# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 14:43:51 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: 1,3-dichloropropan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCC(=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
 CHM  CHM  '1,3-dichloropropan-2-one '  ligand  10  6  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHM
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
 CHM  C1   C   CH2   0  -0.565  -0.9097   0.0552  -1.2446
 CHM  C2   C   C     0   0.415  -0.0535   0.0082   0.0004
 CHM  C3   C   CH2   0  -0.565  -0.8797  -0.0349   1.2660
 CHM  O    O   O     0  -0.343   1.1440   0.0054  -0.0140
 CHM  CL1  CL  CL    0  -0.122   0.0677   0.0600  -2.7217
 CHM  CL3  CL  CL    0  -0.122   0.1332  -0.0449   2.7190
 CHM  H11  H   HCH2  0   0.326  -1.5294   0.9526  -1.2301
 CHM  H12  H   HCH2  0   0.325  -1.5792  -0.8052  -1.2683
 CHM  H31  H   HCH2  0   0.325  -1.5440   0.8290   1.3059
 CHM  H32  H   HCH2  0   0.326  -1.5040  -0.9291   1.2663

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
 CHM  C1  C2   single  1.512  0.020  1.512
 CHM  C1  CL1  single  1.771  0.020  1.771
 CHM  C1  H11  single  0.970  0.020  1.090
 CHM  C1  H12  single  0.970  0.020  1.090
 CHM  C2  C3   single  1.512  0.020  1.512
 CHM  C2  O    double  1.198  0.020  1.198
 CHM  C3  CL3  single  1.771  0.020  1.771
 CHM  C3  H31  single  0.970  0.020  1.090
 CHM  C3  H32  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
 CHM  H12  C1  H11  107.50  3.000
 CHM  H12  C1  CL1  108.83  3.000
 CHM  H11  C1  CL1  108.81  3.000
 CHM  H12  C1  C2   109.94  3.000
 CHM  H11  C1  C2   109.66  3.000
 CHM  CL1  C1  C2   111.98  3.000
 CHM  O    C2  C3   123.81  3.000
 CHM  O    C2  C1   123.81  3.000
 CHM  C3   C2  C1   112.38  3.000
 CHM  H32  C3  H31  107.50  3.000
 CHM  H32  C3  CL3  108.81  3.000
 CHM  H31  C3  CL3  108.84  3.000
 CHM  H32  C3  C2   109.66  3.000
 CHM  H31  C3  C2   109.93  3.000
 CHM  CL3  C3  C2   111.98  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
 CHM  Var_01  CL3  C3  C2  C1  -178.44  30.0  3
 CHM  Var_02  CL1  C1  C2  C3  -178.41  30.0  1

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
 CHM  plan-1  C1  0.020
 CHM  plan-1  C2  0.020
 CHM  plan-1  C3  0.020
 CHM  plan-1  O   0.020

