# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:36:40 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-ethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)[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
 4JC  4JC  4-ethylbenzenesulfonamide  ligand  23  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4JC
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
 4JC  O1   O  OS    0  -0.659   2.5361  -1.0584   1.0211
 4JC  S    S  S     0   1.359   2.1637   0.0508   0.1541
 4JC  O    O  OS    0  -0.644   2.5891   1.3918   0.5344
 4JC  N    N  NC2   0  -0.856   2.6646  -0.3804  -1.3607
 4JC  C5   C  CR6   0  -0.222   0.4102   0.0753  -0.0576
 4JC  C4   C  CR16  0  -0.172  -0.2705  -1.1323  -0.1649
 4JC  C3   C  CR16  0  -0.266  -1.6444  -1.1172  -0.3178
 4JC  C6   C  CR16  0  -0.201  -0.2658   1.2845  -0.0988
 4JC  C7   C  CR16  0  -0.279  -1.6443   1.2792  -0.2536
 4JC  C2   C  CR6   0   0.156  -2.3514   0.0858  -0.3636
 4JC  C1   C  CH2   0  -0.501  -3.8484   0.0837  -0.4784
 4JC  C    C  CH3   0  -0.637  -4.5170  -0.1289   0.8792
 4JC  H1   H  HNC2  0   0.399   3.6217  -0.7208  -1.3520
 4JC  H2   H  HNC2  0   0.389   2.5659   0.3703  -2.0363
 4JC  H3   H  HCR6  0   0.262   0.2596  -2.0751  -0.1337
 4JC  H4   H  HCR6  0   0.235  -2.1786  -2.0558  -0.4039
 4JC  H5   H  HCR6  0   0.260   0.2650   2.2225  -0.0121
 4JC  H6   H  HCR6  0   0.229  -2.1763   2.2220  -0.2901
 4JC  H7   H  HCH2  0   0.233  -4.1858   1.0287  -0.9083
 4JC  H8   H  HCH2  0   0.236  -4.1626  -0.7055  -1.1649
 4JC  H9   H  HCH3  0   0.226  -4.2192  -1.0808   1.3206
 4JC  H10  H  HCH3  0   0.226  -4.2481   0.6630   1.5790
 4JC  H11  H  HCH3  0   0.228  -5.6024  -0.1323   0.7777

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
 4JC  C   C1   single    1.528  0.020  1.528
 4JC  C1  C2   single    1.501  0.020  1.501
 4JC  C2  C3   aromatic  1.396  0.020  1.396
 4JC  C2  C7   aromatic  1.391  0.020  1.391
 4JC  C3  C4   aromatic  1.382  0.020  1.382
 4JC  C7  C6   aromatic  1.387  0.020  1.387
 4JC  C4  C5   aromatic  1.390  0.020  1.390
 4JC  C6  C5   aromatic  1.386  0.020  1.386
 4JC  C5  S    single    1.766  0.020  1.766
 4JC  O   S    double    1.457  0.020  1.457
 4JC  S   O1   double    1.456  0.020  1.456
 4JC  S   N    single    1.653  0.020  1.653
 4JC  N   H1   single    0.890  0.020  1.040
 4JC  N   H2   single    0.890  0.020  1.040
 4JC  C4  H3   single    0.930  0.020  1.080
 4JC  C3  H4   single    0.930  0.020  1.080
 4JC  C6  H5   single    0.930  0.020  1.080
 4JC  C7  H6   single    0.930  0.020  1.080
 4JC  C1  H7   single    0.970  0.020  1.090
 4JC  C1  H8   single    0.970  0.020  1.090
 4JC  C   H9   single    0.970  0.020  1.090
 4JC  C   H10  single    0.970  0.020  1.090
 4JC  C   H11  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
 4JC  C5   S   N    101.22  3.000
 4JC  N    S   O    113.00  3.000
 4JC  C5   S   O    107.96  3.000
 4JC  N    S   O1   105.63  3.000
 4JC  O    S   O1   118.09  3.000
 4JC  C5   S   O1   109.62  3.000
 4JC  H2   N   H1   110.20  3.000
 4JC  H2   N   S    112.81  3.000
 4JC  H1   N   S    111.41  3.000
 4JC  C6   C5  C4   121.10  3.000
 4JC  C6   C5  S    119.99  3.000
 4JC  C4   C5  S    118.90  3.000
 4JC  H3   C4  C3   119.97  3.000
 4JC  H3   C4  C5   120.97  3.000
 4JC  C3   C4  C5   119.06  3.000
 4JC  H4   C3  C2   119.62  3.000
 4JC  H4   C3  C4   119.30  3.000
 4JC  C2   C3  C4   121.08  3.000
 4JC  H5   C6  C7   120.01  3.000
 4JC  H5   C6  C5   121.00  3.000
 4JC  C7   C6  C5   118.99  3.000
 4JC  H6   C7  C2   119.63  3.000
 4JC  H6   C7  C6   119.24  3.000
 4JC  C2   C7  C6   121.13  3.000
 4JC  C1   C2  C7   120.92  3.000
 4JC  C7   C2  C3   118.63  3.000
 4JC  C1   C2  C3   120.41  3.000
 4JC  H8   C1  H7   106.80  3.000
 4JC  H8   C1  C    109.39  3.000
 4JC  H7   C1  C    109.58  3.000
 4JC  H8   C1  C2   109.63  3.000
 4JC  H7   C1  C2   109.70  3.000
 4JC  C    C1  C2   111.62  3.000
 4JC  H11  C   H10  107.91  3.000
 4JC  H11  C   H9   107.86  3.000
 4JC  H10  C   H9   107.87  3.000
 4JC  H11  C   C1   110.69  3.000
 4JC  H10  C   C1   111.17  3.000
 4JC  H9   C   C1   111.19  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
 4JC  CONST_01  C2  C3  C4  C5     0.00   0.0  0
 4JC  CONST_02  C2  C7  C6  C5     0.00   0.0  0
 4JC  CONST_03  C7  C2  C3  C4     0.00   0.0  0
 4JC  CONST_04  C7  C6  C5  C4     0.00   0.0  0
 4JC  CONST_05  C6  C7  C2  C3     0.00   0.0  0
 4JC  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 4JC  CONST_07  C3  C4  C5  S    180.00   0.0  0
 4JC  CONST_08  C7  C6  C5  S    180.00   0.0  0
 4JC  CONST_09  C1  C2  C3  C4   180.00   0.0  0
 4JC  CONST_10  C1  C2  C7  C6   180.00   0.0  0
 4JC  CONST_11  H4  C3  C4  C5   180.00   0.0  0
 4JC  CONST_12  H6  C7  C6  C5   180.00   0.0  0
 4JC  CONST_13  H5  C6  C5  C4   180.00   0.0  0
 4JC  CONST_14  H3  C4  C5  C6   180.00   0.0  0
 4JC  Var_01    C4  C5  S   O1   -37.69  30.0  2
 4JC  Var_02    C   C1  C2  C3    81.83  30.0  3
 4JC  Var_03    H1  N   S   C5  -162.29  30.0  3
 4JC  Var_04    H9  C   C1  C2   -59.86  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
 4JC  plan-1  S   0.020
 4JC  plan-1  C5  0.020
 4JC  plan-1  C4  0.020
 4JC  plan-1  C3  0.020
 4JC  plan-1  C6  0.020
 4JC  plan-1  C7  0.020
 4JC  plan-1  C2  0.020
 4JC  plan-1  C1  0.020
 4JC  plan-1  H3  0.020
 4JC  plan-1  H4  0.020
 4JC  plan-1  H5  0.020
 4JC  plan-1  H6  0.020

