# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:06:25 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: oxopropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=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
 MAK  MAK  'oxopropanedioic acid     '  ligand  8  8  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAK
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
 MAK  C1  C  C    0   0.335   0.1843   0.0576   1.2835
 MAK  O1  O  O    0  -0.596   1.0597   0.9401   1.2182
 MAK  O2  O  OC  -1  -0.595  -0.1110  -0.6787   2.2371
 MAK  C2  C  C    0   0.149  -0.6385  -0.0741  -0.0007
 MAK  O3  O  O    0  -0.432  -1.8515  -0.1318   0.0113
 MAK  C3  C  C    0   0.337   0.1662  -0.1312  -1.2964
 MAK  O4  O  O    0  -0.600   1.0189  -1.0382  -1.3014
 MAK  O5  O  OC  -1  -0.597  -0.1169   0.6785  -2.1927

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
 MAK  C1  O1  deloc   1.245  0.020  1.245
 MAK  C1  O2  deloc   1.240  0.020  1.240
 MAK  C1  C2  single  1.531  0.020  1.531
 MAK  C2  O3  double  1.214  0.020  1.214
 MAK  C2  C3  single  1.526  0.020  1.526
 MAK  C3  O4  deloc   1.245  0.020  1.245
 MAK  C3  O5  deloc   1.241  0.020  1.241

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
 MAK  C2  C1  O2  117.76  3.000
 MAK  C2  C1  O1  113.27  3.000
 MAK  O2  C1  O1  128.95  3.000
 MAK  C3  C2  O3  122.22  3.000
 MAK  C3  C2  C1  115.59  3.000
 MAK  O3  C2  C1  122.19  3.000
 MAK  O5  C3  O4  128.97  3.000
 MAK  O5  C3  C2  117.94  3.000
 MAK  O4  C3  C2  113.07  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
 MAK  Var_01  O4  C3  C2  C1    55.38  30.0  2
 MAK  Var_02  O3  C2  C1  O1  -132.60  30.0  2

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
 MAK  plan-1  C1  0.020
 MAK  plan-1  C2  0.020
 MAK  plan-1  O3  0.020
 MAK  plan-1  C3  0.020
 MAK  plan-2  C1  0.020
 MAK  plan-2  O1  0.020
 MAK  plan-2  O2  0.020
 MAK  plan-2  C2  0.020
 MAK  plan-3  C2  0.020
 MAK  plan-3  C3  0.020
 MAK  plan-3  O4  0.020
 MAK  plan-3  O5  0.020

