# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:39:35 2020
#   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
 DMR  DMR  '(2R)-2-hydroxybutanedioic acid'  ligand  13  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DMR
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
 DMR  C1    C  C      0   0.391   1.8642   0.1122  -0.0802
 DMR  O1A   O  O      0  -0.616   2.5387  -0.6429  -0.8211
 DMR  O1B   O  OC    -1  -0.602   2.2353   1.1789   0.4354
 DMR  C2    C  CH1    0  -0.073   0.4238  -0.3651   0.1983
 DMR  O2    O  OH1    0  -0.706   0.2299  -1.6215  -0.4107
 DMR  C3    C  CH2    0  -0.582  -0.5994   0.6446  -0.2982
 DMR  C4    C  C      0   0.409  -2.0559   0.2709   0.0236
 DMR  O4A   O  OC    -1  -0.627  -2.9170   0.5716  -0.8294
 DMR  O4B   O  O      0  -0.619  -2.2726  -0.2686   1.1282
 DMR  H21   H  HCH1   0   0.184   0.3052  -0.4587   1.2866
 DMR  HO21  H  HOH1   0   0.421   1.0782  -1.7484  -0.8755
 DMR  H31   H  HCH2   0   0.221  -0.3867   1.6114   0.1707
 DMR  H32   H  HCH2   0   0.198  -0.4792   0.7944  -1.3761

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
 DMR  C1  O1A   deloc   1.255  0.020  1.255
 DMR  C1  O1B   deloc   1.241  0.020  1.241
 DMR  C1  C2    single  1.543  0.020  1.543
 DMR  C2  O2    single  1.410  0.020  1.410
 DMR  C2  C3    single  1.521  0.020  1.521
 DMR  C2  H21   single  0.970  0.020  1.090
 DMR  O2  HO21  single  0.850  0.020  0.980
 DMR  C3  C4    single  1.538  0.020  1.538
 DMR  C3  H31   single  0.970  0.020  1.090
 DMR  C3  H32   single  0.970  0.020  1.090
 DMR  C4  O4A   deloc   1.249  0.020  1.249
 DMR  C4  O4B   deloc   1.248  0.020  1.248

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
 DMR  C2    C1  O1B  118.03  3.000
 DMR  C2    C1  O1A  114.99  3.000
 DMR  O1B   C1  O1A  126.98  3.000
 DMR  H21   C2  C3   107.90  3.000
 DMR  H21   C2  O2   109.70  3.000
 DMR  C3    C2  O2   110.98  3.000
 DMR  H21   C2  C1   107.82  3.000
 DMR  C3    C2  C1   111.33  3.000
 DMR  O2    C2  C1   109.04  3.000
 DMR  HO21  O2  C2   101.66  3.000
 DMR  H32   C3  H31  106.22  3.000
 DMR  H32   C3  C4   110.08  3.000
 DMR  H31   C3  C4   107.99  3.000
 DMR  H32   C3  C2   109.78  3.000
 DMR  H31   C3  C2   108.39  3.000
 DMR  C4    C3  C2   114.05  3.000
 DMR  O4B   C4  O4A  126.07  3.000
 DMR  O4B   C4  C3   117.05  3.000
 DMR  O4A   C4  C3   116.85  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
 DMR  Var_01  O4A  C4  C3  C2  -144.43  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
 DMR  chir_01  C2  C1  O2  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
 DMR  plan-1  C1   0.020
 DMR  plan-1  O1A  0.020
 DMR  plan-1  O1B  0.020
 DMR  plan-1  C2   0.020
 DMR  plan-2  C3   0.020
 DMR  plan-2  C4   0.020
 DMR  plan-2  O4A  0.020
 DMR  plan-2  O4B  0.020

