# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:45:09 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  14  8  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.590   0.0445   0.0160  -1.3654
 DXX  OXT  O  OH1   0  -0.691  -0.6993   1.0800  -1.6286
 DXX  O1   O  O     0  -0.282   0.1209  -0.9416  -2.0887
 DXX  CA   C  CH1   0  -0.555   0.7957   0.1758  -0.0624
 DXX  CB   C  CH3   0  -0.702   1.7964  -0.9555   0.1650
 DXX  C    C  C     0   0.617  -0.1852   0.2444   1.0856
 DXX  O    O  O     0  -0.466  -1.3116  -0.1960   1.0602
 DXX  O2   O  OH1   0  -0.652   0.3431   0.8269   2.1441
 DXX  H1   H  HOH1  0   0.464  -1.1762   0.9551  -2.4638
 DXX  HA   H  HCH1  0   0.378   1.3404   1.1250  -0.1024
 DXX  HB1  H  HCH3  0   0.269   1.3053  -1.9253   0.2161
 DXX  HB2  H  HCH3  0   0.258   2.5233  -0.9767  -0.6442
 DXX  HB3  H  HCH3  0   0.283   2.3435  -0.8045   1.0942
 DXX  HO2  H  HOH1  0   0.488  -0.2794   0.8127   2.8891

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  single  1.325  0.020  1.325
 DXX  C1   O1   double  1.203  0.020  1.203
 DXX  C1   CA   single  1.513  0.020  1.513
 DXX  OXT  H1   single  0.850  0.020  0.980
 DXX  CA   CB   single  1.527  0.020  1.527
 DXX  CA   C    single  1.512  0.020  1.512
 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    double  1.210  0.020  1.210
 DXX  C    O2   single  1.319  0.020  1.319
 DXX  O2   HO2  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
 DXX  CA   C1   O1   124.81  3.000
 DXX  CA   C1   OXT  111.42  3.000
 DXX  O1   C1   OXT  123.77  3.000
 DXX  H1   OXT  C1   110.11  3.000
 DXX  HA   CA   C    108.13  3.000
 DXX  HA   CA   CB   108.76  3.000
 DXX  C    CA   CB   110.22  3.000
 DXX  HA   CA   C1   107.89  3.000
 DXX  C    CA   C1   109.68  3.000
 DXX  CB   CA   C1   112.05  3.000
 DXX  HB3  CB   HB2  107.57  3.000
 DXX  HB3  CB   HB1  108.08  3.000
 DXX  HB2  CB   HB1  108.61  3.000
 DXX  HB3  CB   CA   110.70  3.000
 DXX  HB2  CB   CA   109.96  3.000
 DXX  HB1  CB   CA   111.80  3.000
 DXX  O2   C    O    123.42  3.000
 DXX  O2   C    CA   111.70  3.000
 DXX  O    C    CA   124.88  3.000
 DXX  HO2  O2   C    110.65  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  CONST_01  H1   OXT  C1  O1      0.00   0.0  0
 DXX  CONST_02  HO2  O2   C   CA    180.00   0.0  0
 DXX  Var_01    O    C    CA  C1     22.89  30.0  3
 DXX  Var_02    CB   CA   C1  OXT  -172.43  30.0  3
 DXX  Var_03    HB1  CB   CA  C1    -61.00  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-1  H1   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
 DXX  plan-2  HO2  0.020

