# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 13:28:44 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-methoxy-2,3,6-trimethylbenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(c(C)c1C)[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
 02B  02B  '4-methoxy-2,3,6-trimethylbenzenesulfonic acid'  ligand  28  15  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_02B
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
 02B  S20   S  S      0   1.403   2.3647  -0.0589  -0.1470
 02B  O21   O  OS     0  -0.762   2.8352   0.3237   1.1998
 02B  O22   O  OS     0  -0.733   2.8251  -1.3983  -0.5483
 02B  C11   C  C      0  -0.380   0.5609  -0.1050  -0.0317
 02B  C12   C  C      0   0.117  -0.1325   1.1232   0.0241
 02B  C13   C  C      0  -0.058  -1.5290   1.1495  -0.0165
 02B  C14   C  C      0   0.396  -2.2275  -0.0637  -0.0217
 02B  C15   C  C1     0  -0.464  -1.5384  -1.2652   0.0054
 02B  C16   C  C      0   0.141  -0.1456  -1.3129  -0.0039
 02B  C17   C  CH3    0  -0.738   0.5704   2.4519   0.1540
 02B  C18   C  CH3    0  -0.739  -2.2868   2.4495  -0.0431
 02B  C10   C  CH3    0  -0.708   0.4601  -2.6923   0.0506
 02B  O11   O  O2     0  -0.470  -3.5728   0.0132  -0.0300
 02B  C19   C  CH3    0  -0.436  -4.3282  -1.1796  -0.0703
 02B  H151  H  H      0   0.270  -2.0786  -2.2023   0.0340
 02B  H171  H  HCH3   0   0.247   0.7371   2.9175  -0.8186
 02B  H172  H  HCH3   0   0.240  -0.0344   3.1397   0.7418
 02B  H173  H  HCH3   0   0.250   1.5312   2.3730   0.6502
 02B  H181  H  HCH3   0   0.246  -1.7951   3.1854  -0.6780
 02B  H182  H  HCH3   0   0.254  -3.2969   2.3203  -0.4232
 02B  H183  H  HCH3   0   0.245  -2.3728   2.8911   0.9531
 02B  H101  H  HCH3   0   0.238   1.2084  -2.7883   0.8339
 02B  H102  H  HCH3   0   0.231  -0.3248  -3.4205   0.2507
 02B  H103  H  HCH3   0   0.245   0.9393  -2.9693  -0.8857
 02B  H191  H  HCH3   0   0.228  -4.1066  -1.7757  -0.9593
 02B  H192  H  HCH3   0   0.227  -4.1668  -1.7995   0.8156
 02B  H193  H  HCH3   0   0.259  -5.3732  -0.8809  -0.1004
 02B  O1    O  OS    -1  -0.750   2.6656   0.9485  -1.1811

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
 02B  S20  O21   deloc     1.477  0.020  1.477
 02B  S20  O22   deloc     1.472  0.020  1.472
 02B  S20  C11   single    1.808  0.020  1.808
 02B  C11  C12   aromatic  1.411  0.020  1.411
 02B  C11  C16   aromatic  1.400  0.020  1.400
 02B  C12  C13   aromatic  1.397  0.020  1.397
 02B  C12  C17   single    1.509  0.020  1.509
 02B  C13  C14   aromatic  1.400  0.020  1.400
 02B  C13  C18   single    1.505  0.020  1.505
 02B  C14  C15   aromatic  1.385  0.020  1.385
 02B  C14  O11   single    1.348  0.020  1.348
 02B  C15  C16   aromatic  1.394  0.020  1.394
 02B  C15  H151  single    0.930  0.020  1.080
 02B  C16  C10   single    1.508  0.020  1.508
 02B  C17  H171  single    0.970  0.020  1.090
 02B  C17  H172  single    0.970  0.020  1.090
 02B  C17  H173  single    0.970  0.020  1.090
 02B  C18  H181  single    0.970  0.020  1.090
 02B  C18  H182  single    0.970  0.020  1.090
 02B  C18  H183  single    0.970  0.020  1.090
 02B  C10  H101  single    0.970  0.020  1.090
 02B  C10  H102  single    0.970  0.020  1.090
 02B  C10  H103  single    0.970  0.020  1.090
 02B  O11  C19   single    1.412  0.020  1.412
 02B  C19  H191  single    0.970  0.020  1.090
 02B  C19  H192  single    0.970  0.020  1.090
 02B  C19  H193  single    0.970  0.020  1.090
 02B  S20  O1    deloc     1.475  0.020  1.475

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
 02B  O1    S20  C11   105.41  3.000
 02B  O1    S20  O22   111.50  3.000
 02B  C11   S20  O22   107.83  3.000
 02B  O1    S20  O21   113.42  3.000
 02B  C11   S20  O21   105.44  3.000
 02B  O22   S20  O21   112.62  3.000
 02B  C16   C11  C12   120.15  3.000
 02B  C16   C11  S20   121.79  3.000
 02B  C12   C11  S20   118.06  3.000
 02B  C17   C12  C13   116.84  3.000
 02B  C17   C12  C11   122.74  3.000
 02B  C13   C12  C11   120.41  3.000
 02B  C18   C13  C14   119.82  3.000
 02B  C18   C13  C12   121.33  3.000
 02B  C14   C13  C12   118.84  3.000
 02B  O11   C14  C15   123.11  3.000
 02B  O11   C14  C13   116.66  3.000
 02B  C15   C14  C13   120.23  3.000
 02B  H151  C15  C16   118.00  3.000
 02B  H151  C15  C14   120.22  3.000
 02B  C16   C15  C14   121.78  3.000
 02B  C10   C16  C15   115.63  3.000
 02B  C10   C16  C11   125.99  3.000
 02B  C15   C16  C11   118.36  3.000
 02B  H173  C17  H172  106.93  3.000
 02B  H173  C17  H171  107.67  3.000
 02B  H172  C17  H171  107.26  3.000
 02B  H173  C17  C12   112.84  3.000
 02B  H172  C17  C12   110.13  3.000
 02B  H171  C17  C12   111.73  3.000
 02B  H183  C18  H182  107.07  3.000
 02B  H183  C18  H181  107.08  3.000
 02B  H182  C18  H181  107.22  3.000
 02B  H183  C18  C13   111.87  3.000
 02B  H182  C18  C13   111.81  3.000
 02B  H181  C18  C13   111.51  3.000
 02B  H103  C10  H102  107.78  3.000
 02B  H103  C10  H101  107.12  3.000
 02B  H102  C10  H101  107.73  3.000
 02B  H103  C10  C16   112.27  3.000
 02B  H102  C10  C16   109.20  3.000
 02B  H101  C10  C16   112.54  3.000
 02B  C19   O11  C14   119.07  3.000
 02B  H193  C19  H192  108.67  3.000
 02B  H193  C19  H191  108.79  3.000
 02B  H192  C19  H191  108.66  3.000
 02B  H193  C19  O11   106.42  3.000
 02B  H192  C19  O11   112.14  3.000
 02B  H191  C19  O11   112.04  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
 02B  CONST_01  C14   C13  C12  C11    0.00   0.0  0
 02B  CONST_02  C14   C15  C16  C11    0.00   0.0  0
 02B  CONST_03  C15   C16  C11  C12    0.00   0.0  0
 02B  CONST_04  C15   C14  C13  C12    0.00   0.0  0
 02B  CONST_05  C16   C11  C12  C13    0.00   0.0  0
 02B  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 02B  CONST_07  C13   C12  C11  S20  180.00   0.0  0
 02B  CONST_08  C15   C16  C11  S20  180.00   0.0  0
 02B  CONST_09  C18   C13  C12  C11  180.00   0.0  0
 02B  CONST_10  C10   C16  C11  C12  180.00   0.0  0
 02B  CONST_11  O11   C14  C13  C12  180.00   0.0  0
 02B  CONST_12  C17   C12  C13  C14  180.00   0.0  0
 02B  CONST_13  C10   C16  C15  C14  180.00   0.0  0
 02B  CONST_14  C18   C13  C14  C15  180.00   0.0  0
 02B  CONST_15  C17   C12  C11  C16  180.00   0.0  0
 02B  CONST_16  O11   C14  C15  C16  180.00   0.0  0
 02B  CONST_17  H151  C15  C16  C11  180.00   0.0  0
 02B  Var_01    C12   C11  S20  O21   74.30  30.0  2
 02B  Var_02    H171  C17  C12  C11   94.46  30.0  2
 02B  Var_03    H101  C10  C16  C11   49.83  30.0  2
 02B  Var_04    H181  C18  C13  C12   39.62  30.0  2
 02B  Var_05    H191  C19  O11  C14  -59.52  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
 02B  plan-1  S20   0.020
 02B  plan-1  C11   0.020
 02B  plan-1  C12   0.020
 02B  plan-1  C13   0.020
 02B  plan-1  C14   0.020
 02B  plan-1  C15   0.020
 02B  plan-1  C16   0.020
 02B  plan-1  C17   0.020
 02B  plan-1  C18   0.020
 02B  plan-1  C10   0.020
 02B  plan-1  O11   0.020
 02B  plan-1  H151  0.020

