# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:01:43 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC=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
 ACU  ACU  'acetaldehyde             '  ligand  7  3  .  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_ACU
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
 ACU  CA   C  CH3   0  -0.767   1.2369  -0.1815   0.0024
 ACU  C    C  C1    0   0.160  -0.1282   0.4346   0.0550
 ACU  O    O  O     0  -0.388  -1.1529  -0.2025   0.0727
 ACU  HA   H  HCH3  0   0.274   1.4011  -0.7990   0.8879
 ACU  HA1  H  HCH3  0   0.273   1.3216  -0.8371  -0.8660
 ACU  HA2  H  HCH3  0   0.250   2.0159   0.5758  -0.0460
 ACU  H    H  H     0   0.197  -0.1575   1.5377   0.0808

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
 ACU  CA  C    single  1.499  0.020  1.499
 ACU  CA  HA   single  0.970  0.020  1.090
 ACU  CA  HA1  single  0.970  0.020  1.090
 ACU  CA  HA2  single  0.970  0.020  1.090
 ACU  C   O    double  1.207  0.020  1.207
 ACU  C   H    single  0.930  0.020  1.080

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
 ACU  HA2  CA  HA1  109.10  3.000
 ACU  HA2  CA  HA   108.79  3.000
 ACU  HA1  CA  HA   107.09  3.000
 ACU  HA2  CA  C    111.58  3.000
 ACU  HA1  CA  C    110.22  3.000
 ACU  HA   CA  C    109.94  3.000
 ACU  H    C   O    120.31  3.000
 ACU  H    C   CA   115.84  3.000
 ACU  O    C   CA   123.85  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
 ACU  Var_01  HA  CA  C  O  -61.49  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
 ACU  plan-1  CA  0.020
 ACU  plan-1  C   0.020
 ACU  plan-1  O   0.020
 ACU  plan-1  H   0.020

