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
BXY BXY alpha-D-arabinofuranose NON-POLYMER 20 10 .

data_comp_BXY
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.x
_chem_comp_atom.y
_chem_comp_atom.z
BXY O5 O OH1 0 4.994 35.376 -0.471
BXY C5 C CH2 0 5.474 36.129 0.635
BXY C4 C CH1 0 6.098 37.434 0.195
BXY C3 C CH1 0 5.103 38.441 -0.398
BXY O3 O OH1 0 4.607 39.321 0.602
BXY C2 C CH1 0 5.959 39.165 -1.431
BXY O2 O OH1 0 5.173 39.796 -2.420
BXY C1 C CH1 0 6.857 38.040 -1.954
BXY O4 O O2 0 7.094 37.195 -0.828
BXY O1 O OH1 0 8.042 38.564 -2.428
BXY HO5 H H 0 5.651 35.147 -0.956
BXY H51 H H 0 6.142 35.599 1.120
BXY H52 H H 0 4.730 36.316 1.246
BXY H4 H H 0 6.558 37.862 1.004
BXY H3 H H 0 4.310 37.945 -0.870
BXY HO3 H H 0 4.105 39.898 0.234
BXY H2 H H 0 6.527 39.877 -0.971
BXY HO2 H H 0 5.668 40.070 -3.054
BXY H1 H H 0 6.417 37.510 -2.665
BXY HO1 H H 0 8.557 37.935 -2.674

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.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
BXY O5 C5 SINGLE n 1.421 0.0131 1.421 0.0131
BXY C5 C4 SINGLE n 1.511 0.0118 1.511 0.0118
BXY C4 C3 SINGLE n 1.535 0.0100 1.535 0.0100
BXY C3 O3 SINGLE n 1.421 0.0100 1.421 0.0100
BXY C3 C2 SINGLE n 1.527 0.0109 1.527 0.0109
BXY C2 O2 SINGLE n 1.413 0.0100 1.413 0.0100
BXY C2 C1 SINGLE n 1.533 0.0105 1.533 0.0105
BXY C1 O4 SINGLE n 1.423 0.0192 1.423 0.0192
BXY C1 O1 SINGLE n 1.380 0.0200 1.380 0.0200
BXY C4 O4 SINGLE n 1.445 0.0110 1.445 0.0110
BXY O5 HO5 SINGLE n 0.970 0.0120 0.848 0.0200
BXY C5 H51 SINGLE n 1.089 0.0100 0.981 0.0200
BXY C5 H52 SINGLE n 1.089 0.0100 0.981 0.0200
BXY C4 H4 SINGLE n 1.089 0.0100 1.024 0.0200
BXY C3 H3 SINGLE n 1.089 0.0100 1.048 0.0200
BXY O3 HO3 SINGLE n 0.970 0.0120 0.849 0.0200
BXY C2 H2 SINGLE n 1.089 0.0100 1.020 0.0200
BXY O2 HO2 SINGLE n 0.970 0.0120 0.849 0.0200
BXY C1 H1 SINGLE n 1.089 0.0100 0.990 0.0166
BXY O1 HO1 SINGLE n 0.970 0.0120 0.849 0.0200

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
BXY C5 O5 HO5 109.007 3.00
BXY O5 C5 C4 111.279 1.98
BXY O5 C5 H51 109.280 1.50
BXY O5 C5 H52 109.280 1.50
BXY C4 C5 H51 109.326 2.00
BXY C4 C5 H52 109.326 2.00
BXY H51 C5 H52 108.248 2.26
BXY C5 C4 C3 114.598 1.97
BXY C5 C4 O4 110.385 1.64
BXY C5 C4 H4 109.037 1.87
BXY C3 C4 O4 105.508 1.50
BXY C3 C4 H4 109.363 1.86
BXY O4 C4 H4 109.199 2.08
BXY C4 C3 O3 111.281 2.46
BXY C4 C3 C2 102.352 1.50
BXY C4 C3 H3 110.452 2.54
BXY O3 C3 C2 112.463 2.73
BXY O3 C3 H3 110.380 1.67
BXY C2 C3 H3 110.255 2.04
BXY C3 O3 HO3 108.744 3.00
BXY C3 C2 O2 112.463 2.73
BXY C3 C2 C1 104.443 2.26
BXY C3 C2 H2 110.255 2.04
BXY O2 C2 C1 114.767 2.06
BXY O2 C2 H2 108.546 1.50
BXY C1 C2 H2 110.947 3.00
BXY C2 O2 HO2 110.011 1.50
BXY C2 C1 O4 104.988 1.50
BXY C2 C1 O1 110.722 2.96
BXY C2 C1 H1 112.713 2.29
BXY O4 C1 O1 110.867 1.50
BXY O4 C1 H1 109.510 2.59
BXY O1 C1 H1 110.005 1.50
BXY C1 O4 C4 108.379 1.72
BXY C1 O1 HO1 109.854 2.80

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
BXY nu0 C4 O4 C1 C2 11.387 10.0 3
BXY nu1 O4 C1 C2 C3 -26.717 10.0 3
BXY nu2 C1 C2 C3 C4 29.648 10.0 3
BXY nu3 C2 C3 C4 O4 -25.052 10.0 3
BXY nu4 C3 C4 O4 C1 8.727 10.0 3
BXY sp3_sp3_31 C4 C5 O5 HO5 180.000 10.0 3
BXY sp3_sp3_32 H51 C5 O5 HO5 60.000 10.0 3
BXY sp3_sp3_33 H52 C5 O5 HO5 -60.000 10.0 3
BXY sp3_sp3_34 C3 C4 C5 O5 180.000 10.0 3
BXY sp3_sp3_35 C3 C4 C5 H51 -60.000 10.0 3
BXY sp3_sp3_36 C3 C4 C5 H52 60.000 10.0 3
BXY sp3_sp3_37 O4 C4 C5 O5 60.000 10.0 3
BXY sp3_sp3_38 O4 C4 C5 H51 180.000 10.0 3
BXY sp3_sp3_39 O4 C4 C5 H52 -60.000 10.0 3
BXY sp3_sp3_40 H4 C4 C5 O5 -60.000 10.0 3
BXY sp3_sp3_41 H4 C4 C5 H51 60.000 10.0 3
BXY sp3_sp3_42 H4 C4 C5 H52 180.000 10.0 3
BXY sp3_sp3_43 C4 C3 O3 HO3 180.000 10.0 3
BXY sp3_sp3_44 C2 C3 O3 HO3 60.000 10.0 3
BXY sp3_sp3_45 H3 C3 O3 HO3 -60.000 10.0 3
BXY sp3_sp3_46 C3 C2 O2 HO2 180.000 10.0 3
BXY sp3_sp3_47 C1 C2 O2 HO2 60.000 10.0 3
BXY sp3_sp3_48 H2 C2 O2 HO2 -60.000 10.0 3
BXY sp3_sp3_49 C2 C1 O1 HO1 180.000 10.0 3
BXY sp3_sp3_50 O4 C1 O1 HO1 60.000 10.0 3
BXY sp3_sp3_51 H1 C1 O1 HO1 -60.000 10.0 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
BXY chir_1 C4 O4 C3 C5 negative
BXY chir_2 C3 O3 C4 C2 positive
BXY chir_3 C2 O2 C1 C3 positive
BXY chir_4 C1 O4 O1 C2 positive

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
BXY SMILES ACDLabs 10.04 OC1C(OC(O)C1O)CO
BXY SMILES_CANONICAL CACTVS 3.341 OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O
BXY SMILES CACTVS 3.341 OC[CH]1O[CH](O)[CH](O)[CH]1O
BXY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O
BXY SMILES "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)O)O)O)O
BXY InChI InChI 1.03 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1
BXY InChIKey InChI 1.03 HMFHBZSHGGEWLO-MBMOQRBOSA-N

loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
BXY acedrg 243 "dictionary generator"
BXY acedrg_database 11 "data source"
BXY rdkit 2017.03.2 "Chemoinformatics tool"
BXY refmac5 5.8.0238 "optimization tool"
