# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:37:45 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: N,N-diethyl-4-methylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1ccc(C)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
 PJP  PJP  N,N-diethyl-4-methylbenzene-1-sulfonamide  ligand  32  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PJP
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
 PJP  C1   C  CH3   0  -0.644   6.4430   2.8355   -8.5096
 PJP  C2   C  CH2   0  -0.317   7.0818   4.1573   -8.1281
 PJP  C11  C  CR16  0  -0.289   9.6149   8.7687   -8.5814
 PJP  C12  C  CR6   0   0.109   8.4290   9.4540   -8.8419
 PJP  C13  C  CR16  0  -0.285   7.3904   8.7655   -9.4663
 PJP  C14  C  CR16  0  -0.227   7.5175   7.4292   -9.8094
 PJP  C15  C  CH3   0  -0.720   8.2639  10.8883   -8.4411
 PJP  C10  C  CR16  0  -0.223   9.7617   7.4339   -8.9204
 PJP  C4   C  CH2   0  -0.310   9.4699   4.2624   -7.4070
 PJP  C5   C  CH3   0  -0.660   9.4673   2.9607   -6.6251
 PJP  C9   C  CR6   0  -0.200   8.7051   6.7652   -9.5273
 PJP  N3   N  N     0  -0.552   8.5003   4.2301   -8.5043
 PJP  O7   O  OS    0  -0.653   7.8429   4.6898  -10.8643
 PJP  O8   O  OS    0  -0.656  10.2612   4.7741  -10.1971
 PJP  S6   S  S     0   1.363   8.8643   5.0384   -9.8888
 PJP  H1   H  HCH3  0   0.229   5.3995   2.8210   -8.1938
 PJP  H2   H  HCH3  0   0.233   6.4710   2.6829   -9.5872
 PJP  H3   H  HCH3  0   0.231   6.9511   1.9974   -8.0329
 PJP  H4   H  HCH2  0   0.260   7.0246   4.3078   -7.0492
 PJP  H5   H  HCH2  0   0.256   6.5168   4.9855   -8.5622
 PJP  H6   H  HCR6  0   0.264  10.4426   9.2863   -8.1130
 PJP  H7   H  HCR6  0   0.263   6.4665   9.2816   -9.6970
 PJP  H8   H  HCR6  0   0.280   6.6996   6.9232  -10.3037
 PJP  H9   H  HCH3  0   0.257   7.7693  10.9576   -7.4701
 PJP  H10  H  HCH3  0   0.249   9.2238  11.3951   -8.3534
 PJP  H11  H  HCH3  0   0.250   7.6500  11.4349   -9.1558
 PJP  H12  H  HCR6  0   0.280  10.6986   6.9323   -8.7185
 PJP  H13  H  HCH2  0   0.263  10.4649   4.4199   -7.8180
 PJP  H14  H  HCH2  0   0.238   9.2593   5.1036   -6.7375
 PJP  H15  H  HCH3  0   0.244  10.2382   3.0006   -5.8561
 PJP  H16  H  HCH3  0   0.233   8.5153   2.7827   -6.1250
 PJP  H17  H  HCH3  0   0.233   9.6763   2.1138   -7.2783

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
 PJP  O7   S6   double    1.455  0.020  1.455
 PJP  O8   S6   double    1.455  0.020  1.455
 PJP  S6   C9   single    1.771  0.020  1.771
 PJP  S6   N3   single    1.644  0.020  1.644
 PJP  C14  C9   aromatic  1.390  0.020  1.390
 PJP  C14  C13  aromatic  1.386  0.020  1.386
 PJP  C9   C10  aromatic  1.390  0.020  1.390
 PJP  C13  C12  aromatic  1.394  0.020  1.394
 PJP  C10  C11  aromatic  1.385  0.020  1.385
 PJP  C12  C11  aromatic  1.394  0.020  1.394
 PJP  C12  C15  single    1.498  0.020  1.498
 PJP  N3   C2   single    1.469  0.020  1.469
 PJP  N3   C4   single    1.465  0.020  1.465
 PJP  C2   C1   single    1.517  0.020  1.517
 PJP  C4   C5   single    1.519  0.020  1.519
 PJP  C1   H1   single    0.970  0.020  1.090
 PJP  C1   H2   single    0.970  0.020  1.090
 PJP  C1   H3   single    0.970  0.020  1.090
 PJP  C2   H4   single    0.970  0.020  1.090
 PJP  C2   H5   single    0.970  0.020  1.090
 PJP  C11  H6   single    0.930  0.020  1.080
 PJP  C13  H7   single    0.930  0.020  1.080
 PJP  C14  H8   single    0.930  0.020  1.080
 PJP  C15  H9   single    0.970  0.020  1.090
 PJP  C15  H10  single    0.970  0.020  1.090
 PJP  C15  H11  single    0.970  0.020  1.090
 PJP  C10  H12  single    0.930  0.020  1.080
 PJP  C4   H13  single    0.970  0.020  1.090
 PJP  C4   H14  single    0.970  0.020  1.090
 PJP  C5   H15  single    0.970  0.020  1.090
 PJP  C5   H16  single    0.970  0.020  1.090
 PJP  C5   H17  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
 PJP  H3   C1   H2   108.25  3.000
 PJP  H3   C1   H1   108.01  3.000
 PJP  H2   C1   H1   108.02  3.000
 PJP  H3   C1   C2   111.33  3.000
 PJP  H2   C1   C2   111.12  3.000
 PJP  H1   C1   C2   109.99  3.000
 PJP  H5   C2   H4   105.14  3.000
 PJP  H5   C2   N3   111.10  3.000
 PJP  H4   C2   N3   107.28  3.000
 PJP  H5   C2   C1   110.05  3.000
 PJP  H4   C2   C1   110.30  3.000
 PJP  N3   C2   C1   112.66  3.000
 PJP  H6   C11  C10  119.05  3.000
 PJP  H6   C11  C12  119.74  3.000
 PJP  C10  C11  C12  121.21  3.000
 PJP  C15  C12  C13  120.70  3.000
 PJP  C15  C12  C11  120.95  3.000
 PJP  C13  C12  C11  118.34  3.000
 PJP  H7   C13  C14  119.02  3.000
 PJP  H7   C13  C12  119.71  3.000
 PJP  C14  C13  C12  121.26  3.000
 PJP  H8   C14  C9   121.04  3.000
 PJP  H8   C14  C13  119.67  3.000
 PJP  C9   C14  C13  119.28  3.000
 PJP  H11  C15  H10  108.42  3.000
 PJP  H11  C15  H9   107.24  3.000
 PJP  H10  C15  H9   107.34  3.000
 PJP  H11  C15  C12  111.53  3.000
 PJP  H10  C15  C12  111.71  3.000
 PJP  H9   C15  C12  110.40  3.000
 PJP  H12  C10  C9   121.12  3.000
 PJP  H12  C10  C11  119.54  3.000
 PJP  C9   C10  C11  119.34  3.000
 PJP  H14  C4   H13  107.19  3.000
 PJP  H14  C4   N3   110.34  3.000
 PJP  H13  C4   N3   109.00  3.000
 PJP  H14  C4   C5   110.07  3.000
 PJP  H13  C4   C5   108.67  3.000
 PJP  N3   C4   C5   111.45  3.000
 PJP  H17  C5   H16  108.39  3.000
 PJP  H17  C5   H15  108.41  3.000
 PJP  H16  C5   H15  107.46  3.000
 PJP  H17  C5   C4   110.93  3.000
 PJP  H16  C5   C4   112.19  3.000
 PJP  H15  C5   C4   109.32  3.000
 PJP  S6   C9   C10  119.33  3.000
 PJP  C10  C9   C14  120.56  3.000
 PJP  S6   C9   C14  120.08  3.000
 PJP  S6   N3   C4   118.26  3.000
 PJP  C4   N3   C2   116.64  3.000
 PJP  S6   N3   C2   116.99  3.000
 PJP  O8   S6   O7   119.24  3.000
 PJP  O8   S6   N3   107.57  3.000
 PJP  O7   S6   N3   106.95  3.000
 PJP  N3   S6   C9   106.71  3.000
 PJP  O8   S6   C9   107.86  3.000
 PJP  O7   S6   C9   107.90  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
 PJP  CONST_01  C14  C9   C10  C11    0.00   0.0  0
 PJP  CONST_02  C14  C13  C12  C11    0.00   0.0  0
 PJP  CONST_03  C9   C14  C13  C12    0.00   0.0  0
 PJP  CONST_04  C9   C10  C11  C12    0.00   0.0  0
 PJP  CONST_05  C10  C9   C14  C13    0.00   0.0  0
 PJP  CONST_06  C10  C11  C12  C13    0.00   0.0  0
 PJP  CONST_07  S6   C9   C10  C11  180.00   0.0  0
 PJP  CONST_08  S6   C9   C14  C13  180.00   0.0  0
 PJP  CONST_09  C15  C12  C13  C14  180.00   0.0  0
 PJP  CONST_10  C10  C11  C12  C15  180.00   0.0  0
 PJP  CONST_11  H7   C13  C12  C11  180.00   0.0  0
 PJP  CONST_12  H8   C14  C13  C12  180.00   0.0  0
 PJP  CONST_13  H12  C10  C11  C12  180.00   0.0  0
 PJP  CONST_14  H6   C11  C12  C13  180.00   0.0  0
 PJP  Var_01    O7   S6   C9   C14   19.61  30.0  3
 PJP  Var_02    H9   C15  C12  C11  -95.07  30.0  2
 PJP  Var_03    C9   S6   N3   C2    74.98  30.0  3
 PJP  Var_04    S6   N3   C2   C1    99.45  30.0  2
 PJP  Var_05    C5   C4   N3   C2    65.88  30.0  3
 PJP  Var_06    H1   C1   C2   N3   178.89  30.0  3
 PJP  Var_07    H15  C5   C4   N3   176.78  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
 PJP  plan-1  C11  0.020
 PJP  plan-1  C12  0.020
 PJP  plan-1  C13  0.020
 PJP  plan-1  C14  0.020
 PJP  plan-1  C15  0.020
 PJP  plan-1  C10  0.020
 PJP  plan-1  C9   0.020
 PJP  plan-1  S6   0.020
 PJP  plan-1  H6   0.020
 PJP  plan-1  H7   0.020
 PJP  plan-1  H8   0.020
 PJP  plan-1  H12  0.020

