# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 09:46:28 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCS[C@H](C)SC
#
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
 0AJ  0AJ  (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane  ligand  19  7  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0AJ
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
 0AJ  CA    C  CH3   0  -0.638   1.5452   1.8216  -0.0641
 0AJ  CB    C  CH1   0  -0.475   0.6253   0.7458   0.4893
 0AJ  SG    S  S2    0  -0.003   1.3975  -0.9018   0.5227
 0AJ  CD    C  CH3   0  -0.775   1.7209  -1.1872  -1.2289
 0AJ  S     S  S2    0  -0.004  -0.9422   0.8005  -0.4288
 0AJ  C1    C  CH2   0  -0.536  -1.9677  -0.3274   0.5538
 0AJ  C2    C  CH3   0  -0.661  -3.3116  -0.5254  -0.1260
 0AJ  HAC1  H  HCH3  0   0.242   1.7791   1.6549  -1.1157
 0AJ  HAC2  H  HCH3  0   0.249   1.0798   2.8039   0.0246
 0AJ  HAC3  H  HCH3  0   0.252   2.4802   1.8361   0.4948
 0AJ  HB    H  HCH1  0   0.312   0.4130   0.9533   1.5409
 0AJ  HDC1  H  HCH3  0   0.279   2.0234  -2.2275  -1.3324
 0AJ  HDC2  H  HCH3  0   0.263   0.8165  -1.0260  -1.8145
 0AJ  HDC3  H  HCH3  0   0.262   2.5207  -0.5542  -1.6082
 0AJ  H1C1  H  HCH2  0   0.261  -1.4382  -1.2761   0.6514
 0AJ  H1C2  H  HCH2  0   0.260  -2.0993   0.0880   1.5542
 0AJ  H2C1  H  HCH3  0   0.246  -3.9234  -1.2119   0.4593
 0AJ  H2C2  H  HCH3  0   0.234  -3.8596   0.4125  -0.2170
 0AJ  H2C3  H  HCH3  0   0.233  -3.1952  -0.9486  -1.1239

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
 0AJ  CA  CB    single  1.520  0.020  1.520
 0AJ  CA  HAC1  single  0.970  0.020  1.090
 0AJ  CA  HAC2  single  0.970  0.020  1.090
 0AJ  CA  HAC3  single  0.970  0.020  1.090
 0AJ  CB  SG    single  1.820  0.020  1.820
 0AJ  CB  S     single  1.817  0.020  1.817
 0AJ  CB  HB    single  0.970  0.020  1.090
 0AJ  SG  CD    single  1.804  0.020  1.804
 0AJ  CD  HDC1  single  0.970  0.020  1.090
 0AJ  CD  HDC2  single  0.970  0.020  1.090
 0AJ  CD  HDC3  single  0.970  0.020  1.090
 0AJ  S   C1    single  1.814  0.020  1.814
 0AJ  C1  C2    single  1.519  0.020  1.519
 0AJ  C1  H1C1  single  0.970  0.020  1.090
 0AJ  C1  H1C2  single  0.970  0.020  1.090
 0AJ  C2  H2C1  single  0.970  0.020  1.090
 0AJ  C2  H2C2  single  0.970  0.020  1.090
 0AJ  C2  H2C3  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
 0AJ  HAC3  CA  HAC2  108.21  3.000
 0AJ  HAC3  CA  HAC1  108.23  3.000
 0AJ  HAC2  CA  HAC1  107.92  3.000
 0AJ  HAC3  CA  CB    110.01  3.000
 0AJ  HAC2  CA  CB    110.47  3.000
 0AJ  HAC1  CA  CB    111.89  3.000
 0AJ  HB    CB  S     108.23  3.000
 0AJ  HB    CB  SG    103.69  3.000
 0AJ  S     CB  SG    113.73  3.000
 0AJ  HB    CB  CA    109.49  3.000
 0AJ  S     CB  CA    108.47  3.000
 0AJ  SG    CB  CA    113.00  3.000
 0AJ  CD    SG  CB    101.62  3.000
 0AJ  HDC3  CD  HDC2  109.68  3.000
 0AJ  HDC3  CD  HDC1  108.58  3.000
 0AJ  HDC2  CD  HDC1  108.72  3.000
 0AJ  HDC3  CD  SG    112.22  3.000
 0AJ  HDC2  CD  SG    110.47  3.000
 0AJ  HDC1  CD  SG    107.06  3.000
 0AJ  C1    S   CB    101.26  3.000
 0AJ  H1C2  C1  H1C1  107.91  3.000
 0AJ  H1C2  C1  C2    110.69  3.000
 0AJ  H1C1  C1  C2    110.86  3.000
 0AJ  H1C2  C1  S     109.16  3.000
 0AJ  H1C1  C1  S     108.35  3.000
 0AJ  C2    C1  S     109.81  3.000
 0AJ  H2C3  C2  H2C2  108.14  3.000
 0AJ  H2C3  C2  H2C1  107.88  3.000
 0AJ  H2C2  C2  H2C1  107.73  3.000
 0AJ  H2C3  C2  C1    111.46  3.000
 0AJ  H2C2  C2  C1    111.71  3.000
 0AJ  H2C1  C2  C1    109.78  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
 0AJ  Var_01  C2    C1  S   CB  -174.88  30.0  3
 0AJ  Var_02  HDC1  CD  SG  CB  -170.11  30.0  3
 0AJ  Var_03  H2C1  C2  C1  S    179.38  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0AJ  chir_01  CB  CA  SG  S  positiv

