# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 00:48:38 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-pentylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(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
 L4K  L4K  4-pentylbenzenesulfonamide  ligand  32  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L4K
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
 L4K  N    N  NC2   0  -0.887   4.1561   0.6376  -0.9559
 L4K  C    C  CH3   0  -0.662  -7.1003   0.1478   0.6951
 L4K  O    O  OS    0  -0.670   3.6028   0.9056   1.4462
 L4K  C1   C  CH2   0  -0.419  -5.6096   0.2069   0.9978
 L4K  C10  C  CR16  0  -0.296  -0.2839   1.0259  -0.6079
 L4K  C2   C  CH2   0  -0.411  -4.7458  -0.0436  -0.2324
 L4K  C3   C  CH2   0  -0.414  -3.2545  -0.0063   0.0718
 L4K  C5   C  CR6   0   0.152  -0.9269  -0.1908  -0.8480
 L4K  C6   C  CR16  0  -0.308  -0.1924  -1.3659  -0.7285
 L4K  C7   C  CR16  0  -0.218   1.1492  -1.3416  -0.3727
 L4K  C8   C  CR6   0  -0.227   1.7594  -0.1209  -0.1352
 L4K  C9   C  CR16  0  -0.200   1.0500   1.0702  -0.2498
 L4K  O1   O  OS    0  -0.654   3.9027  -1.4257   0.5982
 L4K  S    S  S     0   1.359   3.4521  -0.0594   0.3655
 L4K  H1   H  HNC2  0   0.419   5.0663   1.0286  -0.7311
 L4K  H2   H  HNC2  0   0.415   4.2291   0.0038  -1.7450
 L4K  H3   H  HCH3  0   0.216  -7.3791   0.8851  -0.0602
 L4K  H4   H  HCH3  0   0.216  -7.3865  -0.8349   0.3160
 L4K  H5   H  HCH3  0   0.227  -7.6980   0.3458   1.5855
 L4K  H6   H  HCH2  0   0.212  -5.3604   1.1848   1.4209
 L4K  H7   H  HCH2  0   0.212  -5.3632  -0.5293   1.7691
 L4K  H8   H  HCR6  0   0.263  -0.8377   1.9522  -0.7016
 L4K  H9   H  HCH2  0   0.212  -5.0037  -1.0164  -0.6649
 L4K  H10  H  HCH2  0   0.211  -4.9800   0.7029  -0.9993
 L4K  H11  H  HCH2  0   0.223  -2.9973   0.9559   0.5256
 L4K  H12  H  HCH2  0   0.224  -3.0130  -0.7721   0.8158
 L4K  H13  H  HCH2  0   0.244  -2.6481  -1.1780  -1.6341
 L4K  H14  H  HCH2  0   0.246  -2.6208   0.5556  -1.9094
 L4K  H15  H  HCR6  0   0.262  -0.6708  -2.3192  -0.9156
 L4K  H16  H  HCR6  0   0.280   1.7004  -2.2674  -0.2823
 L4K  H17  H  HCR6  0   0.281   1.5276   2.0236  -0.0657
 L4K  C4   C  CH2   0  -0.507  -2.3912  -0.2208  -1.1744

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
 L4K  C2   C1   single    1.524  0.020  1.524
 L4K  C2   C3   single    1.523  0.020  1.523
 L4K  C4   C3   single    1.531  0.020  1.531
 L4K  C4   C5   single    1.501  0.020  1.501
 L4K  C1   C    single    1.522  0.020  1.522
 L4K  C5   C6   aromatic  1.391  0.020  1.391
 L4K  C5   C10  aromatic  1.397  0.020  1.397
 L4K  C6   C7   aromatic  1.388  0.020  1.388
 L4K  C10  C9   aromatic  1.382  0.020  1.382
 L4K  C7   C8   aromatic  1.385  0.020  1.385
 L4K  C9   C8   aromatic  1.391  0.020  1.391
 L4K  C8   S    single    1.766  0.020  1.766
 L4K  N    S    single    1.652  0.020  1.652
 L4K  O1   S    double    1.457  0.020  1.457
 L4K  S    O    double    1.457  0.020  1.457
 L4K  N    H1   single    0.890  0.020  1.040
 L4K  N    H2   single    0.890  0.020  1.040
 L4K  C    H3   single    0.970  0.020  1.090
 L4K  C    H4   single    0.970  0.020  1.090
 L4K  C    H5   single    0.970  0.020  1.090
 L4K  C1   H6   single    0.970  0.020  1.090
 L4K  C1   H7   single    0.970  0.020  1.090
 L4K  C10  H8   single    0.930  0.020  1.080
 L4K  C2   H9   single    0.970  0.020  1.090
 L4K  C2   H10  single    0.970  0.020  1.090
 L4K  C3   H11  single    0.970  0.020  1.090
 L4K  C3   H12  single    0.970  0.020  1.090
 L4K  C4   H13  single    0.970  0.020  1.090
 L4K  C4   H14  single    0.970  0.020  1.090
 L4K  C6   H15  single    0.930  0.020  1.080
 L4K  C7   H16  single    0.930  0.020  1.080
 L4K  C9   H17  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
 L4K  H2   N    H1   110.37  3.000
 L4K  H2   N    S    112.91  3.000
 L4K  H1   N    S    111.55  3.000
 L4K  H5   C    H4   107.66  3.000
 L4K  H5   C    H3   107.59  3.000
 L4K  H4   C    H3   107.50  3.000
 L4K  H5   C    C1   111.55  3.000
 L4K  H4   C    C1   111.15  3.000
 L4K  H3   C    C1   111.19  3.000
 L4K  H7   C1   H6   106.11  3.000
 L4K  H7   C1   C2   109.32  3.000
 L4K  H6   C1   C2   109.27  3.000
 L4K  H7   C1   C    109.54  3.000
 L4K  H6   C1   C    109.55  3.000
 L4K  C2   C1   C    112.83  3.000
 L4K  H8   C10  C9   119.24  3.000
 L4K  H8   C10  C5   119.64  3.000
 L4K  C9   C10  C5   121.12  3.000
 L4K  H10  C2   H9   106.17  3.000
 L4K  H10  C2   C3   109.43  3.000
 L4K  H9   C2   C3   109.34  3.000
 L4K  H10  C2   C1   109.38  3.000
 L4K  H9   C2   C1   109.35  3.000
 L4K  C3   C2   C1   112.94  3.000
 L4K  H12  C3   H11  106.34  3.000
 L4K  H12  C3   C4   109.32  3.000
 L4K  H11  C3   C4   109.15  3.000
 L4K  H12  C3   C2   109.56  3.000
 L4K  H11  C3   C2   109.55  3.000
 L4K  C4   C3   C2   112.72  3.000
 L4K  C6   C5   C4   121.14  3.000
 L4K  C6   C5   C10  118.55  3.000
 L4K  C4   C5   C10  120.26  3.000
 L4K  H15  C6   C7   119.12  3.000
 L4K  H15  C6   C5   119.71  3.000
 L4K  C7   C6   C5   121.17  3.000
 L4K  H16  C7   C8   121.04  3.000
 L4K  H16  C7   C6   119.94  3.000
 L4K  C8   C7   C6   119.02  3.000
 L4K  S    C8   C9   118.83  3.000
 L4K  S    C8   C7   120.10  3.000
 L4K  C9   C8   C7   121.05  3.000
 L4K  H17  C9   C8   121.02  3.000
 L4K  H17  C9   C10  119.89  3.000
 L4K  C8   C9   C10  119.09  3.000
 L4K  O1   S    C8   107.99  3.000
 L4K  O1   S    O    118.08  3.000
 L4K  C8   S    O    109.42  3.000
 L4K  O    S    N    105.66  3.000
 L4K  O1   S    N    113.05  3.000
 L4K  C8   S    N    101.32  3.000
 L4K  H14  C4   H13  106.85  3.000
 L4K  H14  C4   C5   109.69  3.000
 L4K  H13  C4   C5   109.79  3.000
 L4K  H14  C4   C3   109.23  3.000
 L4K  H13  C4   C3   109.43  3.000
 L4K  C5   C4   C3   111.74  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
 L4K  CONST_01  C7   C6   C5   C10     0.00   0.0  0
 L4K  CONST_02  C7   C8   C9   C10     0.00   0.0  0
 L4K  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 L4K  CONST_04  C8   C9   C10  C5      0.00   0.0  0
 L4K  CONST_05  C9   C10  C5   C6      0.00   0.0  0
 L4K  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 L4K  CONST_07  S    C8   C9   C10   180.00   0.0  0
 L4K  CONST_08  C7   C6   C5   C4    180.00   0.0  0
 L4K  CONST_09  C9   C10  C5   C4    180.00   0.0  0
 L4K  CONST_10  S    C8   C7   C6    180.00   0.0  0
 L4K  CONST_11  H15  C6   C5   C10   180.00   0.0  0
 L4K  CONST_12  H16  C7   C6   C5    180.00   0.0  0
 L4K  CONST_13  H17  C9   C10  C5    180.00   0.0  0
 L4K  CONST_14  H8   C10  C5   C6    180.00   0.0  0
 L4K  Var_01    C7   C8   S    N     112.45  30.0  2
 L4K  Var_02    C3   C4   C5   C10   -76.37  30.0  2
 L4K  Var_03    C5   C4   C3   C2   -179.55  30.0  1
 L4K  Var_04    H1   N    S    C8    161.08  30.0  3
 L4K  Var_05    C3   C2   C1   C    -179.11  30.0  1
 L4K  Var_06    C4   C3   C2   C1   -178.44  30.0  3
 L4K  Var_07    H3   C    C1   C2    -58.97  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
 L4K  plan-1  C10  0.020
 L4K  plan-1  C5   0.020
 L4K  plan-1  C6   0.020
 L4K  plan-1  C7   0.020
 L4K  plan-1  C8   0.020
 L4K  plan-1  C9   0.020
 L4K  plan-1  S    0.020
 L4K  plan-1  H8   0.020
 L4K  plan-1  H15  0.020
 L4K  plan-1  H16  0.020
 L4K  plan-1  H17  0.020
 L4K  plan-1  C4   0.020

