# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:57:07 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: beta-L-ribofuranose
#   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
 32O  32O  'beta-L-ribofuranose      '  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_32O
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
 32O  O5   O  OH1   0  -0.665   -9.5633  -19.3494  -45.1262
 32O  C5   C  CH2   0  -0.154  -10.2613  -18.3648  -45.8490
 32O  C4   C  CH1   0   0.004  -11.3219  -17.7547  -44.9625
 32O  O4   O  O2    0  -0.501  -12.3173  -18.7104  -44.6111
 32O  C3   C  CH1   0  -0.018  -12.0718  -16.6012  -45.6512
 32O  O3   O  OH1   0  -0.657  -11.5286  -15.3326  -45.4229
 32O  C2   C  CH1   0  -0.040  -13.4704  -16.7405  -45.0639
 32O  O2   O  OH1   0  -0.664  -13.4646  -16.1849  -43.7754
 32O  C1   C  CH1   0   0.228  -13.5874  -18.2631  -45.0122
 32O  O1   O  OH1   0  -0.663  -13.9308  -18.7117  -46.2864
 32O  HO5  H  HOH1  0   0.453   -8.9048  -19.7411  -45.7067
 32O  H51  H  HCH2  0   0.195   -9.5948  -17.5559  -46.1818
 32O  H52  H  HCH2  0   0.195  -10.7400  -18.7752  -46.7485
 32O  H4   H  HCH1  0   0.225  -10.8508  -17.3842  -44.0430
 32O  H3   H  HCH1  0   0.230  -12.1429  -16.8096  -46.7273
 32O  HO3  H  HOH1  0   0.455  -10.7542  -15.2310  -45.9843
 32O  H2   H  HCH1  0   0.240  -14.2441  -16.2950  -45.7002
 32O  HO2  H  HOH1  0   0.454  -14.3418  -16.2913  -43.3944
 32O  H1   H  HCH1  0   0.227  -14.3088  -18.6114  -44.2627
 32O  HO1  H  HOH1  0   0.457  -14.0738  -19.6638  -46.2582

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
 32O  O1  C1   single  1.394  0.020  1.394
 32O  C5  O5   single  1.407  0.020  1.407
 32O  C5  C4   single  1.511  0.020  1.511
 32O  C3  O3   single  1.399  0.020  1.399
 32O  C3  C2   single  1.523  0.020  1.523
 32O  C3  C4   single  1.539  0.020  1.539
 32O  C2  C1   single  1.528  0.020  1.528
 32O  C2  O2   single  1.403  0.020  1.403
 32O  C1  O4   single  1.405  0.020  1.405
 32O  C4  O4   single  1.424  0.020  1.424
 32O  O5  HO5  single  0.850  0.020  0.980
 32O  C5  H51  single  0.970  0.020  1.090
 32O  C5  H52  single  0.970  0.020  1.090
 32O  C4  H4   single  0.970  0.020  1.090
 32O  C3  H3   single  0.970  0.020  1.090
 32O  O3  HO3  single  0.850  0.020  0.980
 32O  C2  H2   single  0.970  0.020  1.090
 32O  O2  HO2  single  0.850  0.020  0.980
 32O  C1  H1   single  0.970  0.020  1.090
 32O  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
 32O  HO5  O5  C5   108.35  3.000
 32O  H52  C5  H51  106.93  3.000
 32O  H52  C5  C4   108.99  3.000
 32O  H51  C5  C4   107.82  3.000
 32O  H52  C5  O5   112.05  3.000
 32O  H51  C5  O5   111.69  3.000
 32O  C4   C5  O5   109.23  3.000
 32O  H4   C4  C3   109.34  3.000
 32O  H4   C4  O4   108.66  3.000
 32O  C3   C4  O4   105.84  3.000
 32O  H4   C4  C5   109.06  3.000
 32O  O4   C4  C5   111.37  3.000
 32O  C3   C4  C5   112.47  3.000
 32O  C1   O4  C4   110.35  3.000
 32O  H3   C3  C2   107.51  3.000
 32O  H3   C3  O3   110.92  3.000
 32O  C2   C3  O3   112.12  3.000
 32O  H3   C3  C4   109.14  3.000
 32O  C2   C3  C4   101.91  3.000
 32O  O3   C3  C4   114.69  3.000
 32O  HO3  O3  C3   108.25  3.000
 32O  H2   C2  C1   111.75  3.000
 32O  H2   C2  O2   112.02  3.000
 32O  C1   C2  O2   111.33  3.000
 32O  H2   C2  C3   112.77  3.000
 32O  O2   C2  C3   108.30  3.000
 32O  C1   C2  C3   100.05  3.000
 32O  HO2  O2  C2   108.42  3.000
 32O  H1   C1  O1   111.12  3.000
 32O  H1   C1  C2   112.94  3.000
 32O  O1   C1  C2   107.98  3.000
 32O  H1   C1  O4   107.36  3.000
 32O  C2   C1  O4   104.93  3.000
 32O  O1   C1  O4   112.41  3.000
 32O  HO1  O1  C1   109.14  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
 32O  chir_01  C4  C5  C3  O4  negativ
 32O  chir_02  C3  O3  C4  C2  negativ
 32O  chir_03  C2  O2  C3  C1  negativ
 32O  chir_04  C1  O4  O1  C2  positiv

