# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 01:10:05 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  11  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 PERFECT
;

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   0.563   0.0458   0.0230   1.2486
 MLA  O1A   O  OH1   0  -0.594  -0.7816   0.0321   2.2888
 MLA  O1B   O  O     0  -0.421   1.2419   0.0120   1.3550
 MLA  C2    C  CH2   0  -0.725  -0.7524   0.0259  -0.0288
 MLA  C3    C  C     0   0.563   0.0277   0.0361  -1.3175
 MLA  O3A   O  O     0  -0.422   1.2213   0.0793  -1.4420
 MLA  O3B   O  OH1   0  -0.594  -0.8146  -0.0042  -2.3450
 MLA  H1A   H  HOH1  0   0.483  -0.2737   0.0264   3.1142
 MLA  HC21  H  HCH2  0   0.332  -1.4194  -0.8418  -0.0273
 MLA  HC22  H  HCH2  0   0.333  -1.4224   0.8916  -0.0213
 MLA  H3B   H  HOH1  0   0.483  -0.3198   0.0111  -3.1781

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   single  1.329  0.020  1.329
 MLA  C1   O1B   double  1.201  0.020  1.201
 MLA  C1   C2    single  1.506  0.020  1.506
 MLA  O1A  H1A   single  0.850  0.020  0.980
 MLA  C2   C3    single  1.506  0.020  1.506
 MLA  C2   HC21  single  0.970  0.020  1.090
 MLA  C2   HC22  single  0.970  0.020  1.090
 MLA  C3   O3A   double  1.201  0.020  1.201
 MLA  C3   O3B   single  1.329  0.020  1.329
 MLA  O3B  H3B   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
 MLA  C2    C1   O1B   127.08  3.000
 MLA  C2    C1   O1A   109.50  3.000
 MLA  O1B   C1   O1A   123.42  3.000
 MLA  H1A   O1A  C1    109.89  3.000
 MLA  HC22  C2   HC21  104.71  3.000
 MLA  HC22  C2   C3    108.51  3.000
 MLA  HC21  C2   C3    108.79  3.000
 MLA  HC22  C2   C1    108.67  3.000
 MLA  HC21  C2   C1    108.67  3.000
 MLA  C3    C2   C1    116.81  3.000
 MLA  O3B   C3   O3A   123.42  3.000
 MLA  O3B   C3   C2    109.45  3.000
 MLA  O3A   C3   C2    127.13  3.000
 MLA  H3B   O3B  C3    109.91  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  CONST_01  H1A  O1A  C1  O1B    0.00   0.0  0
 MLA  CONST_02  H3B  O3B  C3  C2   180.00   0.0  0
 MLA  Var_01    O3A  C3   C2  C1    -2.22  30.0  3
 MLA  Var_02    C3   C2   C1  O1A  179.17  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-1  H1A  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
 MLA  plan-2  H3B  0.020

