# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:15:54 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  29  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   1.440   2.3449  -0.1453   0.0182
 02B  O21   O  OS    0  -0.646   2.9170   0.4992   1.1889
 02B  O22   O  OS    0  -0.629   2.8621  -1.4519  -0.3305
 02B  C11   C  CR6   0  -0.407   0.5749  -0.1401   0.0660
 02B  C12   C  CR6   0   0.161  -0.0957   1.1043   0.0980
 02B  C13   C  CR6   0  -0.060  -1.4870   1.1347   0.0206
 02B  C14   C  CR6   0   0.428  -2.1921  -0.0771  -0.0071
 02B  C15   C  CR16  0  -0.467  -1.5151  -1.2876   0.0323
 02B  C16   C  CR6   0   0.179  -0.1279  -1.3539   0.0608
 02B  C17   C  CH3   0  -0.751   0.6033   2.4349   0.2073
 02B  C18   C  CH3   0  -0.738  -2.2334   2.4392  -0.0219
 02B  C10   C  CH3   0  -0.721   0.4643  -2.7376   0.1140
 02B  O11   O  O2    0  -0.461  -3.5268   0.0090  -0.0551
 02B  C19   C  CH3   0  -0.442  -4.2987  -1.1749  -0.1444
 02B  H151  H  HCR6  0   0.284  -2.0656  -2.2183   0.0403
 02B  H171  H  HCH3  0   0.263   0.6872   2.9143  -0.7697
 02B  H172  H  HCH3  0   0.261   0.0268   3.1039   0.8434
 02B  H173  H  HCH3  0   0.258   1.5955   2.3818   0.6386
 02B  H181  H  HCH3  0   0.251  -1.7362   3.1620  -0.6673
 02B  H182  H  HCH3  0   0.261  -3.2454   2.3138  -0.3966
 02B  H183  H  HCH3  0   0.253  -2.3095   2.8911   0.9702
 02B  H101  H  HCH3  0   0.251   1.1736  -2.8593   0.9295
 02B  H102  H  HCH3  0   0.249  -0.3361  -3.4590   0.2645
 02B  H103  H  HCH3  0   0.258   0.9749  -3.0017  -0.8100
 02B  H191  H  HCH3  0   0.235  -4.0514  -1.7537  -1.0371
 02B  H192  H  HCH3  0   0.235  -4.1759  -1.8097   0.7360
 02B  H193  H  HCH3  0   0.266  -5.3361  -0.8576  -0.2060
 02B  O1    O  OS    0  -0.711   2.5560   0.8060  -1.2588
 02B  H1    H  H     0   0.501   3.3853   1.3094  -1.1910

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   double    1.454  0.020  1.454
 02B  S20  O22   double    1.448  0.020  1.448
 02B  S20  C11   single    1.771  0.020  1.771
 02B  C11  C12   aromatic  1.414  0.020  1.414
 02B  C11  C16   aromatic  1.403  0.020  1.403
 02B  C12  C13   aromatic  1.394  0.020  1.394
 02B  C12  C17   single    1.507  0.020  1.507
 02B  C13  C14   aromatic  1.402  0.020  1.402
 02B  C13  C18   single    1.504  0.020  1.504
 02B  C14  C15   aromatic  1.388  0.020  1.388
 02B  C14  O11   single    1.338  0.020  1.338
 02B  C15  C16   aromatic  1.389  0.020  1.389
 02B  C15  H151  single    0.930  0.020  1.080
 02B  C16  C10   single    1.506  0.020  1.506
 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    1.416  0.020  1.416
 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    single    1.606  0.020  1.606
 02B  O1   H1    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
 02B  O1    S20  C11    98.69  3.000
 02B  O1    S20  O22   107.22  3.000
 02B  C11   S20  O22   111.48  3.000
 02B  O1    S20  O21   109.02  3.000
 02B  C11   S20  O21   111.74  3.000
 02B  O22   S20  O21   116.97  3.000
 02B  C16   C11  C12   121.60  3.000
 02B  C16   C11  S20   119.89  3.000
 02B  C12   C11  S20   118.51  3.000
 02B  C17   C12  C13   116.60  3.000
 02B  C17   C12  C11   123.96  3.000
 02B  C13   C12  C11   119.43  3.000
 02B  C18   C13  C14   119.97  3.000
 02B  C18   C13  C12   121.07  3.000
 02B  C14   C13  C12   118.96  3.000
 02B  O11   C14  C15   122.94  3.000
 02B  O11   C14  C13   116.52  3.000
 02B  C15   C14  C13   120.53  3.000
 02B  H151  C15  C16   117.85  3.000
 02B  H151  C15  C14   120.18  3.000
 02B  C16   C15  C14   121.97  3.000
 02B  C10   C16  C15   115.93  3.000
 02B  C10   C16  C11   126.72  3.000
 02B  C15   C16  C11   117.34  3.000
 02B  H173  C17  H172  106.42  3.000
 02B  H173  C17  H171  107.92  3.000
 02B  H172  C17  H171  107.09  3.000
 02B  H173  C17  C12   114.24  3.000
 02B  H172  C17  C12   109.84  3.000
 02B  H171  C17  C12   111.01  3.000
 02B  H183  C18  H182  107.22  3.000
 02B  H183  C18  H181  107.18  3.000
 02B  H182  C18  H181  107.31  3.000
 02B  H183  C18  C13   111.57  3.000
 02B  H182  C18  C13   111.84  3.000
 02B  H181  C18  C13   111.46  3.000
 02B  H103  C10  H102  107.57  3.000
 02B  H103  C10  H101  107.66  3.000
 02B  H102  C10  H101  107.57  3.000
 02B  H103  C10  C16   112.18  3.000
 02B  H102  C10  C16   108.95  3.000
 02B  H101  C10  C16   112.69  3.000
 02B  C19   O11  C14   119.48  3.000
 02B  H193  C19  H192  108.83  3.000
 02B  H193  C19  H191  108.93  3.000
 02B  H192  C19  H191  108.99  3.000
 02B  H193  C19  O11   106.25  3.000
 02B  H192  C19  O11   111.95  3.000
 02B  H191  C19  O11   111.79  3.000
 02B  H1    O1   S20   111.30  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   60.78  30.0  2
 02B  Var_02    H171  C17  C12  C11   99.64  30.0  2
 02B  Var_03    H101  C10  C16  C11   51.20  30.0  2
 02B  Var_04    H181  C18  C13  C12   41.49  30.0  2
 02B  Var_05    H191  C19  O11  C14  -59.26  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

