# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:32:18 2021
#   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  10  8  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.457  24.5365  43.6287  27.4446
 MAK  O1   O  O     0  -0.249  24.7694  42.6508  28.0927
 MAK  O2   O  OH1   0  -0.704  25.4392  44.2104  26.6885
 MAK  C2   C  C     0   0.148  23.1792  44.3481  27.4543
 MAK  O3   O  O     0  -0.183  23.0719  45.4248  26.9424
 MAK  C3   C  C     0   0.486  21.9916  43.6751  28.1445
 MAK  O4   O  O     0  -0.330  21.9164  42.4933  28.3226
 MAK  O5   O  OH1   0  -0.577  21.0924  44.5757  28.4633
 MAK  HO2  H  HOH1  0   0.464  25.0954  45.0049  26.2501
 MAK  HO5  H  HOH1  0   0.488  20.3228  44.1575  28.8815

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   double  1.196  0.020  1.196
 MAK  C1  O2   single  1.313  0.020  1.313
 MAK  C1  C2   single  1.536  0.020  1.536
 MAK  O2  HO2  single  0.850  0.020  0.980
 MAK  C2  O3   double  1.197  0.020  1.197
 MAK  C2  C3   single  1.530  0.020  1.530
 MAK  C3  O4   double  1.197  0.020  1.197
 MAK  C3  O5   single  1.312  0.020  1.312
 MAK  O5  HO5  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
 MAK  C2   C1  O2  113.80  3.000
 MAK  C2   C1  O1  123.47  3.000
 MAK  O2   C1  O1  122.70  3.000
 MAK  HO2  O2  C1  112.28  3.000
 MAK  C3   C2  O3  121.27  3.000
 MAK  C3   C2  C1  118.87  3.000
 MAK  O3   C2  C1  119.85  3.000
 MAK  O5   C3  O4  126.75  3.000
 MAK  O5   C3  C2  109.86  3.000
 MAK  O4   C3  C2  123.37  3.000
 MAK  HO5  O5  C3  110.63  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  CONST_01  HO2  O2  C1  O1  180.00   0.0  0
 MAK  CONST_02  HO5  O5  C3  C2  180.00   0.0  0
 MAK  Var_01    O4   C3  C2  C1  -23.38  30.0  2
 MAK  Var_02    O3   C2  C1  O1  168.95  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-2  HO2  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
 MAK  plan-3  HO5  0.020

