# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:55:56 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-sorbofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@](O)(CO)[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
 UEA  UEA  'beta-D-sorbofuranose     '  D-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_UEA
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
 UEA  O2   O  OH1   0  -0.658  166.5040  -61.6576  164.6060
 UEA  C2   C  CT    0   0.474  165.5737  -62.6317  164.2865
 UEA  C3   C  CH1   0  -0.049  164.4477  -62.5925  165.3248
 UEA  C4   C  CH1   0  -0.014  163.2160  -62.9496  164.5100
 UEA  C5   C  CH1   0  -0.030  163.5177  -62.2648  163.1702
 UEA  O5   O  O2    0  -0.520  164.9325  -62.3208  163.0573
 UEA  C6   C  CH2   0  -0.169  163.0306  -60.8269  163.0545
 UEA  O6   O  OH1   0  -0.673  161.6508  -60.8668  162.7655
 UEA  O4   O  OH1   0  -0.662  162.0639  -62.5227  165.1811
 UEA  O3   O  OH1   0  -0.657  164.7093  -63.4396  166.4054
 UEA  C1   C  CH2   0  -0.210  166.2322  -63.9983  164.0775
 UEA  O1   O  OH1   0  -0.662  167.1393  -64.2785  165.1118
 UEA  H3   H  HCH1  0   0.235  164.3440  -61.5487  165.6609
 UEA  H11  H  HCH2  0   0.206  165.4511  -64.7650  163.9889
 UEA  H12  H  HCH2  0   0.222  166.7403  -63.9599  163.1033
 UEA  H4   H  HCH1  0   0.228  163.1977  -64.0384  164.3518
 UEA  HO3  H  HOH1  0   0.456  164.0273  -63.2928  167.0684
 UEA  H5   H  HCH1  0   0.242  163.0896  -62.8264  162.3324
 UEA  HO4  H  HOH1  0   0.455  161.3007  -62.6668  164.6130
 UEA  H61  H  HCH2  0   0.202  163.2408  -60.2641  163.9726
 UEA  H62  H  HCH2  0   0.210  163.5960  -60.3432  162.2474
 UEA  HO6  H  HOH1  0   0.459  161.3127  -59.9674  162.7861
 UEA  HO2  H  HOH1  0   0.457  167.3281  -61.8199  164.1324
 UEA  HO1  H  HOH1  0   0.457  167.6963  -65.0050  164.8199

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
 UEA  O2  C2   single  1.384  0.020  1.384
 UEA  C2  C3   single  1.532  0.020  1.532
 UEA  C2  O5   single  1.421  0.020  1.421
 UEA  C2  C1   single  1.531  0.020  1.531
 UEA  C3  C4   single  1.519  0.020  1.519
 UEA  C3  O3   single  1.398  0.020  1.398
 UEA  C4  C5   single  1.535  0.020  1.535
 UEA  C4  O4   single  1.400  0.020  1.400
 UEA  C5  O5   single  1.420  0.020  1.420
 UEA  C5  C6   single  1.523  0.020  1.523
 UEA  C6  O6   single  1.410  0.020  1.410
 UEA  C1  O1   single  1.404  0.020  1.404
 UEA  C3  H3   single  0.970  0.020  1.090
 UEA  C1  H11  single  0.970  0.020  1.090
 UEA  C1  H12  single  0.970  0.020  1.090
 UEA  C4  H4   single  0.970  0.020  1.090
 UEA  O3  HO3  single  0.850  0.020  0.980
 UEA  C5  H5   single  0.970  0.020  1.090
 UEA  O4  HO4  single  0.850  0.020  0.980
 UEA  C6  H61  single  0.970  0.020  1.090
 UEA  C6  H62  single  0.970  0.020  1.090
 UEA  O6  HO6  single  0.850  0.020  0.980
 UEA  O2  HO2  single  0.850  0.020  0.980
 UEA  O1  HO1  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
 UEA  HO2  O2  C2   110.03  3.000
 UEA  C1   C2  O5   105.74  3.000
 UEA  C1   C2  C3   115.55  3.000
 UEA  O5   C2  C3   104.42  3.000
 UEA  C1   C2  O2   111.75  3.000
 UEA  O5   C2  O2   110.43  3.000
 UEA  C3   C2  O2   108.63  3.000
 UEA  H3   C3  O3   110.86  3.000
 UEA  H3   C3  C4   108.06  3.000
 UEA  O3   C3  C4   115.08  3.000
 UEA  H3   C3  C2   107.47  3.000
 UEA  O3   C3  C2   111.77  3.000
 UEA  C4   C3  C2   103.08  3.000
 UEA  H4   C4  O4   110.91  3.000
 UEA  H4   C4  C5   108.62  3.000
 UEA  O4   C4  C5   116.37  3.000
 UEA  H4   C4  C3   108.85  3.000
 UEA  O4   C4  C3   109.78  3.000
 UEA  C5   C4  C3   101.77  3.000
 UEA  H5   C5  C6   107.51  3.000
 UEA  H5   C5  O5   107.95  3.000
 UEA  C6   C5  O5   110.47  3.000
 UEA  H5   C5  C4   111.23  3.000
 UEA  C6   C5  C4   115.14  3.000
 UEA  O5   C5  C4   104.34  3.000
 UEA  C5   O5  C2   112.91  3.000
 UEA  H62  C6  H61  106.89  3.000
 UEA  H62  C6  O6   111.45  3.000
 UEA  H61  C6  O6   111.93  3.000
 UEA  H62  C6  C5   107.89  3.000
 UEA  H61  C6  C5   111.07  3.000
 UEA  O6   C6  C5   107.57  3.000
 UEA  HO6  O6  C6   108.26  3.000
 UEA  HO4  O4  C4   108.91  3.000
 UEA  HO3  O3  C3   107.91  3.000
 UEA  H12  C1  H11  106.36  3.000
 UEA  H12  C1  O1   111.17  3.000
 UEA  H11  C1  O1   112.32  3.000
 UEA  H12  C1  C2   106.76  3.000
 UEA  H11  C1  C2   109.17  3.000
 UEA  O1   C1  C2   110.82  3.000
 UEA  HO1  O1  C1   107.56  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
 UEA  chir_01  C2  C3  O5  C1  positiv
 UEA  chir_02  C3  O3  C4  C2  positiv
 UEA  chir_03  C4  O4  C3  C5  positiv
 UEA  chir_04  C5  O5  C4  C6  negativ

