# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:29:46 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 3-chloropropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCl
#
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
 3CL  3CL  '3-chloropropan-1-ol      '  ligand  12  5  .  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_3CL
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
 3CL  O1   O   OH1   0  -0.671  -0.4378   0.0217   2.9074
 3CL  C2   C   CH2   0  -0.142   0.4995   0.0188   1.8543
 3CL  C3   C   CH2   0  -0.455  -0.2595   0.0206   0.5371
 3CL  C4   C   CH2   0  -0.453   0.7073   0.0207  -0.6270
 3CL  CL5  CL  CL    0  -0.177  -0.1753   0.0246  -2.1977
 3CL  HO1  H   HOH1  0   0.455   0.0466   0.0067   3.7377
 3CL  H21  H   HCH2  0   0.197   1.1556   0.8984   1.8969
 3CL  H22  H   HCH2  0   0.197   1.1508  -0.8642   1.8972
 3CL  H31  H   HCH2  0   0.244  -0.9025  -0.8606   0.4808
 3CL  H32  H   HCH2  0   0.244  -0.9000   0.9038   0.4824
 3CL  H41  H   HCH2  0   0.281   1.3436   0.9032  -0.6239
 3CL  H42  H   HCH2  0   0.281   1.3401  -0.8645  -0.6263

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
 3CL  O1  C2   single  1.410  0.020  1.410
 3CL  O1  HO1  single  0.850  0.020  0.980
 3CL  C2  C3   single  1.520  0.020  1.520
 3CL  C2  H21  single  0.970  0.020  1.090
 3CL  C2  H22  single  0.970  0.020  1.090
 3CL  C3  C4   single  1.513  0.020  1.513
 3CL  C3  H31  single  0.970  0.020  1.090
 3CL  C3  H32  single  0.970  0.020  1.090
 3CL  C4  CL5  single  1.802  0.020  1.802
 3CL  C4  H41  single  0.970  0.020  1.090
 3CL  C4  H42  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
 3CL  HO1  O1  C2   108.07  3.000
 3CL  H22  C2  H21  106.75  3.000
 3CL  H22  C2  C3   109.33  3.000
 3CL  H21  C2  C3   109.33  3.000
 3CL  H22  C2  O1   111.52  3.000
 3CL  H21  C2  O1   111.50  3.000
 3CL  C3   C2  O1   108.38  3.000
 3CL  H32  C3  H31  107.73  3.000
 3CL  H32  C3  C4   109.64  3.000
 3CL  H31  C3  C4   109.66  3.000
 3CL  H32  C3  C2   109.70  3.000
 3CL  H31  C3  C2   109.73  3.000
 3CL  C4   C3  C2   110.34  3.000
 3CL  H42  C4  H41  108.64  3.000
 3CL  H42  C4  CL5  106.69  3.000
 3CL  H41  C4  CL5  106.69  3.000
 3CL  H42  C4  C3   111.78  3.000
 3CL  H41  C4  C3   111.81  3.000
 3CL  CL5  C4  C3   110.96  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
 3CL  Var_01  C4   C3  C2  O1   179.87  30.0  3
 3CL  Var_02  CL5  C4  C3  C2  -179.94  30.0  3

