# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 00:06:47 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: beta-L-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
 FUB  FUB  'beta-L-arabinofuranose   '  L-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_FUB
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
 FUB  O5   O  OH1   0  -0.658  -17.1072   3.7130   3.6514
 FUB  C5   C  CH2   0  -0.202  -17.7867   3.7544   2.4220
 FUB  C4   C  CH1   0   0.018  -17.1567   2.9229   1.3195
 FUB  O4   O  O2    0  -0.496  -17.1149   1.5457   1.6859
 FUB  C3   C  CH1   0  -0.018  -15.7236   3.2913   0.9229
 FUB  O3   O  OH1   0  -0.658  -15.6398   4.2853  -0.0598
 FUB  C2   C  CH1   0  -0.077  -15.2114   1.9597   0.4082
 FUB  O2   O  OH1   0  -0.655  -13.8106   1.9109   0.4177
 FUB  C1   C  CH1   0   0.262  -15.8716   0.9831   1.3935
 FUB  O1   O  OH1   0  -0.664  -15.1238   0.8611   2.5659
 FUB  HO5  H  HOH1  0   0.451  -16.3298   4.2760   3.6019
 FUB  H51  H  HCH2  0   0.234  -18.7967   3.3793   2.6060
 FUB  H52  H  HCH2  0   0.208  -17.9020   4.7783   2.0434
 FUB  H4   H  HCH1  0   0.220  -17.7924   3.0389   0.4303
 FUB  H3   H  HCH1  0   0.218  -15.1366   3.5653   1.8117
 FUB  HO3  H  HOH1  0   0.456  -15.7922   5.1409   0.3529
 FUB  H2   H  HCH1  0   0.246  -15.6189   1.7845  -0.5963
 FUB  HO2  H  HOH1  0   0.464  -13.5169   1.1999  -0.1616
 FUB  H1   H  HCH1  0   0.207  -16.0469  -0.0076   0.9550
 FUB  HO1  H  HOH1  0   0.445  -14.2017   1.0543   2.3503

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
 FUB  C5  O5   single  1.405  0.020  1.405
 FUB  O5  HO5  single  0.850  0.020  0.980
 FUB  C4  C5   single  1.518  0.020  1.518
 FUB  C5  H51  single  0.970  0.020  1.090
 FUB  C5  H52  single  0.970  0.020  1.090
 FUB  C3  C4   single  1.532  0.020  1.532
 FUB  C4  O4   single  1.426  0.020  1.426
 FUB  C4  H4   single  0.970  0.020  1.090
 FUB  C1  O4   single  1.396  0.020  1.396
 FUB  O3  C3   single  1.400  0.020  1.400
 FUB  C2  C3   single  1.517  0.020  1.517
 FUB  C3  H3   single  0.970  0.020  1.090
 FUB  O3  HO3  single  0.850  0.020  0.980
 FUB  C2  O2   single  1.402  0.020  1.402
 FUB  C2  C1   single  1.536  0.020  1.536
 FUB  C2  H2   single  0.970  0.020  1.090
 FUB  O2  HO2  single  0.850  0.020  0.980
 FUB  C1  O1   single  1.396  0.020  1.396
 FUB  C1  H1   single  0.970  0.020  1.090
 FUB  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
 FUB  HO5  O5  C5   109.20  3.000
 FUB  H52  C5  H51  106.32  3.000
 FUB  H52  C5  C4   107.70  3.000
 FUB  H51  C5  C4   108.53  3.000
 FUB  H52  C5  O5   112.33  3.000
 FUB  H51  C5  O5   106.83  3.000
 FUB  C4   C5  O5   114.75  3.000
 FUB  H4   C4  C3   107.83  3.000
 FUB  H4   C4  O4   109.08  3.000
 FUB  C3   C4  O4   105.75  3.000
 FUB  H4   C4  C5   106.84  3.000
 FUB  O4   C4  C5   110.77  3.000
 FUB  C3   C4  C5   116.40  3.000
 FUB  C1   O4  C4   111.20  3.000
 FUB  H3   C3  C2   108.23  3.000
 FUB  H3   C3  O3   111.01  3.000
 FUB  C2   C3  O3   111.40  3.000
 FUB  H3   C3  C4   110.48  3.000
 FUB  C2   C3  C4   101.10  3.000
 FUB  O3   C3  C4   114.10  3.000
 FUB  HO3  O3  C3   108.71  3.000
 FUB  H2   C2  C1   109.01  3.000
 FUB  H2   C2  O2   111.81  3.000
 FUB  C1   C2  O2   113.76  3.000
 FUB  H2   C2  C3   108.98  3.000
 FUB  C1   C2  C3   101.26  3.000
 FUB  O2   C2  C3   111.45  3.000
 FUB  HO2  O2  C2   109.05  3.000
 FUB  H1   C1  O1   110.01  3.000
 FUB  H1   C1  C2   112.72  3.000
 FUB  O1   C1  C2   111.34  3.000
 FUB  H1   C1  O4   107.78  3.000
 FUB  O1   C1  O4   109.66  3.000
 FUB  C2   C1  O4   105.12  3.000
 FUB  HO1  O1  C1   107.84  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
 FUB  chir_01  C4  C5  C3  O4  negativ
 FUB  chir_02  C3  O3  C2  C4  positiv
 FUB  chir_03  C2  O2  C1  C3  negativ
 FUB  chir_04  C1  O1  O4  C2  negativ

