# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:12:58 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-[(methylsulfonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(cc1)C(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
 4MB  4MB  '4-[(methylsulfonyl)amino]benzoic acid'  ligand  23  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4MB
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
 4MB  C3    C  CR16  0  -0.254   0.2536   1.0638  -0.3799
 4MB  C5    C  CR6   0  -0.085   2.4030  -0.0115  -0.1514
 4MB  N1    N  NC1   0  -0.825  -1.7022  -0.2539  -0.9999
 4MB  C2    C  CR6   0   0.307  -0.3308  -0.1631  -0.6865
 4MB  C4    C  CR16  0  -0.257   1.6077   1.1320  -0.1042
 4MB  C6    C  C     0   0.534   3.8590   0.0201   0.1218
 4MB  C9    C  CR16  0  -0.251   1.8150  -1.2311  -0.4788
 4MB  C12   C  CH3   0  -0.793  -2.6953  -0.9869   1.4534
 4MB  C10   C  CR16  0  -0.288   0.4594  -1.3101  -0.7345
 4MB  O7    O  O     0  -0.439   4.5721  -0.9537   0.0707
 4MB  O8    O  OH1   0  -0.593   4.3035   1.2306   0.4290
 4MB  S11   S  S     0   1.319  -2.8825   0.1573   0.1077
 4MB  O14   O  OS    0  -0.657  -4.1409  -0.1003  -0.5679
 4MB  O13   O  OS    0  -0.647  -2.5860   1.4912   0.5974
 4MB  H3    H  HCR6  0   0.281  -0.3356   1.9683  -0.3795
 4MB  HN1   H  HNC1  0   0.426  -1.9583  -1.0948  -1.5074
 4MB  H4    H  HCR6  0   0.274   2.0367   2.0958   0.1310
 4MB  H9    H  HCR6  0   0.273   2.4160  -2.1291  -0.5248
 4MB  H121  H  HCH3  0   0.299  -2.8582  -1.9985   1.0892
 4MB  H122  H  HCH3  0   0.294  -1.6973  -0.8901   1.8758
 4MB  H123  H  HCH3  0   0.313  -3.4395  -0.7367   2.2078
 4MB  H10   H  HCR6  0   0.281   0.0129  -2.2663  -0.9766
 4MB  HO8   H  HOH1  0   0.488   5.2583   1.2006   0.5900

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
 4MB  C3   C2    aromatic  1.393  0.020  1.393
 4MB  C3   C4    aromatic  1.384  0.020  1.384
 4MB  C3   H3    single    0.930  0.020  1.080
 4MB  C5   C4    aromatic  1.394  0.020  1.394
 4MB  C5   C6    single    1.482  0.020  1.482
 4MB  C5   C9    aromatic  1.393  0.020  1.393
 4MB  N1   C2    single    1.410  0.020  1.410
 4MB  N1   S11   single    1.670  0.020  1.670
 4MB  N1   HN1   single    0.890  0.020  1.040
 4MB  C2   C10   aromatic  1.394  0.020  1.394
 4MB  C4   H4    single    0.930  0.020  1.080
 4MB  C6   O7    double    1.208  0.020  1.208
 4MB  C6   O8    single    1.326  0.020  1.326
 4MB  C9   C10   aromatic  1.382  0.020  1.382
 4MB  C9   H9    single    0.930  0.020  1.080
 4MB  C12  S11   single    1.776  0.020  1.776
 4MB  C12  H121  single    0.970  0.020  1.090
 4MB  C12  H122  single    0.970  0.020  1.090
 4MB  C12  H123  single    0.970  0.020  1.090
 4MB  C10  H10   single    0.930  0.020  1.080
 4MB  O8   HO8   single    0.850  0.020  0.980
 4MB  S11  O14   double    1.451  0.020  1.451
 4MB  S11  O13   double    1.452  0.020  1.452

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
 4MB  H3    C3   C4    119.53  3.000
 4MB  H3    C3   C2    120.60  3.000
 4MB  C4    C3   C2    119.86  3.000
 4MB  C9    C5   C6    118.48  3.000
 4MB  C9    C5   C4    119.04  3.000
 4MB  C6    C5   C4    122.48  3.000
 4MB  HN1   N1   S11   110.94  3.000
 4MB  HN1   N1   C2    114.20  3.000
 4MB  S11   N1   C2    121.62  3.000
 4MB  C10   C2   N1    119.40  3.000
 4MB  C10   C2   C3    119.64  3.000
 4MB  N1    C2   C3    120.92  3.000
 4MB  H4    C4   C5    120.83  3.000
 4MB  H4    C4   C3    118.41  3.000
 4MB  C5    C4   C3    120.75  3.000
 4MB  O8    C6   O7    123.22  3.000
 4MB  O8    C6   C5    113.06  3.000
 4MB  O7    C6   C5    123.71  3.000
 4MB  H9    C9   C10   119.33  3.000
 4MB  H9    C9   C5    120.16  3.000
 4MB  C10   C9   C5    120.51  3.000
 4MB  H123  C12  H122  109.73  3.000
 4MB  H123  C12  H121  110.09  3.000
 4MB  H122  C12  H121  110.50  3.000
 4MB  H123  C12  S11   107.75  3.000
 4MB  H122  C12  S11   109.48  3.000
 4MB  H121  C12  S11   109.25  3.000
 4MB  H10   C10  C9    119.77  3.000
 4MB  H10   C10  C2    120.05  3.000
 4MB  C9    C10  C2    120.18  3.000
 4MB  HO8   O8   C6    109.92  3.000
 4MB  O13   S11  O14   119.82  3.000
 4MB  O13   S11  C12   108.35  3.000
 4MB  O14   S11  C12   109.25  3.000
 4MB  O13   S11  N1    107.80  3.000
 4MB  O14   S11  N1    105.09  3.000
 4MB  C12   S11  N1    105.63  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
 4MB  CONST_01  C9    C10  C2   C3     0.00   0.0  0
 4MB  CONST_02  C9    C5   C4   C3     0.00   0.0  0
 4MB  CONST_03  C2    C3   C4   C5     0.00   0.0  0
 4MB  CONST_04  C2    C10  C9   C5     0.00   0.0  0
 4MB  CONST_05  C10   C2   C3   C4     0.00   0.0  0
 4MB  CONST_06  C10   C9   C5   C4     0.00   0.0  0
 4MB  CONST_07  C6    C5   C4   C3   180.00   0.0  0
 4MB  CONST_08  C4    C3   C2   N1   180.00   0.0  0
 4MB  CONST_09  C9    C10  C2   N1   180.00   0.0  0
 4MB  CONST_10  C10   C9   C5   C6   180.00   0.0  0
 4MB  CONST_11  H10   C10  C2   C3   180.00   0.0  0
 4MB  CONST_12  H3    C3   C4   C5   180.00   0.0  0
 4MB  CONST_13  H4    C4   C3   C2   180.00   0.0  0
 4MB  CONST_14  H9    C9   C10  C2   180.00   0.0  0
 4MB  CONST_18  HO8   O8   C6   C5   180.00   0.0  0
 4MB  Var_01    O7    C6   C5   C4  -179.04  30.0  2
 4MB  Var_02    C12   S11  N1   C2   -63.13  30.0  3
 4MB  Var_03    H121  C12  S11  N1   -61.48  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
 4MB  plan-1  C3   0.020
 4MB  plan-1  C5   0.020
 4MB  plan-1  N1   0.020
 4MB  plan-1  C2   0.020
 4MB  plan-1  C4   0.020
 4MB  plan-1  C6   0.020
 4MB  plan-1  C9   0.020
 4MB  plan-1  C10  0.020
 4MB  plan-1  H3   0.020
 4MB  plan-1  H4   0.020
 4MB  plan-1  H9   0.020
 4MB  plan-1  H10  0.020
 4MB  plan-2  N1   0.020
 4MB  plan-2  C2   0.020
 4MB  plan-2  S11  0.020
 4MB  plan-2  HN1  0.020
 4MB  plan-3  C5   0.020
 4MB  plan-3  C6   0.020
 4MB  plan-3  O7   0.020
 4MB  plan-3  O8   0.020
 4MB  plan-3  HO8  0.020

