# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:38:52 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 1,2,3-trichloropropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCC(Cl)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
 3KP  3KP  '1,2,3-trichloropropane   '  ligand  11  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3KP
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
 3KP  CL   CL  CL    0  -0.127  -0.0197  -1.4602  -0.1707
 3KP  C1   C   CH1   0  -0.270   0.0128   0.3048   0.1484
 3KP  CL1  CL  CL    0  -0.138  -2.7124   0.3493   0.2985
 3KP  C2   C   CH2   0  -0.435   1.2616   0.9166  -0.4484
 3KP  CL2  CL  CL    0  -0.138   2.7371   0.2482   0.3044
 3KP  C3   C   CH2   0  -0.435  -1.2114   0.9624  -0.4509
 3KP  H1   H   HCH1  0   0.323   0.0143   0.4305   1.2306
 3KP  H2   H   HCH2  0   0.303   1.3219   0.7396  -1.5202
 3KP  H2A  H   HCH2  0   0.307   1.2633   1.9900  -0.2657
 3KP  H3   H   HCH2  0   0.307  -1.1731   2.0351  -0.2684
 3KP  H3A  H   HCH2  0   0.303  -1.2758   0.7875  -1.5229

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
 3KP  CL   C1   single  1.794  0.020  1.794
 3KP  C1   C2   single  1.513  0.020  1.513
 3KP  C1   C3   single  1.513  0.020  1.513
 3KP  CL1  C3   single  1.786  0.020  1.786
 3KP  C2   CL2  single  1.786  0.020  1.786
 3KP  C1   H1   single  0.970  0.020  1.090
 3KP  C2   H2   single  0.970  0.020  1.090
 3KP  C2   H2A  single  0.970  0.020  1.090
 3KP  C3   H3   single  0.970  0.020  1.090
 3KP  C3   H3A  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
 3KP  H1   C1  C3   110.15  3.000
 3KP  H1   C1  C2   110.12  3.000
 3KP  C3   C1  C2   109.62  3.000
 3KP  H1   C1  CL   106.87  3.000
 3KP  C3   C1  CL   110.02  3.000
 3KP  C2   C1  CL   110.03  3.000
 3KP  H2A  C2  H2   109.00  3.000
 3KP  H2A  C2  CL2  107.27  3.000
 3KP  H2   C2  CL2  107.97  3.000
 3KP  H2A  C2  C1   109.49  3.000
 3KP  H2   C2  C1   111.62  3.000
 3KP  CL2  C2  C1   111.36  3.000
 3KP  H3A  C3  H3   109.00  3.000
 3KP  H3A  C3  CL1  107.97  3.000
 3KP  H3   C3  CL1  107.30  3.000
 3KP  H3A  C3  C1   111.61  3.000
 3KP  H3   C3  C1   109.47  3.000
 3KP  CL1  C3  C1   111.38  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
 3KP  Var_01  CL2  C2  C1  CL  -62.58  30.0  3
 3KP  Var_02  CL1  C3  C1  CL   62.57  30.0  3

