# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:20:19 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2~{R},3~{R},4~{R},5~{S})-2-methyl-3,4,5-tris(oxidanyl)oxolane-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](O)[C@H](O)[C@]1(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
 8OQ  8OQ  '(2~{R},3~{R},4~{R},5~{S})-2-methyl-3,4,5-tris(oxidanyl)oxolane-3-carboxylic acid'  D-saccharide  22  12  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8OQ
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
 8OQ  O32  O  O     0  -0.423  -2.2024   0.0613   1.2968
 8OQ  C31  C  C     0   0.564  -1.8066   0.2703   0.1803
 8OQ  O6   O  OH1   0  -0.595  -2.4768   0.9687  -0.7233
 8OQ  C3   C  CT    0   0.052  -0.4912  -0.2404  -0.3975
 8OQ  O3   O  OH1   0  -0.662  -0.7070  -0.9256  -1.5998
 8OQ  C4   C  CH1   0   0.087   0.2730  -1.1606   0.5609
 8OQ  C5   C  CH3   0  -0.688  -0.1788  -2.6028   0.6015
 8OQ  O4   O  O2    0  -0.516   1.6145  -1.0919   0.0923
 8OQ  C1   C  CH1   0   0.287   1.8561   0.1209  -0.5821
 8OQ  O1   O  OH1   0  -0.668   2.8178   0.8888   0.0559
 8OQ  C2   C  CH1   0  -0.078   0.5242   0.8924  -0.5804
 8OQ  H1   H  HOH1  0   0.488  -3.3219   1.2744  -0.3599
 8OQ  H2   H  HOH1  0   0.460  -0.9442  -0.2998  -2.2937
 8OQ  H3   H  HCH1  0   0.234   0.2090  -0.7425   1.5714
 8OQ  H4   H  HCH3  0   0.234  -0.0885  -3.0896  -0.3682
 8OQ  H5   H  HCH3  0   0.244   0.4189  -3.1618   1.3215
 8OQ  H6   H  HCH3  0   0.235  -1.2178  -2.6668   0.9238
 8OQ  H7   H  HCH1  0   0.221   2.1650  -0.1164  -1.6057
 8OQ  H8   H  HOH1  0   0.473   3.6938   0.6387  -0.2537
 8OQ  H9   H  HCH1  0   0.254   0.3822   1.4261  -1.5302
 8OQ  O2   O  OH1   0  -0.665   0.3985   1.7521   0.5161
 8OQ  H10  H  HOH1  0   0.462   1.2215   2.2444   0.6179

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
 8OQ  O32  C31  double  1.203  0.020  1.203
 8OQ  O6   C31  single  1.324  0.020  1.324
 8OQ  C31  C3   single  1.525  0.020  1.525
 8OQ  O3   C3   single  1.401  0.020  1.401
 8OQ  C3   C4   single  1.533  0.020  1.533
 8OQ  C3   C2   single  1.532  0.020  1.532
 8OQ  C5   C4   single  1.512  0.020  1.512
 8OQ  C4   O4   single  1.423  0.020  1.423
 8OQ  C2   C1   single  1.539  0.020  1.539
 8OQ  O4   C1   single  1.409  0.020  1.409
 8OQ  O1   C1   single  1.386  0.020  1.386
 8OQ  O6   H1   single  0.850  0.020  0.980
 8OQ  O3   H2   single  0.850  0.020  0.980
 8OQ  C4   H3   single  0.970  0.020  1.090
 8OQ  C5   H4   single  0.970  0.020  1.090
 8OQ  C5   H5   single  0.970  0.020  1.090
 8OQ  C5   H6   single  0.970  0.020  1.090
 8OQ  C1   H7   single  0.970  0.020  1.090
 8OQ  O1   H8   single  0.850  0.020  0.980
 8OQ  C2   H9   single  0.970  0.020  1.090
 8OQ  C2   O2   single  1.399  0.020  1.399
 8OQ  O2   H10  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
 8OQ  C3   C31  O6   110.77  3.000
 8OQ  C3   C31  O32  125.27  3.000
 8OQ  O6   C31  O32  123.95  3.000
 8OQ  H1   O6   C31  110.59  3.000
 8OQ  C2   C3   C4   100.84  3.000
 8OQ  C2   C3   O3   111.18  3.000
 8OQ  C4   C3   O3   108.66  3.000
 8OQ  C2   C3   C31  111.67  3.000
 8OQ  C4   C3   C31  113.22  3.000
 8OQ  O3   C3   C31  110.87  3.000
 8OQ  H2   O3   C3   109.77  3.000
 8OQ  H3   C4   O4   109.91  3.000
 8OQ  H3   C4   C5   108.77  3.000
 8OQ  O4   C4   C5   109.68  3.000
 8OQ  H3   C4   C3   108.57  3.000
 8OQ  O4   C4   C3   103.60  3.000
 8OQ  C5   C4   C3   116.13  3.000
 8OQ  H6   C5   H5   107.30  3.000
 8OQ  H6   C5   H4   108.43  3.000
 8OQ  H5   C5   H4   108.27  3.000
 8OQ  H6   C5   C4   110.42  3.000
 8OQ  H5   C5   C4   110.06  3.000
 8OQ  H4   C5   C4   112.20  3.000
 8OQ  C1   O4   C4   111.16  3.000
 8OQ  H7   C1   C2   110.71  3.000
 8OQ  H7   C1   O1   110.76  3.000
 8OQ  C2   C1   O1   108.79  3.000
 8OQ  H7   C1   O4   108.02  3.000
 8OQ  O1   C1   O4   112.06  3.000
 8OQ  C2   C1   O4   106.42  3.000
 8OQ  H8   O1   C1   109.85  3.000
 8OQ  O2   C2   H9   111.56  3.000
 8OQ  O2   C2   C1   112.74  3.000
 8OQ  H9   C2   C1   110.76  3.000
 8OQ  O2   C2   C3   107.53  3.000
 8OQ  H9   C2   C3   112.13  3.000
 8OQ  C1   C2   C3   101.71  3.000
 8OQ  H10  O2   C2   108.65  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
 8OQ  CONST_01  H1  O6  C31  C3  180.00  0.0  0

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
 8OQ  chir_01  C3  O3  C4  C2  negativ
 8OQ  chir_02  C4  O4  C3  C5  negativ
 8OQ  chir_03  C1  O1  O4  C2  negativ
 8OQ  chir_04  C2  O2  C1  C3  negativ

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
 8OQ  plan-1  O32  0.020
 8OQ  plan-1  C31  0.020
 8OQ  plan-1  O6   0.020
 8OQ  plan-1  C3   0.020
 8OQ  plan-1  H1   0.020

