# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 10:36:33 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 3-(methylsulfonyl)-2-oxopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)CC(=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
 R67  R67  '3-(methylsulfonyl)-2-oxopropanoic acid'  ligand  15  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R67
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
 R67  C01  C  CH3    0  -0.786   2.7907   1.3611  -0.0204
 R67  C04  C  CH2    0  -0.721   0.0678   0.7468   0.0332
 R67  C05  C  C      0   0.259  -1.0504  -0.2759   0.0580
 R67  C06  C  C      0   0.367  -2.4913   0.3137   0.0615
 R67  O03  O  OS     0  -0.688   1.8416  -0.7673  -1.2412
 R67  O07  O  OC    -1  -0.568  -3.4018  -0.5203   0.0619
 R67  O08  O  O      0  -0.568  -2.5433   1.5533   0.0637
 R67  O09  O  O      0  -0.362  -0.8344  -1.4591   0.0750
 R67  O10  O  OS     0  -0.688   1.8853  -0.7461   1.2707
 R67  S02  S  S      0   1.200   1.6830  -0.0306   0.0118
 R67  H1   H  HCH3   0   0.293   2.6181   1.9495  -0.9184
 R67  H2   H  HCH3   0   0.293   2.6441   1.9697   0.8687
 R67  H3   H  HCH3   0   0.310   3.8029   0.9586  -0.0308
 R67  H4   H  HCH2   0   0.328  -0.0145   1.3851  -0.8492
 R67  H5   H  HCH2   0   0.329   0.0127   1.3964   0.9094

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
 R67  C01  S02  single  1.779  0.020  1.779
 R67  S02  O03  double  1.462  0.020  1.462
 R67  S02  C04  single  1.793  0.020  1.793
 R67  S02  O10  double  1.462  0.020  1.462
 R67  C04  C05  single  1.515  0.020  1.515
 R67  O08  C06  deloc   1.241  0.020  1.241
 R67  C06  C05  single  1.557  0.020  1.557
 R67  C06  O07  deloc   1.235  0.020  1.235
 R67  C05  O09  double  1.203  0.020  1.203
 R67  C01  H1   single  0.970  0.020  1.090
 R67  C01  H2   single  0.970  0.020  1.090
 R67  C01  H3   single  0.970  0.020  1.090
 R67  C04  H4   single  0.970  0.020  1.090
 R67  C04  H5   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
 R67  H3   C01  H2   109.87  3.000
 R67  H3   C01  H1   109.84  3.000
 R67  H2   C01  H1   110.55  3.000
 R67  H3   C01  S02  106.84  3.000
 R67  H2   C01  S02  109.83  3.000
 R67  H1   C01  S02  109.85  3.000
 R67  H5   C04  H4   107.26  3.000
 R67  H5   C04  S02  108.24  3.000
 R67  H4   C04  S02  108.16  3.000
 R67  H5   C04  C05  110.55  3.000
 R67  H4   C04  C05  110.61  3.000
 R67  S02  C04  C05  111.86  3.000
 R67  O09  C05  C06  122.59  3.000
 R67  O09  C05  C04  122.11  3.000
 R67  C06  C05  C04  115.30  3.000
 R67  O08  C06  O07  130.09  3.000
 R67  O07  C06  C05  115.26  3.000
 R67  O08  C06  C05  114.66  3.000
 R67  O10  S02  O03  118.44  3.000
 R67  O10  S02  C04  109.07  3.000
 R67  O03  S02  C04  109.05  3.000
 R67  O10  S02  C01  108.20  3.000
 R67  C04  S02  C01  102.83  3.000
 R67  O03  S02  C01  108.13  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
 R67  Var_01  C05  C04  S02  C01   179.83  30.0  3
 R67  Var_02  O08  C06  C05  C04    -1.03  30.0  2
 R67  Var_03  S02  C04  C05  C06  -179.34  30.0  2
 R67  Var_04  H1   C01  S02  C04   -61.11  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
 R67  plan-1  C04  0.020
 R67  plan-1  C05  0.020
 R67  plan-1  C06  0.020
 R67  plan-1  O09  0.020
 R67  plan-2  C05  0.020
 R67  plan-2  C06  0.020
 R67  plan-2  O07  0.020
 R67  plan-2  O08  0.020

