# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:14:18 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: trichloroacetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC(Cl)(Cl)C=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
 CLX  CLX  'trichloroacetaldehyde    '  ligand  7  6  .  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_CLX
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
 CLX  C1   C   CT  0  -0.288   0.0303   0.1142  -0.0224
 CLX  C    C   C1  0   0.247   0.0327   1.3918   0.8262
 CLX  O    O   O   0  -0.302   0.0110   1.3762   2.0167
 CLX  CL1  CL  CL  0   0.023  -1.3953   0.1972  -1.0617
 CLX  CL2  CL  CL  0   0.033  -0.0110  -1.3190   0.9745
 CLX  CL3  CL  CL  0   0.023   1.4981   0.1550  -1.0042
 CLX  H    H   H   0   0.264   0.0564   2.3056   0.2141

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
 CLX  C1  C    single  1.534  0.020  1.534
 CLX  C1  CL1  single  1.766  0.020  1.766
 CLX  C1  CL2  single  1.746  0.020  1.746
 CLX  C1  CL3  single  1.766  0.020  1.766
 CLX  C   O    double  1.191  0.020  1.191
 CLX  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
 CLX  CL3  C1  CL2  110.85  3.000
 CLX  CL3  C1  CL1  110.04  3.000
 CLX  CL2  C1  CL1  110.81  3.000
 CLX  CL3  C1  C    106.68  3.000
 CLX  CL2  C1  C    111.58  3.000
 CLX  CL1  C1  C    106.72  3.000
 CLX  H    C   O    124.58  3.000
 CLX  H    C   C1   112.59  3.000
 CLX  O    C   C1   122.83  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
 CLX  Var_01  CL1  C1  C  O  121.31  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
 CLX  plan-1  C1  0.020
 CLX  plan-1  C   0.020
 CLX  plan-1  O   0.020
 CLX  plan-1  H   0.020

