# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 12:33:05 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 MLA  MLA  'propanedioic acid        '  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_MLA
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
 MLA  C1    C  C      0   0.391  -0.0968   0.1210   1.2604
 MLA  O1A   O  OC    -1  -0.632  -0.1826  -0.7933   2.1062
 MLA  O1B   O  O      0  -0.634   0.6468   1.1233   1.3373
 MLA  C2    C  CH2    0  -0.659  -0.9647   0.0310  -0.0016
 MLA  C3    C  C      0   0.385  -0.0800  -0.1402  -1.2483
 MLA  O3A   O  O      0  -0.634   0.7663  -1.0582  -1.1953
 MLA  O3B   O  OC    -1  -0.602  -0.2736   0.6240  -2.2162
 MLA  HC21  H  HCH2   0   0.194  -1.6484  -0.8217   0.0602
 MLA  HC22  H  HCH2   0   0.190  -1.5780   0.9320  -0.0916

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
 MLA  C1  O1A   deloc   1.248  0.020  1.248
 MLA  C1  O1B   deloc   1.250  0.020  1.250
 MLA  C1  C2    single  1.534  0.020  1.534
 MLA  C2  C3    single  1.538  0.020  1.538
 MLA  C2  HC21  single  0.970  0.020  1.090
 MLA  C2  HC22  single  0.970  0.020  1.090
 MLA  C3  O3A   deloc   1.250  0.020  1.250
 MLA  C3  O3B   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
 MLA  C2    C1  O1B   115.72  3.000
 MLA  C2    C1  O1A   118.39  3.000
 MLA  O1B   C1  O1A   125.89  3.000
 MLA  HC22  C2  HC21  107.22  3.000
 MLA  HC22  C2  C3    110.34  3.000
 MLA  HC21  C2  C3    108.56  3.000
 MLA  HC22  C2  C1    109.67  3.000
 MLA  HC21  C2  C1    110.64  3.000
 MLA  C3    C2  C1    110.36  3.000
 MLA  O3B   C3  O3A   125.99  3.000
 MLA  O3B   C3  C2    118.10  3.000
 MLA  O3A   C3  C2    115.90  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
 MLA  Var_01  O3A  C3  C2  C1     51.34  30.0  3
 MLA  Var_02  C3   C2  C1  O1A  -114.48  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
 MLA  plan-1  C1   0.020
 MLA  plan-1  O1A  0.020
 MLA  plan-1  O1B  0.020
 MLA  plan-1  C2   0.020
 MLA  plan-2  C2   0.020
 MLA  plan-2  C3   0.020
 MLA  plan-2  O3A  0.020
 MLA  plan-2  O3B  0.020

