# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 01:07:51 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: (4-methylphenyl) hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O[S](O)(=O)=O)cc1
#
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
 6EI  6EI  "(4-methylphenyl) hydrogen sulfate"  ligand  19  12  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6EI
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
 6EI  C6    C  CR6    0   0.090  3.1652  -6.3843  -24.9207
 6EI  C7    C  CR6    0   0.323  3.5417  -7.1946  -22.2637
 6EI  S1    S  S      0   1.552  4.9941  -7.0626  -20.0975
 6EI  O2    O  OC2    0  -0.633  3.6679  -7.6158  -20.9670
 6EI  O3    O  OS     0  -0.721  4.9466  -5.6088  -20.2319
 6EI  O4    O  OS    -1  -0.717  4.6643  -7.5792  -18.7749
 6EI  O5    O  OS     0  -0.717  6.1478  -7.6899  -20.7389
 6EI  C8    C  CR16   0  -0.301  2.4422  -5.8030  -23.8835
 6EI  C9    C  CR16   0  -0.288  4.0820  -7.3836  -24.5954
 6EI  C10   C  CR16   0  -0.307  2.6315  -6.1924  -22.5641
 6EI  C11   C  CR16   0  -0.300  4.2720  -7.7929  -23.2850
 6EI  C12   C  CH3    0  -0.721  2.9667  -5.9605  -26.3474
 6EI  HC8   H  HCR6   0   0.248  1.7200  -5.0261  -24.1052
 6EI  HC9   H  HCR6   0   0.247  4.6582  -7.8568  -25.3824
 6EI  HC10  H  HCR6   0   0.257  2.0581  -5.7303  -21.7706
 6EI  HC11  H  HCR6   0   0.259  4.9771  -8.5823  -23.0600
 6EI  H12C  H  HCH3   0   0.243  2.6302  -6.7931  -26.9675
 6EI  H12B  H  HCH3   0   0.243  2.2256  -5.1663  -26.4283
 6EI  H12A  H  HCH3   0   0.243  3.8958  -5.5928  -26.7858

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
 6EI  C12  C6    single    1.501  0.020  1.501
 6EI  C6   C9    aromatic  1.395  0.020  1.395
 6EI  C6   C8    aromatic  1.392  0.020  1.392
 6EI  C9   C11   aromatic  1.386  0.020  1.386
 6EI  C8   C10   aromatic  1.389  0.020  1.389
 6EI  C11  C7    aromatic  1.391  0.020  1.391
 6EI  C10  C7    aromatic  1.387  0.020  1.387
 6EI  C7   O2    single    1.369  0.020  1.369
 6EI  O2   S1    single    1.680  0.020  1.680
 6EI  O5   S1    deloc     1.461  0.020  1.461
 6EI  O3   S1    deloc     1.461  0.020  1.461
 6EI  S1   O4    deloc     1.458  0.020  1.458
 6EI  C8   HC8   single    0.930  0.020  1.080
 6EI  C9   HC9   single    0.930  0.020  1.080
 6EI  C10  HC10  single    0.930  0.020  1.080
 6EI  C11  HC11  single    0.930  0.020  1.080
 6EI  C12  H12C  single    0.970  0.020  1.090
 6EI  C12  H12B  single    0.970  0.020  1.090
 6EI  C12  H12A  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
 6EI  C12   C6   C9    120.72  3.000
 6EI  C9    C6   C8    117.84  3.000
 6EI  C12   C6   C8    121.44  3.000
 6EI  C11   C7   C10   119.77  3.000
 6EI  C10   C7   O2    119.21  3.000
 6EI  C11   C7   O2    120.97  3.000
 6EI  O5    S1   O4    115.13  3.000
 6EI  O4    S1   O3    115.39  3.000
 6EI  O5    S1   O3    114.36  3.000
 6EI  O4    S1   O2    100.04  3.000
 6EI  O3    S1   O2    104.74  3.000
 6EI  O5    S1   O2    104.76  3.000
 6EI  S1    O2   C7    117.50  3.000
 6EI  HC8   C8   C10   119.09  3.000
 6EI  HC8   C8   C6    119.56  3.000
 6EI  C10   C8   C6    121.35  3.000
 6EI  HC9   C9   C11   118.99  3.000
 6EI  HC9   C9   C6    119.52  3.000
 6EI  C11   C9   C6    121.49  3.000
 6EI  HC10  C10  C8    120.30  3.000
 6EI  HC10  C10  C7    119.82  3.000
 6EI  C8    C10  C7    119.86  3.000
 6EI  HC11  C11  C9    120.09  3.000
 6EI  HC11  C11  C7    120.22  3.000
 6EI  C9    C11  C7    119.68  3.000
 6EI  H12A  C12  H12B  107.69  3.000
 6EI  H12A  C12  H12C  106.93  3.000
 6EI  H12B  C12  H12C  107.72  3.000
 6EI  H12A  C12  C6    111.36  3.000
 6EI  H12B  C12  C6    111.49  3.000
 6EI  H12C  C12  C6    111.42  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
 6EI  CONST_01  C7    C11  C9   C6      0.00   0.0  0
 6EI  CONST_02  C7    C10  C8   C6      0.00   0.0  0
 6EI  CONST_03  C11   C9   C6   C8      0.00   0.0  0
 6EI  CONST_04  C11   C7   C10  C8      0.00   0.0  0
 6EI  CONST_05  C10   C8   C6   C9      0.00   0.0  0
 6EI  CONST_06  C10   C7   C11  C9      0.00   0.0  0
 6EI  CONST_07  C9    C11  C7   O2    180.00   0.0  0
 6EI  CONST_08  C8    C10  C7   O2    180.00   0.0  0
 6EI  CONST_09  C12   C6   C8   C10   180.00   0.0  0
 6EI  CONST_10  C12   C6   C9   C11   180.00   0.0  0
 6EI  CONST_11  HC11  C11  C9   C6    180.00   0.0  0
 6EI  CONST_12  HC10  C10  C8   C6    180.00   0.0  0
 6EI  CONST_13  HC9   C9   C11  C7    180.00   0.0  0
 6EI  CONST_14  HC8   C8   C10  C7    180.00   0.0  0
 6EI  CONST_15  HC9   C9   C6   C8    180.00   0.0  0
 6EI  CONST_16  HC8   C8   C6   C9    180.00   0.0  0
 6EI  CONST_17  HC11  C11  C7   C10   180.00   0.0  0
 6EI  CONST_18  HC10  C10  C7   C11   180.00   0.0  0
 6EI  Var_01    C11   C7   O2   S1     80.13  30.0  2
 6EI  Var_02    C10   C7   O2   S1   -102.46  30.0  2
 6EI  Var_03    H12C  C12  C6   C8   -119.54  30.0  2
 6EI  Var_04    H12B  C12  C6   C8      0.85  30.0  2
 6EI  Var_05    H12A  C12  C6   C8    121.16  30.0  2
 6EI  Var_06    H12C  C12  C6   C9     60.17  30.0  2
 6EI  Var_07    H12B  C12  C6   C9   -179.44  30.0  2
 6EI  Var_08    H12A  C12  C6   C9    -59.13  30.0  2
 6EI  Var_09    O5    S1   O2   C7    -67.48  30.0  3
 6EI  Var_10    O3    S1   O2   C7     53.20  30.0  3
 6EI  Var_11    O4    S1   O2   C7    173.00  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
 6EI  plan-1  C6    0.020
 6EI  plan-1  C7    0.020
 6EI  plan-1  O2    0.020
 6EI  plan-1  C8    0.020
 6EI  plan-1  C9    0.020
 6EI  plan-1  C10   0.020
 6EI  plan-1  C11   0.020
 6EI  plan-1  C12   0.020
 6EI  plan-1  HC8   0.020
 6EI  plan-1  HC9   0.020
 6EI  plan-1  HC10  0.020
 6EI  plan-1  HC11  0.020

