# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:16:04 2022
#   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
 ACY  ACY  'acetic acid              '  ligand  7  4  .  2011-04-12  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ACY
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
 ACY  C    C  C      0   0.385  -8.7271   8.1428  3.8259
 ACY  O    O  O      0  -0.620  -9.1814   8.4898  4.9352
 ACY  OXT  O  OC    -1  -0.621  -8.4504   6.9808  3.4637
 ACY  CH3  C  CH3    0  -0.780  -8.4369   9.2652  2.8116
 ACY  H1   H  HCH3   0   0.204  -9.0356  10.1574  2.9972
 ACY  H2   H  HCH3   0   0.223  -7.3866   9.5618  2.8864
 ACY  H3   H  HCH3   0   0.208  -8.5992   8.9396  1.7834

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
 ACY  C    O    deloc   1.248  0.020  1.248
 ACY  C    OXT  deloc   1.248  0.020  1.248
 ACY  C    CH3  single  1.540  0.020  1.540
 ACY  CH3  H1   single  0.970  0.020  1.090
 ACY  CH3  H2   single  0.970  0.020  1.090
 ACY  CH3  H3   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
 ACY  CH3  C    OXT  116.46  3.000
 ACY  CH3  C    O    116.83  3.000
 ACY  OXT  C    O    126.68  3.000
 ACY  H3   CH3  H2   106.76  3.000
 ACY  H3   CH3  H1   108.84  3.000
 ACY  H2   CH3  H1   107.08  3.000
 ACY  H3   CH3  C    112.04  3.000
 ACY  H2   CH3  C    109.48  3.000
 ACY  H1   CH3  C    112.38  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
 ACY  Var_01  H1  CH3  C  O  -24.57  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
 ACY  plan-1  C    0.020
 ACY  plan-1  O    0.020
 ACY  plan-1  OXT  0.020
 ACY  plan-1  CH3  0.020

