# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:03:55 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2~{Z},3~{R},4~{R},5~{S})-2-hydroxyimino-5-(hydroxymethyl)oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1OC(=N\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
 6LW  6LW  (2~{Z},3~{R},4~{R},5~{S})-2-hydroxyimino-5-(hydroxymethyl)oxolane-3,4-diol  L-saccharide  20  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_6LW
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
 6LW  C3  C  CR15  0  -0.006   0.6872   1.2388  -0.0867
 6LW  C2  C  CR15  0  -0.080  -0.8030   1.2654   0.2381
 6LW  C1  C  CR5   0   0.454  -1.1545  -0.1838   0.0216
 6LW  O3  O  OH1   0  -0.658   1.4636   2.2032   0.5571
 6LW  O4  O  O     0  -0.457  -0.0775  -0.9682   0.1584
 6LW  O1  O  OH1   0  -0.569  -2.4021  -1.9479  -0.3983
 6LW  C4  C  CR15  0  -0.010   1.0819  -0.1534   0.4010
 6LW  N1  N  N     0  -0.235  -2.3213  -0.5813  -0.2468
 6LW  O2  O  OH1   0  -0.653  -1.4974   2.1701  -0.5608
 6LW  C5  C  CH2   0  -0.157   2.2768  -0.7287  -0.3125
 6LW  O5  O  OH1   0  -0.668   2.6092  -1.9627   0.2720
 6LW  H1  H  HCR5  0   0.243   0.8016   1.2876  -1.1806
 6LW  H2  H  HCR5  0   0.255  -0.9163   1.4915   1.3099
 6LW  H3  H  HOH1  0   0.464   1.3705   3.0380   0.0885
 6LW  H4  H  HOH1  0   0.472  -3.3312  -2.0981  -0.5977
 6LW  H5  H  HCR5  0   0.259   1.2666  -0.1231   1.4818
 6LW  H6  H  HOH1  0   0.462  -2.4208   2.1776  -0.2883
 6LW  H7  H  HCH2  0   0.208   2.0421  -0.8259  -1.3806
 6LW  H8  H  HCH2  0   0.215   3.0913   0.0019  -0.2262
 6LW  H9  H  HOH1  0   0.460   3.3594  -2.3278  -0.2056

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
 6LW  O3  C3  single  1.395  0.020  1.395
 6LW  C2  C3  single  1.525  0.020  1.525
 6LW  C2  O2  single  1.392  0.020  1.392
 6LW  C2  C1  single  1.507  0.020  1.507
 6LW  C3  C4  single  1.527  0.020  1.527
 6LW  C4  O4  single  1.438  0.020  1.438
 6LW  C4  C5  single  1.506  0.020  1.506
 6LW  C1  O4  single  1.339  0.020  1.339
 6LW  C1  N1  double  1.262  0.020  1.262
 6LW  N1  O1  single  1.377  0.020  1.377
 6LW  C5  O5  single  1.405  0.020  1.405
 6LW  C3  H1  single  0.970  0.020  1.090
 6LW  C2  H2  single  0.970  0.020  1.090
 6LW  O3  H3  single  0.850  0.020  0.980
 6LW  O1  H4  single  0.850  0.020  0.980
 6LW  C4  H5  single  0.970  0.020  1.090
 6LW  O2  H6  single  0.850  0.020  0.980
 6LW  C5  H7  single  0.970  0.020  1.090
 6LW  C5  H8  single  0.970  0.020  1.090
 6LW  O5  H9  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
 6LW  H1  C3  C4  109.32  3.000
 6LW  H1  C3  O3  111.71  3.000
 6LW  C4  C3  O3  109.81  3.000
 6LW  H1  C3  C2  108.20  3.000
 6LW  C4  C3  C2  101.56  3.000
 6LW  O3  C3  C2  115.68  3.000
 6LW  H2  C2  O2  111.94  3.000
 6LW  H2  C2  C1  108.26  3.000
 6LW  O2  C2  C1  115.22  3.000
 6LW  H2  C2  C3  108.14  3.000
 6LW  C1  C2  C3  100.40  3.000
 6LW  O2  C2  C3  112.11  3.000
 6LW  N1  C1  O4  125.52  3.000
 6LW  N1  C1  C2  123.32  3.000
 6LW  O4  C1  C2  111.16  3.000
 6LW  H3  O3  C3  108.74  3.000
 6LW  C4  O4  C1  109.50  3.000
 6LW  H4  O1  N1  103.56  3.000
 6LW  H5  C4  C5  110.11  3.000
 6LW  H5  C4  O4  108.53  3.000
 6LW  C5  C4  O4  110.08  3.000
 6LW  H5  C4  C3  109.45  3.000
 6LW  C5  C4  C3  113.71  3.000
 6LW  O4  C4  C3  104.74  3.000
 6LW  O1  N1  C1  112.97  3.000
 6LW  H6  O2  C2  108.72  3.000
 6LW  H8  C5  H7  107.10  3.000
 6LW  H8  C5  O5  112.10  3.000
 6LW  H7  C5  O5  112.18  3.000
 6LW  H8  C5  C4  107.29  3.000
 6LW  H7  C5  C4  108.98  3.000
 6LW  O5  C5  C4  109.03  3.000
 6LW  H9  O5  C5  108.15  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
 6LW  Var_01  N1  C1  O4  C4  177.33  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
 6LW  chir_01  C3  O3  C2  C4  positiv
 6LW  chir_02  C2  O2  C3  C1  positiv
 6LW  chir_03  C4  O4  C3  C5  positiv

