# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:33:42 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: beta-D-arabinofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[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
 BXX  BXX  'beta-D-arabinofuranose   '  D-saccharide  20  10  .  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_BXX
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
 BXX  O2   O  OH1   0  -0.663  13.0611  30.7944  -3.6590
 BXX  C2   C  CH1   0  -0.034  13.3072  31.2341  -4.9635
 BXX  C1   C  CH1   0   0.253  12.6077  32.5670  -5.2178
 BXX  O4   O  O2    0  -0.500  12.5819  32.6879  -6.6022
 BXX  C3   C  CH1   0  -0.032  12.7271  30.3774  -6.0801
 BXX  O3   O  OH1   0  -0.660  13.5617  29.2846  -6.3565
 BXX  C4   C  CH1   0  -0.017  12.6096  31.3963  -7.2215
 BXX  C5   C  CH2   0  -0.162  11.3764  31.1990  -8.0798
 BXX  O5   O  OH1   0  -0.660  11.2785  32.1268  -9.1319
 BXX  HO2  H  HOH1  0   0.461  13.4647  29.9290  -3.5371
 BXX  H2   H  HCH1  0   0.227  14.3831  31.3689  -5.1512
 BXX  O1   O  OH1   0  -0.660  11.2888  32.5619  -4.7496
 BXX  H1   H  HCH1  0   0.220  13.1619  33.4225  -4.8112
 BXX  H3   H  HCH1  0   0.224  11.7256  30.0386  -5.7785
 BXX  HO3  H  HOH1  0   0.456  13.0754  28.6505  -6.8918
 BXX  H4   H  HCH1  0   0.231  13.5065  31.3423  -7.8502
 BXX  H51  H  HCH2  0   0.222  11.4280  30.2060  -8.5343
 BXX  H52  H  HCH2  0   0.199  10.4849  31.2125  -7.4382
 BXX  HO5  H  HOH1  0   0.445  11.1606  33.0014  -8.7483
 BXX  HO1  H  HOH1  0   0.450  11.2828  32.2177  -3.8485

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
 BXX  O2  C2   single  1.399  0.020  1.399
 BXX  O2  HO2  single  0.850  0.020  0.980
 BXX  C2  C1   single  1.527  0.020  1.527
 BXX  C2  C3   single  1.522  0.020  1.522
 BXX  C2  H2   single  0.970  0.020  1.090
 BXX  C1  O4   single  1.390  0.020  1.390
 BXX  C1  O1   single  1.400  0.020  1.400
 BXX  C1  H1   single  0.970  0.020  1.090
 BXX  O4  C4   single  1.433  0.020  1.433
 BXX  C3  O3   single  1.403  0.020  1.403
 BXX  C3  C4   single  1.535  0.020  1.535
 BXX  C3  H3   single  0.970  0.020  1.090
 BXX  O3  HO3  single  0.850  0.020  0.980
 BXX  C4  C5   single  1.515  0.020  1.515
 BXX  C4  H4   single  0.970  0.020  1.090
 BXX  C5  O5   single  1.406  0.020  1.406
 BXX  C5  H51  single  0.970  0.020  1.090
 BXX  C5  H52  single  0.970  0.020  1.090
 BXX  O5  HO5  single  0.850  0.020  0.980
 BXX  O1  HO1  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
 BXX  HO2  O2  C2   109.08  3.000
 BXX  H2   C2  C3   108.45  3.000
 BXX  H2   C2  C1   108.22  3.000
 BXX  C3   C2  C1   101.22  3.000
 BXX  H2   C2  O2   111.70  3.000
 BXX  C3   C2  O2   116.12  3.000
 BXX  C1   C2  O2   110.44  3.000
 BXX  H1   C1  O1   110.78  3.000
 BXX  H1   C1  O4   108.10  3.000
 BXX  O1   C1  O4   108.43  3.000
 BXX  H1   C1  C2   112.79  3.000
 BXX  O1   C1  C2   111.90  3.000
 BXX  O4   C1  C2   104.50  3.000
 BXX  C4   O4  C1   110.59  3.000
 BXX  H3   C3  C4   109.82  3.000
 BXX  H3   C3  O3   110.85  3.000
 BXX  C4   C3  O3   114.60  3.000
 BXX  H3   C3  C2   108.62  3.000
 BXX  C4   C3  C2   101.60  3.000
 BXX  O3   C3  C2   110.87  3.000
 BXX  HO3  O3  C3   108.81  3.000
 BXX  H4   C4  C5   109.54  3.000
 BXX  H4   C4  C3   109.34  3.000
 BXX  C5   C4  C3   113.40  3.000
 BXX  H4   C4  O4   107.94  3.000
 BXX  C5   C4  O4   110.27  3.000
 BXX  C3   C4  O4   106.17  3.000
 BXX  H52  C5  H51  107.00  3.000
 BXX  H52  C5  O5   111.86  3.000
 BXX  H51  C5  O5   106.95  3.000
 BXX  H52  C5  C4   109.15  3.000
 BXX  H51  C5  C4   108.38  3.000
 BXX  O5   C5  C4   113.24  3.000
 BXX  HO5  O5  C5   108.06  3.000
 BXX  HO1  O1  C1   108.64  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
 BXX  chir_01  C2  O2  C1  C3  positiv
 BXX  chir_02  C1  O1  O4  C2  positiv
 BXX  chir_03  C3  O3  C2  C4  negativ
 BXX  chir_04  C4  O4  C3  C5  negativ

