# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:16:06 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)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
 ALQ  ALQ  '2-methylpropanoic acid   '  ligand  13  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALQ
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
 ALQ  CM   C  CH3    0  -0.649   1.2001   1.4051   0.4204
 ALQ  CA   C  CH1    0  -0.357   0.6944   0.2059  -0.3830
 ALQ  CB   C  CH3    0  -0.639   1.6074  -0.9966  -0.1961
 ALQ  C    C  C      0   0.414  -0.7852  -0.0760  -0.0442
 ALQ  O    O  O      0  -0.607  -1.0805  -1.1989   0.4117
 ALQ  OXT  O  OC    -1  -0.630  -1.5826   0.8635  -0.2539
 ALQ  HM1  H  HCH3   0   0.212   2.2319   1.6478   0.1578
 ALQ  HM2  H  HCH3   0   0.220   0.5903   2.2896   0.2400
 ALQ  HM3  H  HCH3   0   0.207   1.1774   1.1975   1.4936
 ALQ  HA   H  HCH1   0   0.209   0.7255   0.4925  -1.4420
 ALQ  HB1  H  HCH3   0   0.204   1.6403  -1.3159   0.8472
 ALQ  HB2  H  HCH3   0   0.214   1.2807  -1.8516  -0.7886
 ALQ  HB3  H  HCH3   0   0.202   2.6295  -0.7577  -0.4991

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
 ALQ  CM  CA   single  1.529  0.020  1.529
 ALQ  CM  HM1  single  0.970  0.020  1.090
 ALQ  CM  HM2  single  0.970  0.020  1.090
 ALQ  CM  HM3  single  0.970  0.020  1.090
 ALQ  CA  CB   single  1.521  0.020  1.521
 ALQ  CA  C    single  1.544  0.020  1.544
 ALQ  CA  HA   single  0.970  0.020  1.090
 ALQ  CB  HB1  single  0.970  0.020  1.090
 ALQ  CB  HB2  single  0.970  0.020  1.090
 ALQ  CB  HB3  single  0.970  0.020  1.090
 ALQ  C   O    deloc   1.247  0.020  1.247
 ALQ  C   OXT  deloc   1.250  0.020  1.250

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
 ALQ  HM3  CM  HM2  107.77  3.000
 ALQ  HM3  CM  HM1  107.33  3.000
 ALQ  HM2  CM  HM1  107.97  3.000
 ALQ  HM3  CM  CA   111.09  3.000
 ALQ  HM2  CM  CA   111.38  3.000
 ALQ  HM1  CM  CA   111.12  3.000
 ALQ  HA   CA  C    106.65  3.000
 ALQ  HA   CA  CB   107.94  3.000
 ALQ  C    CA  CB   113.82  3.000
 ALQ  HA   CA  CM   107.02  3.000
 ALQ  C    CA  CM   110.17  3.000
 ALQ  CB   CA  CM   110.90  3.000
 ALQ  HB3  CB  HB2  107.52  3.000
 ALQ  HB3  CB  HB1  107.51  3.000
 ALQ  HB2  CB  HB1  107.40  3.000
 ALQ  HB3  CB  CA   110.77  3.000
 ALQ  HB2  CB  CA   111.91  3.000
 ALQ  HB1  CB  CA   111.52  3.000
 ALQ  OXT  C   O    125.94  3.000
 ALQ  OXT  C   CA   115.93  3.000
 ALQ  O    C   CA   118.13  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
 ALQ  Var_01  O    C   CA  CM  -121.26  30.0  3
 ALQ  Var_02  HB1  CB  CA  CM    61.59  30.0  3
 ALQ  Var_03  HM1  CM  CA  CB    55.76  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
 ALQ  plan-1  CA   0.020
 ALQ  plan-1  C    0.020
 ALQ  plan-1  O    0.020
 ALQ  plan-1  OXT  0.020

