# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:06:22 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-methylpropane-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[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
 TSM  TSM  '2-methylpropane-2-sulfonic acid'  ligand  17  8  .  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_TSM
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
 TSM  S    S  S      0   1.427   0.7461  -0.0077  -0.0752
 TSM  O1S  O  OS     0  -0.770   1.0903  -1.2429  -0.8123
 TSM  O2S  O  OS     0  -0.770   1.1079   1.2189  -0.8188
 TSM  C    C  CT     0  -0.279  -1.0776   0.0056   0.0622
 TSM  C1   C  CH3    0  -0.642  -1.4975   1.2615   0.8184
 TSM  C2   C  CH3    0  -0.642  -1.6661   0.0104  -1.3454
 TSM  C3   C  CH3    0  -0.642  -1.5154  -1.2445   0.8180
 TSM  H11  H  HCH3   0   0.234  -1.1460   2.1656   0.3214
 TSM  H12  H  HCH3   0   0.229  -2.5869   1.3123   0.8684
 TSM  H13  H  HCH3   0   0.234  -1.1188   1.2608   1.8402
 TSM  H21  H  HCH3   0   0.233  -1.3699  -0.8751  -1.9073
 TSM  H22  H  HCH3   0   0.229  -2.7561   0.0177  -1.2847
 TSM  H23  H  HCH3   0   0.234  -1.3580   0.8926  -1.9060
 TSM  H31  H  HCH3   0   0.233  -1.1268  -1.2552   1.8361
 TSM  H32  H  HCH3   0   0.229  -2.6051  -1.2734   0.8787
 TSM  H33  H  HCH3   0   0.234  -1.1869  -2.1534   0.3142
 TSM  O3   O  OS    -1  -0.770   1.2632  -0.0075   1.3106

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
 TSM  S   O1S  deloc   1.479  0.020  1.479
 TSM  S   O2S  deloc   1.479  0.020  1.479
 TSM  S   C    single  1.829  0.020  1.829
 TSM  C   C1   single  1.525  0.020  1.525
 TSM  C   C2   single  1.526  0.020  1.526
 TSM  C   C3   single  1.525  0.020  1.525
 TSM  C1  H11  single  0.970  0.020  1.090
 TSM  C1  H12  single  0.970  0.020  1.090
 TSM  C1  H13  single  0.970  0.020  1.090
 TSM  C2  H21  single  0.970  0.020  1.090
 TSM  C2  H22  single  0.970  0.020  1.090
 TSM  C2  H23  single  0.970  0.020  1.090
 TSM  C3  H31  single  0.970  0.020  1.090
 TSM  C3  H32  single  0.970  0.020  1.090
 TSM  C3  H33  single  0.970  0.020  1.090
 TSM  O3  S    deloc   1.479  0.020  1.479

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
 TSM  O3   S   C    106.15  3.000
 TSM  O3   S   O2S  112.67  3.000
 TSM  C    S   O2S  106.00  3.000
 TSM  O3   S   O1S  112.68  3.000
 TSM  C    S   O1S  105.99  3.000
 TSM  O2S  S   O1S  112.65  3.000
 TSM  C3   C   C2   110.43  3.000
 TSM  C3   C   C1   110.51  3.000
 TSM  C2   C   C1   110.41  3.000
 TSM  C3   C   S    108.52  3.000
 TSM  C2   C   S    108.38  3.000
 TSM  C1   C   S    108.53  3.000
 TSM  H13  C1  H12  107.69  3.000
 TSM  H13  C1  H11  108.43  3.000
 TSM  H12  C1  H11  107.70  3.000
 TSM  H13  C1  C    111.64  3.000
 TSM  H12  C1  C    109.62  3.000
 TSM  H11  C1  C    111.61  3.000
 TSM  H23  C2  H22  107.79  3.000
 TSM  H23  C2  H21  108.40  3.000
 TSM  H22  C2  H21  107.79  3.000
 TSM  H23  C2  C    111.60  3.000
 TSM  H22  C2  C    109.50  3.000
 TSM  H21  C2  C    111.61  3.000
 TSM  H33  C3  H32  107.73  3.000
 TSM  H33  C3  H31  108.42  3.000
 TSM  H32  C3  H31  107.68  3.000
 TSM  H33  C3  C    111.60  3.000
 TSM  H32  C3  C    109.62  3.000
 TSM  H31  C3  C    111.63  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
 TSM  Var_01  C1   C   S  O1S  179.94  30.0  3
 TSM  Var_02  H11  C1  C  S     58.02  30.0  3
 TSM  Var_03  H21  C2  C  S     60.69  30.0  3
 TSM  Var_04  H31  C3  C  S     62.82  30.0  3

