# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:12:48 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: methylpropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C(O)=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
 DXX  DXX  'methylpropanedioic acid  '  ligand  12  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DXX
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
 DXX  C1   C  C      0   0.420  -0.1355   0.2335  -1.3712
 DXX  OXT  O  OC     0  -0.810   0.4129   0.8352  -2.3257
 DXX  O1   O  O     -1  -0.462  -1.1700  -0.4510  -1.4570
 DXX  CA   C  CH1    0  -0.555   0.6099   0.3536  -0.0252
 DXX  CB   C  CH3    0  -0.680   1.7426  -0.6851  -0.0073
 DXX  C    C  C      0   0.376  -0.1692   0.2173   1.2970
 DXX  O    O  O      0  -0.376  -1.0374  -0.6683   1.4073
 DXX  O2   O  OC    -1  -0.883   0.1578   1.0294   2.1951
 DXX  HA   H  HCH1   0   0.273   1.0903   1.3370  -0.0240
 DXX  HB1  H  HCH3   0   0.265   1.3432  -1.7004   0.0375
 DXX  HB2  H  HCH3   0   0.200   2.3592  -0.6073  -0.9044
 DXX  HB3  H  HCH3   0   0.233   2.3963  -0.5431   0.8552

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
 DXX  C1  OXT  deloc   1.255  0.020  1.255
 DXX  C1  O1   deloc   1.243  0.020  1.243
 DXX  C1  CA   single  1.543  0.020  1.543
 DXX  CA  CB   single  1.537  0.020  1.537
 DXX  CA  C    single  1.541  0.020  1.541
 DXX  CA  HA   single  0.970  0.020  1.090
 DXX  CB  HB1  single  0.970  0.020  1.090
 DXX  CB  HB2  single  0.970  0.020  1.090
 DXX  CB  HB3  single  0.970  0.020  1.090
 DXX  C   O    deloc   1.245  0.020  1.245
 DXX  C   O2   deloc   1.254  0.020  1.254

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
 DXX  CA   C1  O1   120.32  3.000
 DXX  CA   C1  OXT  114.53  3.000
 DXX  O1   C1  OXT  125.11  3.000
 DXX  HA   CA  C    107.49  3.000
 DXX  HA   CA  CB   106.48  3.000
 DXX  C    CA  CB   107.63  3.000
 DXX  HA   CA  C1   106.44  3.000
 DXX  C    CA  C1   119.83  3.000
 DXX  CB   CA  C1   108.27  3.000
 DXX  HB3  CB  HB2  107.58  3.000
 DXX  HB3  CB  HB1  107.91  3.000
 DXX  HB2  CB  HB1  107.85  3.000
 DXX  HB3  CB  CA   111.26  3.000
 DXX  HB2  CB  CA   111.02  3.000
 DXX  HB1  CB  CA   111.06  3.000
 DXX  O2   C   O    125.38  3.000
 DXX  O2   C   CA   115.17  3.000
 DXX  O    C   CA   119.44  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
 DXX  Var_01  O    C   CA  C1    42.23  30.0  3
 DXX  Var_02  CB   CA  C1  OXT  -82.06  30.0  3
 DXX  Var_03  HB1  CB  CA  C1   -68.42  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
 DXX  plan-1  C1   0.020
 DXX  plan-1  OXT  0.020
 DXX  plan-1  O1   0.020
 DXX  plan-1  CA   0.020
 DXX  plan-2  CA   0.020
 DXX  plan-2  C    0.020
 DXX  plan-2  O    0.020
 DXX  plan-2  O2   0.020

