# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 06:29:32 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2R,3R)-2,4,4-trihydroxy-3-methylbutanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C(O)O)[C@@H](O)C=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
 OPL  OPL  (2R,3R)-2,4,4-trihydroxy-3-methylbutanal  ligand  19  9  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OPL
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
 OPL  C1   C  CH1   0   0.309  -1.6904  -0.1764  -0.1903
 OPL  O1   O  OH1   0  -0.666  -2.6914   0.7159   0.1991
 OPL  C2   C  CH1   0  -0.367  -0.3609   0.3704   0.3377
 OPL  O2   O  OH1   0  -0.664  -1.9538  -1.4778   0.2509
 OPL  C3   C  CH1   0  -0.054   0.7875  -0.6002   0.0015
 OPL  C4   C  C1    0   0.145   2.0224  -0.1777   0.7488
 OPL  O4   O  OH1   0  -0.659   1.0155  -0.7311  -1.3710
 OPL  C5   C  CH3   0  -0.672  -0.0826   1.7725  -0.1984
 OPL  H2   H  HCH1  0   0.251  -0.4356   0.4181   1.4329
 OPL  H3   H  HCH1  0   0.274   0.5270  -1.5894   0.4008
 OPL  H4   H  H     0   0.211   1.9121  -0.1475   1.8458
 OPL  HO4  H  HOH1  0   0.447   1.7136  -0.1186  -1.6310
 OPL  H5   H  HCH3  0   0.249  -0.8446   2.4763   0.1287
 OPL  H5A  H  HCH3  0   0.234   0.8765   2.1587   0.1515
 OPL  H5B  H  HCH3  0   0.229  -0.0663   1.7889  -1.2894
 OPL  H8   H  HOH1  0   0.457  -3.4970   0.5070  -0.2855
 OPL  H9   H  HCH1  0   0.206  -1.6412  -0.2579  -1.2824
 OPL  H10  H  HOH1  0   0.446  -1.9287  -1.4938   1.2158
 OPL  O3   O  O     0  -0.375   3.0588   0.1170   0.2079

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
 OPL  C1  O1   single  1.396  0.020  1.396
 OPL  C1  C2   single  1.531  0.020  1.531
 OPL  C1  O2   single  1.399  0.020  1.399
 OPL  C2  C3   single  1.541  0.020  1.541
 OPL  C2  C5   single  1.527  0.020  1.527
 OPL  C2  H2   single  0.970  0.020  1.090
 OPL  C3  C4   single  1.504  0.020  1.504
 OPL  C3  O4   single  1.397  0.020  1.397
 OPL  C3  H3   single  0.970  0.020  1.090
 OPL  O3  C4   double  1.206  0.020  1.206
 OPL  C4  H4   single  0.930  0.020  1.080
 OPL  O4  HO4  single  0.850  0.020  0.980
 OPL  C5  H5   single  0.970  0.020  1.090
 OPL  C5  H5A  single  0.970  0.020  1.090
 OPL  C5  H5B  single  0.970  0.020  1.090
 OPL  O1  H8   single  0.850  0.020  0.980
 OPL  C1  H9   single  0.970  0.020  1.090
 OPL  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
 OPL  H9   C1  O2   104.68  3.000
 OPL  H9   C1  C2   109.33  3.000
 OPL  O2   C1  C2   112.76  3.000
 OPL  H9   C1  O1   110.95  3.000
 OPL  O2   C1  O1   111.81  3.000
 OPL  C2   C1  O1   107.34  3.000
 OPL  H8   O1  C1   108.71  3.000
 OPL  H2   C2  C5   108.81  3.000
 OPL  H2   C2  C3   107.19  3.000
 OPL  C5   C2  C3   111.47  3.000
 OPL  H2   C2  C1   107.46  3.000
 OPL  C5   C2  C1   111.41  3.000
 OPL  C3   C2  C1   110.30  3.000
 OPL  H10  O2  C1   109.00  3.000
 OPL  H3   C3  O4   108.15  3.000
 OPL  H3   C3  C4   105.49  3.000
 OPL  O4   C3  C4   112.35  3.000
 OPL  H3   C3  C2   108.14  3.000
 OPL  O4   C3  C2   113.26  3.000
 OPL  C4   C3  C2   109.06  3.000
 OPL  H4   C4  O3   121.70  3.000
 OPL  H4   C4  C3   114.82  3.000
 OPL  O3   C4  C3   123.48  3.000
 OPL  HO4  O4  C3   108.87  3.000
 OPL  H5B  C5  H5A  107.58  3.000
 OPL  H5B  C5  H5   107.54  3.000
 OPL  H5A  C5  H5   106.88  3.000
 OPL  H5B  C5  C2   111.56  3.000
 OPL  H5A  C5  C2   111.87  3.000
 OPL  H5   C5  C2   111.16  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
 OPL  chir_01  C2  C1  C3  C5  negativ
 OPL  chir_02  C3  O4  C2  C4  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
 OPL  plan-1  C3  0.020
 OPL  plan-1  C4  0.020
 OPL  plan-1  H4  0.020
 OPL  plan-1  O3  0.020

