# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:27:18 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  17  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   0.485   0.3166   0.0001  -2.5468
 KMT  O1   O  OH1   0  -0.569  -0.4894  -0.0005  -3.5835
 KMT  O2   O  O     0  -0.403   1.5176   0.0095  -2.5857
 KMT  C2   C  C     0   0.303  -0.4657  -0.0142  -1.2226
 KMT  O5   O  O     0  -0.342  -1.6664  -0.0441  -1.2398
 KMT  C3   C  CH2   0  -0.557   0.3727   0.0105   0.0174
 KMT  C4   C  CH2   0  -0.549  -0.4574  -0.0041   1.2875
 KMT  S1   S  S2    0  -0.035   0.6609   0.0227   2.7157
 KMT  C5   C  CH3   0  -0.765  -0.5592   0.0067   4.0466
 KMT  HO1  H  HOH1  0   0.494   0.0193   0.0066  -4.4094
 KMT  H31  H  HCH2  0   0.295   1.0141   0.8972  -0.0212
 KMT  H32  H  HCH2  0   0.296   1.0568  -0.8438  -0.0143
 KMT  H41  H  HCH2  0   0.272  -1.0782  -0.9002   1.3358
 KMT  H42  H  HCH2  0   0.272  -1.1147   0.8657   1.3323
 KMT  H51  H  HCH3  0   0.275  -0.0180   0.0213   4.9908
 KMT  H52  H  HCH3  0   0.263  -1.2027   0.8838   3.9992
 KMT  H53  H  HCH3  0   0.263  -1.1696  -0.8944   4.0083

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   single  1.313  0.020  1.313
 KMT  C1  O2   double  1.202  0.020  1.202
 KMT  C1  C2   single  1.538  0.020  1.538
 KMT  O1  HO1  single  0.850  0.020  0.980
 KMT  C2  O5   double  1.201  0.020  1.201
 KMT  C2  C3   single  1.497  0.020  1.497
 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  1.814  0.020  1.814
 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   122.44  3.000
 KMT  C2   C1  O1   111.56  3.000
 KMT  O2   C1  O1   126.01  3.000
 KMT  HO1  O1  C1   110.50  3.000
 KMT  C3   C2  O5   124.90  3.000
 KMT  C3   C2  C1   115.34  3.000
 KMT  O5   C2  C1   119.76  3.000
 KMT  H32  C3  H31  105.36  3.000
 KMT  H32  C3  C4   111.01  3.000
 KMT  H31  C3  C4   110.96  3.000
 KMT  H32  C3  C2   108.25  3.000
 KMT  H31  C3  C2   108.19  3.000
 KMT  C4   C3  C2   112.75  3.000
 KMT  H42  C4  H41  108.07  3.000
 KMT  H42  C4  S1   109.10  3.000
 KMT  H41  C4  S1   109.15  3.000
 KMT  H42  C4  C3   110.87  3.000
 KMT  H41  C4  C3   110.86  3.000
 KMT  S1   C4  C3   108.76  3.000
 KMT  C5   S1  C4    99.42  3.000
 KMT  H53  C5  H52  109.49  3.000
 KMT  H53  C5  H51  108.68  3.000
 KMT  H52  C5  H51  108.71  3.000
 KMT  H53  C5  S1   111.11  3.000
 KMT  H52  C5  S1   111.11  3.000
 KMT  H51  C5  S1   107.66  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  CONST_01  HO1  O1  C1  O2     0.00   0.0  0
 KMT  Var_01    C4   C3  C2  C1   179.96  30.0  3
 KMT  Var_02    O5   C2  C1  O1     1.10  30.0  2
 KMT  Var_03    S1   C4  C3  C2   179.83  30.0  3
 KMT  Var_04    H51  C5  S1  C4  -179.97  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
 KMT  plan-2  HO1  0.020

