# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 12:53:55 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (methylsulfanyl)[(S)-methylsulfinyl]methane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[S@](C)=O
#
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
 DSS  DSS  (methylsulfanyl)[(S)-methylsulfinyl]methane  ligand  14  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DSS
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
 DSS  S    S  S3    0   0.734   1.1190  -0.0340   0.4364
 DSS  O    O  O     0  -0.781   1.3625  -1.4736   0.0602
 DSS  C1   C  CH3   0  -0.809   2.5047   0.9213  -0.2129
 DSS  C2   C  CH2   0  -0.709  -0.1377   0.5866  -0.7338
 DSS  S3   S  S2    0   0.013  -1.6995  -0.2546  -0.4665
 DSS  C4   C  CH3   0  -0.770  -2.2743   0.6076   1.0144
 DSS  H11  H  HCH3  0   0.284   2.6251   0.7254  -1.2778
 DSS  H12  H  HCH3  0   0.279   2.3328   1.9816  -0.0358
 DSS  H13  H  HCH3  0   0.297   3.3970   0.6080   0.3261
 DSS  H21  H  HCH2  0   0.310  -0.2367   1.6667  -0.6144
 DSS  H22  H  HCH2  0   0.330   0.2021   0.3612  -1.7464
 DSS  H41  H  HCH3  0   0.284  -3.2186   0.1509   1.3036
 DSS  H42  H  HCH3  0   0.268  -1.5712   0.4983   1.8383
 DSS  H43  H  HCH3  0   0.271  -2.4412   1.6638   0.8105

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
 DSS  S   O    double  1.508  0.020  1.508
 DSS  S   C1   single  1.804  0.020  1.804
 DSS  S   C2   single  1.826  0.020  1.826
 DSS  C1  H11  single  0.970  0.020  1.090
 DSS  C1  H12  single  0.970  0.020  1.090
 DSS  C1  H13  single  0.970  0.020  1.090
 DSS  C2  S3   single  1.794  0.020  1.794
 DSS  C2  H21  single  0.970  0.020  1.090
 DSS  C2  H22  single  0.970  0.020  1.090
 DSS  S3  C4   single  1.807  0.020  1.807
 DSS  C4  H41  single  0.970  0.020  1.090
 DSS  C4  H42  single  0.970  0.020  1.090
 DSS  C4  H43  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
 DSS  C2   S   C1    96.78  3.000
 DSS  C2   S   O    106.01  3.000
 DSS  C1   S   O    106.96  3.000
 DSS  H13  C1  H12  109.22  3.000
 DSS  H13  C1  H11  109.97  3.000
 DSS  H12  C1  H11  110.59  3.000
 DSS  H13  C1  S    107.40  3.000
 DSS  H12  C1  S    109.63  3.000
 DSS  H11  C1  S    109.97  3.000
 DSS  H22  C2  H21  109.52  3.000
 DSS  H22  C2  S3   108.20  3.000
 DSS  H21  C2  S3   111.65  3.000
 DSS  H22  C2  S    108.06  3.000
 DSS  H21  C2  S    109.19  3.000
 DSS  S3   C2  S    110.14  3.000
 DSS  C4   S3  C2   100.09  3.000
 DSS  H43  C4  H42  109.77  3.000
 DSS  H43  C4  H41  108.90  3.000
 DSS  H42  C4  H41  108.50  3.000
 DSS  H43  C4  S3   110.98  3.000
 DSS  H42  C4  S3   111.52  3.000
 DSS  H41  C4  S3   107.06  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
 DSS  Var_01  S3   C2  S   O     66.15  30.0  3
 DSS  Var_02  H11  C1  S   O     53.63  30.0  3
 DSS  Var_03  H41  C4  S3  C2  -177.91  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DSS  plan-1  S   0.020
 DSS  plan-1  O   0.020
 DSS  plan-1  C1  0.020
 DSS  plan-1  C2  0.020

