# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:31:18 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  15  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.507  -0.4442   1.0827   0.0899
 E5U  C2   C  CH1   0  -0.133  -0.0844  -0.3016  -0.4597
 E5U  O6   O  O     0  -0.409   1.5448  -1.7158   0.6077
 E5U  C3   C  C     0   0.521   1.3065  -0.6927   0.0312
 E5U  O7   O  OH1   0  -0.574  -0.0743   2.0509  -0.7258
 E5U  O8   O  O     0  -0.418  -0.9957   1.2399   1.1454
 E5U  O4   O  O2    0  -0.469  -0.9674  -1.2664  -0.0173
 E5U  C41  C  CH3   0  -0.415  -2.2125  -1.2448  -0.6848
 E5U  H1   H  HCH1  0   0.298  -0.0394  -0.2460  -1.5587
 E5U  H3   H  HOH1  0   0.490  -0.2694   2.9168  -0.3347
 E5U  H4   H  HCH3  0   0.220  -2.7824  -0.3329  -0.4822
 E5U  H5   H  HCH3  0   0.221  -2.0897  -1.3432  -1.7683
 E5U  H6   H  HCH3  0   0.249  -2.7876  -2.0939  -0.3211
 E5U  O5   O  OH1   0  -0.581   2.1944   0.2358  -0.2751
 E5U  H2   H  HOH1  0   0.494   3.0762  -0.0227   0.0350

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  1.413  0.020  1.413
 E5U  O4   C2  single  1.381  0.020  1.381
 E5U  C2   C3  single  1.526  0.020  1.526
 E5U  C2   C1  single  1.532  0.020  1.532
 E5U  C3   O6  double  1.198  0.020  1.198
 E5U  C1   O8  double  1.201  0.020  1.201
 E5U  C1   O7  single  1.319  0.020  1.319
 E5U  C2   H1  single  0.970  0.020  1.090
 E5U  O7   H3  single  0.850  0.020  0.980
 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  single  1.321  0.020  1.321
 E5U  O5   H2  single  0.850  0.020  0.980

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  125.18  3.000
 E5U  O7   C1   C2  112.05  3.000
 E5U  O8   C1   C2  122.77  3.000
 E5U  H1   C2   O4  112.40  3.000
 E5U  H1   C2   C3  107.26  3.000
 E5U  O4   C2   C3  107.51  3.000
 E5U  H1   C2   C1  108.78  3.000
 E5U  C3   C2   C1  109.28  3.000
 E5U  O4   C2   C1  111.48  3.000
 E5U  O5   C3   O6  125.32  3.000
 E5U  O5   C3   C2  110.97  3.000
 E5U  O6   C3   C2  123.70  3.000
 E5U  H3   O7   C1  110.46  3.000
 E5U  C41  O4   C2  113.68  3.000
 E5U  H6   C41  H5  108.66  3.000
 E5U  H6   C41  H4  108.25  3.000
 E5U  H5   C41  H4  108.45  3.000
 E5U  H6   C41  O4  107.21  3.000
 E5U  H5   C41  O4  111.55  3.000
 E5U  H4   C41  O4  112.59  3.000
 E5U  H2   O5   C3  110.47  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  CONST_01  H2  O5   C3  C2  180.00   0.0  0
 E5U  CONST_02  H3  O7   C1  C2  180.00   0.0  0
 E5U  Var_01    O6  C3   C2  C1  126.07  30.0  3
 E5U  Var_02    O8  C1   C2  C3  -89.32  30.0  3
 E5U  Var_03    H4  C41  O4  C2  -65.98  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-1  H3  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
 E5U  plan-2  H2  0.020

