# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:01:41 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H]1OC(=O)C(=C1O)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
 ASC  ASC  '(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)'  L-saccharide  20  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_ASC
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
 ASC  C1   C  CR5   0   0.482   1.2067   0.1205  -1.4104
 ASC  C2   C  CR5   0   0.055  -0.1500  -0.0840  -1.8873
 ASC  C3   C  CR5   0   0.318  -0.9853   0.3164  -0.9220
 ASC  C4   C  CR15  0  -0.084  -0.1913   0.7846   0.2527
 ASC  C5   C  CH1   0  -0.012  -0.4313  -0.0441   1.5182
 ASC  C6   C  CH2   0  -0.171   0.3695   0.5098   2.6865
 ASC  O1   O  O     0  -0.448   2.2437  -0.1097  -1.9790
 ASC  O2   O  OH1   0  -0.624  -0.4610  -0.5991  -3.0899
 ASC  O3   O  OH1   0  -0.591  -2.3076   0.3359  -0.8410
 ASC  O4   O  O     0  -0.459   1.1636   0.6494  -0.1738
 ASC  O5   O  OH1   0  -0.654  -0.2084  -1.4073   1.2882
 ASC  O6   O  OH1   0  -0.666  -0.0113  -0.1813   3.8492
 ASC  H4   H  HCR5  0   0.297  -0.3871   1.8422   0.4597
 ASC  H5   H  HCH1  0   0.260  -1.4945   0.0629   1.7595
 ASC  H61  H  HCH2  0   0.208   0.1663   1.5864   2.7648
 ASC  H62  H  HCH2  0   0.210   1.4444   0.4029   2.4875
 ASC  HO2  H  HOH1  0   0.477   0.3376  -0.6901  -3.6237
 ASC  HO3  H  HOH1  0   0.491  -2.7144  -0.0156  -1.6432
 ASC  HO5  H  HOH1  0   0.452   0.7389  -1.5814   1.2893
 ASC  HO6  H  HOH1  0   0.459   0.5669   0.0971   4.5649

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
 ASC  C1  C2   single  1.453  0.020  1.453
 ASC  C1  O1   double  1.205  0.020  1.205
 ASC  C1  O4   single  1.346  0.020  1.346
 ASC  C2  C3   double  1.338  0.020  1.338
 ASC  C2  O2   single  1.345  0.020  1.345
 ASC  C3  C4   single  1.493  0.020  1.493
 ASC  C3  O3   single  1.325  0.020  1.325
 ASC  C4  C5   single  1.532  0.020  1.532
 ASC  C4  O4   single  1.427  0.020  1.427
 ASC  C4  H4   single  0.970  0.020  1.090
 ASC  C5  C6   single  1.521  0.020  1.521
 ASC  C5  O5   single  1.400  0.020  1.400
 ASC  C5  H5   single  0.970  0.020  1.090
 ASC  C6  O6   single  1.405  0.020  1.405
 ASC  C6  H61  single  0.970  0.020  1.090
 ASC  C6  H62  single  0.970  0.020  1.090
 ASC  O2  HO2  single  0.850  0.020  0.980
 ASC  O3  HO3  single  0.850  0.020  0.980
 ASC  O5  HO5  single  0.850  0.020  0.980
 ASC  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
 ASC  O4   C1  O1   122.44  3.000
 ASC  O4   C1  C2   109.09  3.000
 ASC  O1   C1  C2   128.47  3.000
 ASC  O2   C2  C3   127.98  3.000
 ASC  O2   C2  C1   124.30  3.000
 ASC  C3   C2  C1   107.71  3.000
 ASC  O3   C3  C4   118.55  3.000
 ASC  O3   C3  C2   132.20  3.000
 ASC  C4   C3  C2   109.24  3.000
 ASC  H4   C4  O4   108.53  3.000
 ASC  H4   C4  C5   109.77  3.000
 ASC  O4   C4  C5   110.15  3.000
 ASC  H4   C4  C3   110.88  3.000
 ASC  O4   C4  C3   103.89  3.000
 ASC  C5   C4  C3   113.39  3.000
 ASC  H5   C5  O5   106.60  3.000
 ASC  H5   C5  C6   107.83  3.000
 ASC  O5   C5  C6   113.39  3.000
 ASC  H5   C5  C4   106.34  3.000
 ASC  O5   C5  C4   111.47  3.000
 ASC  C6   C5  C4   110.80  3.000
 ASC  H62  C6  H61  106.82  3.000
 ASC  H62  C6  O6   111.55  3.000
 ASC  H61  C6  O6   111.90  3.000
 ASC  H62  C6  C5   109.91  3.000
 ASC  H61  C6  C5   108.32  3.000
 ASC  O6   C6  C5   108.29  3.000
 ASC  HO2  O2  C2   109.84  3.000
 ASC  HO3  O3  C3   111.36  3.000
 ASC  C4   O4  C1   110.02  3.000
 ASC  HO5  O5  C5   109.41  3.000
 ASC  HO6  O6  C6   108.09  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
 ASC  Var_01  C4  C3  C2  C1  -0.97  30.0  1
 ASC  Var_02  O4  C1  C2  C3  -0.50  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
 ASC  chir_01  C4  C3  C5  O4  negativ
 ASC  chir_02  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
 ASC  plan-1  C1  0.020
 ASC  plan-1  C2  0.020
 ASC  plan-1  O1  0.020
 ASC  plan-1  O4  0.020

