# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:27:53 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1,5-anhydro-D-glucitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1OC[C@H](O)[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
 ASO  ASO  '1,5-anhydro-D-glucitol   '  D-saccharide  23  11  .  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_ASO
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
 ASO  C1   C  CH2   0  -0.218   1.7646   0.2080  -0.4741
 ASO  C2   C  CH1   0  -0.000   0.8419  -0.2518  -1.5984
 ASO  C3   C  CH1   0  -0.001  -0.5703   0.2277  -1.3023
 ASO  C4   C  CH1   0   0.029  -1.0005  -0.2158   0.0913
 ASO  C5   C  CH1   0  -0.002   0.0415   0.2231   1.1235
 ASO  C6   C  CH2   0  -0.158  -0.2925  -0.2904   2.5085
 ASO  O2   O  OH1   0  -0.672   1.2317   0.2896  -2.8401
 ASO  O3   O  OH1   0  -0.675  -1.5155  -0.2768  -2.2167
 ASO  O4   O  OH1   0  -0.673  -2.2365   0.3538   0.4494
 ASO  O5   O  O2    0  -0.487   1.3131  -0.2738   0.7689
 ASO  O6   O  OH1   0  -0.671   0.6503   0.2194   3.4220
 ASO  H11  H  HCH2  0   0.206   1.8248   1.3066  -0.4758
 ASO  H12  H  HCH2  0   0.245   2.7748  -0.1796  -0.6231
 ASO  H2   H  HCH1  0   0.217   0.8432  -1.3506  -1.6297
 ASO  H3   H  HCH1  0   0.208  -0.5637   1.3308  -1.3155
 ASO  H4   H  HCH1  0   0.208  -1.0562  -1.3166   0.1046
 ASO  H5   H  HCH1  0   0.214   0.0607   1.3259   1.1463
 ASO  H61  H  HCH2  0   0.194  -0.2903  -1.3895   2.4918
 ASO  H62  H  HCH2  0   0.212  -1.3100   0.0258   2.7593
 ASO  HO2  H  HOH1  0   0.459   1.9918  -0.2027  -3.1646
 ASO  HO3  H  HOH1  0   0.455  -1.3130   0.0763  -3.0889
 ASO  HO4  H  HOH1  0   0.454  -2.8900   0.0913  -0.2073
 ASO  HO6  H  HOH1  0   0.456   0.3889  -0.0598   4.3038

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
 ASO  C1  C2   single  1.525  0.020  1.525
 ASO  C1  O5   single  1.407  0.020  1.407
 ASO  C1  H11  single  0.970  0.020  1.090
 ASO  C1  H12  single  0.970  0.020  1.090
 ASO  C2  C3   single  1.520  0.020  1.520
 ASO  C2  O2   single  1.410  0.020  1.410
 ASO  C2  H2   single  0.970  0.020  1.090
 ASO  C3  C4   single  1.524  0.020  1.524
 ASO  C3  O3   single  1.409  0.020  1.409
 ASO  C3  H3   single  0.970  0.020  1.090
 ASO  C4  C5   single  1.531  0.020  1.531
 ASO  C4  O4   single  1.407  0.020  1.407
 ASO  C4  H4   single  0.970  0.020  1.090
 ASO  C5  C6   single  1.514  0.020  1.514
 ASO  C5  O5   single  1.411  0.020  1.411
 ASO  C5  H5   single  0.970  0.020  1.090
 ASO  C6  O6   single  1.408  0.020  1.408
 ASO  C6  H61  single  0.970  0.020  1.090
 ASO  C6  H62  single  0.970  0.020  1.090
 ASO  O2  HO2  single  0.850  0.020  0.980
 ASO  O3  HO3  single  0.850  0.020  0.980
 ASO  O4  HO4  single  0.850  0.020  0.980
 ASO  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
 ASO  H12  C1  H11  107.67  3.000
 ASO  H12  C1  O5   107.19  3.000
 ASO  H11  C1  O5   111.15  3.000
 ASO  H12  C1  C2   110.61  3.000
 ASO  H11  C1  C2   109.45  3.000
 ASO  O5   C1  C2   110.71  3.000
 ASO  H2   C2  O2   111.01  3.000
 ASO  H2   C2  C3   108.78  3.000
 ASO  O2   C2  C3   107.90  3.000
 ASO  H2   C2  C1   108.75  3.000
 ASO  O2   C2  C1   111.48  3.000
 ASO  C3   C2  C1   108.85  3.000
 ASO  H3   C3  O3   110.75  3.000
 ASO  H3   C3  C4   107.67  3.000
 ASO  O3   C3  C4   107.45  3.000
 ASO  H3   C3  C2   107.91  3.000
 ASO  O3   C3  C2   112.57  3.000
 ASO  C4   C3  C2   110.39  3.000
 ASO  H4   C4  O4   110.90  3.000
 ASO  H4   C4  C5   108.21  3.000
 ASO  O4   C4  C5   108.07  3.000
 ASO  H4   C4  C3   108.42  3.000
 ASO  O4   C4  C3   111.27  3.000
 ASO  C5   C4  C3   109.93  3.000
 ASO  H5   C5  O5   109.98  3.000
 ASO  H5   C5  C6   108.90  3.000
 ASO  O5   C5  C6   108.02  3.000
 ASO  H5   C5  C4   108.20  3.000
 ASO  O5   C5  C4   110.06  3.000
 ASO  C6   C5  C4   111.67  3.000
 ASO  H62  C6  H61  107.11  3.000
 ASO  H62  C6  O6   111.66  3.000
 ASO  H61  C6  O6   111.74  3.000
 ASO  H62  C6  C5   108.46  3.000
 ASO  H61  C6  C5   108.95  3.000
 ASO  O6   C6  C5   108.84  3.000
 ASO  HO2  O2  C2   108.61  3.000
 ASO  HO3  O3  C3   108.41  3.000
 ASO  HO4  O4  C4   108.19  3.000
 ASO  C5   O5  C1   112.99  3.000
 ASO  HO6  O6  C6   107.93  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
 ASO  Var_01  H11  C1  O5  C5  58.94  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
 ASO  chir_01  C2  C1  C3  O2  negativ
 ASO  chir_02  C3  O3  C2  C4  positiv
 ASO  chir_03  C4  O4  C5  C3  positiv
 ASO  chir_04  C5  O5  C4  C6  negativ

