# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:53:03 2021
#   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  15  7  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OH1   0  -0.597  110.0978  23.8486  -109.6560
 HIU  C1   C  C     0   0.564  109.7555  22.8743  -108.8186
 HIU  O2   O  O     0  -0.441  109.6637  23.0417  -107.6283
 HIU  C2   C  CH1   0  -0.408  109.4924  21.5689  -109.5367
 HIU  C3   C  CH3   0  -0.653  109.0093  20.4909  -108.5770
 HIU  C4   C  CH2   0  -0.152  110.7305  21.1428  -110.3202
 HIU  O3   O  OH1   0  -0.670  111.8109  21.0507  -109.4204
 HIU  HO1  H  HOH1  0   0.478  110.2627  24.6640  -109.1599
 HIU  H2   H  HCH1  0   0.285  108.7087  21.7612  -110.2783
 HIU  H31  H  HCH3  0   0.237  108.0768  20.7767  -108.0919
 HIU  H32  H  HCH3  0   0.232  109.7413  20.2779  -107.7998
 HIU  H33  H  HCH3  0   0.233  108.8241  19.5679  -109.1266
 HIU  H41  H  HCH2  0   0.218  110.9311  21.8610  -111.1223
 HIU  H42  H  HCH2  0   0.214  110.5152  20.1806  -110.8013
 HIU  HO3  H  HOH1  0   0.459  112.6058  20.8499  -109.9221

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   single  1.330  0.020  1.330
 HIU  O1  HO1  single  0.850  0.020  0.980
 HIU  C1  O2   double  1.206  0.020  1.206
 HIU  C1  C2   single  1.513  0.020  1.513
 HIU  C2  C3   single  1.522  0.020  1.522
 HIU  C2  C4   single  1.526  0.020  1.526
 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  1.409  0.020  1.409
 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  HO1  O1  C1   109.76  3.000
 HIU  C2   C1  O2   125.12  3.000
 HIU  C2   C1  O1   112.22  3.000
 HIU  O2   C1  O1   122.66  3.000
 HIU  H2   C2  C4   106.36  3.000
 HIU  H2   C2  C3   108.90  3.000
 HIU  C4   C2  C3   112.55  3.000
 HIU  H2   C2  C1   107.11  3.000
 HIU  C4   C2  C1   110.09  3.000
 HIU  C3   C2  C1   111.53  3.000
 HIU  H33  C3  H32  107.97  3.000
 HIU  H33  C3  H31  107.53  3.000
 HIU  H32  C3  H31  107.99  3.000
 HIU  H33  C3  C2   109.62  3.000
 HIU  H32  C3  C2   112.05  3.000
 HIU  H31  C3  C2   111.51  3.000
 HIU  H42  C4  H41  106.86  3.000
 HIU  H42  C4  O3   111.91  3.000
 HIU  H41  C4  O3   111.72  3.000
 HIU  H42  C4  C2   108.11  3.000
 HIU  H41  C4  C2   109.97  3.000
 HIU  O3   C4  C2   108.21  3.000
 HIU  HO3  O3  C4   108.32  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
 HIU  CONST_01  HO1  O1  C1  O2  0.00  0.0  0

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
 HIU  plan-1  HO1  0.020

