# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 19:07:29 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: alpha-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
 Z6J  Z6J  'alpha-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 OK
;

data_comp_Z6J
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
 Z6J  O5   O  OH1   0  -0.664  -3.2849  -28.4080   0.5628
 Z6J  C5   C  CH2   0  -0.180  -2.2986  -28.8687   1.4532
 Z6J  C4   C  CR15  0   0.013  -1.3083  -29.7480   0.7220
 Z6J  O4   O  O     0  -0.505  -0.5958  -28.9810  -0.2498
 Z6J  C3   C  CR15  0  -0.068  -1.9347  -30.9221  -0.0323
 Z6J  O3   O  OH1   0  -0.665  -1.0728  -32.0358   0.0945
 Z6J  C2   C  CR15  0  -0.032  -1.9620  -30.3999  -1.4665
 Z6J  O2   O  OH1   0  -0.660  -2.0409  -31.4599  -2.3735
 Z6J  C1   C  CR15  0   0.231  -0.6653  -29.5724  -1.5207
 Z6J  O1   O  OH1   0  -0.657   0.4655  -30.3148  -1.8357
 Z6J  H51  H  HCH2  0   0.214  -1.7512  -28.0380   1.9182
 Z6J  H52  H  HCH2  0   0.204  -2.7246  -29.4638   2.2711
 Z6J  H4   H  HCR5  0   0.247  -0.6085  -30.1308   1.4747
 Z6J  H3   H  HCR5  0   0.248  -2.9366  -31.1602   0.3421
 Z6J  HO3  H  HOH1  0   0.455  -1.4091  -32.7438  -0.4662
 Z6J  H2   H  HCR5  0   0.235  -2.8068  -29.7095  -1.5669
 Z6J  HO2  H  HOH1  0   0.459  -2.0972  -31.1066  -3.2667
 Z6J  H1   H  HCR5  0   0.231  -0.7083  -28.7660  -2.2577
 Z6J  HO1  H  HOH1  0   0.437   0.4497  -31.1411  -1.3358
 Z6J  HO5  H  HOH1  0   0.458  -3.9360  -27.9065   1.0616

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
 Z6J  O5  C5   single  1.406  0.020  1.406
 Z6J  C5  C4   single  1.513  0.020  1.513
 Z6J  C4  O4   single  1.428  0.020  1.428
 Z6J  C4  C3   single  1.530  0.020  1.530
 Z6J  O4  C1   single  1.403  0.020  1.403
 Z6J  C3  O3   single  1.414  0.020  1.414
 Z6J  C3  C2   single  1.527  0.020  1.527
 Z6J  C2  O2   single  1.397  0.020  1.397
 Z6J  C2  C1   single  1.539  0.020  1.539
 Z6J  C1  O1   single  1.389  0.020  1.389
 Z6J  C5  H51  single  0.970  0.020  1.090
 Z6J  C5  H52  single  0.970  0.020  1.090
 Z6J  C4  H4   single  0.970  0.020  1.090
 Z6J  C3  H3   single  0.970  0.020  1.090
 Z6J  C1  H1   single  0.970  0.020  1.090
 Z6J  O3  HO3  single  0.850  0.020  0.980
 Z6J  C2  H2   single  0.970  0.020  1.090
 Z6J  O2  HO2  single  0.850  0.020  0.980
 Z6J  O1  HO1  single  0.850  0.020  0.980
 Z6J  O5  HO5  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
 Z6J  HO5  O5  C5   108.51  3.000
 Z6J  H52  C5  H51  106.75  3.000
 Z6J  H52  C5  C4   107.41  3.000
 Z6J  H51  C5  C4   108.55  3.000
 Z6J  H52  C5  O5   112.16  3.000
 Z6J  H51  C5  O5   111.70  3.000
 Z6J  C4   C5  O5   110.09  3.000
 Z6J  H4   C4  C3   109.38  3.000
 Z6J  H4   C4  O4   109.64  3.000
 Z6J  C3   C4  O4   106.31  3.000
 Z6J  H4   C4  C5   106.79  3.000
 Z6J  C3   C4  C5   114.61  3.000
 Z6J  O4   C4  C5   110.08  3.000
 Z6J  C1   O4  C4   111.42  3.000
 Z6J  H3   C3  C2   112.27  3.000
 Z6J  H3   C3  O3   110.83  3.000
 Z6J  C2   C3  O3   111.38  3.000
 Z6J  H3   C3  C4   111.88  3.000
 Z6J  C2   C3  C4   102.01  3.000
 Z6J  O3   C3  C4   108.10  3.000
 Z6J  HO3  O3  C3   108.28  3.000
 Z6J  H2   C2  C1   107.92  3.000
 Z6J  H2   C2  O2   112.03  3.000
 Z6J  C1   C2  O2   115.63  3.000
 Z6J  H2   C2  C3   108.39  3.000
 Z6J  C1   C2  C3   101.65  3.000
 Z6J  O2   C2  C3   110.57  3.000
 Z6J  HO2  O2  C2   109.11  3.000
 Z6J  H1   C1  O1   105.87  3.000
 Z6J  H1   C1  C2   112.77  3.000
 Z6J  O1   C1  C2   113.98  3.000
 Z6J  H1   C1  O4   107.55  3.000
 Z6J  O1   C1  O4   112.97  3.000
 Z6J  C2   C1  O4   103.67  3.000
 Z6J  HO1  O1  C1   109.06  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
 Z6J  chir_01  C4  C5  O4  C3  positiv
 Z6J  chir_02  C3  O3  C4  C2  negativ
 Z6J  chir_03  C2  O2  C3  C1  negativ
 Z6J  chir_04  C1  O4  O1  C2  negativ

