# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:31:53 2022
#   Inital geometry file: a 27 line input string
#   Ligand name: 2-sulfanylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCS
#
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
 BME  BME  '2-sulfanylethanol        '  ligand  10  4  .  2019-04-30  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BME
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
 BME  C1   C  CH2   0  -0.147  15.2770  16.5069  22.9431
 BME  C2   C  CH2   0  -0.567  15.3142  15.0682  23.4027
 BME  O1   O  OH1   0  -0.663  15.2713  16.5278  21.5353
 BME  S2   S  S2    0  -0.258  16.7742  14.2368  22.6834
 BME  H11  H  HCH2  0   0.206  16.1433  17.0394  23.3534
 BME  H12  H  HCH2  0   0.216  14.3782  16.9761  23.3640
 BME  H21  H  HCH2  0   0.275  15.3850  15.0413  24.4890
 BME  H22  H  HCH2  0   0.266  14.4064  14.5422  23.1058
 BME  HO1  H  HOH1  0   0.456  15.3471  17.4413  21.2446
 BME  HS2  H  HSH1  0   0.216  16.8444  13.2343  23.5655

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
 BME  C1  C2   single  1.511  0.020  1.511
 BME  C1  O1   single  1.408  0.020  1.408
 BME  C1  H11  single  0.970  0.020  1.090
 BME  C1  H12  single  0.970  0.020  1.090
 BME  C2  S2   single  1.828  0.020  1.828
 BME  C2  H21  single  0.970  0.020  1.090
 BME  C2  H22  single  0.970  0.020  1.090
 BME  O1  HO1  single  0.850  0.020  0.980
 BME  S2  HS2  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
 BME  H12  C1  H11  107.21  3.000
 BME  H12  C1  O1   111.94  3.000
 BME  H11  C1  O1   111.73  3.000
 BME  H12  C1  C2   108.09  3.000
 BME  H11  C1  C2   109.22  3.000
 BME  O1   C1  C2   108.57  3.000
 BME  H22  C2  H21  108.29  3.000
 BME  H22  C2  S2   109.78  3.000
 BME  H21  C2  S2   109.23  3.000
 BME  H22  C2  C1   110.86  3.000
 BME  H21  C2  C1   109.19  3.000
 BME  S2   C2  C1   109.46  3.000
 BME  HO1  O1  C1   108.42  3.000
 BME  HS2  S2  C2    97.08  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
 BME  Var_01  S2  C2  C1  O1  56.78  30.0  3

