# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:22:47 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: N-[(4-chlorophenyl)methyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCc1ccc(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
 JKY  JKY  N-[(4-chlorophenyl)methyl]methanesulfonamide  ligand  23  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JKY
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
 JKY  C10   C   CR6   0  -0.051   3.2978  -0.0435   0.0075
 JKY  C13   C   CR16  0  -0.310   1.4660   1.4143   0.4828
 JKY  C01   C   CH3   0  -0.799  -4.0855   1.1965   0.2990
 JKY  S02   S   S     0   1.342  -3.2459  -0.3333  -0.0443
 JKY  O03   O   OS    0  -0.672  -3.3426  -1.1740   1.1399
 JKY  O04   O   OS    0  -0.671  -3.7244  -0.8383  -1.3216
 JKY  N05   N   NC1   0  -0.731  -1.6529   0.0235  -0.2601
 JKY  C06   C   CH2   0  -0.361  -0.8573   0.5275   0.8552
 JKY  C07   C   CR6   0   0.111   0.6033   0.3289   0.5583
 JKY  C08   C   CR16  0  -0.280   1.1125  -0.9503   0.3472
 JKY  C09   C   CR16  0  -0.198   2.4557  -1.1456   0.0738
 JKY  CL11  CL  CL    0  -0.129   4.9810  -0.2794  -0.3346
 JKY  C12   C   CR16  0  -0.196   2.8166   1.2382   0.2095
 JKY  H131  H   HCR6  0   0.267   1.0880   2.4173   0.6381
 JKY  H011  H   HCH3  0   0.305  -5.1403   0.9753   0.4538
 JKY  H012  H   HCH3  0   0.291  -3.6717   1.6489   1.1980
 JKY  H013  H   HCH3  0   0.293  -3.9669   1.8669  -0.5488
 JKY  H051  H   HNC1  0   0.416  -1.4852   0.5040  -1.1381
 JKY  H062  H   HCH2  0   0.265  -1.0542   1.5843   1.0565
 JKY  H061  H   HCH2  0   0.281  -1.1319  -0.0309   1.7506
 JKY  H081  H   HCR6  0   0.265   0.4537  -1.8084   0.3968
 JKY  H091  H   HCR6  0   0.281   2.8419  -2.1432  -0.0850
 JKY  H121  H   HCR6  0   0.281   3.4778   2.0918   0.1510

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
 JKY  CL11  C10   single    1.734  0.020  1.734
 JKY  C12   C10   aromatic  1.384  0.020  1.384
 JKY  C12   C13   aromatic  1.389  0.020  1.389
 JKY  C10   C09   aromatic  1.389  0.020  1.389
 JKY  C13   C07   aromatic  1.389  0.020  1.389
 JKY  C09   C08   aromatic  1.385  0.020  1.385
 JKY  C07   C08   aromatic  1.393  0.020  1.393
 JKY  C07   C06   single    1.504  0.020  1.504
 JKY  O03   S02   double    1.455  0.020  1.455
 JKY  C06   N05   single    1.460  0.020  1.460
 JKY  N05   S02   single    1.647  0.020  1.647
 JKY  S02   C01   single    1.779  0.020  1.779
 JKY  S02   O04   double    1.455  0.020  1.455
 JKY  C13   H131  single    0.930  0.020  1.080
 JKY  C01   H011  single    0.970  0.020  1.090
 JKY  C01   H012  single    0.970  0.020  1.090
 JKY  C01   H013  single    0.970  0.020  1.090
 JKY  N05   H051  single    0.890  0.020  1.040
 JKY  C06   H062  single    0.970  0.020  1.090
 JKY  C06   H061  single    0.970  0.020  1.090
 JKY  C08   H081  single    0.930  0.020  1.080
 JKY  C09   H091  single    0.930  0.020  1.080
 JKY  C12   H121  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
 JKY  C12   C10  CL11  119.49  3.000
 JKY  C12   C10  C09   121.15  3.000
 JKY  CL11  C10  C09   119.36  3.000
 JKY  H131  C13  C12   119.01  3.000
 JKY  H131  C13  C07   119.95  3.000
 JKY  C12   C13  C07   121.04  3.000
 JKY  H013  C01  H012  110.27  3.000
 JKY  H013  C01  H011  109.98  3.000
 JKY  H012  C01  H011  109.60  3.000
 JKY  H013  C01  S02   109.17  3.000
 JKY  H012  C01  S02   109.73  3.000
 JKY  H011  C01  S02   108.06  3.000
 JKY  N05   S02  O04   106.16  3.000
 JKY  O04   S02  O03   119.48  3.000
 JKY  N05   S02  O03   107.22  3.000
 JKY  O04   S02  C01   108.23  3.000
 JKY  N05   S02  C01   107.19  3.000
 JKY  O03   S02  C01   107.97  3.000
 JKY  H051  N05  C06   114.04  3.000
 JKY  H051  N05  S02   112.08  3.000
 JKY  C06   N05  S02   120.13  3.000
 JKY  H061  C06  H062  107.36  3.000
 JKY  H061  C06  C07   109.82  3.000
 JKY  H062  C06  C07   109.81  3.000
 JKY  H061  C06  N05   108.26  3.000
 JKY  H062  C06  N05   112.10  3.000
 JKY  C07   C06  N05   109.45  3.000
 JKY  C08   C07  C06   120.42  3.000
 JKY  C06   C07  C13   120.73  3.000
 JKY  C08   C07  C13   118.85  3.000
 JKY  H081  C08  C09   119.17  3.000
 JKY  H081  C08  C07   119.89  3.000
 JKY  C09   C08  C07   120.94  3.000
 JKY  H091  C09  C08   120.37  3.000
 JKY  H091  C09  C10   120.56  3.000
 JKY  C08   C09  C10   119.07  3.000
 JKY  H121  C12  C13   120.34  3.000
 JKY  H121  C12  C10   120.70  3.000
 JKY  C13   C12  C10   118.96  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
 JKY  CONST_01  C07   C13  C12  C10    0.00   0.0  0
 JKY  CONST_02  C07   C08  C09  C10    0.00   0.0  0
 JKY  CONST_03  C09   C10  C12  C13    0.00   0.0  0
 JKY  CONST_04  C09   C08  C07  C13    0.00   0.0  0
 JKY  CONST_05  C12   C10  C09  C08    0.00   0.0  0
 JKY  CONST_06  C12   C13  C07  C08    0.00   0.0  0
 JKY  CONST_07  CL11  C10  C12  C13  180.00   0.0  0
 JKY  CONST_08  C12   C13  C07  C06  180.00   0.0  0
 JKY  CONST_09  C09   C08  C07  C06  180.00   0.0  0
 JKY  CONST_10  CL11  C10  C09  C08  180.00   0.0  0
 JKY  CONST_11  H131  C13  C12  C10  180.00   0.0  0
 JKY  CONST_12  H081  C08  C09  C10  180.00   0.0  0
 JKY  CONST_13  H121  C12  C13  C07  180.00   0.0  0
 JKY  CONST_14  H091  C09  C08  C07  180.00   0.0  0
 JKY  Var_01    N05   C06  C07  C13  119.31  30.0  2
 JKY  Var_02    C07   C06  N05  S02  160.72  30.0  1
 JKY  Var_03    C06   N05  S02  C01   66.04  30.0  2
 JKY  Var_04    H011  C01  S02  O03  -64.25  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
 JKY  plan-1  C10   0.020
 JKY  plan-1  C13   0.020
 JKY  plan-1  C06   0.020
 JKY  plan-1  C07   0.020
 JKY  plan-1  C08   0.020
 JKY  plan-1  C09   0.020
 JKY  plan-1  CL11  0.020
 JKY  plan-1  C12   0.020
 JKY  plan-1  H131  0.020
 JKY  plan-1  H081  0.020
 JKY  plan-1  H091  0.020
 JKY  plan-1  H121  0.020

