# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:24:00 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (2R)-3-hydroxy-2-methylpropanoic 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
 HIU  HIU  '(2R)-3-hydroxy-2-methylpropanoic 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 OK
;

data_comp_HIU
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
 HIU  O1   O  OC    -1  -0.619   2.1413   0.5302  -0.2170
 HIU  C1   C  C      0   0.422   1.1849  -0.2530  -0.0483
 HIU  O2   O  O      0  -0.608   1.2706  -1.4534   0.2829
 HIU  C2   C  CH1    0  -0.408  -0.2286   0.3270  -0.2888
 HIU  C3   C  CH3    0  -0.650  -0.4047   1.6567   0.4411
 HIU  C4   C  CH2    0  -0.125  -1.3207  -0.6655   0.0705
 HIU  O3   O  OH1    0  -0.682  -2.5836  -0.1162  -0.2667
 HIU  H2   H  HCH1   0   0.219  -0.3046   0.5270  -1.3670
 HIU  H31  H  HCH3   0   0.221   0.3678   2.3645   0.1456
 HIU  H32  H  HCH3   0   0.216  -1.3722   2.1102   0.2267
 HIU  H33  H  HCH3   0   0.204  -0.3352   1.5220   1.5239
 HIU  H41  H  HCH2   0   0.190  -1.1525  -1.6070  -0.4639
 HIU  H42  H  HCH2   0   0.174  -1.2666  -0.8948   1.1436
 HIU  HO3  H  HOH1   0   0.447  -3.2559  -0.7621  -0.0342

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
 HIU  O1  C1   deloc   1.248  0.020  1.248
 HIU  C1  O2   deloc   1.248  0.020  1.248
 HIU  C1  C2   single  1.547  0.020  1.547
 HIU  C2  C3   single  1.527  0.020  1.527
 HIU  C2  C4   single  1.519  0.020  1.519
 HIU  C2  H2   single  0.970  0.020  1.090
 HIU  C3  H31  single  0.970  0.020  1.090
 HIU  C3  H32  single  0.970  0.020  1.090
 HIU  C3  H33  single  0.970  0.020  1.090
 HIU  C4  O3   single  1.418  0.020  1.418
 HIU  C4  H41  single  0.970  0.020  1.090
 HIU  C4  H42  single  0.970  0.020  1.090
 HIU  O3  HO3  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
 HIU  C2   C1  O2   117.69  3.000
 HIU  C2   C1  O1   116.36  3.000
 HIU  O2   C1  O1   125.95  3.000
 HIU  H2   C2  C4   107.53  3.000
 HIU  H2   C2  C3   107.61  3.000
 HIU  C4   C2  C3   111.90  3.000
 HIU  H2   C2  C1   106.50  3.000
 HIU  C4   C2  C1   112.04  3.000
 HIU  C3   C2  C1   110.96  3.000
 HIU  H33  C3  H32  107.61  3.000
 HIU  H33  C3  H31  107.69  3.000
 HIU  H32  C3  H31  107.82  3.000
 HIU  H33  C3  C2   111.03  3.000
 HIU  H32  C3  C2   111.76  3.000
 HIU  H31  C3  C2   110.77  3.000
 HIU  H42  C4  H41  106.83  3.000
 HIU  H42  C4  O3   110.92  3.000
 HIU  H41  C4  O3   110.71  3.000
 HIU  H42  C4  C2   109.39  3.000
 HIU  H41  C4  C2   109.61  3.000
 HIU  O3   C4  C2   109.33  3.000
 HIU  HO3  O3  C4   107.77  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
 HIU  chir_01  C2  C1  C3  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
 HIU  plan-1  O1  0.020
 HIU  plan-1  C1  0.020
 HIU  plan-1  O2  0.020
 HIU  plan-1  C2  0.020

