# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:23:38 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-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
 BGC  BGC  'beta-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_BGC
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
 BGC  C2    C  CH1   0  -0.023  -1.6081   0.3113  -0.2230
 BGC  C3    C  CH1   0  -0.012  -1.0653  -1.0392   0.2213
 BGC  C4    C  CH1   0   0.035   0.3802  -1.2193  -0.2289
 BGC  C5    C  CH1   0  -0.015   1.2145  -0.0152   0.2126
 BGC  C6    C  CH2   0  -0.156   2.6313  -0.0849  -0.3165
 BGC  C1    C  CH1   0   0.262  -0.6590   1.4071   0.2529
 BGC  O1    O  OH1   0  -0.661  -1.1119   2.6220  -0.2179
 BGC  O2    O  OH1   0  -0.670  -2.8913   0.4540   0.3340
 BGC  O3    O  OH1   0  -0.673  -1.8070  -2.1128  -0.3076
 BGC  O4    O  OH1   0  -0.672   0.9501  -2.3760   0.3321
 BGC  O5    O  O2    0  -0.498   0.6252   1.1714  -0.2735
 BGC  O6    O  OH1   0  -0.671   3.3591   1.0059   0.1956
 BGC  H2    H  HCH1  0   0.220  -1.6415   0.3417  -1.3231
 BGC  H3    H  HCH1  0   0.215  -1.0794  -1.0634   1.3235
 BGC  H4    H  HCH1  0   0.210   0.3978  -1.2655  -1.3300
 BGC  H5    H  HCH1  0   0.221   1.2456   0.0019   1.3150
 BGC  H6C1  H  HCH2  0   0.213   3.0678  -1.0417  -0.0121
 BGC  H6C2  H  HCH2  0   0.196   2.6030  -0.0775  -1.4153
 BGC  H1    H  HCH1  0   0.191  -0.6100   1.3927   1.3557
 BGC  HA    H  HOH1  0   0.467  -0.7700   3.3306   0.3369
 BGC  HB    H  HOH1  0   0.456  -3.3107   1.2265  -0.0575
 BGC  HC    H  HOH1  0   0.457  -2.6814  -2.1075   0.0941
 BGC  HD    H  HOH1  0   0.454   0.4002  -3.1289   0.0910
 BGC  H6    H  HOH1  0   0.457   4.2748   0.9061  -0.0785

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
 BGC  C2  C3    single  1.522  0.020  1.522
 BGC  C2  C1    single  1.526  0.020  1.526
 BGC  C2  O2    single  1.406  0.020  1.406
 BGC  C2  H2    single  0.970  0.020  1.090
 BGC  C3  C4    single  1.525  0.020  1.525
 BGC  C3  O3    single  1.408  0.020  1.408
 BGC  C3  H3    single  0.970  0.020  1.090
 BGC  C4  C5    single  1.530  0.020  1.530
 BGC  C4  O4    single  1.406  0.020  1.406
 BGC  C4  H4    single  0.970  0.020  1.090
 BGC  C5  C6    single  1.514  0.020  1.514
 BGC  C5  O5    single  1.411  0.020  1.411
 BGC  C5  H5    single  0.970  0.020  1.090
 BGC  C6  O6    single  1.408  0.020  1.408
 BGC  C6  H6C1  single  0.970  0.020  1.090
 BGC  C6  H6C2  single  0.970  0.020  1.090
 BGC  C1  O1    single  1.379  0.020  1.379
 BGC  C1  O5    single  1.408  0.020  1.408
 BGC  C1  H1    single  0.970  0.020  1.090
 BGC  O1  HA    single  0.850  0.020  0.980
 BGC  O2  HB    single  0.850  0.020  0.980
 BGC  O3  HC    single  0.850  0.020  0.980
 BGC  O4  HD    single  0.850  0.020  0.980
 BGC  O6  H6    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
 BGC  H2    C2  O2    111.43  3.000
 BGC  H2    C2  C1    108.10  3.000
 BGC  O2    C2  C1    111.79  3.000
 BGC  H2    C2  C3    109.09  3.000
 BGC  O2    C2  C3    107.46  3.000
 BGC  C1    C2  C3    108.93  3.000
 BGC  H3    C3  O3    110.61  3.000
 BGC  H3    C3  C4    107.74  3.000
 BGC  O3    C3  C4    107.37  3.000
 BGC  H3    C3  C2    107.87  3.000
 BGC  O3    C3  C2    112.28  3.000
 BGC  C4    C3  C2    110.90  3.000
 BGC  H4    C4  O4    110.95  3.000
 BGC  H4    C4  C5    108.22  3.000
 BGC  O4    C4  C5    108.13  3.000
 BGC  H4    C4  C3    108.36  3.000
 BGC  O4    C4  C3    111.32  3.000
 BGC  C5    C4  C3    109.81  3.000
 BGC  H5    C5  O5    110.06  3.000
 BGC  H5    C5  C6    108.88  3.000
 BGC  O5    C5  C6    108.00  3.000
 BGC  H5    C5  C4    108.42  3.000
 BGC  O5    C5  C4    109.55  3.000
 BGC  C6    C5  C4    111.92  3.000
 BGC  H6C2  C6  H6C1  107.11  3.000
 BGC  H6C2  C6  O6    111.83  3.000
 BGC  H6C1  C6  O6    111.71  3.000
 BGC  H6C2  C6  C5    108.96  3.000
 BGC  H6C1  C6  C5    108.43  3.000
 BGC  O6    C6  C5    108.72  3.000
 BGC  H1    C1  O5    109.32  3.000
 BGC  H1    C1  O1    111.53  3.000
 BGC  O5    C1  O1    108.62  3.000
 BGC  H1    C1  C2    109.25  3.000
 BGC  O5    C1  C2    109.31  3.000
 BGC  O1    C1  C2    108.77  3.000
 BGC  HA    O1  C1    109.57  3.000
 BGC  HB    O2  C2    108.55  3.000
 BGC  HC    O3  C3    108.52  3.000
 BGC  HD    O4  C4    108.17  3.000
 BGC  C1    O5  C5    113.14  3.000
 BGC  H6    O6  C6    107.96  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
 BGC  chir_01  C2  C3  C1  O2  positiv
 BGC  chir_02  C3  O3  C2  C4  positiv
 BGC  chir_03  C4  O4  C3  C5  negativ
 BGC  chir_04  C5  O5  C4  C6  negativ
 BGC  chir_05  C1  O1  O5  C2  positiv

