# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 01:51:39 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-methylbenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](O)(=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
 TSU  TSU  '4-methylbenzenesulfonic acid'  ligand  19  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TSU
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
 TSU  S    S  S     0   1.467  -1.7991   0.0101  -0.1193
 TSU  O1   O  OS    0  -0.641  -2.2770  -1.2144  -0.7310
 TSU  O2   O  OS    0  -0.641  -2.2658   1.2766  -0.6487
 TSU  O3   O  OS    0  -0.716  -2.1018  -0.0412   1.4537
 TSU  C1   C  CR6   0  -0.252  -0.0449   0.0008  -0.0403
 TSU  C2   C  CR16  0  -0.208   0.6294  -1.2136  -0.0047
 TSU  C3   C  CR16  0  -0.282   2.0112  -1.2095   0.0556
 TSU  C4   C  CR6   0   0.114   2.7296  -0.0133   0.0769
 TSU  C5   C  CR16  0  -0.290   2.0252   1.1882   0.0418
 TSU  C6   C  CR16  0  -0.207   0.6412   1.2064  -0.0173
 TSU  C7   C  CH3   0  -0.722   4.2269  -0.0288   0.1141
 TSU  HO3  H  H     0   0.504  -3.0599  -0.0454   1.6292
 TSU  H2   H  HCR6  0   0.286   0.0923  -2.1523  -0.0268
 TSU  H3   H  HCR6  0   0.267   2.5413  -2.1534   0.0846
 TSU  H5   H  HCR6  0   0.268   2.5649   2.1267   0.0600
 TSU  H6   H  HCR6  0   0.286   0.1149   2.1507  -0.0488
 TSU  H71  H  HCH3  0   0.260   4.6315  -0.2813  -0.8678
 TSU  H72  H  HCH3  0   0.251   4.6320   0.9405   0.3995
 TSU  H73  H  HCH3  0   0.254   4.5976  -0.7756   0.8157

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
 TSU  S   O1   double    1.450  0.020  1.450
 TSU  S   O2   double    1.450  0.020  1.450
 TSU  S   O3   single    1.603  0.020  1.603
 TSU  S   C1   single    1.756  0.020  1.756
 TSU  O3  HO3  single    0.850  0.020  0.980
 TSU  C1  C2   aromatic  1.390  0.020  1.390
 TSU  C1  C6   aromatic  1.387  0.020  1.387
 TSU  C2  C3   aromatic  1.383  0.020  1.383
 TSU  C2  H2   single    0.930  0.020  1.080
 TSU  C3  C4   aromatic  1.396  0.020  1.396
 TSU  C3  H3   single    0.930  0.020  1.080
 TSU  C4  C5   aromatic  1.393  0.020  1.393
 TSU  C4  C7   single    1.498  0.020  1.498
 TSU  C5  C6   aromatic  1.385  0.020  1.385
 TSU  C5  H5   single    0.930  0.020  1.080
 TSU  C6  H6   single    0.930  0.020  1.080
 TSU  C7  H71  single    0.970  0.020  1.090
 TSU  C7  H72  single    0.970  0.020  1.090
 TSU  C7  H73  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
 TSU  C1   S   O3    98.30  3.000
 TSU  C1   S   O2   110.04  3.000
 TSU  O3   S   O2   109.00  3.000
 TSU  C1   S   O1   110.11  3.000
 TSU  O3   S   O1   108.95  3.000
 TSU  O2   S   O1   118.53  3.000
 TSU  HO3  O3  S    111.27  3.000
 TSU  C6   C1  C2   121.27  3.000
 TSU  C6   C1  S    119.36  3.000
 TSU  C2   C1  S    119.38  3.000
 TSU  H2   C2  C3   119.97  3.000
 TSU  H2   C2  C1   121.13  3.000
 TSU  C3   C2  C1   118.91  3.000
 TSU  H3   C3  C4   119.66  3.000
 TSU  H3   C3  C2   119.18  3.000
 TSU  C4   C3  C2   121.16  3.000
 TSU  C7   C4  C5   120.99  3.000
 TSU  C7   C4  C3   120.40  3.000
 TSU  C5   C4  C3   118.60  3.000
 TSU  H5   C5  C6   119.16  3.000
 TSU  H5   C5  C4   119.67  3.000
 TSU  C6   C5  C4   121.16  3.000
 TSU  H6   C6  C5   119.93  3.000
 TSU  H6   C6  C1   121.17  3.000
 TSU  C5   C6  C1   118.91  3.000
 TSU  H73  C7  H72  108.35  3.000
 TSU  H73  C7  H71  107.13  3.000
 TSU  H72  C7  H71  107.69  3.000
 TSU  H73  C7  C4   111.30  3.000
 TSU  H72  C7  C4   111.67  3.000
 TSU  H71  C7  C4   110.52  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
 TSU  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 TSU  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 TSU  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 TSU  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 TSU  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 TSU  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 TSU  CONST_07  C3   C2  C1  S   180.00   0.0  0
 TSU  CONST_08  C5   C6  C1  S   180.00   0.0  0
 TSU  CONST_09  C7   C4  C3  C2  180.00   0.0  0
 TSU  CONST_10  C7   C4  C5  C6  180.00   0.0  0
 TSU  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 TSU  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 TSU  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 TSU  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 TSU  Var_01    C2   C1  S   O1  -25.90  30.0  2
 TSU  Var_02    H71  C7  C4  C3   75.76  30.0  2

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
 TSU  plan-1  S   0.020
 TSU  plan-1  C1  0.020
 TSU  plan-1  C2  0.020
 TSU  plan-1  C3  0.020
 TSU  plan-1  C4  0.020
 TSU  plan-1  C5  0.020
 TSU  plan-1  C6  0.020
 TSU  plan-1  C7  0.020
 TSU  plan-1  H2  0.020
 TSU  plan-1  H3  0.020
 TSU  plan-1  H5  0.020
 TSU  plan-1  H6  0.020

