# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:56:43 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-methoxypropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(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
 E5U  E5U  '2-methoxypropanedioic 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_E5U
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
 E5U  C1   C  C      0   0.369  -0.5274   1.0558  -0.0352
 E5U  C2   C  CH1    0  -0.194  -0.0414  -0.3634  -0.4110
 E5U  O6   O  O      0  -0.595   1.5021  -1.5629   0.9787
 E5U  C3   C  C      0   0.392   1.3384  -0.5812   0.2345
 E5U  O7   O  OC    -1  -0.698  -0.4957   1.9304  -0.9240
 E5U  O8   O  O      0  -0.466  -0.7491   1.2394   1.1782
 E5U  O4   O  O2     0  -0.521  -0.9339  -1.3657   0.0082
 E5U  C41  C  CH3    0  -0.376  -2.1739  -1.3044  -0.6396
 E5U  H1   H  HCH1   0   0.247   0.1003  -0.4210  -1.5034
 E5U  H4   H  HCH3   0   0.119  -2.7570  -0.4144  -0.3676
 E5U  H5   H  HCH3   0   0.234  -2.0747  -1.3148  -1.7332
 E5U  H6   H  HCH3   0   0.222  -2.7515  -2.1816  -0.3437
 E5U  O5   O  OC    -1  -0.733   2.2063   0.2448  -0.1188

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
 E5U  C41  O4  single  1.400  0.020  1.400
 E5U  O4   C2  single  1.406  0.020  1.406
 E5U  C2   C3  single  1.539  0.020  1.539
 E5U  C2   C1  single  1.546  0.020  1.546
 E5U  C3   O6  deloc   1.243  0.020  1.243
 E5U  C1   O8  deloc   1.247  0.020  1.247
 E5U  C1   O7  deloc   1.247  0.020  1.247
 E5U  C2   H1  single  0.970  0.020  1.090
 E5U  C41  H4  single  0.970  0.020  1.090
 E5U  C41  H5  single  0.970  0.020  1.090
 E5U  C41  H6  single  0.970  0.020  1.090
 E5U  C3   O5  deloc   1.249  0.020  1.249

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
 E5U  O8   C1   O7  126.48  3.000
 E5U  O7   C1   C2  117.54  3.000
 E5U  O8   C1   C2  115.30  3.000
 E5U  H1   C2   O4  109.85  3.000
 E5U  H1   C2   C3  107.02  3.000
 E5U  O4   C2   C3  110.07  3.000
 E5U  H1   C2   C1  109.21  3.000
 E5U  C3   C2   C1  108.05  3.000
 E5U  O4   C2   C1  112.48  3.000
 E5U  O5   C3   O6  126.89  3.000
 E5U  O5   C3   C2  114.25  3.000
 E5U  O6   C3   C2  118.76  3.000
 E5U  C41  O4   C2  113.14  3.000
 E5U  H6   C41  H5  108.07  3.000
 E5U  H6   C41  H4  107.66  3.000
 E5U  H5   C41  H4  107.59  3.000
 E5U  H6   C41  O4  107.95  3.000
 E5U  H5   C41  O4  112.35  3.000
 E5U  H4   C41  O4  113.02  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
 E5U  Var_01  O6  C3   C2  C1  124.47  30.0  3
 E5U  Var_02  O8  C1   C2  C3  -65.22  30.0  3
 E5U  Var_03  H4  C41  O4  C2  -67.74  30.0  3

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
 E5U  plan-1  C1  0.020
 E5U  plan-1  C2  0.020
 E5U  plan-1  O7  0.020
 E5U  plan-1  O8  0.020
 E5U  plan-2  C2  0.020
 E5U  plan-2  O6  0.020
 E5U  plan-2  C3  0.020
 E5U  plan-2  O5  0.020

