# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:54:20 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: ~{N}-(4-chlorophenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(Cl)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
 6RO  6RO  ~{N}-(4-chlorophenyl)methanesulfonamide  ligand  20  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6RO
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
 6RO  C4  C   CR6   0  -0.039  -2.5722   0.0011  -0.0847
 6RO  C5  C   CR16  0  -0.214  -1.8406   1.1788  -0.0968
 6RO  C6  C   CR16  0  -0.258  -0.4909   1.1401  -0.4072
 6RO  CL  CL  CL    0  -0.123  -4.2631   0.0517   0.2855
 6RO  C3  C   CR16  0  -0.210  -1.9735  -1.2150  -0.3731
 6RO  C2  C   CR16  0  -0.285  -0.6186  -1.2485  -0.6624
 6RO  C1  C   CR6   0   0.281   0.1274  -0.0746  -0.6839
 6RO  N   N   NC1   0  -0.820   1.5028  -0.1088  -1.0209
 6RO  S   S   S     0   1.317   2.6524   0.1391   0.1590
 6RO  O   O   OS    0  -0.662   3.9326   0.0219  -0.5168
 6RO  O1  O   OS    0  -0.653   2.3095   1.3702   0.8490
 6RO  C   C   CH3   0  -0.794   2.4803  -1.2050   1.3081
 6RO  H1  H   HCR6  0   0.286  -2.3186   2.1249   0.1177
 6RO  H2  H   HCR6  0   0.280   0.0725   2.0611  -0.4527
 6RO  H3  H   HCR6  0   0.287  -2.5482  -2.1308  -0.3618
 6RO  H4  H   HCR6  0   0.282  -0.1443  -2.1977  -0.8780
 6RO  H5  H   HNC1  0   0.423   1.7657  -0.8670  -1.6425
 6RO  H6  H   HCH3  0   0.297   2.6759  -2.1441   0.7961
 6RO  H7  H   HCH3  0   0.312   3.2083  -1.0550   2.1036
 6RO  H8  H   HCH3  0   0.292   1.4754  -1.2009   1.7250

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
 6RO  CL  C4  single    1.732  0.020  1.732
 6RO  C5  C4  aromatic  1.387  0.020  1.387
 6RO  C5  C6  aromatic  1.386  0.020  1.386
 6RO  C4  C3  aromatic  1.386  0.020  1.386
 6RO  C6  C1  aromatic  1.391  0.020  1.391
 6RO  C3  C2  aromatic  1.386  0.020  1.386
 6RO  C1  C2  aromatic  1.391  0.020  1.391
 6RO  C1  N   single    1.417  0.020  1.417
 6RO  N   S   single    1.666  0.020  1.666
 6RO  C   S   single    1.777  0.020  1.777
 6RO  S   O1  double    1.452  0.020  1.452
 6RO  S   O   double    1.452  0.020  1.452
 6RO  C5  H1  single    0.930  0.020  1.080
 6RO  C6  H2  single    0.930  0.020  1.080
 6RO  C3  H3  single    0.930  0.020  1.080
 6RO  C2  H4  single    0.930  0.020  1.080
 6RO  N   H5  single    0.890  0.020  1.040
 6RO  C   H6  single    0.970  0.020  1.090
 6RO  C   H7  single    0.970  0.020  1.090
 6RO  C   H8  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
 6RO  C3  C4  CL  119.47  3.000
 6RO  C3  C4  C5  121.04  3.000
 6RO  CL  C4  C5  119.49  3.000
 6RO  H1  C5  C6  119.97  3.000
 6RO  H1  C5  C4  120.54  3.000
 6RO  C6  C5  C4  119.49  3.000
 6RO  H2  C6  C1  120.28  3.000
 6RO  H2  C6  C5  119.57  3.000
 6RO  C1  C6  C5  120.13  3.000
 6RO  H3  C3  C2  120.09  3.000
 6RO  H3  C3  C4  120.76  3.000
 6RO  C2  C3  C4  119.14  3.000
 6RO  H4  C2  C1  120.12  3.000
 6RO  H4  C2  C3  119.41  3.000
 6RO  C1  C2  C3  120.47  3.000
 6RO  N   C1  C2  120.27  3.000
 6RO  N   C1  C6  120.00  3.000
 6RO  C2  C1  C6  119.71  3.000
 6RO  H5  N   S   111.48  3.000
 6RO  H5  N   C1  114.53  3.000
 6RO  S   N   C1  119.86  3.000
 6RO  C   S   O1  108.13  3.000
 6RO  O1  S   O   119.84  3.000
 6RO  C   S   O   108.98  3.000
 6RO  O   S   N   105.47  3.000
 6RO  O1  S   N   107.44  3.000
 6RO  C   S   N   106.18  3.000
 6RO  H8  C   H7  109.70  3.000
 6RO  H8  C   H6  110.48  3.000
 6RO  H7  C   H6  110.05  3.000
 6RO  H8  C   S   109.54  3.000
 6RO  H7  C   S   107.67  3.000
 6RO  H6  C   S   109.35  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
 6RO  CONST_01  C1  C6  C5  C4    0.00   0.0  0
 6RO  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 6RO  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 6RO  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 6RO  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 6RO  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 6RO  CONST_07  N   C1  C6  C5  180.00   0.0  0
 6RO  CONST_08  CL  C4  C5  C6  180.00   0.0  0
 6RO  CONST_09  C2  C3  C4  CL  180.00   0.0  0
 6RO  CONST_10  N   C1  C2  C3  180.00   0.0  0
 6RO  CONST_11  H2  C6  C5  C4  180.00   0.0  0
 6RO  CONST_12  H4  C2  C3  C4  180.00   0.0  0
 6RO  CONST_13  H3  C3  C4  C5  180.00   0.0  0
 6RO  CONST_14  H1  C5  C4  C3  180.00   0.0  0
 6RO  Var_01    C   S   N   C1   63.74  30.0  3
 6RO  Var_02    H6  C   S   N    61.65  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
 6RO  plan-1  C4  0.020
 6RO  plan-1  C5  0.020
 6RO  plan-1  C6  0.020
 6RO  plan-1  CL  0.020
 6RO  plan-1  C3  0.020
 6RO  plan-1  C2  0.020
 6RO  plan-1  C1  0.020
 6RO  plan-1  N   0.020
 6RO  plan-1  H1  0.020
 6RO  plan-1  H2  0.020
 6RO  plan-1  H3  0.020
 6RO  plan-1  H4  0.020
 6RO  plan-2  C1  0.020
 6RO  plan-2  N   0.020
 6RO  plan-2  S   0.020
 6RO  plan-2  H5  0.020

