# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 03:16:39 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: methyl 3-(methylsulfonylamino)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cccc(N[S](C)(=O)=O)c1
#
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
 6SU  6SU  'methyl 3-(methylsulfonylamino)benzoate'  ligand  26  15  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6SU
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
 6SU  O3   O  OS    0  -0.660  -4.1674  -0.9083   0.2758
 6SU  C4   C  CR16  0  -0.244   0.6605   2.4529   0.2330
 6SU  C5   C  CR16  0  -0.243  -0.5498   1.8311   0.4948
 6SU  C6   C  CR6   0   0.303  -0.6138   0.4415   0.5422
 6SU  C7   C  CR16  0  -0.298   0.5345  -0.3119   0.3458
 6SU  C8   C  CH3   0  -0.796  -2.3986  -1.2998  -1.6358
 6SU  S    S  S     0   1.316  -3.0307  -0.2532  -0.3467
 6SU  O2   O  OS    0  -0.653  -3.1707   1.0906  -0.8798
 6SU  N    N  NC1   0  -0.822  -1.8473  -0.1965   0.8255
 6SU  C3   C  CR16  0  -0.267   1.8131   1.7061   0.0412
 6SU  C2   C  CR6   0  -0.080   1.7535   0.3163   0.1065
 6SU  C1   C  C     0   0.604   2.9506  -0.5439  -0.0865
 6SU  O1   O  O     0  -0.445   2.9210  -1.7502  -0.0454
 6SU  O    O  O2    0  -0.455   4.0484   0.1563  -0.3087
 6SU  C    C  CH3   0  -0.424   5.2638  -0.5645  -0.5159
 6SU  H2   H  HCR6  0   0.278  -1.4364   2.4212   0.6780
 6SU  H3   H  HCR6  0   0.276   0.4796  -1.3927   0.3842
 6SU  H4   H  HCH3  0   0.312  -3.1494  -1.3499  -2.4227
 6SU  H5   H  HCH3  0   0.294  -1.4794  -0.8738  -2.0326
 6SU  H6   H  HCH3  0   0.297  -2.2141  -2.2928  -1.2329
 6SU  H7   H  HNC1  0   0.423  -1.7631  -1.0831   1.3134
 6SU  H8   H  HCR6  0   0.271   2.7472   2.2140  -0.1523
 6SU  H9   H  HCH3  0   0.243   5.1976  -1.2101  -1.3911
 6SU  H10  H  HCH3  0   0.255   6.0300   0.1872  -0.6791
 6SU  H11  H  HCH3  0   0.242   5.5231  -1.1632   0.3567
 6SU  H1   H  HCR6  0   0.273   0.7087   3.5325   0.1948

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
 6SU  O1  C1   double    1.207  0.020  1.207
 6SU  C   O    single    1.428  0.020  1.428
 6SU  C1  O    single    1.321  0.020  1.321
 6SU  C1  C2   single    1.487  0.020  1.487
 6SU  C3  C2   aromatic  1.393  0.020  1.393
 6SU  C3  C4   aromatic  1.387  0.020  1.387
 6SU  C2  C7   aromatic  1.392  0.020  1.392
 6SU  C4  C5   aromatic  1.386  0.020  1.386
 6SU  C7  C6   aromatic  1.387  0.020  1.387
 6SU  C5  C6   aromatic  1.392  0.020  1.392
 6SU  C6  N    single    1.417  0.020  1.417
 6SU  C8  S    single    1.777  0.020  1.777
 6SU  N   S    single    1.667  0.020  1.667
 6SU  S   O3   double    1.452  0.020  1.452
 6SU  S   O2   double    1.452  0.020  1.452
 6SU  C4  H1   single    0.930  0.020  1.080
 6SU  C5  H2   single    0.930  0.020  1.080
 6SU  C7  H3   single    0.930  0.020  1.080
 6SU  C8  H4   single    0.970  0.020  1.090
 6SU  C8  H5   single    0.970  0.020  1.090
 6SU  C8  H6   single    0.970  0.020  1.090
 6SU  N   H7   single    0.890  0.020  1.040
 6SU  C3  H8   single    0.930  0.020  1.080
 6SU  C   H9   single    0.970  0.020  1.090
 6SU  C   H10  single    0.970  0.020  1.090
 6SU  C   H11  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
 6SU  H1   C4  C3   119.71  3.000
 6SU  H1   C4  C5   119.58  3.000
 6SU  C3   C4  C5   120.70  3.000
 6SU  H2   C5  C6   120.11  3.000
 6SU  H2   C5  C4   120.24  3.000
 6SU  C6   C5  C4   119.64  3.000
 6SU  N    C6  C7   120.27  3.000
 6SU  N    C6  C5   119.75  3.000
 6SU  C7   C6  C5   119.95  3.000
 6SU  H3   C7  C2   120.06  3.000
 6SU  H3   C7  C6   119.68  3.000
 6SU  C2   C7  C6   120.27  3.000
 6SU  H6   C8  H5   110.45  3.000
 6SU  H6   C8  H4   110.05  3.000
 6SU  H5   C8  H4   109.70  3.000
 6SU  H6   C8  S    109.23  3.000
 6SU  H5   C8  S    109.54  3.000
 6SU  H4   C8  S    107.83  3.000
 6SU  N    S   O2   107.17  3.000
 6SU  O2   S   C8   108.24  3.000
 6SU  N    S   C8   106.13  3.000
 6SU  O2   S   O3   119.95  3.000
 6SU  N    S   O3   105.64  3.000
 6SU  C8   S   O3   108.89  3.000
 6SU  H7   N   S    111.54  3.000
 6SU  H7   N   C6   114.64  3.000
 6SU  S    N   C6   119.51  3.000
 6SU  H8   C3  C2   120.96  3.000
 6SU  H8   C3  C4   119.35  3.000
 6SU  C2   C3  C4   119.69  3.000
 6SU  C1   C2  C3   122.47  3.000
 6SU  C3   C2  C7   119.73  3.000
 6SU  C1   C2  C7   117.80  3.000
 6SU  O    C1  O1   123.76  3.000
 6SU  O    C1  C2   112.60  3.000
 6SU  O1   C1  C2   123.64  3.000
 6SU  C    O   C1   117.66  3.000
 6SU  H11  C   H10  109.45  3.000
 6SU  H11  C   H9   109.40  3.000
 6SU  H10  C   H9   109.41  3.000
 6SU  H11  C   O    111.32  3.000
 6SU  H10  C   O    105.84  3.000
 6SU  H9   C   O    111.34  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
 6SU  CONST_01  C7  C2  C3  C4     0.00   0.0  0
 6SU  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 6SU  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 6SU  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 6SU  CONST_05  C3  C2  C7  C6     0.00   0.0  0
 6SU  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 6SU  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 6SU  CONST_08  N   C6  C5  C4   180.00   0.0  0
 6SU  CONST_09  C1  C2  C7  C6   180.00   0.0  0
 6SU  CONST_10  C2  C7  C6  N    180.00   0.0  0
 6SU  CONST_11  H8  C3  C4  C5   180.00   0.0  0
 6SU  CONST_12  H3  C7  C6  C5   180.00   0.0  0
 6SU  CONST_13  H1  C4  C5  C6   180.00   0.0  0
 6SU  CONST_14  H2  C5  C6  C7   180.00   0.0  0
 6SU  Var_01    O1  C1  C2  C7    -0.08  30.0  3
 6SU  Var_02    C6  N   S   O3  -177.45  30.0  2
 6SU  Var_03    H4  C8  S   O3    67.15  30.0  3
 6SU  Var_04    H9  C   O   C1    61.13  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
 6SU  plan-1  C4  0.020
 6SU  plan-1  C5  0.020
 6SU  plan-1  C6  0.020
 6SU  plan-1  C7  0.020
 6SU  plan-1  N   0.020
 6SU  plan-1  C3  0.020
 6SU  plan-1  C2  0.020
 6SU  plan-1  C1  0.020
 6SU  plan-1  H2  0.020
 6SU  plan-1  H3  0.020
 6SU  plan-1  H8  0.020
 6SU  plan-1  H1  0.020
 6SU  plan-2  C6  0.020
 6SU  plan-2  S   0.020
 6SU  plan-2  N   0.020
 6SU  plan-2  H7  0.020
 6SU  plan-3  C2  0.020
 6SU  plan-3  C1  0.020
 6SU  plan-3  O1  0.020
 6SU  plan-3  O   0.020

