# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 11:17:42 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 1,3-dichloropropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCCCl
#
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
 0CL  0CL  '1,3-dichloropropane      '  ligand  11  5  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0CL
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
 0CL  CL1  CL  CL    0  -0.169  -2.7336   0.2123   0.0384
 0CL  C2   C   CH2   0  -0.453  -1.2284  -0.7720  -0.0032
 0CL  C3   C   CH2   0  -0.421  -0.0061   0.1256   0.0109
 0CL  C4   C   CH2   0  -0.453   1.2480  -0.7267  -0.0147
 0CL  CL5  CL  CL    0  -0.169   2.7161   0.3131  -0.0101
 0CL  H2   H   HCH2  0   0.286  -1.2559  -1.4296   0.8633
 0CL  H2A  H   HCH2  0   0.287  -1.2723  -1.3798  -0.9048
 0CL  H3   H   HCH2  0   0.259  -0.0225   0.7870  -0.8563
 0CL  H3A  H   HCH2  0   0.259  -0.0128   0.7462   0.9079
 0CL  H4   H   HCH2  0   0.287   1.3146  -1.3721   0.8585
 0CL  H4A  H   HCH2  0   0.286   1.2992  -1.3435  -0.9098

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
 0CL  C2  CL1  single  1.799  0.020  1.799
 0CL  C3  C2   single  1.516  0.020  1.516
 0CL  C2  H2   single  0.970  0.020  1.090
 0CL  C2  H2A  single  0.970  0.020  1.090
 0CL  C4  C3   single  1.517  0.020  1.517
 0CL  C3  H3   single  0.970  0.020  1.090
 0CL  C3  H3A  single  0.970  0.020  1.090
 0CL  C4  CL5  single  1.799  0.020  1.799
 0CL  C4  H4   single  0.970  0.020  1.090
 0CL  C4  H4A  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
 0CL  H2A  C2  H2   108.73  3.000
 0CL  H2A  C2  C3   111.76  3.000
 0CL  H2   C2  C3   111.76  3.000
 0CL  H2A  C2  CL1  106.92  3.000
 0CL  H2   C2  CL1  106.93  3.000
 0CL  C3   C2  CL1  110.51  3.000
 0CL  H3A  C3  H3   107.98  3.000
 0CL  H3A  C3  C4   109.80  3.000
 0CL  H3   C3  C4   109.86  3.000
 0CL  H3A  C3  C2   109.84  3.000
 0CL  H3   C3  C2   109.84  3.000
 0CL  C4   C3  C2   109.50  3.000
 0CL  H4A  C4  H4   108.73  3.000
 0CL  H4A  C4  CL5  106.94  3.000
 0CL  H4   C4  CL5  106.91  3.000
 0CL  H4A  C4  C3   111.80  3.000
 0CL  H4   C4  C3   111.74  3.000
 0CL  CL5  C4  C3   110.49  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
 0CL  Var_01  C4   C3  C2  CL1  179.60  30.0  3
 0CL  Var_02  CL5  C4  C3  C2   179.61  30.0  3

