# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:13:49 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1[S](N)(=O)=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
 IEJ  IEJ  2-methylbenzenesulfonamide  ligand  20  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IEJ
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
 IEJ  OAB   O  OS    0  -0.653  -1.8662  -1.7345  -0.0558
 IEJ  SAD   S  S     0   1.358  -1.4995  -0.3293  -0.1065
 IEJ  OAE   O  OS    0  -0.659  -1.9613   0.4813  -1.2220
 IEJ  NAC   N  NC2   0  -0.885  -2.1145   0.3571   1.2519
 IEJ  CAG   C  CR6   0  -0.263   0.2786  -0.2351  -0.0220
 IEJ  CAF   C  CR6   0   0.167   0.9456   0.9972   0.0173
 IEJ  CAH   C  CR16  0  -0.230   0.9710  -1.4408  -0.0249
 IEJ  CAK   C  CR16  0  -0.261   2.3562  -1.4433   0.0113
 IEJ  CAJ   C  CR16  0  -0.223   3.0388  -0.2382   0.0478
 IEJ  C     C  CH3   0  -0.775   0.2608   2.3328   0.0678
 IEJ  CAI   C  CR16  0  -0.296   2.3371   0.9582   0.0520
 IEJ  HAC1  H  HNC2  0   0.420  -1.8127  -0.0827   2.1141
 IEJ  HAC2  H  HNC2  0   0.421  -2.0293   1.3652   1.2952
 IEJ  HAH   H  HCR6  0   0.284   0.4361  -2.3793  -0.0559
 IEJ  HAI   H  HCR6  0   0.265   2.8823   1.8933   0.0828
 IEJ  HC1   H  HCH3  0   0.258  -0.1536   2.5243   1.0600
 IEJ  HC2   H  HCH3  0   0.269   0.9773   3.1280  -0.1284
 IEJ  HC3   H  HCH3  0   0.264  -0.5445   2.4263  -0.6569
 IEJ  HAK   H  HCR6  0   0.270   2.8932  -2.3820   0.0080
 IEJ  HAJ   H  HCR6  0   0.270   4.1203  -0.2247   0.0732

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
 IEJ  OAB  SAD   double    1.453  0.020  1.453
 IEJ  SAD  OAE   double    1.454  0.020  1.454
 IEJ  SAD  NAC   single    1.642  0.020  1.642
 IEJ  SAD  CAG   single    1.783  0.020  1.783
 IEJ  CAG  CAF   aromatic  1.402  0.020  1.402
 IEJ  CAG  CAH   aromatic  1.390  0.020  1.390
 IEJ  CAF  CAI   aromatic  1.393  0.020  1.393
 IEJ  CAF  C     single    1.502  0.020  1.502
 IEJ  CAH  CAK   aromatic  1.386  0.020  1.386
 IEJ  CAK  CAJ   aromatic  1.385  0.020  1.385
 IEJ  CAJ  CAI   aromatic  1.387  0.020  1.387
 IEJ  NAC  HAC1  single    0.890  0.020  1.040
 IEJ  NAC  HAC2  single    0.890  0.020  1.040
 IEJ  CAH  HAH   single    0.930  0.020  1.080
 IEJ  CAI  HAI   single    0.930  0.020  1.080
 IEJ  C    HC1   single    0.970  0.020  1.090
 IEJ  C    HC2   single    0.970  0.020  1.090
 IEJ  C    HC3   single    0.970  0.020  1.090
 IEJ  CAK  HAK   single    0.930  0.020  1.080
 IEJ  CAJ  HAJ   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
 IEJ  CAG   SAD  NAC   108.20  3.000
 IEJ  CAG   SAD  OAE   108.89  3.000
 IEJ  NAC   SAD  OAE   106.42  3.000
 IEJ  CAG   SAD  OAB   107.53  3.000
 IEJ  NAC   SAD  OAB   106.32  3.000
 IEJ  OAE   SAD  OAB   119.06  3.000
 IEJ  HAC2  NAC  HAC1  111.75  3.000
 IEJ  HAC2  NAC  SAD   114.84  3.000
 IEJ  HAC1  NAC  SAD   114.26  3.000
 IEJ  CAH   CAG  CAF   121.70  3.000
 IEJ  CAH   CAG  SAD   116.80  3.000
 IEJ  CAF   CAG  SAD   121.49  3.000
 IEJ  CAI   CAF  C     118.67  3.000
 IEJ  C     CAF  CAG   124.45  3.000
 IEJ  CAI   CAF  CAG   116.84  3.000
 IEJ  HAH   CAH  CAK   119.60  3.000
 IEJ  HAH   CAH  CAG   120.44  3.000
 IEJ  CAK   CAH  CAG   119.96  3.000
 IEJ  HAK   CAK  CAJ   120.69  3.000
 IEJ  HAK   CAK  CAH   119.86  3.000
 IEJ  CAJ   CAK  CAH   119.45  3.000
 IEJ  HAJ   CAJ  CAI   119.66  3.000
 IEJ  HAJ   CAJ  CAK   120.26  3.000
 IEJ  CAI   CAJ  CAK   120.07  3.000
 IEJ  HC3   C    HC2   107.73  3.000
 IEJ  HC3   C    HC1   108.03  3.000
 IEJ  HC2   C    HC1   106.59  3.000
 IEJ  HC3   C    CAF   113.06  3.000
 IEJ  HC2   C    CAF   110.09  3.000
 IEJ  HC1   C    CAF   111.07  3.000
 IEJ  HAI   CAI  CAJ   119.36  3.000
 IEJ  HAI   CAI  CAF   118.66  3.000
 IEJ  CAJ   CAI  CAF   121.98  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
 IEJ  CONST_01  CAJ   CAI  CAF  CAG     0.00   0.0  0
 IEJ  CONST_02  CAJ   CAK  CAH  CAG     0.00   0.0  0
 IEJ  CONST_03  CAK   CAH  CAG  CAF     0.00   0.0  0
 IEJ  CONST_04  CAK   CAJ  CAI  CAF     0.00   0.0  0
 IEJ  CONST_05  CAI   CAF  CAG  CAH     0.00   0.0  0
 IEJ  CONST_06  CAI   CAJ  CAK  CAH     0.00   0.0  0
 IEJ  CONST_07  CAI   CAF  CAG  SAD   180.00   0.0  0
 IEJ  CONST_08  CAK   CAH  CAG  SAD   180.00   0.0  0
 IEJ  CONST_09  C     CAF  CAG  CAH   180.00   0.0  0
 IEJ  CONST_10  C     CAF  CAI  CAJ   180.00   0.0  0
 IEJ  CONST_11  HAI   CAI  CAF  CAG   180.00   0.0  0
 IEJ  CONST_12  HAK   CAK  CAH  CAG   180.00   0.0  0
 IEJ  CONST_13  HAH   CAH  CAG  CAF   180.00   0.0  0
 IEJ  CONST_14  HAJ   CAJ  CAI  CAF   180.00   0.0  0
 IEJ  Var_01    CAF   CAG  SAD  OAB  -176.82  30.0  2
 IEJ  Var_02    HC1   C    CAF  CAG    74.60  30.0  2
 IEJ  Var_03    HAC1  NAC  SAD  CAG   -59.26  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
 IEJ  plan-1  SAD  0.020
 IEJ  plan-1  CAG  0.020
 IEJ  plan-1  CAF  0.020
 IEJ  plan-1  CAH  0.020
 IEJ  plan-1  CAK  0.020
 IEJ  plan-1  CAJ  0.020
 IEJ  plan-1  C    0.020
 IEJ  plan-1  CAI  0.020
 IEJ  plan-1  HAH  0.020
 IEJ  plan-1  HAI  0.020
 IEJ  plan-1  HAK  0.020
 IEJ  plan-1  HAJ  0.020

