# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:33:50 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  14  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 PERFECT
;

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  -0.654   1.1625   1.3935   0.4630
 ALQ  CA   C  CH1   0  -0.372   0.6962   0.1818  -0.3535
 ALQ  CB   C  CH3   0  -0.650   1.6266  -1.0064  -0.1660
 ALQ  C    C  C     0   0.559  -0.7266  -0.1657   0.0138
 ALQ  O    O  O     0  -0.444  -1.0675  -1.1438   0.6320
 ALQ  OXT  O  OH1   0  -0.597  -1.5897   0.7543  -0.4094
 ALQ  HM1  H  HCH3  0   0.243   2.1893   1.6402   0.1928
 ALQ  HM2  H  HCH3  0   0.242   0.5491   2.2746   0.2796
 ALQ  HM3  H  HCH3  0   0.231   1.1425   1.1793   1.5328
 ALQ  HA   H  HCH1  0   0.269   0.6968   0.4704  -1.4093
 ALQ  HB1  H  HCH3  0   0.226   1.6892  -1.3067   0.8803
 ALQ  HB2  H  HCH3  0   0.236   1.3051  -1.8714  -0.7462
 ALQ  HB3  H  HCH3  0   0.235   2.6310  -0.7416  -0.4965
 ALQ  HXT  H  HOH1  0   0.477  -2.4876   0.5162  -0.1345

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  1.534  0.020  1.534
 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  1.510  0.020  1.510
 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    double  1.206  0.020  1.206
 ALQ  C    OXT  single  1.330  0.020  1.330
 ALQ  OXT  HXT  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
 ALQ  HM3  CM   HM2  108.27  3.000
 ALQ  HM3  CM   HM1  107.74  3.000
 ALQ  HM2  CM   HM1  107.80  3.000
 ALQ  HM3  CM   CA   111.17  3.000
 ALQ  HM2  CM   CA   112.23  3.000
 ALQ  HM1  CM   CA   109.47  3.000
 ALQ  HA   CA   C    107.21  3.000
 ALQ  HA   CA   CB   108.94  3.000
 ALQ  C    CA   CB   111.52  3.000
 ALQ  HA   CA   CM   107.76  3.000
 ALQ  C    CA   CM   109.80  3.000
 ALQ  CB   CA   CM   111.44  3.000
 ALQ  HB3  CB   HB2  107.65  3.000
 ALQ  HB3  CB   HB1  107.76  3.000
 ALQ  HB2  CB   HB1  108.01  3.000
 ALQ  HB3  CB   CA   109.67  3.000
 ALQ  HB2  CB   CA   111.95  3.000
 ALQ  HB1  CB   CA   111.63  3.000
 ALQ  OXT  C    O    122.71  3.000
 ALQ  OXT  C    CA   112.01  3.000
 ALQ  O    C    CA   125.27  3.000
 ALQ  HXT  OXT  C    109.94  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  CONST_01  HXT  OXT  C   CA   180.00   0.0  0
 ALQ  Var_01    O    C    CA  CM  -109.63  30.0  3
 ALQ  Var_02    HB1  CB   CA  CM    59.01  30.0  3
 ALQ  Var_03    HM1  CM   CA  CB    55.99  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
 ALQ  plan-1  HXT  0.020

