# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:40:24 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: beta-L-ribulofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@]1(O)OC[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
 34V  34V  'beta-L-ribulofuranose    '  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_34V
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
 34V  C1   C  CH2   0  -0.173  -11.7656  -16.0425  -45.8101
 34V  O1   O  OH1   0  -0.663  -11.1789  -15.1556  -44.8930
 34V  C2   C  CT    0   0.492  -12.0165  -17.4076  -45.1691
 34V  O2   O  OH1   0  -0.663  -10.8247  -17.7837  -44.5625
 34V  C3   C  CH1   0  -0.099  -13.2378  -17.5061  -44.2178
 34V  O3   O  OH1   0  -0.649  -13.5189  -16.2928  -43.5812
 34V  C4   C  CH1   0  -0.020  -14.3660  -18.0158  -45.1161
 34V  O4   O  OH1   0  -0.661  -14.9589  -16.9823  -45.8614
 34V  C5   C  CH2   0  -0.195  -13.5797  -18.9300  -46.0274
 34V  O5   O  O2    0  -0.512  -12.3344  -18.2825  -46.2365
 34V  H11  H  HCH2  0   0.201  -12.7142  -15.6660  -46.2064
 34V  H12  H  HCH2  0   0.205  -11.1080  -16.2153  -46.6743
 34V  HO1  H  HOH1  0   0.452  -11.0818  -14.3067  -45.3330
 34V  HO2  H  HOH1  0   0.448  -10.9483  -18.6090  -44.0792
 34V  H3   H  HCH1  0   0.242  -13.0269  -18.2985  -43.4838
 34V  HO3  H  HOH1  0   0.461  -14.1120  -16.4695  -42.8435
 34V  H4   H  HCH1  0   0.231  -15.1165  -18.5724  -44.5394
 34V  HO4  H  HOH1  0   0.444  -15.0804  -16.2287  -45.2721
 34V  H51  H  HCH2  0   0.242  -14.0641  -19.0938  -46.9917
 34V  H52  H  HCH2  0   0.216  -13.4440  -19.9073  -45.5492

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
 34V  C5  O5   single  1.419  0.020  1.419
 34V  C5  C4   single  1.511  0.020  1.511
 34V  C1  O1   single  1.404  0.020  1.404
 34V  C1  C2   single  1.529  0.020  1.529
 34V  O5  C2   single  1.416  0.020  1.416
 34V  O4  C4   single  1.405  0.020  1.405
 34V  C2  C3   single  1.551  0.020  1.551
 34V  C2  O2   single  1.389  0.020  1.389
 34V  C4  C3   single  1.530  0.020  1.530
 34V  C3  O3   single  1.399  0.020  1.399
 34V  C1  H11  single  0.970  0.020  1.090
 34V  C1  H12  single  0.970  0.020  1.090
 34V  O1  HO1  single  0.850  0.020  0.980
 34V  O2  HO2  single  0.850  0.020  0.980
 34V  C3  H3   single  0.970  0.020  1.090
 34V  O3  HO3  single  0.850  0.020  0.980
 34V  C4  H4   single  0.970  0.020  1.090
 34V  O4  HO4  single  0.850  0.020  0.980
 34V  C5  H51  single  0.970  0.020  1.090
 34V  C5  H52  single  0.970  0.020  1.090

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
 34V  H12  C1  H11  106.72  3.000
 34V  H12  C1  C2   106.70  3.000
 34V  H11  C1  C2   108.46  3.000
 34V  H12  C1  O1   111.26  3.000
 34V  H11  C1  O1   112.41  3.000
 34V  C2   C1  O1   111.02  3.000
 34V  HO1  O1  C1   107.52  3.000
 34V  O5   C2  C3   104.25  3.000
 34V  C3   C2  O2   112.98  3.000
 34V  O5   C2  O2   110.76  3.000
 34V  O2   C2  C1   106.50  3.000
 34V  C3   C2  C1   116.30  3.000
 34V  O5   C2  C1   105.81  3.000
 34V  HO2  O2  C2   109.91  3.000
 34V  H3   C3  C4   107.05  3.000
 34V  H3   C3  O3   111.07  3.000
 34V  C4   C3  O3   114.09  3.000
 34V  H3   C3  C2   107.69  3.000
 34V  O3   C3  C2   112.47  3.000
 34V  C4   C3  C2   103.99  3.000
 34V  HO3  O3  C3   108.26  3.000
 34V  H4   C4  C5   111.45  3.000
 34V  H4   C4  O4   111.28  3.000
 34V  C5   C4  O4   110.15  3.000
 34V  H4   C4  C3   111.38  3.000
 34V  O4   C4  C3   112.19  3.000
 34V  C5   C4  C3    99.90  3.000
 34V  HO4  O4  C4   107.68  3.000
 34V  H52  C5  H51  107.85  3.000
 34V  H52  C5  O5   111.25  3.000
 34V  H51  C5  O5   109.13  3.000
 34V  H52  C5  C4   109.91  3.000
 34V  H51  C5  C4   113.11  3.000
 34V  O5   C5  C4   105.63  3.000
 34V  C5   O5  C2   111.58  3.000

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
 34V  Var_01  C4  C5  O5  C2  25.19  30.0  1

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
 34V  chir_01  C2  O5  C3  O2  negativ
 34V  chir_02  C3  O3  C4  C2  negativ
 34V  chir_03  C4  O4  C5  C3  negativ

