# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:47:24 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-propylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccc(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
 4JE  4JE  4-propylbenzenesulfonamide  ligand  26  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 OK
;

data_comp_4JE
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
 4JE  C1   C  CH2   0  -0.419   4.1192   0.1357   0.6644
 4JE  C5   C  CR16  0  -0.202  -0.1675   1.1356  -0.1772
 4JE  C2   C  CH2   0  -0.500   3.3843  -0.0996  -0.6577
 4JE  C8   C  CR16  0  -0.304   1.1836  -1.2837  -0.3554
 4JE  C3   C  CR6   0   0.149   1.8947  -0.0940  -0.4792
 4JE  O1   O  OS    0  -0.669  -2.9300   1.0764   1.1010
 4JE  O    O  OS    0  -0.654  -3.0153  -1.3734   0.6161
 4JE  N    N  NC2   0  -0.887  -3.1499   0.3995  -1.2749
 4JE  C6   C  CR6   0  -0.226  -0.8522  -0.0687  -0.0578
 4JE  C4   C  CR16  0  -0.296   1.1988   1.1130  -0.3871
 4JE  C7   C  CR16  0  -0.217  -0.1875  -1.2817  -0.1432
 4JE  C    C  CH3   0  -0.666   5.6308   0.1319   0.4916
 4JE  H1   H  HCH2  0   0.226   3.7980   1.0907   1.0898
 4JE  H2   H  HCH2  0   0.227   3.8260  -0.6350   1.3825
 4JE  H3   H  HCR6  0   0.282  -0.6884   2.0816  -0.1094
 4JE  H4   H  HCH2  0   0.244   3.6730   0.6770  -1.3713
 4JE  H5   H  HCH2  0   0.243   3.7016  -1.0545  -1.0846
 4JE  H6   H  HCR6  0   0.262   1.7060  -2.2297  -0.4282
 4JE  H7   H  HNC2  0   0.418  -4.1067   0.7387  -1.2324
 4JE  H8   H  HNC2  0   0.415  -3.0749  -0.3509  -1.9539
 4JE  H9   H  HCR6  0   0.263   1.7358   2.0490  -0.4836
 4JE  H10  H  HCR6  0   0.280  -0.7206  -2.2177  -0.0481
 4JE  H11  H  HCH3  0   0.220   5.9491   0.8994  -0.2161
 4JE  H12  H  HCH3  0   0.232   6.1372   0.3238   1.4380
 4JE  H13  H  HCH3  0   0.221   5.9831  -0.8300   0.1157
 4JE  S    S  S     0   1.360  -2.5961  -0.0347   0.2206

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
 4JE  C   C1   single    1.521  0.020  1.521
 4JE  C1  C2   single    1.531  0.020  1.531
 4JE  C2  C3   single    1.500  0.020  1.500
 4JE  C3  C4   aromatic  1.396  0.020  1.396
 4JE  C3  C8   aromatic  1.391  0.020  1.391
 4JE  C4  C5   aromatic  1.383  0.020  1.383
 4JE  C8  C7   aromatic  1.387  0.020  1.387
 4JE  C5  C6   aromatic  1.390  0.020  1.390
 4JE  C7  C6   aromatic  1.386  0.020  1.386
 4JE  C6  S    single    1.766  0.020  1.766
 4JE  O1  S    double    1.456  0.020  1.456
 4JE  S   O    double    1.458  0.020  1.458
 4JE  S   N    single    1.653  0.020  1.653
 4JE  C1  H1   single    0.970  0.020  1.090
 4JE  C1  H2   single    0.970  0.020  1.090
 4JE  C5  H3   single    0.930  0.020  1.080
 4JE  C2  H4   single    0.970  0.020  1.090
 4JE  C2  H5   single    0.970  0.020  1.090
 4JE  C8  H6   single    0.930  0.020  1.080
 4JE  N   H7   single    0.890  0.020  1.040
 4JE  N   H8   single    0.890  0.020  1.040
 4JE  C4  H9   single    0.930  0.020  1.080
 4JE  C7  H10  single    0.930  0.020  1.080
 4JE  C   H11  single    0.970  0.020  1.090
 4JE  C   H12  single    0.970  0.020  1.090
 4JE  C   H13  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
 4JE  H2   C1  H1   106.33  3.000
 4JE  H2   C1  C    109.83  3.000
 4JE  H1   C1  C    109.76  3.000
 4JE  H2   C1  C2   109.28  3.000
 4JE  H1   C1  C2   109.22  3.000
 4JE  C    C1  C2   112.24  3.000
 4JE  H3   C5  C4   119.97  3.000
 4JE  H3   C5  C6   120.97  3.000
 4JE  C4   C5  C6   119.05  3.000
 4JE  H5   C2  H4   106.79  3.000
 4JE  H5   C2  C3   109.75  3.000
 4JE  H4   C2  C3   109.70  3.000
 4JE  H5   C2  C1   109.41  3.000
 4JE  H4   C2  C1   109.13  3.000
 4JE  C3   C2  C1   111.92  3.000
 4JE  H6   C8  C7   119.22  3.000
 4JE  H6   C8  C3   119.62  3.000
 4JE  C7   C8  C3   121.16  3.000
 4JE  C4   C3  C8   118.59  3.000
 4JE  C8   C3  C2   120.98  3.000
 4JE  C4   C3  C2   120.39  3.000
 4JE  H8   N   H7   110.15  3.000
 4JE  H8   N   S    112.73  3.000
 4JE  H7   N   S    111.43  3.000
 4JE  C7   C6  S    120.01  3.000
 4JE  S    C6  C5   118.89  3.000
 4JE  C7   C6  C5   121.10  3.000
 4JE  H9   C4  C3   119.60  3.000
 4JE  H9   C4  C5   119.29  3.000
 4JE  C3   C4  C5   121.10  3.000
 4JE  H10  C7  C6   121.05  3.000
 4JE  H10  C7  C8   119.96  3.000
 4JE  C6   C7  C8   118.99  3.000
 4JE  H13  C   H12  107.71  3.000
 4JE  H13  C   H11  107.60  3.000
 4JE  H12  C   H11  107.68  3.000
 4JE  H13  C   C1   111.23  3.000
 4JE  H12  C   C1   111.25  3.000
 4JE  H11  C   C1   111.20  3.000
 4JE  C6   S   N    101.15  3.000
 4JE  N    S   O    112.98  3.000
 4JE  C6   S   O    108.00  3.000
 4JE  N    S   O1   105.65  3.000
 4JE  O    S   O1   118.08  3.000
 4JE  C6   S   O1   109.65  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
 4JE  CONST_01  C8   C3  C4  C5     0.00   0.0  0
 4JE  CONST_02  C8   C7  C6  C5     0.00   0.0  0
 4JE  CONST_03  C6   C5  C4  C3     0.00   0.0  0
 4JE  CONST_04  C6   C7  C8  C3     0.00   0.0  0
 4JE  CONST_05  C7   C8  C3  C4     0.00   0.0  0
 4JE  CONST_06  C7   C6  C5  C4     0.00   0.0  0
 4JE  CONST_07  C2   C3  C4  C5   180.00   0.0  0
 4JE  CONST_08  C7   C8  C3  C2   180.00   0.0  0
 4JE  CONST_09  S    C6  C7  C8   180.00   0.0  0
 4JE  CONST_10  C4   C5  C6  S    180.00   0.0  0
 4JE  CONST_11  H10  C7  C6  C5   180.00   0.0  0
 4JE  CONST_12  H9   C4  C3  C8   180.00   0.0  0
 4JE  CONST_13  H3   C5  C4  C3   180.00   0.0  0
 4JE  CONST_14  H6   C8  C7  C6   180.00   0.0  0
 4JE  Var_01    C4   C3  C2  C1    79.96  30.0  2
 4JE  Var_02    O1   S   C6  C5   -37.02  30.0  2
 4JE  Var_03    C    C1  C2  C3  -179.98  30.0  1
 4JE  Var_04    H7   N   S   C6  -162.74  30.0  3
 4JE  Var_05    H11  C   C1  C2    58.66  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
 4JE  plan-1  C5   0.020
 4JE  plan-1  C2   0.020
 4JE  plan-1  C8   0.020
 4JE  plan-1  C3   0.020
 4JE  plan-1  C6   0.020
 4JE  plan-1  C4   0.020
 4JE  plan-1  C7   0.020
 4JE  plan-1  H3   0.020
 4JE  plan-1  H6   0.020
 4JE  plan-1  H9   0.020
 4JE  plan-1  H10  0.020
 4JE  plan-1  S    0.020

