# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:57:30 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: L-sorbose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@@H](O)[C@H](O)C(=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
 SOL  SOL  'L-sorbose                '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SOL
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
 SOL  C1   C  CH2   0  -0.258  -2.4481  -1.0847  -0.5041
 SOL  O1   O  OH1   0  -0.657  -3.8390  -1.1748  -0.4628
 SOL  C2   C  C     0   0.352  -2.0270   0.3078  -0.1221
 SOL  O2   O  O     0  -0.389  -2.7842   1.0952   0.3927
 SOL  C3   C  CH1   0  -0.090  -0.6011   0.7312  -0.4494
 SOL  O3   O  OH1   0  -0.661  -0.3686   2.0182   0.0409
 SOL  C4   C  CH1   0  -0.032   0.4139  -0.2580   0.1398
 SOL  O4   O  OH1   0  -0.664   0.3617  -0.2139   1.5451
 SOL  C5   C  CH1   0  -0.009   1.8296  -0.0818  -0.4226
 SOL  O5   O  OH1   0  -0.657   2.3807   1.1916  -0.1970
 SOL  C6   C  CH2   0  -0.164   2.7391  -1.1920   0.0852
 SOL  O6   O  OH1   0  -0.670   3.9766  -1.0978  -0.5794
 SOL  H1   H  HCH2  0   0.250  -1.9620  -1.7766   0.2004
 SOL  H1A  H  HCH2  0   0.245  -2.0278  -1.3153  -1.4928
 SOL  HO1  H  HOH1  0   0.465  -4.0805  -2.0858  -0.6543
 SOL  H3   H  HCH1  0   0.260  -0.5203   0.6974  -1.5480
 SOL  HO3  H  HOH1  0   0.451  -1.2224   2.3720   0.3305
 SOL  H4   H  HCH1  0   0.252   0.1073  -1.2668  -0.1549
 SOL  HO4  H  HOH1  0   0.445   0.3587   0.7125   1.8155
 SOL  H5   H  HCH1  0   0.235   1.7469  -0.1849  -1.5108
 SOL  HO5  H  HOH1  0   0.442   2.5600   1.2936   0.7436
 SOL  H6   H  HCH2  0   0.200   2.8566  -1.0991   1.1734
 SOL  H6A  H  HCH2  0   0.198   2.2545  -2.1595  -0.1014
 SOL  HO6  H  HOH1  0   0.455   4.5736  -1.7413  -0.1884

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
 SOL  C1  O1   single  1.395  0.020  1.395
 SOL  C1  C2   single  1.504  0.020  1.504
 SOL  C2  O2   double  1.208  0.020  1.208
 SOL  C2  C3   single  1.523  0.020  1.523
 SOL  C3  O3   single  1.397  0.020  1.397
 SOL  C3  C4   single  1.535  0.020  1.535
 SOL  C4  O4   single  1.407  0.020  1.407
 SOL  C4  C5   single  1.534  0.020  1.534
 SOL  C5  O5   single  1.406  0.020  1.406
 SOL  C5  C6   single  1.522  0.020  1.522
 SOL  C6  O6   single  1.408  0.020  1.408
 SOL  C1  H1   single  0.970  0.020  1.090
 SOL  C1  H1A  single  0.970  0.020  1.090
 SOL  O1  HO1  single  0.850  0.020  0.980
 SOL  C3  H3   single  0.970  0.020  1.090
 SOL  O3  HO3  single  0.850  0.020  0.980
 SOL  C4  H4   single  0.970  0.020  1.090
 SOL  O4  HO4  single  0.850  0.020  0.980
 SOL  C5  H5   single  0.970  0.020  1.090
 SOL  O5  HO5  single  0.850  0.020  0.980
 SOL  C6  H6   single  0.970  0.020  1.090
 SOL  C6  H6A  single  0.970  0.020  1.090
 SOL  O6  HO6  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
 SOL  H1A  C1  H1  105.97  3.000
 SOL  H1A  C1  C2  108.41  3.000
 SOL  H1   C1  C2  107.20  3.000
 SOL  H1A  C1  O1  113.24  3.000
 SOL  H1   C1  O1  112.39  3.000
 SOL  C2   C1  O1  109.36  3.000
 SOL  HO1  O1  C1  107.80  3.000
 SOL  C3   C2  O2  119.82  3.000
 SOL  C3   C2  C1  117.70  3.000
 SOL  O2   C2  C1  122.44  3.000
 SOL  H3   C3  C4  108.32  3.000
 SOL  H3   C3  O3  111.47  3.000
 SOL  C4   C3  O3  110.43  3.000
 SOL  H3   C3  C2  105.92  3.000
 SOL  C4   C3  C2  110.94  3.000
 SOL  O3   C3  C2  109.67  3.000
 SOL  HO3  O3  C3  107.14  3.000
 SOL  H4   C4  C5  105.41  3.000
 SOL  H4   C4  O4  106.70  3.000
 SOL  C5   C4  O4  113.39  3.000
 SOL  H4   C4  C3  107.78  3.000
 SOL  C5   C4  C3  113.31  3.000
 SOL  O4   C4  C3  109.80  3.000
 SOL  HO4  O4  C4  108.06  3.000
 SOL  H5   C5  C6  107.92  3.000
 SOL  H5   C5  O5  105.91  3.000
 SOL  C6   C5  O5  111.89  3.000
 SOL  H5   C5  C4  106.47  3.000
 SOL  C6   C5  C4  110.21  3.000
 SOL  O5   C5  C4  114.02  3.000
 SOL  HO5  O5  C5  109.01  3.000
 SOL  H6A  C6  H6  106.86  3.000
 SOL  H6A  C6  O6  111.51  3.000
 SOL  H6   C6  O6  111.59  3.000
 SOL  H6A  C6  C5  108.79  3.000
 SOL  H6   C6  C5  109.43  3.000
 SOL  O6   C6  C5  108.59  3.000
 SOL  HO6  O6  C6  108.01  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
 SOL  Var_01  O2  C2  C1  O1  13.65  30.0  3

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
 SOL  chir_01  C3  C2  O3  C4  negativ
 SOL  chir_02  C4  O4  C3  C5  negativ
 SOL  chir_03  C5  O5  C4  C6  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SOL  plan-1  C1  0.020
 SOL  plan-1  C2  0.020
 SOL  plan-1  O2  0.020
 SOL  plan-1  C3  0.020

