# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:28:54 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-(4-chlorophenyl)-N-methylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)Cc1ccc(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
 56F  56F  1-(4-chlorophenyl)-N-methylmethanesulfonamide  ligand  23  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_56F
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
 56F  N2   N   NC1   0  -0.713   3.8067   0.2104   0.1463
 56F  C6   C   CR16  0  -0.283  -0.8453  -1.2730   0.3072
 56F  C7   C   CR16  0  -0.199  -2.1830  -1.2592  -0.0561
 56F  C9   C   CR16  0  -0.198  -2.2791   1.1012   0.4466
 56F  C10  C   CR16  0  -0.283  -0.9411   1.0707   0.8063
 56F  C8   C   CR6   0  -0.048  -2.8875  -0.0677   0.0157
 56F  C5   C   CR6   0   0.127  -0.2141  -0.1142   0.7475
 56F  C4   C   CH2   0  -0.716   1.2340  -0.1335   1.1190
 56F  S3   S   S     0   1.359   2.2364   0.2475  -0.3313
 56F  OS1  O   OS    0  -0.664   1.9429   1.6176  -0.7208
 56F  OS2  O   OS    0  -0.666   2.0518  -0.8270  -1.2950
 56F  C1   C   CH3   0  -0.526   4.4177  -1.0640   0.5022
 56F  H1   H   HNC1  0   0.418   4.0346   0.9774   0.7690
 56F  H2   H   HCR6  0   0.269  -0.2948  -2.2038   0.2585
 56F  H3   H   HCR6  0   0.283  -2.6670  -2.1665  -0.3903
 56F  H4   H   HCR6  0   0.283  -2.8379   2.0254   0.5013
 56F  H5   H   HCR6  0   0.269  -0.4675   1.9819   1.1480
 56F  H6   H   HCH2  0   0.324   1.4772   0.6164   1.8724
 56F  H7   H   HCH2  0   0.321   1.5481  -1.1128   1.4833
 56F  H8   H   HCH3  0   0.269   5.4735  -0.8813   0.6846
 56F  H9   H   HCH3  0   0.237   3.9916  -1.5238   1.3971
 56F  H10  H   HCH3  0   0.260   4.3364  -1.7594  -0.3281
 56F  CL   CL  CL    0  -0.125  -4.5605  -0.0397  -0.4336

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
 56F  CL   C8   single    1.733  0.020  1.733
 56F  C7   C8   aromatic  1.386  0.020  1.386
 56F  C7   C6   aromatic  1.386  0.020  1.386
 56F  C8   C9   aromatic  1.386  0.020  1.386
 56F  C6   C5   aromatic  1.391  0.020  1.391
 56F  C9   C10  aromatic  1.386  0.020  1.386
 56F  C5   C10  aromatic  1.391  0.020  1.391
 56F  C5   C4   single    1.495  0.020  1.495
 56F  C4   S3   single    1.804  0.020  1.804
 56F  OS1  S3   double    1.454  0.020  1.454
 56F  S3   OS2  double    1.455  0.020  1.455
 56F  S3   N2   single    1.642  0.020  1.642
 56F  N2   C1   single    1.457  0.020  1.457
 56F  N2   H1   single    0.890  0.020  1.040
 56F  C6   H2   single    0.930  0.020  1.080
 56F  C7   H3   single    0.930  0.020  1.080
 56F  C9   H4   single    0.930  0.020  1.080
 56F  C10  H5   single    0.930  0.020  1.080
 56F  C4   H6   single    0.970  0.020  1.090
 56F  C4   H7   single    0.970  0.020  1.090
 56F  C1   H8   single    0.970  0.020  1.090
 56F  C1   H9   single    0.970  0.020  1.090
 56F  C1   H10  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
 56F  H1   N2   C1   114.66  3.000
 56F  H1   N2   S3   112.13  3.000
 56F  C1   N2   S3   119.46  3.000
 56F  H2   C6   C5   119.98  3.000
 56F  H2   C6   C7   119.18  3.000
 56F  C5   C6   C7   120.83  3.000
 56F  H3   C7   C8   120.65  3.000
 56F  H3   C7   C6   120.30  3.000
 56F  C8   C7   C6   119.04  3.000
 56F  H4   C9   C8   120.63  3.000
 56F  H4   C9   C10  120.31  3.000
 56F  C8   C9   C10  119.06  3.000
 56F  H5   C10  C5   120.11  3.000
 56F  H5   C10  C9   119.07  3.000
 56F  C5   C10  C9   120.81  3.000
 56F  CL   C8   C9   119.39  3.000
 56F  C9   C8   C7   121.19  3.000
 56F  CL   C8   C7   119.42  3.000
 56F  C4   C5   C10  120.44  3.000
 56F  C4   C5   C6   120.49  3.000
 56F  C10  C5   C6   119.06  3.000
 56F  H7   C4   H6   108.80  3.000
 56F  H7   C4   S3   107.35  3.000
 56F  H6   C4   S3   106.64  3.000
 56F  H7   C4   C5   111.93  3.000
 56F  H6   C4   C5   112.26  3.000
 56F  S3   C4   C5   109.62  3.000
 56F  OS2  S3   OS1  119.52  3.000
 56F  OS2  S3   C4   107.82  3.000
 56F  OS1  S3   C4   107.59  3.000
 56F  OS2  S3   N2   107.30  3.000
 56F  OS1  S3   N2   106.99  3.000
 56F  C4   S3   N2   107.03  3.000
 56F  H10  C1   H9   109.12  3.000
 56F  H10  C1   H8   107.97  3.000
 56F  H9   C1   H8   108.19  3.000
 56F  H10  C1   N2   109.98  3.000
 56F  H9   C1   N2   113.86  3.000
 56F  H8   C1   N2   107.53  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
 56F  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 56F  CONST_02  C9   C10  C5   C6     0.00   0.0  0
 56F  CONST_03  C10  C9   C8   C7     0.00   0.0  0
 56F  CONST_04  C10  C5   C6   C7     0.00   0.0  0
 56F  CONST_05  C5   C6   C7   C8     0.00   0.0  0
 56F  CONST_06  C5   C10  C9   C8     0.00   0.0  0
 56F  CONST_07  CL   C8   C7   C6   180.00   0.0  0
 56F  CONST_08  C4   C5   C6   C7   180.00   0.0  0
 56F  CONST_09  C4   C5   C10  C9   180.00   0.0  0
 56F  CONST_10  CL   C8   C9   C10  180.00   0.0  0
 56F  CONST_11  H5   C10  C5   C6   180.00   0.0  0
 56F  CONST_12  H4   C9   C8   C7   180.00   0.0  0
 56F  CONST_13  H3   C7   C8   C9   180.00   0.0  0
 56F  CONST_14  H2   C6   C5   C10  180.00   0.0  0
 56F  Var_01    S3   C4   C5   C6    90.23  30.0  2
 56F  Var_02    C5   C4   S3   N2   179.96  30.0  1
 56F  Var_03    C1   N2   S3   C4    69.46  30.0  3
 56F  Var_04    H8   C1   N2   S3   174.18  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
 56F  plan-1  C6   0.020
 56F  plan-1  C7   0.020
 56F  plan-1  C9   0.020
 56F  plan-1  C10  0.020
 56F  plan-1  C8   0.020
 56F  plan-1  C5   0.020
 56F  plan-1  C4   0.020
 56F  plan-1  H2   0.020
 56F  plan-1  H3   0.020
 56F  plan-1  H4   0.020
 56F  plan-1  H5   0.020
 56F  plan-1  CL   0.020

