# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:52:21 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-(methylsulfanyl)-2-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCCC(=O)C(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
 KMT  KMT  '4-(methylsulfanyl)-2-oxobutanoic acid'  ligand  16  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KMT
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
 KMT  C1   C  C      0   0.348   0.3744  -0.0217  -2.6178
 KMT  O1   O  OC    -1  -0.580  -0.3230  -0.0532  -3.6397
 KMT  O2   O  O      0  -0.577   1.6123   0.0132  -2.5156
 KMT  C2   C  C      0   0.244  -0.4066  -0.0272  -1.2702
 KMT  O5   O  O      0  -0.394  -1.6147  -0.0452  -1.2536
 KMT  C3   C  CH2    0  -0.546   0.4105  -0.0111  -0.0039
 KMT  C4   C  CH2    0  -0.543  -0.4332  -0.0159   1.2572
 KMT  S1   S  S2     0  -0.045   0.6652  -0.0067   2.7023
 KMT  C5   C  CH3    0  -0.764  -0.5671  -0.0141   4.0222
 KMT  H31  H  HCH2   0   0.270   1.0671   0.8637  -0.0310
 KMT  H32  H  HCH2   0   0.270   1.0845  -0.8730  -0.0236
 KMT  H41  H  HCH2   0   0.262  -1.0677  -0.9030   1.3002
 KMT  H42  H  HCH2   0   0.262  -1.0814   0.8613   1.2981
 KMT  H51  H  HCH3   0   0.272  -0.0365  -0.0131   4.9726
 KMT  H52  H  HCH3   0   0.260  -1.1986   0.8720   3.9753
 KMT  H53  H  HCH3   0   0.260  -1.1907  -0.9057   3.9724

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
 KMT  C1  O1   deloc   1.238  0.020  1.238
 KMT  C1  O2   deloc   1.243  0.020  1.243
 KMT  C1  C2   single  1.558  0.020  1.558
 KMT  C2  O5   double  1.208  0.020  1.208
 KMT  C2  C3   single  1.507  0.020  1.507
 KMT  C3  C4   single  1.517  0.020  1.517
 KMT  C3  H31  single  0.970  0.020  1.090
 KMT  C3  H32  single  0.970  0.020  1.090
 KMT  C4  S1   single  1.815  0.020  1.815
 KMT  C4  H41  single  0.970  0.020  1.090
 KMT  C4  H42  single  0.970  0.020  1.090
 KMT  S1  C5   single  1.806  0.020  1.806
 KMT  C5  H51  single  0.970  0.020  1.090
 KMT  C5  H52  single  0.970  0.020  1.090
 KMT  C5  H53  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
 KMT  C2   C1  O2   115.37  3.000
 KMT  C2   C1  O1   115.58  3.000
 KMT  O2   C1  O1   129.05  3.000
 KMT  C3   C2  O5   122.05  3.000
 KMT  C3   C2  C1   117.07  3.000
 KMT  O5   C2  C1   120.88  3.000
 KMT  H32  C3  H31  105.05  3.000
 KMT  H32  C3  C4   110.79  3.000
 KMT  H31  C3  C4   110.91  3.000
 KMT  H32  C3  C2   108.08  3.000
 KMT  H31  C3  C2   108.25  3.000
 KMT  C4   C3  C2   113.38  3.000
 KMT  H42  C4  H41  107.85  3.000
 KMT  H42  C4  S1   108.99  3.000
 KMT  H41  C4  S1   108.94  3.000
 KMT  H42  C4  C3   111.03  3.000
 KMT  H41  C4  C3   111.01  3.000
 KMT  S1   C4  C3   108.97  3.000
 KMT  C5   S1  C4    99.73  3.000
 KMT  H53  C5  H52  109.40  3.000
 KMT  H53  C5  H51  108.65  3.000
 KMT  H52  C5  H51  108.63  3.000
 KMT  H53  C5  S1   111.14  3.000
 KMT  H52  C5  S1   111.15  3.000
 KMT  H51  C5  S1   107.79  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
 KMT  Var_01  C4   C3  C2  C1  179.92  30.0  3
 KMT  Var_02  O5   C2  C1  O1   -0.84  30.0  2
 KMT  Var_03  S1   C4  C3  C2  179.62  30.0  3
 KMT  Var_04  H51  C5  S1  C4  179.79  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
 KMT  plan-1  C1  0.020
 KMT  plan-1  C2  0.020
 KMT  plan-1  O5  0.020
 KMT  plan-1  C3  0.020
 KMT  plan-2  C1  0.020
 KMT  plan-2  O1  0.020
 KMT  plan-2  O2  0.020
 KMT  plan-2  C2  0.020

