# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 18:03:25 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: (2S)-1,2-dichloropropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](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
 CP2  CP2  '(2S)-1,2-dichloropropane '  ligand  11  5  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CP2
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
 CP2  CL1   CL  CL    0  -0.155   0.0424  -0.1256  -1.9468
 CP2  C2    C   CH2   0  -0.424  -0.9676   0.3503  -0.5468
 CP2  C3    C   CH1   0  -0.268  -0.5602  -0.3664   0.7179
 CP2  C4    C   CH3   0  -0.643  -1.4729  -0.0011   1.8695
 CP2  CL5   CL  CL    0  -0.159   1.1424   0.0709   1.1388
 CP2  HC21  H   HCH2  0   0.300  -1.9970   0.0900  -0.7891
 CP2  HC22  H   HCH2  0   0.293  -0.8917   1.4302  -0.4352
 CP2  HC31  H   HCH1  0   0.304  -0.5591  -1.4433   0.5549
 CP2  HC41  H   HCH3  0   0.261  -1.1694  -0.5151   2.7796
 CP2  HC42  H   HCH3  0   0.244  -1.4654   1.0723   2.0570
 CP2  HC43  H   HCH3  0   0.249  -2.4951  -0.3032   1.6379

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
 CP2  CL1  C2    single  1.791  0.020  1.791
 CP2  C2   C3    single  1.510  0.020  1.510
 CP2  C2   HC21  single  0.970  0.020  1.090
 CP2  C2   HC22  single  0.970  0.020  1.090
 CP2  C3   C4    single  1.514  0.020  1.514
 CP2  C3   CL5   single  1.807  0.020  1.807
 CP2  C3   HC31  single  0.970  0.020  1.090
 CP2  C4   HC41  single  0.970  0.020  1.090
 CP2  C4   HC42  single  0.970  0.020  1.090
 CP2  C4   HC43  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
 CP2  HC22  C2  HC21  109.02  3.000
 CP2  HC22  C2  C3    111.49  3.000
 CP2  HC21  C2  C3    109.15  3.000
 CP2  HC22  C2  CL1   107.73  3.000
 CP2  HC21  C2  CL1   107.19  3.000
 CP2  C3    C2  CL1   112.12  3.000
 CP2  HC31  C3  CL5   105.85  3.000
 CP2  HC31  C3  C4    110.67  3.000
 CP2  CL5   C3  C4    109.41  3.000
 CP2  HC31  C3  C2    110.14  3.000
 CP2  CL5   C3  C2    109.54  3.000
 CP2  C4    C3  C2    111.09  3.000
 CP2  HC43  C4  HC42  108.42  3.000
 CP2  HC43  C4  HC41  107.94  3.000
 CP2  HC42  C4  HC41  108.63  3.000
 CP2  HC43  C4  C3    109.67  3.000
 CP2  HC42  C4  C3    111.37  3.000
 CP2  HC41  C4  C3    110.73  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CP2  chir_01  C3  C2  C4  CL5  positiv

