# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:11:02 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  17  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 PERFECT
;

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  OH1   0  -0.615  -2.4078  -0.4888   0.4339
 313  C2   C  C     0   0.599  -1.8897   0.5091  -0.3707
 313  O1   O  O     0  -0.501  -2.1583   0.4572  -1.5837
 313  C4   C  CH2   0  -0.707  -1.0871   1.4156   0.3077
 313  S5   S  SH1   0   0.139   1.3317   0.0410  -0.2583
 313  C7   C  CH3   0  -0.777   0.9484  -0.9645   1.1896
 313  C6   C  CH3   0  -0.901   3.0689  -0.4537  -0.4947
 313  HO3  H  HOH1  0   0.487  -2.8795  -1.0987  -0.1454
 313  H4   H  HCH2  0   0.300  -0.7533   2.3058  -0.2090
 313  H4A  H  HCH2  0   0.323  -1.0594   1.4343   1.3898
 313  H7   H  HCH3  0   0.252   1.5172  -0.6109   2.0438
 313  H7A  H  HCH3  0   0.239  -0.1183  -0.9011   1.3689
 313  H7B  H  HCH3  0   0.326   1.2312  -1.9848   0.9415
 313  H6   H  HCH3  0   0.237   3.0736  -1.4836  -0.8429
 313  H6A  H  HCH3  0   0.182   3.4864   0.1915  -1.2637
 313  H6B  H  HCH3  0   0.202   3.6321  -0.3581   0.4295
 313  HS5  H  HSH1  0   0.213   1.5596   1.2299   0.3025

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   single  1.383  0.020  1.383
 313  O3  HO3  single  0.850  0.020  0.980
 313  C4  C2   single  1.388  0.020  1.388
 313  O1  C2   double  1.244  0.020  1.244
 313  C4  S5   single  2.839  0.020  2.839
 313  C4  H4   single  0.970  0.020  1.090
 313  C4  H4A  single  0.970  0.020  1.090
 313  C7  S5   single  1.804  0.020  1.804
 313  S5  C6   single  1.822  0.020  1.822
 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  HO3  O3  C2   106.87  3.000
 313  C4   C2  O1   128.98  3.000
 313  O1   C2  O3   117.17  3.000
 313  C4   C2  O3   113.81  3.000
 313  H4A  C4  H4   117.08  3.000
 313  H4A  C4  S5   100.71  3.000
 313  H4   C4  S5    92.31  3.000
 313  H4A  C4  C2   120.97  3.000
 313  H4   C4  C2   118.83  3.000
 313  S5   C4  C2    94.53  3.000
 313  HS5  S5  C6    97.68  3.000
 313  HS5  S5  C7   101.28  3.000
 313  C6   S5  C7    98.94  3.000
 313  HS5  S5  C4    68.30  3.000
 313  C6   S5  C4   165.89  3.000
 313  C7   S5  C4    85.92  3.000
 313  H7B  C7  H7A  110.40  3.000
 313  H7B  C7  H7   110.42  3.000
 313  H7A  C7  H7   111.51  3.000
 313  H7B  C7  S5   106.53  3.000
 313  H7A  C7  S5   108.02  3.000
 313  H7   C7  S5   109.80  3.000
 313  H6B  C6  H6A  110.51  3.000
 313  H6B  C6  H6   110.70  3.000
 313  H6A  C6  H6   109.51  3.000
 313  H6B  C6  S5   111.10  3.000
 313  H6A  C6  S5   107.27  3.000
 313  H6   C6  S5   107.64  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  CONST_01  HO3  O3  C2  O1    0.00   0.0  0
 313  Var_01    S5   C4  C2  O3   93.39  30.0  2
 313  Var_02    C7   S5  C4  C2  -84.87  30.0  3
 313  Var_03    H7   C7  S5  C4  -99.57  30.0  3
 313  Var_04    H6   C6  S5  C4  179.59  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
 313  plan-1  HO3  0.020

