# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:55:40 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R)-2-hydroxybutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CC(O)=O)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
 MLT  MLT  '(2R)-2-hydroxybutanedioic acid'  ligand  13  9  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MLT
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
 MLT  C1   C  C      0   0.392  14.4823  -5.6933  -2.0724
 MLT  O1   O  O      0  -0.631  13.3815  -5.1044  -2.1369
 MLT  O2   O  OC    -1  -0.614  15.2901  -5.8634  -3.0033
 MLT  C2   C  CH1    0  -0.072  14.8885  -6.1558  -0.6555
 MLT  O3   O  OH1    0  -0.674  16.0999  -6.8891  -0.6950
 MLT  C3   C  CH2    0  -0.596  13.7994  -6.9181   0.0864
 MLT  C4   C  C      0   0.401  13.4258  -8.2983  -0.4848
 MLT  O4   O  O      0  -0.600  13.5007  -8.4498  -1.7203
 MLT  O5   O  OC    -1  -0.626  13.0324  -9.1482   0.3425
 MLT  H2   H  HCH1   0   0.177  15.0493  -5.2176  -0.0937
 MLT  HO3  H  HOH1   0   0.430  16.3156  -7.1257   0.2118
 MLT  H31  H  HCH2   0   0.196  14.0842  -7.0291   1.1390
 MLT  H32  H  HCH2   0   0.217  12.8957  -6.3013   0.0969

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
 MLT  C1  O1   deloc   1.250  0.020  1.250
 MLT  C1  O2   deloc   1.244  0.020  1.244
 MLT  C1  C2   single  1.545  0.020  1.545
 MLT  C2  O3   single  1.417  0.020  1.417
 MLT  C2  C3   single  1.522  0.020  1.522
 MLT  C2  H2   single  0.970  0.020  1.090
 MLT  O3  HO3  single  0.850  0.020  0.980
 MLT  C3  C4   single  1.540  0.020  1.540
 MLT  C3  H31  single  0.970  0.020  1.090
 MLT  C3  H32  single  0.970  0.020  1.090
 MLT  C4  O4   deloc   1.247  0.020  1.247
 MLT  C4  O5   deloc   1.250  0.020  1.250

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
 MLT  C2   C1  O2   118.33  3.000
 MLT  C2   C1  O1   114.83  3.000
 MLT  O2   C1  O1   126.69  3.000
 MLT  H2   C2  C3   106.34  3.000
 MLT  H2   C2  O3   109.22  3.000
 MLT  C3   C2  O3   111.48  3.000
 MLT  H2   C2  C1   104.50  3.000
 MLT  C3   C2  C1   114.13  3.000
 MLT  O3   C2  C1   110.75  3.000
 MLT  HO3  O3  C2   107.03  3.000
 MLT  H32  C3  H31  105.22  3.000
 MLT  H32  C3  C4   107.97  3.000
 MLT  H31  C3  C4   109.18  3.000
 MLT  H32  C3  C2   108.25  3.000
 MLT  H31  C3  C2   109.44  3.000
 MLT  C4   C3  C2   116.20  3.000
 MLT  O5   C4  O4   126.32  3.000
 MLT  O5   C4  C3   116.13  3.000
 MLT  O4   C4  C3   117.51  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
 MLT  Var_01  O4  C4  C3  C2  -32.79  30.0  3

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
 MLT  chir_01  C2  C1  O3  C3  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
 MLT  plan-1  C1  0.020
 MLT  plan-1  O1  0.020
 MLT  plan-1  O2  0.020
 MLT  plan-1  C2  0.020
 MLT  plan-2  C3  0.020
 MLT  plan-2  C4  0.020
 MLT  plan-2  O4  0.020
 MLT  plan-2  O5  0.020

