# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 03:57:23 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  16  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 PERFECT
;

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   2.7808   1.3895   0.0226
 R67  C04  C  CH2   0  -0.732   0.0678   0.7612   0.0282
 R67  C05  C  C     0   0.319  -1.0269  -0.2697   0.0157
 R67  C06  C  C     0   0.499  -2.4429   0.3235  -0.0069
 R67  O03  O  OS    0  -0.675   1.8531  -0.7298  -1.2416
 R67  O07  O  OH1   0  -0.564  -3.3544  -0.6168  -0.0118
 R67  O08  O  O     0  -0.395  -2.6311   1.5092  -0.0168
 R67  O09  O  O     0  -0.311  -0.8513  -1.4534   0.0242
 R67  O10  O  OS    0  -0.675   1.8642  -0.7431   1.2704
 R67  S02  S  S     0   1.201   1.6912  -0.0123   0.0189
 R67  H1   H  HCH3  0   0.299   2.6126   1.9897  -0.8684
 R67  H2   H  HCH3  0   0.299   2.6179   1.9798   0.9209
 R67  H3   H  HCH3  0   0.317   3.7966   0.9959   0.0169
 R67  H4   H  HCH2  0   0.350  -0.0106   1.4160  -0.8435
 R67  H5   H  HCH2  0   0.352  -0.0123   1.3909   0.9183
 R67  H6   H  HOH1  0   0.500  -4.2460  -0.2328  -0.0209

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  1.775  0.020  1.775
 R67  S02  O03  double  1.459  0.020  1.459
 R67  S02  C04  single  1.798  0.020  1.798
 R67  S02  O10  double  1.460  0.020  1.460
 R67  C04  C05  single  1.504  0.020  1.504
 R67  O08  C06  double  1.201  0.020  1.201
 R67  C06  C05  single  1.535  0.020  1.535
 R67  C06  O07  single  1.310  0.020  1.310
 R67  C05  O09  double  1.197  0.020  1.197
 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
 R67  O07  H6   single  0.850  0.020  0.980

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   109.89  3.000
 R67  H3   C01  H1   109.84  3.000
 R67  H2   C01  H1   110.74  3.000
 R67  H3   C01  S02  106.68  3.000
 R67  H2   C01  S02  109.78  3.000
 R67  H1   C01  S02  109.83  3.000
 R67  H5   C04  H4   107.40  3.000
 R67  H5   C04  S02  108.54  3.000
 R67  H4   C04  S02  108.56  3.000
 R67  H5   C04  C05  110.38  3.000
 R67  H4   C04  C05  110.60  3.000
 R67  S02  C04  C05  111.24  3.000
 R67  O09  C05  C06  121.17  3.000
 R67  O09  C05  C04  124.83  3.000
 R67  C06  C05  C04  114.00  3.000
 R67  O08  C06  O07  126.87  3.000
 R67  O07  C06  C05  111.38  3.000
 R67  O08  C06  C05  121.75  3.000
 R67  H6   O07  C06  110.81  3.000
 R67  O10  S02  O03  118.77  3.000
 R67  O10  S02  C04  108.54  3.000
 R67  O03  S02  C04  108.42  3.000
 R67  O10  S02  C01  108.71  3.000
 R67  C04  S02  C01  102.38  3.000
 R67  O03  S02  C01  108.78  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  CONST_01  H6   O07  C06  C05   180.00   0.0  0
 R67  Var_01    C05  C04  S02  C01   179.56  30.0  3
 R67  Var_02    O08  C06  C05  C04     0.18  30.0  3
 R67  Var_03    S02  C04  C05  C06  -178.79  30.0  1
 R67  Var_04    H1   C01  S02  C04   -61.00  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
 R67  plan-2  H6   0.020

