# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:17:38 2022
#   Inital geometry file: a 24 line input string
#   Ligand name: acetate
#   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
 ACT  ACT  'acetate                  '  ligand  7  4  .  2016-12-20  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ACT
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
 ACT  C    C  C      0   0.385  50.6323  -7.1466  41.5339
 ACT  O    O  O      0  -0.623  50.8984  -7.3786  42.7319
 ACT  OXT  O  OC    -1  -0.618  51.4443  -7.0878  40.5890
 ACT  CH3  C  CH3    0  -0.780  49.1492  -6.8839  41.2121
 ACT  H1   H  HCH3   0   0.201  48.9411  -6.8660  40.1424
 ACT  H2   H  HCH3   0   0.213  48.5069  -7.6339  41.6777
 ACT  H3   H  HCH3   0   0.221  48.8449  -5.9188  41.6260

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
 ACT  C    O    deloc   1.249  0.020  1.249
 ACT  C    OXT  deloc   1.247  0.020  1.247
 ACT  C    CH3  single  1.540  0.020  1.540
 ACT  CH3  H1   single  0.970  0.020  1.090
 ACT  CH3  H2   single  0.970  0.020  1.090
 ACT  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
 ACT  CH3  C    OXT  117.43  3.000
 ACT  CH3  C    O    115.93  3.000
 ACT  OXT  C    O    126.64  3.000
 ACT  H3   CH3  H2   106.33  3.000
 ACT  H3   CH3  H1   107.69  3.000
 ACT  H2   CH3  H1   108.52  3.000
 ACT  H3   CH3  C    109.84  3.000
 ACT  H2   CH3  C    111.12  3.000
 ACT  H1   CH3  C    113.06  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
 ACT  Var_01  H1  CH3  C  O  -169.61  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
 ACT  plan-1  C    0.020
 ACT  plan-1  O    0.020
 ACT  plan-1  OXT  0.020
 ACT  plan-1  CH3  0.020

