# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:49:33 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2R,3S)-2,3-dihydroxybutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@@H](O)C(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
 SRT  SRT  '(2R,3S)-2,3-dihydroxybutanedioic acid'  ligand  14  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SRT
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
 SRT  O1   O  OC    -1  -0.583   2.5035  -0.9475   0.1884
 SRT  O11  O  O      0  -0.620   2.4954   1.1696  -0.5171
 SRT  C1   C  C      0   0.378   1.9714   0.1549   0.0081
 SRT  C2   C  CH1    0  -0.084   0.5022   0.3660   0.4453
 SRT  O2   O  OH1    0  -0.696   0.2138   1.7379   0.3868
 SRT  C3   C  CH1    0  -0.103  -0.4676  -0.4484  -0.4411
 SRT  O3   O  OH1    0  -0.688  -0.3161  -1.8266  -0.2096
 SRT  C4   C  C      0   0.388  -1.9299  -0.0549  -0.1314
 SRT  O4   O  O      0  -0.623  -2.4909  -0.8082   0.7020
 SRT  O41  O  OC    -1  -0.592  -2.4256   0.9273  -0.7015
 SRT  H2   H  HCH1   0   0.186   0.3790   0.0005   1.4754
 SRT  HA   H  HOH1   0   0.423   1.0091   2.0869  -0.0618
 SRT  H3   H  HCH1   0   0.193  -0.2507  -0.2278  -1.4949
 SRT  HB   H  HOH1   0   0.420  -1.0703  -2.0161   0.3760

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
 SRT  O1   C1   deloc   1.237  0.020  1.237
 SRT  O11  C1   deloc   1.257  0.020  1.257
 SRT  C1   C2   single  1.547  0.020  1.547
 SRT  C2   O2   single  1.403  0.020  1.403
 SRT  C2   C3   single  1.546  0.020  1.546
 SRT  C2   H2   single  0.970  0.020  1.090
 SRT  O2   HA   single  0.850  0.020  0.980
 SRT  C3   O3   single  1.406  0.020  1.406
 SRT  C3   C4   single  1.546  0.020  1.546
 SRT  C3   H3   single  0.970  0.020  1.090
 SRT  O3   HB   single  0.850  0.020  0.980
 SRT  C4   O4   deloc   1.256  0.020  1.256
 SRT  C4   O41  deloc   1.239  0.020  1.239

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
 SRT  C2   C1  O11  113.81  3.000
 SRT  C2   C1  O1   119.25  3.000
 SRT  O11  C1  O1   126.93  3.000
 SRT  H2   C2  C3   106.96  3.000
 SRT  H2   C2  O2   109.93  3.000
 SRT  C3   C2  O2   111.24  3.000
 SRT  H2   C2  C1   109.01  3.000
 SRT  C3   C2  C1   111.21  3.000
 SRT  O2   C2  C1   108.47  3.000
 SRT  HA   O2  C2   101.59  3.000
 SRT  H3   C3  C4   109.14  3.000
 SRT  H3   C3  O3   109.49  3.000
 SRT  C4   C3  O3   108.57  3.000
 SRT  H3   C3  C2   108.70  3.000
 SRT  C4   C3  C2   110.15  3.000
 SRT  O3   C3  C2   110.76  3.000
 SRT  HB   O3  C3   101.91  3.000
 SRT  O41  C4  O4   127.03  3.000
 SRT  O41  C4  C3   119.21  3.000
 SRT  O4   C4  C3   113.76  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
 SRT  chir_01  C2  C1  O2  C3  negativ
 SRT  chir_02  C3  O3  C2  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
 SRT  plan-1  O1   0.020
 SRT  plan-1  O11  0.020
 SRT  plan-1  C1   0.020
 SRT  plan-1  C2   0.020
 SRT  plan-2  C3   0.020
 SRT  plan-2  C4   0.020
 SRT  plan-2  O4   0.020
 SRT  plan-2  O41  0.020

