# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:11:25 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-(methylsulfonylamino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(cc1)C(N)=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
 S2S  S2S  4-(methylsulfonylamino)benzamide  ligand  24  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S2S
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
 S2S  N1   N  NC1   0  -0.789  13.2273  22.0508   2.6025
 S2S  C4   C  CR16  0  -0.260  11.3457  25.1641   3.0482
 S2S  C5   C  CR6   0  -0.045  10.0245  24.7622   2.8547
 S2S  C6   C  CR16  0  -0.206   9.7849  23.4260   2.5521
 S2S  C7   C  CR16  0  -0.255  10.8140  22.5037   2.4682
 S2S  C8   C  C     0   0.423   8.8615  25.6951   2.9278
 S2S  C1   C  CH3   0  -0.772  12.9877  21.1562   0.0298
 S2S  C2   C  CR6   0   0.296  12.1320  22.9169   2.6613
 S2S  C3   C  CR16  0  -0.308  12.3848  24.2605   2.9448
 S2S  N2   N  NH2   0  -0.723   9.0648  26.8609   3.5615
 S2S  O1   O  OS    0  -0.691  12.2633  19.7573   2.1313
 S2S  O2   O  OS    0  -0.506  14.7028  20.2333   1.8127
 S2S  O3   O  O     0  -0.588   7.7847  25.3986   2.4258
 S2S  S1   S  S     0   1.311  13.3192  20.6576   1.7014
 S2S  H1   H  HNC1  0   0.407  14.1347  22.4855   2.7243
 S2S  H2   H  HCR6  0   0.267  11.5964  26.1968   3.2529
 S2S  H3   H  HCR6  0   0.256   8.7710  23.0853   2.3918
 S2S  H4   H  HCR6  0   0.273  10.5691  21.4716   2.2653
 S2S  H5   H  HCH3  0   0.292  13.0477  20.2672  -0.5958
 S2S  H6   H  HCH3  0   0.285  11.9916  21.5876  -0.0398
 S2S  H7   H  HCH3  0   0.272  13.7342  21.8847  -0.2761
 S2S  H8   H  HCR6  0   0.278  13.4033  24.6015   3.0827
 S2S  H9   H  HNH2  0   0.389   8.2967  27.5028   3.6710
 S2S  H10  H  HNH2  0   0.396   9.8898  27.0486   4.1034

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
 S2S  C1  S1   single    1.776  0.020  1.776
 S2S  S1  N1   single    1.662  0.020  1.662
 S2S  S1  O1   double    1.453  0.020  1.453
 S2S  S1  O2   double    1.451  0.020  1.451
 S2S  N1  C2   single    1.398  0.020  1.398
 S2S  C2  C7   aromatic  1.395  0.020  1.395
 S2S  C2  C3   aromatic  1.396  0.020  1.396
 S2S  O3  C8   double    1.225  0.020  1.225
 S2S  C7  C6   aromatic  1.384  0.020  1.384
 S2S  C3  C4   aromatic  1.381  0.020  1.381
 S2S  C6  C5   aromatic  1.391  0.020  1.391
 S2S  C5  C4   aromatic  1.395  0.020  1.395
 S2S  C5  C8   single    1.493  0.020  1.493
 S2S  C8  N2   single    1.342  0.020  1.342
 S2S  N1  H1   single    0.890  0.020  1.040
 S2S  C4  H2   single    0.930  0.020  1.080
 S2S  C6  H3   single    0.930  0.020  1.080
 S2S  C7  H4   single    0.930  0.020  1.080
 S2S  C1  H5   single    0.970  0.020  1.090
 S2S  C1  H6   single    0.970  0.020  1.090
 S2S  C1  H7   single    0.970  0.020  1.090
 S2S  C3  H8   single    0.930  0.020  1.080
 S2S  N2  H9   single    0.860  0.020  1.020
 S2S  N2  H10  single    0.860  0.020  1.020

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
 S2S  H1   N1  S1  112.04  3.000
 S2S  H1   N1  C2  115.52  3.000
 S2S  S1   N1  C2  125.85  3.000
 S2S  H2   C4  C3  117.66  3.000
 S2S  H2   C4  C5  121.38  3.000
 S2S  C3   C4  C5  120.93  3.000
 S2S  C8   C5  C6  118.48  3.000
 S2S  C8   C5  C4  123.45  3.000
 S2S  C6   C5  C4  118.05  3.000
 S2S  H3   C6  C7  118.56  3.000
 S2S  H3   C6  C5  119.76  3.000
 S2S  C7   C6  C5  121.67  3.000
 S2S  H4   C7  C2  121.56  3.000
 S2S  H4   C7  C6  118.65  3.000
 S2S  C2   C7  C6  119.79  3.000
 S2S  O3   C8  N2  122.48  3.000
 S2S  N2   C8  C5  116.61  3.000
 S2S  O3   C8  C5  120.91  3.000
 S2S  H7   C1  H6  110.19  3.000
 S2S  H7   C1  H5  110.35  3.000
 S2S  H6   C1  H5  109.73  3.000
 S2S  H7   C1  S1  108.96  3.000
 S2S  H6   C1  S1  110.03  3.000
 S2S  H5   C1  S1  107.55  3.000
 S2S  C3   C2  C7  118.97  3.000
 S2S  C3   C2  N1  117.58  3.000
 S2S  C7   C2  N1  123.45  3.000
 S2S  H8   C3  C2  119.94  3.000
 S2S  H8   C3  C4  119.48  3.000
 S2S  C2   C3  C4  120.57  3.000
 S2S  H10  N2  H9  116.66  3.000
 S2S  H10  N2  C8  122.76  3.000
 S2S  H9   N2  C8  119.30  3.000
 S2S  O2   S1  O1  119.28  3.000
 S2S  O2   S1  C1  109.40  3.000
 S2S  O1   S1  C1  108.47  3.000
 S2S  O2   S1  N1  104.85  3.000
 S2S  O1   S1  N1  108.60  3.000
 S2S  C1   S1  N1  105.35  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
 S2S  CONST_01  C7   C2  C3  C4    0.00   0.0  0
 S2S  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 S2S  CONST_03  C2   C7  C6  C5    0.00   0.0  0
 S2S  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 S2S  CONST_05  C3   C2  C7  C6    0.00   0.0  0
 S2S  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 S2S  CONST_07  C6   C7  C2  N1  180.00   0.0  0
 S2S  CONST_08  C4   C3  C2  N1  180.00   0.0  0
 S2S  CONST_09  C8   C5  C6  C7  180.00   0.0  0
 S2S  CONST_10  C3   C4  C5  C8  180.00   0.0  0
 S2S  CONST_11  H3   C6  C5  C4  180.00   0.0  0
 S2S  CONST_12  H4   C7  C6  C5  180.00   0.0  0
 S2S  CONST_13  H8   C3  C4  C5  180.00   0.0  0
 S2S  CONST_14  H2   C4  C5  C6  180.00   0.0  0
 S2S  CONST_17  H1   N1  C2  C7  180.00   0.0  0
 S2S  CONST_18  H9   N2  C8  C5  180.00   0.0  0
 S2S  CONST_19  H10  N2  C8  C5    0.00   0.0  0
 S2S  Var_01    O3   C8  C5  C4  160.96  30.0  2
 S2S  Var_02    C2   N1  S1  C1   56.11  30.0  3
 S2S  Var_03    H5   C1  S1  N1  179.52  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
 S2S  plan-1  N1   0.020
 S2S  plan-1  C4   0.020
 S2S  plan-1  C5   0.020
 S2S  plan-1  C6   0.020
 S2S  plan-1  C7   0.020
 S2S  plan-1  C8   0.020
 S2S  plan-1  C2   0.020
 S2S  plan-1  C3   0.020
 S2S  plan-1  H2   0.020
 S2S  plan-1  H3   0.020
 S2S  plan-1  H4   0.020
 S2S  plan-1  H8   0.020
 S2S  plan-2  C5   0.020
 S2S  plan-2  C8   0.020
 S2S  plan-2  N2   0.020
 S2S  plan-2  O3   0.020
 S2S  plan-2  H9   0.020
 S2S  plan-2  H10  0.020
 S2S  plan-3  N1   0.020
 S2S  plan-3  C2   0.020
 S2S  plan-3  S1   0.020
 S2S  plan-3  H1   0.020

