# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:03:16 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: D-ribitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H](O)[C@H](O)CO
#
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
 RB0  RB0  'D-ribitol                '  ligand  22  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RB0
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
 RB0  C1   C  CH2   0  -0.162  -2.5600  -0.7253   0.2416
 RB0  O1   O  OH1   0  -0.672  -3.6838  -0.0580   0.7673
 RB0  C2   C  CH1   0  -0.012  -1.3481   0.1892   0.3500
 RB0  O2   O  OH1   0  -0.662  -1.5288   1.3912  -0.3598
 RB0  C3   C  CH1   0  -0.015  -0.0737  -0.5646  -0.0478
 RB0  O3   O  OH1   0  -0.675  -0.1132  -0.9843  -1.3948
 RB0  C4   C  CH1   0  -0.010   1.2143   0.2156   0.2353
 RB0  O4   O  OH1   0  -0.676   1.3980   1.1595  -0.7972
 RB0  C5   C  CH2   0  -0.175   2.3976  -0.7376   0.3128
 RB0  O5   O  OH1   0  -0.677   3.5669   0.0350   0.4825
 RB0  H1   H  HCH2  0   0.194  -2.3479  -1.6518   0.7927
 RB0  H1A  H  HCH2  0   0.197  -2.7155  -1.0095  -0.8078
 RB0  HO1  H  HOH1  0   0.454  -4.4507  -0.6222   0.6365
 RB0  H2   H  HCH1  0   0.230  -1.2363   0.4750   1.4022
 RB0  HO2  H  HOH1  0   0.438  -1.6307   1.1812  -1.2944
 RB0  H3   H  HCH1  0   0.233  -0.0443  -1.4675   0.5747
 RB0  HO3  H  HOH1  0   0.444   0.2928  -0.2843  -1.9216
 RB0  H4   H  HCH1  0   0.216   1.1139   0.7159   1.2104
 RB0  HO4  H  HOH1  0   0.452   2.3339   1.3913  -0.8194
 RB0  H5   H  HCH2  0   0.206   2.2420  -1.4282   1.1506
 RB0  H5A  H  HCH2  0   0.208   2.4445  -1.3378  -0.6036
 RB0  HO5  H  HOH1  0   0.463   4.3280  -0.5053   0.2539

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
 RB0  C1  O1   single  1.409  0.020  1.409
 RB0  C1  C2   single  1.522  0.020  1.522
 RB0  C2  O2   single  1.408  0.020  1.408
 RB0  C2  C3   single  1.533  0.020  1.533
 RB0  C3  O3   single  1.411  0.020  1.411
 RB0  C3  C4   single  1.532  0.020  1.532
 RB0  C4  O4   single  1.411  0.020  1.411
 RB0  C4  C5   single  1.521  0.020  1.521
 RB0  C5  O5   single  1.412  0.020  1.412
 RB0  C1  H1   single  0.970  0.020  1.090
 RB0  C1  H1A  single  0.970  0.020  1.090
 RB0  O1  HO1  single  0.850  0.020  0.980
 RB0  C2  H2   single  0.970  0.020  1.090
 RB0  O2  HO2  single  0.850  0.020  0.980
 RB0  C3  H3   single  0.970  0.020  1.090
 RB0  O3  HO3  single  0.850  0.020  0.980
 RB0  C4  H4   single  0.970  0.020  1.090
 RB0  O4  HO4  single  0.850  0.020  0.980
 RB0  C5  H5   single  0.970  0.020  1.090
 RB0  C5  H5A  single  0.970  0.020  1.090
 RB0  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
 RB0  H1A  C1  H1  106.76  3.000
 RB0  H1A  C1  C2  109.65  3.000
 RB0  H1   C1  C2  108.49  3.000
 RB0  H1A  C1  O1  111.49  3.000
 RB0  H1   C1  O1  111.49  3.000
 RB0  C2   C1  O1  108.90  3.000
 RB0  HO1  O1  C1  107.92  3.000
 RB0  H2   C2  C3  107.01  3.000
 RB0  H2   C2  O2  105.93  3.000
 RB0  C3   C2  O2  113.31  3.000
 RB0  H2   C2  C1  107.84  3.000
 RB0  C3   C2  C1  110.36  3.000
 RB0  O2   C2  C1  112.02  3.000
 RB0  HO2  O2  C2  108.46  3.000
 RB0  H3   C3  C4  106.96  3.000
 RB0  H3   C3  O3  107.31  3.000
 RB0  C4   C3  O3  110.57  3.000
 RB0  H3   C3  C2  106.24  3.000
 RB0  C4   C3  C2  113.60  3.000
 RB0  O3   C3  C2  111.75  3.000
 RB0  HO3  O3  C3  107.06  3.000
 RB0  H4   C4  C5  108.10  3.000
 RB0  H4   C4  O4  110.86  3.000
 RB0  C5   C4  O4  110.80  3.000
 RB0  H4   C4  C3  108.58  3.000
 RB0  C5   C4  C3  110.13  3.000
 RB0  O4   C4  C3  108.36  3.000
 RB0  HO4  O4  C4  107.70  3.000
 RB0  H5A  C5  H5  107.44  3.000
 RB0  H5A  C5  O5  111.39  3.000
 RB0  H5   C5  O5  111.73  3.000
 RB0  H5A  C5  C4  109.49  3.000
 RB0  H5   C5  C4  108.84  3.000
 RB0  O5   C5  C4  107.91  3.000
 RB0  HO5  O5  C5  108.64  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
 RB0  chir_01  C2  C1  O2  C3  positiv
 RB0  chir_02  C3  O3  C2  C4  positiv
 RB0  chir_03  C4  O4  C3  C5  negativ

