# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:57:25 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: (2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](\C=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
 TEO  TEO  (2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate  ligand  12  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TEO
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
 TEO  C1   C  C      0   0.353   1.7551   0.2624  -0.1649
 TEO  O1A  O  O      0  -0.642   1.9413  -0.3451  -1.2424
 TEO  O1B  O  OC    -1  -0.669   2.3984   1.2777   0.2077
 TEO  C2   C  CH1    0  -0.036   0.6318  -0.2044   0.7761
 TEO  O2   O  OH1    0  -0.765   0.3157  -1.5666   0.6145
 TEO  C3   C  C1     0  -0.710  -0.5923   0.6734   0.5799
 TEO  C4   C  C      0   0.376  -1.7201   0.2629  -0.1531
 TEO  O4A  O  OC    -1  -0.740  -2.6813   1.0552  -0.4430
 TEO  O4B  O  OC    -1  -0.752  -1.8048  -0.9975  -0.5283
 TEO  H2   H  HCH1   0   0.088   1.0305  -0.0604   1.8032
 TEO  HO2  H  HOH1   0   0.409  -0.5611  -1.5133   0.0896
 TEO  H3   H  H      0   0.088  -0.4706   1.7293   0.8110

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
 TEO  C1  O1A  deloc   1.251  0.020  1.251
 TEO  C1  O1B  deloc   1.258  0.020  1.258
 TEO  C1  C2   single  1.538  0.020  1.538
 TEO  C2  O2   single  1.408  0.020  1.408
 TEO  C2  C3   single  1.519  0.020  1.519
 TEO  C2  H2   single  0.970  0.020  1.090
 TEO  O2  HO2  single  0.850  0.020  0.980
 TEO  C3  C4   double  1.406  0.020  1.406
 TEO  C3  H3   single  0.930  0.020  1.080
 TEO  C4  O4A  deloc   1.279  0.020  1.279
 TEO  C4  O4B  deloc   1.318  0.020  1.318

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
 TEO  C2   C1  O1B  115.92  3.000
 TEO  C2   C1  O1A  119.24  3.000
 TEO  O1B  C1  O1A  124.80  3.000
 TEO  H2   C2  C3   109.49  3.000
 TEO  H2   C2  O2   108.18  3.000
 TEO  C3   C2  O2   111.31  3.000
 TEO  H2   C2  C1   105.32  3.000
 TEO  C3   C2  C1   109.52  3.000
 TEO  O2   C2  C1   112.80  3.000
 TEO  HO2  O2  C2   101.59  3.000
 TEO  H3   C3  C4   118.93  3.000
 TEO  H3   C3  C2   116.32  3.000
 TEO  C4   C3  C2   123.02  3.000
 TEO  O4B  C4  O4A  118.67  3.000
 TEO  O4B  C4  C3   118.63  3.000
 TEO  O4A  C4  C3   122.69  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
 TEO  Var_01  O4A  C4  C3  C2  -171.88  0.0  2

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
 TEO  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
 TEO  plan-1  C1   0.020
 TEO  plan-1  O1A  0.020
 TEO  plan-1  O1B  0.020
 TEO  plan-1  C2   0.020
 TEO  plan-2  C2   0.020
 TEO  plan-2  C3   0.020
 TEO  plan-2  C4   0.020
 TEO  plan-2  O4A  0.020
 TEO  plan-2  O4B  0.020
 TEO  plan-2  H3   0.020

