# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 19:24:36 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (methylsulfonyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccccc1
#
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
 SML  SML  '(methylsulfonyl)benzene  '  ligand  18  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_SML
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
 SML  C32   C  CH3   0  -0.789   0.0105  -1.6094   1.9460
 SML  S33   S  S     0   1.215   0.0126   0.1020   1.4647
 SML  O34   O  OS    0  -0.670  -1.2436   0.7042   1.9072
 SML  O35   O  OS    0  -0.670   1.2712   0.7009   1.9049
 SML  C36   C  CR6   0  -0.198   0.0112   0.0445  -0.3091
 SML  C37   C  CR16  0  -0.232  -1.2017   0.0179  -0.9846
 SML  C38   C  CR16  0  -0.241  -1.1952  -0.0359  -2.3704
 SML  C39   C  CR16  0  -0.235   0.0095  -0.0587  -3.0613
 SML  C40   C  CR16  0  -0.241   1.2150  -0.0281  -2.3722
 SML  C41   C  CR16  0  -0.232   1.2232   0.0256  -0.9864
 SML  H321  H  HCH3  0   0.296   0.9003  -2.0968   1.5545
 SML  H322  H  HCH3  0   0.311   0.0158  -1.6404   3.0353
 SML  H323  H  HCH3  0   0.296  -0.8856  -2.0922   1.5632
 SML  H371  H  HCR6  0   0.285  -2.1397   0.0421  -0.4463
 SML  H381  H  HCR6  0   0.274  -2.1324  -0.0559  -2.9099
 SML  H391  H  HCR6  0   0.274   0.0087  -0.0976  -4.1424
 SML  H401  H  HCR6  0   0.274   2.1515  -0.0418  -2.9133
 SML  H411  H  HCR6  0   0.285   2.1617   0.0557  -0.4493

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
 SML  C32  S33   single    1.778  0.020  1.778
 SML  C32  H321  single    0.970  0.020  1.090
 SML  C32  H322  single    0.970  0.020  1.090
 SML  C32  H323  single    0.970  0.020  1.090
 SML  S33  O34   double    1.462  0.020  1.462
 SML  S33  O35   double    1.462  0.020  1.462
 SML  S33  C36   single    1.775  0.020  1.775
 SML  C36  C37   aromatic  1.389  0.020  1.389
 SML  C36  C41   aromatic  1.389  0.020  1.389
 SML  C37  C38   aromatic  1.387  0.020  1.387
 SML  C37  H371  single    0.930  0.020  1.080
 SML  C38  C39   aromatic  1.389  0.020  1.389
 SML  C38  H381  single    0.930  0.020  1.080
 SML  C39  C40   aromatic  1.389  0.020  1.389
 SML  C39  H391  single    0.930  0.020  1.080
 SML  C40  C41   aromatic  1.387  0.020  1.387
 SML  C40  H401  single    0.930  0.020  1.080
 SML  C41  H411  single    0.930  0.020  1.080

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
 SML  H323  C32  H322  110.08  3.000
 SML  H323  C32  H321  110.39  3.000
 SML  H322  C32  H321  110.07  3.000
 SML  H323  C32  S33   109.45  3.000
 SML  H322  C32  S33   107.34  3.000
 SML  H321  C32  S33   109.45  3.000
 SML  C36   S33  O35   108.36  3.000
 SML  C36   S33  O34   108.38  3.000
 SML  O35   S33  O34   118.69  3.000
 SML  C36   S33  C32   103.85  3.000
 SML  O35   S33  C32   108.29  3.000
 SML  O34   S33  C32   108.28  3.000
 SML  C41   C36  C37   121.65  3.000
 SML  C41   C36  S33   119.17  3.000
 SML  C37   C36  S33   119.18  3.000
 SML  H371  C37  C38   120.14  3.000
 SML  H371  C37  C36   120.99  3.000
 SML  C38   C37  C36   118.87  3.000
 SML  H381  C38  C39   120.21  3.000
 SML  H381  C38  C37   119.68  3.000
 SML  C39   C38  C37   120.11  3.000
 SML  H391  C39  C40   119.81  3.000
 SML  H391  C39  C38   119.81  3.000
 SML  C40   C39  C38   120.38  3.000
 SML  H401  C40  C41   119.69  3.000
 SML  H401  C40  C39   120.20  3.000
 SML  C41   C40  C39   120.11  3.000
 SML  H411  C41  C40   120.16  3.000
 SML  H411  C41  C36   120.97  3.000
 SML  C40   C41  C36   118.87  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
 SML  CONST_01  C39   C38  C37  C36    0.00   0.0  0
 SML  CONST_02  C39   C40  C41  C36    0.00   0.0  0
 SML  CONST_03  C40   C41  C36  C37    0.00   0.0  0
 SML  CONST_04  C40   C39  C38  C37    0.00   0.0  0
 SML  CONST_05  C41   C36  C37  C38    0.00   0.0  0
 SML  CONST_06  C41   C40  C39  C38    0.00   0.0  0
 SML  CONST_07  C38   C37  C36  S33  180.00   0.0  0
 SML  CONST_08  C40   C41  C36  S33  180.00   0.0  0
 SML  CONST_09  H381  C38  C37  C36  180.00   0.0  0
 SML  CONST_10  H401  C40  C41  C36  180.00   0.0  0
 SML  CONST_11  H411  C41  C36  C37  180.00   0.0  0
 SML  CONST_12  H391  C39  C38  C37  180.00   0.0  0
 SML  CONST_13  H371  C37  C38  C39  180.00   0.0  0
 SML  Var_01    C37   C36  S33  C32   89.70  30.0  2
 SML  Var_02    H321  C32  S33  C36   60.31  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
 SML  plan-1  S33   0.020
 SML  plan-1  C36   0.020
 SML  plan-1  C37   0.020
 SML  plan-1  C38   0.020
 SML  plan-1  C39   0.020
 SML  plan-1  C40   0.020
 SML  plan-1  C41   0.020
 SML  plan-1  H371  0.020
 SML  plan-1  H381  0.020
 SML  plan-1  H391  0.020
 SML  plan-1  H401  0.020
 SML  plan-1  H411  0.020

