# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 12:33:03 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-bromo-6-deoxy-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H](CBr)[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
 6BG  6BG  6-bromo-6-deoxy-beta-D-glucopyranose  D-saccharide  23  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6BG
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
 6BG  BR6  BR  BR    0  -0.128  -2.9280   0.3129   0.0246
 6BG  C6   C   CH2   0  -0.545  -1.4476  -0.8724   0.5239
 6BG  C5   C   CH1   0   0.028  -0.1438  -0.4049  -0.0782
 6BG  O5   O   O2    0  -0.492   0.1499   0.8717   0.4296
 6BG  C1   C   CH1   0   0.262   1.2909   1.4471  -0.1669
 6BG  O1   O   OH1   0  -0.658   1.4659   2.7102   0.3548
 6BG  C4   C   CH1   0   0.022   0.9920  -1.3857   0.2682
 6BG  O4   O   OH1   0  -0.668   0.7548  -2.6451  -0.3097
 6BG  C3   C   CH1   0   0.010   2.3023  -0.8365  -0.2803
 6BG  O3   O   OH1   0  -0.667   3.3430  -1.6733   0.1531
 6BG  C2   C   CH1   0  -0.029   2.5144   0.6033   0.1755
 6BG  O2   O   OH1   0  -0.670   3.6710   1.0798  -0.4673
 6BG  H1   H   HCH2  0   0.294  -1.4065  -0.8849   1.6134
 6BG  H2   H   HCH2  0   0.300  -1.7070  -1.8647   0.1613
 6BG  H3   H   HCH1  0   0.236  -0.2421  -0.3738  -1.1750
 6BG  H4   H   HCH1  0   0.195   1.1540   1.4740  -1.2622
 6BG  H5   H   HOH1  0   0.467   0.8737   3.3270  -0.0877
 6BG  H6   H   HCH1  0   0.234   1.0726  -1.4551   1.3621
 6BG  H7   H   HOH1  0   0.462   0.3765  -3.2287   0.3528
 6BG  H8   H   HCH1  0   0.212   2.2302  -0.8380  -1.3813
 6BG  H9   H   HOH1  0   0.451   4.1692  -1.3329  -0.2060
 6BG  H10  H   HCH1  0   0.224   2.6337   0.6104   1.2699
 6BG  H11  H   HOH1  0   0.458   3.9580   1.8852  -0.0264

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
 6BG  O3  C3   single  1.404  0.020  1.404
 6BG  O2  C2   single  1.406  0.020  1.406
 6BG  C3  C2   single  1.525  0.020  1.525
 6BG  C3  C4   single  1.523  0.020  1.523
 6BG  O4  C4   single  1.406  0.020  1.406
 6BG  C2  C1   single  1.525  0.020  1.525
 6BG  C4  C5   single  1.540  0.020  1.540
 6BG  C1  O1   single  1.378  0.020  1.378
 6BG  C1  O5   single  1.410  0.020  1.410
 6BG  C5  O5   single  1.405  0.020  1.405
 6BG  C5  C6   single  1.510  0.020  1.510
 6BG  C6  BR6  single  1.961  0.020  1.961
 6BG  C6  H1   single  0.970  0.020  1.090
 6BG  C6  H2   single  0.970  0.020  1.090
 6BG  C5  H3   single  0.970  0.020  1.090
 6BG  C1  H4   single  0.970  0.020  1.090
 6BG  O1  H5   single  0.850  0.020  0.980
 6BG  C4  H6   single  0.970  0.020  1.090
 6BG  O4  H7   single  0.850  0.020  0.980
 6BG  C3  H8   single  0.970  0.020  1.090
 6BG  O3  H9   single  0.850  0.020  0.980
 6BG  C2  H10  single  0.970  0.020  1.090
 6BG  O2  H11  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
 6BG  H2   C6  H1   109.37  3.000
 6BG  H2   C6  C5   110.81  3.000
 6BG  H1   C6  C5   111.68  3.000
 6BG  H2   C6  BR6  106.65  3.000
 6BG  H1   C6  BR6  106.84  3.000
 6BG  C5   C6  BR6  111.29  3.000
 6BG  H3   C5  C4   107.92  3.000
 6BG  H3   C5  O5   110.67  3.000
 6BG  C4   C5  O5   110.07  3.000
 6BG  H3   C5  C6   109.18  3.000
 6BG  O5   C5  C6   108.52  3.000
 6BG  C4   C5  C6   110.48  3.000
 6BG  C1   O5  C5   112.77  3.000
 6BG  H4   C1  C2   109.61  3.000
 6BG  H4   C1  O1   111.66  3.000
 6BG  C2   C1  O1   108.69  3.000
 6BG  H4   C1  O5   109.21  3.000
 6BG  O1   C1  O5   108.46  3.000
 6BG  C2   C1  O5   109.17  3.000
 6BG  H5   O1  C1   109.59  3.000
 6BG  H6   C4  C3   108.55  3.000
 6BG  H6   C4  O4   111.40  3.000
 6BG  C3   C4  O4   108.68  3.000
 6BG  H6   C4  C5   108.55  3.000
 6BG  O4   C4  C5   110.71  3.000
 6BG  C3   C4  C5   108.89  3.000
 6BG  H7   O4  C4   109.10  3.000
 6BG  H8   C3  C2   107.98  3.000
 6BG  H8   C3  O3   110.83  3.000
 6BG  C2   C3  O3   111.55  3.000
 6BG  H8   C3  C4   107.62  3.000
 6BG  C2   C3  C4   110.64  3.000
 6BG  O3   C3  C4   108.16  3.000
 6BG  H9   O3  C3   108.07  3.000
 6BG  H10  C2  O2   111.29  3.000
 6BG  H10  C2  C3   108.56  3.000
 6BG  O2   C2  C3   107.31  3.000
 6BG  H10  C2  C1   107.85  3.000
 6BG  C3   C2  C1   110.10  3.000
 6BG  O2   C2  C1   111.69  3.000
 6BG  H11  O2  C2   108.63  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
 6BG  chir_01  C5  C4  O5  C6  positiv
 6BG  chir_02  C1  O1  O5  C2  positiv
 6BG  chir_03  C4  O4  C3  C5  negativ
 6BG  chir_04  C3  O3  C2  C4  positiv
 6BG  chir_05  C2  O2  C1  C3  negativ

