# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 21:04:46 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 CBM  CBM  'acetic acid              '  ligand  7  4  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CBM
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
 CBM  C1   C  C      0   0.388  -1.6184   0.6519   1.2487
 CBM  C2   C  CH3    0  -0.784  -1.0454   0.2981  -0.1324
 CBM  O1   O  O      0  -0.626  -2.7663   0.2413   1.5139
 CBM  O2   O  OC    -1  -0.630  -0.8946   1.3523   1.9872
 CBM  H21  H  HCH3   0   0.228  -1.1355   1.1606  -0.7987
 CBM  H22  H  HCH3   0   0.215   0.0174   0.0579  -0.0772
 CBM  H23  H  HCH3   0   0.208  -1.5692  -0.5337  -0.6032

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
 CBM  C1  C2   single  1.536  0.020  1.536
 CBM  C1  O1   deloc   1.248  0.020  1.248
 CBM  C1  O2   deloc   1.249  0.020  1.249
 CBM  C2  H21  single  0.970  0.020  1.090
 CBM  C2  H22  single  0.970  0.020  1.090
 CBM  C2  H23  single  0.970  0.020  1.090

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
 CBM  O2   C1  O1   126.30  3.000
 CBM  O2   C1  C2   116.39  3.000
 CBM  O1   C1  C2   117.29  3.000
 CBM  H23  C2  H22  108.79  3.000
 CBM  H23  C2  H21  107.40  3.000
 CBM  H22  C2  H21  106.54  3.000
 CBM  H23  C2  C1   112.63  3.000
 CBM  H22  C2  C1   111.62  3.000
 CBM  H21  C2  C1   109.59  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
 CBM  Var_01  H21  C2  C1  O1  100.99  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
 CBM  plan-1  C1  0.020
 CBM  plan-1  C2  0.020
 CBM  plan-1  O1  0.020
 CBM  plan-1  O2  0.020

