# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:50:08 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (2~{S})-2-methyl-3-oxidanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CO)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
 HUI  HUI  '(2~{S})-2-methyl-3-oxidanyl-propanoic acid'  ligand  14  7  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HUI
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
 HUI  O2  O  OC    -1  -0.622   2.1363  -0.5487  -0.3657
 HUI  C1  C  C      0   0.420   1.1991   0.2190  -0.0661
 HUI  O1  O  O      0  -0.607   1.3141   1.3762   0.3869
 HUI  C2  C  CH1    0  -0.403  -0.2286  -0.3321  -0.2810
 HUI  C3  C  CH3    0  -0.653  -0.4124  -1.6427   0.4826
 HUI  C4  C  CH2    0  -0.126  -1.2971   0.6864   0.0757
 HUI  O3  O  OH1    0  -0.682  -2.5728   0.1585  -0.2467
 HUI  H2  H  HCH1   0   0.216  -0.3250  -0.5556  -1.3523
 HUI  H3  H  HCH3   0   0.206  -0.3154  -1.4861   1.5603
 HUI  H4  H  HCH3   0   0.218  -1.3929  -2.0825   0.3006
 HUI  H5  H  HCH3   0   0.221   0.3398  -2.3716   0.1848
 HUI  H6  H  HCH2   0   0.175  -1.2301   0.9281   1.1446
 HUI  H7  H  HCH2   0   0.189  -1.1138   1.6181  -0.4724
 HUI  H8  H  HOH1   0   0.447  -3.2318   0.8160  -0.0084

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
 HUI  O1  C1  deloc   1.248  0.020  1.248
 HUI  O2  C1  deloc   1.248  0.020  1.248
 HUI  C1  C2  single  1.545  0.020  1.545
 HUI  C3  C2  single  1.528  0.020  1.528
 HUI  C2  C4  single  1.519  0.020  1.519
 HUI  C4  O3  single  1.418  0.020  1.418
 HUI  C2  H2  single  0.970  0.020  1.090
 HUI  C3  H3  single  0.970  0.020  1.090
 HUI  C3  H4  single  0.970  0.020  1.090
 HUI  C3  H5  single  0.970  0.020  1.090
 HUI  C4  H6  single  0.970  0.020  1.090
 HUI  C4  H7  single  0.970  0.020  1.090
 HUI  O3  H8  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
 HUI  C2  C1  O1  117.79  3.000
 HUI  C2  C1  O2  116.17  3.000
 HUI  O1  C1  O2  126.04  3.000
 HUI  H2  C2  C4  107.68  3.000
 HUI  H2  C2  C3  107.59  3.000
 HUI  C4  C2  C3  111.91  3.000
 HUI  H2  C2  C1  106.81  3.000
 HUI  C4  C2  C1  112.23  3.000
 HUI  C3  C2  C1  110.34  3.000
 HUI  H5  C3  H4  107.80  3.000
 HUI  H5  C3  H3  107.70  3.000
 HUI  H4  C3  H3  107.59  3.000
 HUI  H5  C3  C2  110.75  3.000
 HUI  H4  C3  C2  111.77  3.000
 HUI  H3  C3  C2  111.04  3.000
 HUI  H7  C4  H6  106.82  3.000
 HUI  H7  C4  O3  110.68  3.000
 HUI  H6  C4  O3  111.00  3.000
 HUI  H7  C4  C2  109.56  3.000
 HUI  H6  C4  C2  109.47  3.000
 HUI  O3  C4  C2  109.27  3.000
 HUI  H8  O3  C4  107.81  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
 HUI  chir_01  C2  C1  C3  C4  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
 HUI  plan-1  O2  0.020
 HUI  plan-1  C1  0.020
 HUI  plan-1  O1  0.020
 HUI  plan-1  C2  0.020

