# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:45:52 2022
#   Inital geometry file: a 23 line input string
#   Ligand name: 1,2-dichloroethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCCl
#
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
 DCE  DCE  '1,2-dichloroethane       '  ligand  8  4  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DCE
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
 DCE  CL1  CL  CL    0  -0.159  26.9310  41.0591  19.6887
 DCE  C1   C   CH2   0  -0.442  28.2838  39.9861  20.1682
 DCE  C2   C   CH2   0  -0.442  28.3281  38.7386  19.3311
 DCE  CL2  CL  CL    0  -0.158  26.8605  37.7368  19.5613
 DCE  H11  H   HCH2  0   0.303  29.2088  40.5438  20.0283
 DCE  H12  H   HCH2  0   0.297  28.1665  39.7580  21.2250
 DCE  H21  H   HCH2  0   0.297  28.4102  38.9663  18.2711
 DCE  H22  H   HCH2  0   0.303  29.1849  38.1374  19.6314

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
 DCE  CL1  C1   single  1.792  0.020  1.792
 DCE  C1   C2   single  1.503  0.020  1.503
 DCE  C1   H11  single  0.970  0.020  1.090
 DCE  C1   H12  single  0.970  0.020  1.090
 DCE  C2   CL2  single  1.792  0.020  1.792
 DCE  C2   H21  single  0.970  0.020  1.090
 DCE  C2   H22  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
 DCE  H12  C1  H11  108.90  3.000
 DCE  H12  C1  C2   111.73  3.000
 DCE  H11  C1  C2   109.17  3.000
 DCE  H12  C1  CL1  107.71  3.000
 DCE  H11  C1  CL1  107.47  3.000
 DCE  C2   C1  CL1  111.73  3.000
 DCE  H22  C2  H21  108.97  3.000
 DCE  H22  C2  CL2  107.48  3.000
 DCE  H21  C2  CL2  107.71  3.000
 DCE  H22  C2  C1   109.14  3.000
 DCE  H21  C2  C1   111.80  3.000
 DCE  CL2  C2  C1   111.62  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
 DCE  Var_01  CL2  C2  C1  CL1  -63.48  30.0  3

