# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:45:11 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-chloro-N-methylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1ccccc1Cl
#
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
 X0S  X0S  2-chloro-N-methylbenzene-1-sulfonamide  ligand  20  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X0S
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
 X0S  C4   C   CR16  0  -0.242  4.9074  44.6205  18.2743
 X0S  C5   C   CR6   0  -0.117  4.2631  45.8441  18.3919
 X0S  C6   C   CR6   0  -0.052  4.9428  47.0105  18.0466
 X0S  C7   C   CH3   0  -0.507  2.2760  43.8286  20.6369
 X0S  N1   N   NC1   0  -0.744  2.1869  44.3846  19.2963
 X0S  C3   C   CR16  0  -0.228  6.2182  44.5597  17.8254
 X0S  C1   C   CR16  0  -0.197  6.2499  46.9525  17.5924
 X0S  C2   C   CR16  0  -0.251  6.8873  45.7249  17.4868
 X0S  O1   O   OS    0  -0.647  2.6235  46.6721  20.2426
 X0S  O2   O   OS    0  -0.652  1.7496  46.3987  17.8954
 X0S  S1   S   S     0   1.413  2.5811  45.9330  18.9913
 X0S  CL1  CL  CL    0  -0.104  4.1821  48.5569  18.1609
 X0S  H4   H   HCR6  0   0.290  4.3814  43.7118  18.5307
 X0S  H7   H   HCH3  0   0.263  2.1427  42.7534  20.5536
 X0S  H8   H   HCH3  0   0.253  3.2616  44.0088  21.0603
 X0S  H6   H   HCH3  0   0.248  1.5194  44.2270  21.3127
 X0S  H5   H   HNC1  0   0.428  1.4798  44.0100  18.6779
 X0S  H3   H   HCR6  0   0.275  6.7111  43.6010  17.7420
 X0S  H1   H   HCR6  0   0.291  6.7673  47.8635  17.3237
 X0S  H2   H   HCR6  0   0.279  7.9101  45.6868  17.1367

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
 X0S  O2  S1   double    1.452  0.020  1.452
 X0S  C2  C3   aromatic  1.386  0.020  1.386
 X0S  C2  C1   aromatic  1.387  0.020  1.387
 X0S  C3  C4   aromatic  1.387  0.020  1.387
 X0S  C1  C6   aromatic  1.385  0.020  1.385
 X0S  C4  C5   aromatic  1.388  0.020  1.388
 X0S  C6  C5   aromatic  1.393  0.020  1.393
 X0S  C6  CL1  single    1.727  0.020  1.727
 X0S  C5  S1   single    1.788  0.020  1.788
 X0S  S1  N1   single    1.627  0.020  1.627
 X0S  S1  O1   double    1.454  0.020  1.454
 X0S  N1  C7   single    1.454  0.020  1.454
 X0S  C4  H4   single    0.930  0.020  1.080
 X0S  C7  H7   single    0.970  0.020  1.090
 X0S  C7  H8   single    0.970  0.020  1.090
 X0S  C7  H6   single    0.970  0.020  1.090
 X0S  N1  H5   single    0.890  0.020  1.040
 X0S  C3  H3   single    0.930  0.020  1.080
 X0S  C1  H1   single    0.930  0.020  1.080
 X0S  C2  H2   single    0.930  0.020  1.080

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
 X0S  H4   C4  C3  120.00  3.000
 X0S  H4   C4  C5  119.68  3.000
 X0S  C3   C4  C5  120.32  3.000
 X0S  S1   C5  C6  120.02  3.000
 X0S  S1   C5  C4  120.60  3.000
 X0S  C6   C5  C4  119.38  3.000
 X0S  CL1  C6  C1  118.35  3.000
 X0S  CL1  C6  C5  121.21  3.000
 X0S  C1   C6  C5  120.43  3.000
 X0S  H6   C7  H8  109.09  3.000
 X0S  H6   C7  H7  108.91  3.000
 X0S  H8   C7  H7  107.75  3.000
 X0S  H6   C7  N1  112.92  3.000
 X0S  H8   C7  N1  110.56  3.000
 X0S  H7   C7  N1  107.47  3.000
 X0S  H5   N1  S1  114.04  3.000
 X0S  H5   N1  C7  117.71  3.000
 X0S  S1   N1  C7  121.47  3.000
 X0S  H3   C3  C2  120.44  3.000
 X0S  H3   C3  C4  119.65  3.000
 X0S  C2   C3  C4  119.91  3.000
 X0S  H1   C1  C2  120.44  3.000
 X0S  H1   C1  C6  119.85  3.000
 X0S  C2   C1  C6  119.71  3.000
 X0S  H2   C2  C1  119.36  3.000
 X0S  H2   C2  C3  120.40  3.000
 X0S  C1   C2  C3  120.24  3.000
 X0S  O2   S1  O1  120.21  3.000
 X0S  O1   S1  N1  109.24  3.000
 X0S  O2   S1  N1  107.94  3.000
 X0S  O1   S1  C5  106.64  3.000
 X0S  N1   S1  C5  104.10  3.000
 X0S  O2   S1  C5  107.55  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
 X0S  CONST_01  C1   C2  C3  C4     0.00   0.0  0
 X0S  CONST_02  C1   C6  C5  C4     0.00   0.0  0
 X0S  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 X0S  CONST_04  C2   C1  C6  C5     0.00   0.0  0
 X0S  CONST_05  C3   C2  C1  C6     0.00   0.0  0
 X0S  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 X0S  CONST_07  CL1  C6  C5  C4   180.00   0.0  0
 X0S  CONST_08  S1   C5  C4  C3   180.00   0.0  0
 X0S  CONST_09  S1   C5  C6  C1   180.00   0.0  0
 X0S  CONST_10  CL1  C6  C1  C2   180.00   0.0  0
 X0S  CONST_11  H2   C2  C3  C4   180.00   0.0  0
 X0S  CONST_12  H3   C3  C4  C5   180.00   0.0  0
 X0S  CONST_13  H1   C1  C6  C5   180.00   0.0  0
 X0S  CONST_14  H4   C4  C5  C6   180.00   0.0  0
 X0S  Var_01    O2   S1  C5  C4  -113.79  30.0  2
 X0S  Var_02    C7   N1  S1  C5    97.31  30.0  3
 X0S  Var_03    H7   C7  N1  S1  -169.72  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
 X0S  plan-1  C4   0.020
 X0S  plan-1  C5   0.020
 X0S  plan-1  C6   0.020
 X0S  plan-1  C3   0.020
 X0S  plan-1  C1   0.020
 X0S  plan-1  C2   0.020
 X0S  plan-1  S1   0.020
 X0S  plan-1  CL1  0.020
 X0S  plan-1  H4   0.020
 X0S  plan-1  H3   0.020
 X0S  plan-1  H1   0.020
 X0S  plan-1  H2   0.020

