# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:11:58 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  21  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 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  -0.567  -2.0589   0.6076   1.2108
 8OQ  C31  C  C      0   0.424  -1.8527   0.3175   0.0271
 8OQ  O6   O  OC    -1  -0.613  -2.6777   0.3376  -0.9175
 8OQ  C3   C  CT     0   0.021  -0.4396  -0.1501  -0.4004
 8OQ  O3   O  OH1    0  -0.703  -0.5332  -0.7536  -1.6657
 8OQ  C4   C  CH1    0   0.089   0.2413  -1.0906   0.5960
 8OQ  C5   C  CH3    0  -0.688  -0.2255  -2.5273   0.5554
 8OQ  O4   O  O2     0  -0.525   1.6309  -1.0217   0.2634
 8OQ  C1   C  CH1    0   0.280   1.9067   0.1341  -0.4958
 8OQ  O1   O  OH1    0  -0.674   2.9351   0.8765   0.0701
 8OQ  C2   C  CH1    0  -0.046   0.6122   0.9626  -0.4988
 8OQ  H2   H  HOH1   0   0.431  -1.4428  -0.5170  -1.9337
 8OQ  H3   H  HCH1   0   0.211   0.0892  -0.6964   1.6063
 8OQ  H4   H  HCH3   0   0.227  -0.0840  -2.9727  -0.4281
 8OQ  H5   H  HCH3   0   0.232   0.3133  -3.1302   1.2872
 8OQ  H6   H  HCH3   0   0.226  -1.2852  -2.5855   0.8083
 8OQ  H7   H  HCH1   0   0.201   2.1709  -0.1689  -1.5164
 8OQ  H8   H  HOH1   0   0.468   3.7830   0.5534  -0.2493
 8OQ  H9   H  HCH1   0   0.224   0.5086   1.5203  -1.4395
 8OQ  O2   O  OH1    0  -0.663   0.5394   1.8114   0.6134
 8OQ  H10  H  HOH1   0   0.447   1.3743   2.2893   0.6722

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  deloc   1.236  0.020  1.236
 8OQ  O6   C31  deloc   1.254  0.020  1.254
 8OQ  C31  C3   single  1.549  0.020  1.549
 8OQ  O3   C3   single  1.405  0.020  1.405
 8OQ  C3   C4   single  1.530  0.020  1.530
 8OQ  C3   C2   single  1.534  0.020  1.534
 8OQ  C5   C4   single  1.511  0.020  1.511
 8OQ  C4   O4   single  1.430  0.020  1.430
 8OQ  C2   C1   single  1.537  0.020  1.537
 8OQ  O4   C1   single  1.410  0.020  1.410
 8OQ  O1   C1   single  1.389  0.020  1.389
 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  1.401  0.020  1.401
 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   113.40  3.000
 8OQ  C3   C31  O32  119.17  3.000
 8OQ  O6   C31  O32  127.42  3.000
 8OQ  C2   C3   C4   100.52  3.000
 8OQ  C2   C3   O3   107.43  3.000
 8OQ  C4   C3   O3   110.61  3.000
 8OQ  C2   C3   C31  115.11  3.000
 8OQ  C4   C3   C31  114.33  3.000
 8OQ  O3   C3   C31  108.51  3.000
 8OQ  H2   O3   C3   101.83  3.000
 8OQ  H3   C4   O4   109.40  3.000
 8OQ  H3   C4   C5   108.91  3.000
 8OQ  O4   C4   C5   109.85  3.000
 8OQ  H3   C4   C3   108.53  3.000
 8OQ  O4   C4   C3   104.55  3.000
 8OQ  C5   C4   C3   115.43  3.000
 8OQ  H6   C5   H5   107.15  3.000
 8OQ  H6   C5   H4   108.28  3.000
 8OQ  H5   C5   H4   108.40  3.000
 8OQ  H6   C5   C4   110.16  3.000
 8OQ  H5   C5   C4   110.79  3.000
 8OQ  H4   C5   C4   111.91  3.000
 8OQ  C1   O4   C4   110.77  3.000
 8OQ  H7   C1   C2   110.49  3.000
 8OQ  H7   C1   O1   110.39  3.000
 8OQ  C2   C1   O1   109.65  3.000
 8OQ  H7   C1   O4   108.76  3.000
 8OQ  O1   C1   O4   111.32  3.000
 8OQ  C2   C1   O4   106.15  3.000
 8OQ  H8   O1   C1   109.74  3.000
 8OQ  O2   C2   H9   111.55  3.000
 8OQ  O2   C2   C1   111.64  3.000
 8OQ  H9   C2   C1   110.78  3.000
 8OQ  O2   C2   C3   110.66  3.000
 8OQ  H9   C2   C3   111.01  3.000
 8OQ  C1   C2   C3   100.74  3.000
 8OQ  H10  O2   C2   107.69  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
 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

