# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:53:52 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: (methylsulfanyl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC([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
 MTG  MTG  '(methylsulfanyl)acetate  '  ligand  11  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MTG
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
 MTG  O5   O  O      0  -0.596  -1.4645   1.1946   0.0148
 MTG  O6   O  OC    -1  -0.615  -2.3973  -0.8349  -0.0111
 MTG  C1   C  C      0   0.429  -1.4326  -0.0484   0.0030
 MTG  C2   C  CH2    0  -0.677  -0.0419  -0.7094   0.0068
 MTG  S3   S  S2     0  -0.053   1.2602   0.5437   0.0207
 MTG  C4   C  CH3    0  -0.771   2.7075  -0.5422   0.0468
 MTG  H21  H  HCH2   0   0.259   0.0672  -1.3503  -0.8729
 MTG  H22  H  HCH2   0   0.259   0.0576  -1.3581   0.8819
 MTG  H41  H  HCH3   0   0.263   3.5983   0.0839   0.0661
 MTG  H42  H  HCH3   0   0.251   2.7135  -1.1761   0.9334
 MTG  H43  H  HCH3   0   0.251   2.7499  -1.1746  -0.8401

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
 MTG  O5  C1   deloc   1.243  0.020  1.243
 MTG  O6  C1   deloc   1.245  0.020  1.245
 MTG  C1  C2   single  1.540  0.020  1.540
 MTG  C2  S3   single  1.807  0.020  1.807
 MTG  C2  H21  single  0.970  0.020  1.090
 MTG  C2  H22  single  0.970  0.020  1.090
 MTG  S3  C4   single  1.810  0.020  1.810
 MTG  C4  H41  single  0.970  0.020  1.090
 MTG  C4  H42  single  0.970  0.020  1.090
 MTG  C4  H43  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
 MTG  C2   C1  O6   115.39  3.000
 MTG  C2   C1  O5   116.89  3.000
 MTG  O6   C1  O5   127.72  3.000
 MTG  H22  C2  H21  106.67  3.000
 MTG  H22  C2  S3   109.85  3.000
 MTG  H21  C2  S3   109.91  3.000
 MTG  H22  C2  C1   109.79  3.000
 MTG  H21  C2  C1   109.85  3.000
 MTG  S3   C2  C1   110.68  3.000
 MTG  C4   S3  C2    99.22  3.000
 MTG  H43  C4  H42  108.92  3.000
 MTG  H43  C4  H41  108.43  3.000
 MTG  H42  C4  H41  108.39  3.000
 MTG  H43  C4  S3   111.56  3.000
 MTG  H42  C4  S3   111.42  3.000
 MTG  H41  C4  S3   108.03  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
 MTG  Var_01  S3   C2  C1  O5    -0.26  30.0  3
 MTG  Var_02  H41  C4  S3  C2  -179.51  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
 MTG  plan-1  O5  0.020
 MTG  plan-1  O6  0.020
 MTG  plan-1  C1  0.020
 MTG  plan-1  C2  0.020

