# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:10:41 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2R,3R)-2,3,4-trihydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](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
 EAX  EAX  '(2R,3R)-2,3,4-trihydroxybutanoic acid'  ligand  16  9  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EAX
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
 EAX  OAB  O  OH1    0  -0.721  -3.2683   0.0698  -0.3831
 EAX  OAA  O  OC    -1  -0.570   1.7601   1.2532   0.7478
 EAX  CAG  C  C      0   0.382   1.6255   0.1818   0.1106
 EAX  OAC  O  O      0  -0.635   2.4582  -0.3701  -0.6258
 EAX  CAI  C  CH1    0  -0.114   0.3229  -0.5894   0.3777
 EAX  OAE  O  OH1    0  -0.728   0.4199  -1.9223  -0.0567
 EAX  CAH  C  CH1    0  -0.042  -0.8879   0.1121  -0.2783
 EAX  OAD  O  OH1    0  -0.717  -0.8107   1.5135  -0.2200
 EAX  CAF  C  CH2    0  -0.138  -2.1674  -0.3827   0.3690
 EAX  H1   H  HOH1   0   0.436  -4.0726  -0.2576   0.0265
 EAX  H3   H  HCH1   0   0.251   0.1645  -0.5942   1.4658
 EAX  H5   H  HCH1   0   0.275  -0.9055  -0.1822  -1.3380
 EAX  H6   H  HOH1   0   0.437  -0.0532   1.7521   0.3384
 EAX  H7   H  HCH2   0   0.246  -2.2023  -0.0099   1.4027
 EAX  H8   H  HCH2   0   0.209  -2.1466  -1.4785   0.4264
 EAX  H4   H  HOH1   0   0.430   1.1534  -1.9196  -0.6903

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
 EAX  OAC  CAG  deloc   1.241  0.020  1.241
 EAX  OAD  CAH  single  1.405  0.020  1.405
 EAX  OAA  CAG  deloc   1.254  0.020  1.254
 EAX  CAH  CAF  single  1.517  0.020  1.517
 EAX  CAH  CAI  single  1.545  0.020  1.545
 EAX  CAG  CAI  single  1.537  0.020  1.537
 EAX  CAF  OAB  single  1.408  0.020  1.408
 EAX  CAI  OAE  single  1.405  0.020  1.405
 EAX  OAB  H1   single  0.850  0.020  0.980
 EAX  CAI  H3   single  0.970  0.020  1.090
 EAX  OAE  H4   single  0.850  0.020  0.980
 EAX  CAH  H5   single  0.970  0.020  1.090
 EAX  OAD  H6   single  0.850  0.020  0.980
 EAX  CAF  H7   single  0.970  0.020  1.090
 EAX  CAF  H8   single  0.970  0.020  1.090

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
 EAX  H1   OAB  CAF  108.52  3.000
 EAX  CAI  CAG  OAC  116.65  3.000
 EAX  CAI  CAG  OAA  115.56  3.000
 EAX  OAC  CAG  OAA  127.55  3.000
 EAX  H3   CAI  CAH  108.01  3.000
 EAX  H3   CAI  OAE  108.16  3.000
 EAX  CAH  CAI  OAE  110.70  3.000
 EAX  H3   CAI  CAG  107.23  3.000
 EAX  OAE  CAI  CAG  111.33  3.000
 EAX  CAH  CAI  CAG  111.25  3.000
 EAX  H4   OAE  CAI  104.58  3.000
 EAX  H5   CAH  CAF  108.08  3.000
 EAX  H5   CAH  OAD  107.93  3.000
 EAX  CAF  CAH  OAD  110.74  3.000
 EAX  H5   CAH  CAI  107.46  3.000
 EAX  CAF  CAH  CAI  109.37  3.000
 EAX  OAD  CAH  CAI  113.09  3.000
 EAX  H6   OAD  CAH  108.17  3.000
 EAX  H8   CAF  H7   106.86  3.000
 EAX  H8   CAF  CAH  109.39  3.000
 EAX  H7   CAF  CAH  108.51  3.000
 EAX  H8   CAF  OAB  111.32  3.000
 EAX  H7   CAF  OAB  111.62  3.000
 EAX  CAH  CAF  OAB  109.07  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
 EAX  chir_01  CAI  CAH  CAG  OAE  positiv
 EAX  chir_02  CAH  OAD  CAI  CAF  negativ

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
 EAX  plan-1  OAA  0.020
 EAX  plan-1  CAG  0.020
 EAX  plan-1  OAC  0.020
 EAX  plan-1  CAI  0.020

