# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:36:23 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2-(propylsulfanyl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSCCO
#
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
 266  266  2-(propylsulfanyl)ethanol  ligand  19  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_266
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
 266  CAA   C  CH3   0  -0.659   3.9371  -0.5876   0.0146
 266  CAC   C  CH2   0  -0.428   2.7440   0.3592   0.0146
 266  CAE   C  CH2   0  -0.532   1.4282  -0.4053   0.0108
 266  SAG   S  S2    0  -0.051   0.0313   0.7543   0.0131
 266  CAF   C  CH2   0  -0.565  -1.3479  -0.4243   0.0147
 266  CAD   C  CH2   0  -0.139  -2.6585   0.3415   0.0151
 266  OAB   O  OH1   0  -0.670  -3.7069  -0.6005   0.0162
 266  HAA1  H  HCH3  0   0.223   3.9279  -1.2327   0.8944
 266  HAA2  H  HCH3  0   0.223   3.9318  -1.2279  -0.8687
 266  HAA3  H  HCH3  0   0.234   4.8766  -0.0348   0.0181
 266  HAC1  H  HCH2  0   0.230   2.7868   1.0086   0.8926
 266  HAC2  H  HCH2  0   0.230   2.7899   1.0126  -0.8601
 266  HAE1  H  HCH2  0   0.257   1.3609  -1.0431  -0.8738
 266  HAE2  H  HCH2  0   0.257   1.3588  -1.0481   0.8916
 266  HAF1  H  HCH2  0   0.264  -1.2807  -1.0600  -0.8709
 266  HAF2  H  HCH2  0   0.264  -1.2795  -1.0595   0.9005
 266  HAD1  H  HCH2  0   0.204  -2.6981   0.9927   0.8972
 266  HAD2  H  HCH2  0   0.204  -2.6990   0.9916  -0.8678
 266  HAB   H  HOH1  0   0.457  -4.5398  -0.1202   0.0193

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
 266  CAA  CAC   single  1.523  0.020  1.523
 266  CAC  CAE   single  1.522  0.020  1.522
 266  CAE  SAG   single  1.816  0.020  1.816
 266  SAG  CAF   single  1.814  0.020  1.814
 266  CAF  CAD   single  1.518  0.020  1.518
 266  CAD  OAB   single  1.409  0.020  1.409
 266  CAA  HAA1  single  0.970  0.020  1.090
 266  CAA  HAA2  single  0.970  0.020  1.090
 266  CAA  HAA3  single  0.970  0.020  1.090
 266  CAC  HAC1  single  0.970  0.020  1.090
 266  CAC  HAC2  single  0.970  0.020  1.090
 266  CAE  HAE1  single  0.970  0.020  1.090
 266  CAE  HAE2  single  0.970  0.020  1.090
 266  CAF  HAF1  single  0.970  0.020  1.090
 266  CAF  HAF2  single  0.970  0.020  1.090
 266  CAD  HAD1  single  0.970  0.020  1.090
 266  CAD  HAD2  single  0.970  0.020  1.090
 266  OAB  HAB   single  0.850  0.020  0.980

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
 266  HAA3  CAA  HAA2  107.72  3.000
 266  HAA3  CAA  HAA1  107.72  3.000
 266  HAA2  CAA  HAA1  107.81  3.000
 266  HAA3  CAA  CAC   111.10  3.000
 266  HAA2  CAA  CAC   111.16  3.000
 266  HAA1  CAA  CAC   111.16  3.000
 266  HAC2  CAC  HAC1  106.63  3.000
 266  HAC2  CAC  CAE   109.55  3.000
 266  HAC1  CAC  CAE   109.53  3.000
 266  HAC2  CAC  CAA   109.80  3.000
 266  HAC1  CAC  CAA   109.80  3.000
 266  CAE   CAC  CAA   111.41  3.000
 266  HAE2  CAE  HAE1  107.78  3.000
 266  HAE2  CAE  SAG   109.02  3.000
 266  HAE1  CAE  SAG   109.05  3.000
 266  HAE2  CAE  CAC   110.39  3.000
 266  HAE1  CAE  CAC   110.40  3.000
 266  SAG   CAE  CAC   110.15  3.000
 266  CAF   SAG  CAE    99.79  3.000
 266  HAF2  CAF  HAF1  108.38  3.000
 266  HAF2  CAF  CAD   110.32  3.000
 266  HAF1  CAF  CAD   110.30  3.000
 266  HAF2  CAF  SAG   109.33  3.000
 266  HAF1  CAF  SAG   109.31  3.000
 266  CAD   CAF  SAG   109.18  3.000
 266  HAD2  CAD  HAD1  107.09  3.000
 266  HAD2  CAD  OAB   111.67  3.000
 266  HAD1  CAD  OAB   111.67  3.000
 266  HAD2  CAD  CAF   109.31  3.000
 266  HAD1  CAD  CAF   109.32  3.000
 266  OAB   CAD  CAF   107.76  3.000
 266  HAB   OAB  CAD   108.09  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
 266  Var_01  SAG   CAE  CAC  CAA   179.93  30.0  3
 266  Var_02  CAD   CAF  SAG  CAE  -179.93  30.0  3
 266  Var_03  OAB   CAD  CAF  SAG   179.99  30.0  3
 266  Var_04  HAA1  CAA  CAC  CAE   -60.01  30.0  3

