# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:05:04 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: (2R)-propane-1,1,2,3-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)C(O)O
#
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
 03W  03W  (2R)-propane-1,1,2,3-tetrol  ligand  15  7  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_03W
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
 03W  C1   C  CH1   0   0.248  -1.1315  -0.1411  -0.3141
 03W  O1   O  OH1   0  -0.663  -2.0878   0.6946   0.2566
 03W  C2   C  CH1   0  -0.066   0.2375   0.2934   0.2239
 03W  O2   O  OH1   0  -0.658   0.4688   1.6606  -0.0102
 03W  C3   C  CH2   0  -0.165   1.3465  -0.5750  -0.3512
 03W  O3   O  OH1   0  -0.669   2.5723  -0.1681   0.2103
 03W  O5   O  OH1   0  -0.660  -1.3884  -1.4935  -0.0660
 03W  HO1  H  HOH1  0   0.456  -2.9207   0.5761  -0.2125
 03W  H2   H  HCH1  0   0.233   0.2278   0.1740   1.3154
 03W  HO2  H  HOH1  0   0.444   0.5667   1.8002  -0.9588
 03W  H3   H  HCH2  0   0.207   1.1368  -1.6273  -0.1364
 03W  H3A  H  HCH2  0   0.191   1.3495  -0.4703  -1.4480
 03W  HO3  H  HOH1  0   0.455   3.2527  -0.7699  -0.1033
 03W  HO5  H  HOH1  0   0.448  -1.3217  -1.6572   0.8833
 03W  H1   H  HCH1  0   0.201  -1.1351  -0.0545  -1.4096

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
 03W  C1  O1   single  1.392  0.020  1.392
 03W  C1  C2   single  1.534  0.020  1.534
 03W  C1  O5   single  1.399  0.020  1.399
 03W  O1  HO1  single  0.850  0.020  0.980
 03W  C2  C3   single  1.521  0.020  1.521
 03W  C2  O2   single  1.406  0.020  1.406
 03W  C2  H2   single  0.970  0.020  1.090
 03W  O2  HO2  single  0.850  0.020  0.980
 03W  O3  C3   single  1.408  0.020  1.408
 03W  C3  H3   single  0.970  0.020  1.090
 03W  C3  H3A  single  0.970  0.020  1.090
 03W  O3  HO3  single  0.850  0.020  0.980
 03W  O5  HO5  single  0.850  0.020  0.980
 03W  C1  H1   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
 03W  H1   C1  O5  104.62  3.000
 03W  H1   C1  C2  109.29  3.000
 03W  O5   C1  C2  112.06  3.000
 03W  H1   C1  O1  111.04  3.000
 03W  O5   C1  O1  112.42  3.000
 03W  C2   C1  O1  107.41  3.000
 03W  HO1  O1  C1  108.69  3.000
 03W  H2   C2  C3  108.67  3.000
 03W  H2   C2  O2  105.82  3.000
 03W  C3   C2  O2  111.85  3.000
 03W  H2   C2  C1  108.06  3.000
 03W  O2   C2  C1  111.34  3.000
 03W  C3   C2  C1  110.88  3.000
 03W  HO2  O2  C2  108.75  3.000
 03W  H3A  C3  H3  106.69  3.000
 03W  H3A  C3  O3  111.53  3.000
 03W  H3   C3  O3  111.50  3.000
 03W  H3A  C3  C2  108.91  3.000
 03W  H3   C3  C2  109.57  3.000
 03W  O3   C3  C2  108.59  3.000
 03W  HO3  O3  C3  107.77  3.000
 03W  HO5  O5  C1  109.00  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
 03W  chir_01  C2  C1  C3  O2  negativ

