# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:33:23 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: propane-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCS
#
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
 XL3  XL3  'propane-1-thiol          '  ligand  12  4  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XL3
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
 XL3  CA   C  CH3   0  -0.658   2.5277  -0.1062   0.0157
 XL3  CB   C  CH2   0  -0.422   1.1208   0.4765   0.0105
 XL3  CC   C  CH2   0  -0.540   0.0648  -0.6175   0.0102
 XL3  SG   S  S2    0  -0.263  -1.5957   0.1396  -0.0074
 XL3  HA   H  HCH3  0   0.235   3.2781   0.6842   0.0235
 XL3  HAA  H  HCH3  0   0.222   2.6934  -0.7309   0.8951
 XL3  HAB  H  HCH3  0   0.222   2.7036  -0.7234  -0.8669
 XL3  HB   H  HCH2  0   0.231   0.9827   1.1179   0.8847
 XL3  HBA  H  HCH2  0   0.230   0.9890   1.1138  -0.8679
 XL3  HC   H  HCH2  0   0.260   0.1778  -1.2557  -0.8668
 XL3  HCA  H  HCH2  0   0.261   0.1643  -1.2421   0.8985
 XL3  HSG  H  HSH1  0   0.220  -2.3116  -0.9894   0.0251

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
 XL3  CA  CB   single  1.523  0.020  1.523
 XL3  CA  HA   single  0.970  0.020  1.090
 XL3  CA  HAA  single  0.970  0.020  1.090
 XL3  CA  HAB  single  0.970  0.020  1.090
 XL3  CC  CB   single  1.520  0.020  1.520
 XL3  CB  HB   single  0.970  0.020  1.090
 XL3  CB  HBA  single  0.970  0.020  1.090
 XL3  SG  CC   single  1.825  0.020  1.825
 XL3  CC  HC   single  0.970  0.020  1.090
 XL3  CC  HCA  single  0.970  0.020  1.090
 XL3  SG  HSG  single  1.200  0.020  1.300

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
 XL3  HAB  CA  HAA  107.67  3.000
 XL3  HAB  CA  HA   107.76  3.000
 XL3  HAA  CA  HA   107.74  3.000
 XL3  HAB  CA  CB   111.26  3.000
 XL3  HAA  CA  CB   111.22  3.000
 XL3  HA   CA  CB   111.01  3.000
 XL3  HBA  CB  HB   106.58  3.000
 XL3  HBA  CB  CC   109.61  3.000
 XL3  HB   CB  CC   109.55  3.000
 XL3  HBA  CB  CA   109.71  3.000
 XL3  HB   CB  CA   109.79  3.000
 XL3  CC   CB  CA   111.49  3.000
 XL3  HCA  CC  HC   108.08  3.000
 XL3  HCA  CC  SG   109.18  3.000
 XL3  HC   CC  SG   109.23  3.000
 XL3  HCA  CC  CB   110.40  3.000
 XL3  HC   CC  CB   110.44  3.000
 XL3  SG   CC  CB   109.48  3.000
 XL3  HSG  SG  CC    97.85  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
 XL3  Var_01  SG  CC  CB  CA  -179.62  30.0  1
 XL3  Var_02  HA  CA  CB  CC  -179.57  30.0  3

