# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:52:42 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: 1-chloropropan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CCl
#
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
 ATO  ATO  '1-chloropropan-2-one     '  ligand  10  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ATO
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
 ATO  C1   C   CH3   0  -0.772  -0.4815  -0.0025   2.3958
 ATO  C2   C   C     0   0.397   0.1413   0.0173   1.0298
 ATO  C3   C   CH2   0  -0.560  -0.8687   0.0076  -0.0971
 ATO  O4   O   O     0  -0.373   1.3292   0.0407   0.8346
 ATO  CL   CL  CL    0  -0.138  -0.1042   0.0634  -1.6976
 ATO  H13  H   HCH3  0   0.271   0.2794  -0.0341   3.1718
 ATO  H12  H   HCH3  0   0.274  -1.1007   0.8855   2.5369
 ATO  H11  H   HCH3  0   0.271  -1.1412  -0.8655   2.5020
 ATO  H32  H   HCH2  0   0.316  -1.4794  -0.8935  -0.0332
 ATO  H31  H   HCH2  0   0.315  -1.5379   0.8628   0.0007

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
 ATO  C1  C2   single  1.501  0.020  1.501
 ATO  C1  H13  single  0.970  0.020  1.090
 ATO  C1  H12  single  0.970  0.020  1.090
 ATO  C1  H11  single  0.970  0.020  1.090
 ATO  C2  C3   single  1.513  0.020  1.513
 ATO  C2  O4   double  1.204  0.020  1.204
 ATO  C3  CL   single  1.775  0.020  1.775
 ATO  C3  H32  single  0.970  0.020  1.090
 ATO  C3  H31  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
 ATO  H11  C1  H12  106.72  3.000
 ATO  H11  C1  H13  109.31  3.000
 ATO  H12  C1  H13  109.17  3.000
 ATO  H11  C1  C2   110.47  3.000
 ATO  H12  C1  C2   110.01  3.000
 ATO  H13  C1  C2   111.07  3.000
 ATO  O4   C2  C3   122.54  3.000
 ATO  O4   C2  C1   123.85  3.000
 ATO  C3   C2  C1   113.61  3.000
 ATO  H31  C3  H32  107.41  3.000
 ATO  H31  C3  CL   108.70  3.000
 ATO  H32  C3  CL   108.67  3.000
 ATO  H31  C3  C2   109.74  3.000
 ATO  H32  C3  C2   109.60  3.000
 ATO  CL   C3  C2   112.57  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
 ATO  Var_01  CL   C3  C2  C1  178.88  30.0  3
 ATO  Var_02  H13  C1  C2  C3  177.78  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
 ATO  plan-1  C1  0.020
 ATO  plan-1  C2  0.020
 ATO  plan-1  C3  0.020
 ATO  plan-1  O4  0.020

