# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 12:59:07 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: propanedioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-]C(=O)CC([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
 MLI  MLI  'propanedioate            '  ligand  9  7  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MLI
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
 MLI  C1   C  CH2    0  -0.767   0.0096   0.9138   0.1064
 MLI  C2   C  C      0   0.344   1.3008   0.0982   0.0659
 MLI  C3   C  C      0   0.359  -1.2471   0.0762  -0.2098
 MLI  O6   O  O      0  -0.715   1.5588  -0.5871   1.0805
 MLI  O7   O  OC    -1  -0.486   1.9818   0.1368  -0.9811
 MLI  O8   O  O      0  -0.584  -1.0920  -0.9784  -0.8574
 MLI  O9   O  OC    -1  -0.626  -2.3344   0.5389   0.1931
 MLI  H11  H  HCH2   0   0.260  -0.1200   1.3780   1.0880
 MLI  H12  H  HCH2   0   0.215   0.0449   1.7314  -0.6233

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
 MLI  C1  C2   single  1.528  0.020  1.528
 MLI  C1  C3   single  1.543  0.020  1.543
 MLI  C1  H11  single  0.970  0.020  1.090
 MLI  C1  H12  single  0.970  0.020  1.090
 MLI  C2  O6   deloc   1.251  0.020  1.251
 MLI  C2  O7   deloc   1.250  0.020  1.250
 MLI  C3  O8   deloc   1.247  0.020  1.247
 MLI  C3  O9   deloc   1.248  0.020  1.248

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
 MLI  H12  C1  H11  106.54  3.000
 MLI  H12  C1  C3   107.13  3.000
 MLI  H11  C1  C3   108.53  3.000
 MLI  H12  C1  C2   110.69  3.000
 MLI  H11  C1  C2   110.53  3.000
 MLI  C3   C1  C2   113.15  3.000
 MLI  O7   C2  O6   125.73  3.000
 MLI  O7   C2  C1   117.79  3.000
 MLI  O6   C2  C1   116.43  3.000
 MLI  O9   C3  O8   126.10  3.000
 MLI  O9   C3  C1   116.23  3.000
 MLI  O8   C3  C1   117.65  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
 MLI  Var_01  O8  C3  C1  C2  -22.45  30.0  3
 MLI  Var_02  O6  C2  C1  C3  -80.34  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
 MLI  plan-1  C1  0.020
 MLI  plan-1  C2  0.020
 MLI  plan-1  O6  0.020
 MLI  plan-1  O7  0.020
 MLI  plan-2  C1  0.020
 MLI  plan-2  C3  0.020
 MLI  plan-2  O8  0.020
 MLI  plan-2  O9  0.020

