# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:28:18 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: (dimethyl-lambda~4~-sulfanyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[SH](C)CC(O)=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
 313  313  '(dimethyl-lambda~4~-sulfanyl)acetic acid'  ligand  16  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 GRAND
;

data_comp_313
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
 313  O3   O  OC    -1  -0.652  -2.2682  -0.7453   0.6503
 313  C2   C  C      0   0.407  -1.8465   0.1198  -0.1667
 313  O1   O  O      0  -0.654  -2.2037   0.1824  -1.3707
 313  C4   C  CH2    0  -0.818  -0.7862   1.0605   0.2974
 313  S5   S  SH1    0   0.182   1.1139   0.1912  -0.2343
 313  C7   C  CH3    0  -0.747   0.9763  -0.9197   1.1867
 313  C6   C  CH3    0  -0.878   3.0061  -0.3491  -0.4981
 313  H4   H  HCH2   0   0.177  -0.7457   1.9960  -0.2666
 313  H4A  H  HCH2   0   0.179  -0.7929   1.2616   1.3716
 313  H7   H  HCH3   0   0.284   1.4525  -0.4584   2.0477
 313  H7A  H  HCH3   0   0.292  -0.0777  -1.0945   1.3805
 313  H7B  H  HCH3   0   0.272   1.4932  -1.8446   0.9400
 313  H6   H  HCH3   0   0.230   3.0464  -1.3759  -0.8644
 313  H6A  H  HCH3   0   0.229   3.4102   0.3165  -1.2625
 313  H6B  H  HCH3   0   0.226   3.6053  -0.2610   0.4104
 313  HS5  H  HSH1   0   0.270   1.5903   1.3674   0.1870

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
 313  C2  O3   deloc   1.262  0.020  1.262
 313  C4  C2   single  1.491  0.020  1.491
 313  O1  C2   deloc   1.257  0.020  1.257
 313  C4  S5   single  2.156  0.020  2.156
 313  C4  H4   single  0.970  0.020  1.090
 313  C4  H4A  single  0.970  0.020  1.090
 313  C7  S5   single  1.809  0.020  1.809
 313  S5  C6   single  1.985  0.020  1.985
 313  C7  H7   single  0.970  0.020  1.090
 313  C7  H7A  single  0.970  0.020  1.090
 313  C7  H7B  single  0.970  0.020  1.090
 313  C6  H6   single  0.970  0.020  1.090
 313  C6  H6A  single  0.970  0.020  1.090
 313  C6  H6B  single  0.970  0.020  1.090
 313  S5  HS5  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
 313  C4   C2  O1   117.94  3.000
 313  O1   C2  O3   123.98  3.000
 313  C4   C2  O3   117.92  3.000
 313  H4A  C4  H4   110.48  3.000
 313  H4A  C4  S5   108.78  3.000
 313  H4   C4  S5   100.67  3.000
 313  H4A  C4  C2   114.68  3.000
 313  H4   C4  C2   113.93  3.000
 313  S5   C4  C2   107.18  3.000
 313  HS5  S5  C6    86.65  3.000
 313  HS5  S5  C7   108.65  3.000
 313  C6   S5  C7    90.56  3.000
 313  HS5  S5  C4    83.20  3.000
 313  C6   S5  C4   169.23  3.000
 313  C7   S5  C4    89.25  3.000
 313  H7B  C7  H7A  111.40  3.000
 313  H7B  C7  H7   109.41  3.000
 313  H7A  C7  H7   110.63  3.000
 313  H7B  C7  S5   107.93  3.000
 313  H7A  C7  S5   108.23  3.000
 313  H7   C7  S5   109.17  3.000
 313  H6B  C6  H6A  109.30  3.000
 313  H6B  C6  H6   109.58  3.000
 313  H6A  C6  H6   108.98  3.000
 313  H6B  C6  S5   112.98  3.000
 313  H6A  C6  S5   106.26  3.000
 313  H6   C6  S5   109.63  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
 313  Var_01  S5  C4  C2  O3   92.67  30.0  2
 313  Var_02  C7  S5  C4  C2  -78.34  30.0  3
 313  Var_03  H7  C7  S5  C4  -91.46  30.0  3
 313  Var_04  H6  C6  S5  C4  159.40  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
 313  plan-1  O3  0.020
 313  plan-1  C2  0.020
 313  plan-1  O1  0.020
 313  plan-1  C4  0.020

