.0721  38.0123
 GLC  C6   C  CH2   0  -0.169  11.0672  15.8280  37.4605
 GLC  O1   O  OH1   0  -0.654   7.2901  13.8966  37.2257
 GLC  O2   O  OH1   0  -0.659   7.4619  11.8973  39.1359
 GLC  O3   O  OH1   0  -0.656   9.1012  13.1571  41.1562
 GLC  O4   O  OH1   0  -0.664  10.3169  15.6500  40.2752
 GLC  O5   O  O2    0  -0.495   9.6139  13.9872  37.1401
 GLC  O6   O  OH1   0  -0.659  10.8323  16.3850  36.1902
 GLC  H1   H  HCH1  0   0.242   8.4990  12.4076  36.6934
 GLC  H2   H  HCH1  0   0.221   9.5063  11.9528  38.7964
 GLC  H3   H  HCH1  0   0.236   8.0557  14.3715  39.9643
 GLC  H4   H  HCH1  0   0.208  11.0112  13.9016  39.3991
 GLC  H5   H  HCH1  0   0.219   9.0044  15.7561  38.0459
 GLC  H61  H  HCH2  0   0.214  11.3692  16.5891  38.1870
 GLC  H62  H  HCH2  0   0.220  11.9052  15.1338  37.3540
 GLC  HO1  H  HOH1  0   0.455   7.0016  14.3620  38.0178
 GLC  HO2  H  HOH1  0   0.450   7.5494  11.5474  40.0289
 GLC  HO3  H  HOH1  0   0.449   9.8642  12.5659  41.1401
 GLC  HO4  H  HOH1  0   0.451  10.4373  15.3212  41.1723
 GLC  HO6  H  HOH1  0   0.446  10.1927  17.0972  36.2882

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
 GLC  C1  C2   single  1.532  0.020  1.532
 GLC  C1  O1   single  1.389  0.020  1.389
 GLC  C1  O5   single  1.402  0.020  1.402
 GLC  C1  H1   single  0.970  0.020  1.090
 GLC  C2  C3   single  1.528  0.020  1.528
 GLC  C2  O2   single  1.402  0.020  1.402
 GLC  C2  H2   single  0.970  0.020  1.090
 GLC  C3  C4   single  1.527  0.020  1.527
 GLC  C3  O3   single  1.412  0.020  1.412
 GLC  C3  H3   single  0.970  0.020  1.090
 GLC  C4  C5   single  1.529  0.020  1.529
 GLC  C4  O4   single  1.405  0.020  1.405
 GLC  C4  H4   single  0.970  0.020  1.090
 GLC  C5  C6   single  1.521  0.020  1.521
 GLC  C5  O5   single  1.415  0.020  1.415
 GLC  C5  H5   single  0.970  0.020  1.090
 GLC  C6  O6   single  1.407  0.020  1.407
 GLC  C6  H61  single  0.970  0.020  1.090
 GLC  C6  H62  single  0.970  0.020  1.090
 GLC  O1  HO1  single  0.850  0.020  0.980
 GLC  O2  HO2  single  0.850  0.020  0.980
 GLC  O3  HO3  single  0.850  0.020  0.980
 GLC  O4  HO4  single  0.850  0.020  0.980
 GLC  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
 GLC  H1   C1  O5   104.68  3.000
 GLC  H1   C1  O1   106.01  3.000
 GLC  O5   C1  O1   112.95  3.000
 GLC  H1   C1  C2   109.35  3.000
 GLC  O5   C1  C2   109.18  3.000
 GLC  O1   C1  C2   114.15  3.000
 GLC  H2   C2  O2   111.17  3.000
 GLC  H2   C2  C3   107.44  3.000
 GLC  O2   C2  C3   112.44  3.000
 GLC  H2   C2  C1   106.08  3.000
 GLC  O2   C2  C1   108.43  3.000
 GLC  C3   C2  C1   111.10  3.000
 GLC  H3   C3  O3   104.80  3.000
 GLC  H3   C3  C4   107.96  3.000
 GLC  O3   C3  C4   112.28  3.000
 GLC  H3   C3  C2   109.83  3.000
 GLC  O3   C3  C2   111.34  3.000
 GLC  C4   C3  C2   110.42  3.000
 GLC  H4   C4  O4   111.03  3.000
 GLC  H4   C4  C5   108.04  3.000
 GLC  O4   C4  C5   108.25  3.000
 GLC  H4   C4  C3   108.52  3.000
 GLC  O4   C4  C3   111.70  3.000
 GLC  C5   C4  C3   109.22  3.000
 GLC  H5   C5  O5   110.73  3.000
 GLC  H5   C5  C6   108.68  3.000
 GLC  O5   C5  C6   107.39  3.000
 GLC  H5   C5  C4   108.19  3.000
 GLC  O5   C5  C4   109.68  3.000
 GLC  C6   C5  C4   112.19  3.000
 GLC  H62  C6  H61  107.13  3.000
 GLC  H62  C6  O6   106.95  3.000
 GLC  H61  C6  O6   111.72  3.000
 GLC  H62  C6  C5   108.91  3.000
 GLC  H61  C6  C5   108.80  3.000
 GLC  O6   C6  C5   113.12  3.000
 GLC  HO1  O1  C1   111.88  3.000
 GLC  HO2  O2  C2   108.00  3.000
 GLC  HO3  O3  C3   108.83  3.000
 GLC  HO4  O4  C4   108.22  3.000
 GLC  C5   O5  C1   116.10  3.000
 GLC  HO6  O6  C6   108.18  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
 GLC  chir_01  C1  C2  O1  O5  negativ
 GLC  chir_02  C2  O2  C1  C3  negativ
 GLC  chir_03  C3  O3  C2  C4  positiv
 GLC  chir_04  C4  O4  C5  C3  positiv
 GLC  chir_05  C5  O5  C4  C6  negativ

