# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:22:22 2021
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-pentoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCOc1ccc(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
 L4W  L4W  4-pentoxybenzenesulfonamide  ligand  33  16  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L4W
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
 L4W  C4   C  CH2   0  -0.206  -2.3756   5.4132  13.2306
 L4W  C5   C  CR6   0   0.417  -4.1639   4.3820  14.4282
 L4W  C6   C  CR16  0  -0.340  -5.5040   4.4381  14.8250
 L4W  C7   C  CR16  0  -0.218  -6.0404   3.4457  15.6191
 L4W  C8   C  CR6   0  -0.241  -5.2401   2.3831  16.0245
 L4W  C9   C  CR16  0  -0.198  -3.9089   2.3169  15.6372
 L4W  C10  C  CR16  0  -0.376  -3.3672   3.3101  14.8407
 L4W  N    N  NC2   0  -0.887  -6.0141  -0.1422  15.9642
 L4W  C    C  CH3   0  -0.659  -1.6554   9.5485  15.0333
 L4W  O    O  O2    0  -0.460  -3.7336   5.3856  13.6615
 L4W  C1   C  CH2   0  -0.428  -1.4282   8.2055  14.3524
 L4W  C2   C  CH2   0  -0.421  -2.3907   7.9786  13.1912
 L4W  C3   C  CH2   0  -0.464  -2.1627   6.6774  12.4257
 L4W  O1   O  OS    0  -0.656  -7.2055   1.5525  17.5249
 L4W  O2   O  OS    0  -0.671  -4.9123   0.6903  18.0229
 L4W  S    S  S     0   1.358  -5.9036   1.1090  17.0412
 L4W  H1   H  HCH2  0   0.245  -2.1614   4.5345  12.6132
 L4W  H2   H  HCH2  0   0.231  -1.7076   5.3785  14.0972
 L4W  H3   H  HCR6  0   0.277  -6.1196   5.2684  14.5039
 L4W  H4   H  HCR6  0   0.283  -7.0773   3.5085  15.9188
 L4W  H5   H  HCR6  0   0.287  -3.2792   1.4945  15.9504
 L4W  H6   H  HCR6  0   0.294  -2.3289   3.2325  14.5518
 L4W  H7   H  HNC2  0   0.417  -6.1209  -1.0325  16.4419
 L4W  H8   H  HNC2  0   0.413  -6.7670  -0.0147  15.2957
 L4W  H9   H  HCH3  0   0.227  -0.9584   9.7042  15.8573
 L4W  H10  H  HCH3  0   0.216  -1.5269  10.3739  14.3303
 L4W  H11  H  HCH3  0   0.217  -2.6669   9.6167  15.4380
 L4W  H12  H  HCH2  0   0.217  -1.5313   7.4080  15.0934
 L4W  H13  H  HCH2  0   0.213  -0.3987   8.1475  13.9852
 L4W  H14  H  HCH2  0   0.224  -2.2906   8.8090  12.4864
 L4W  H15  H  HCH2  0   0.218  -3.4205   8.0225  13.5576
 L4W  H16  H  HCH2  0   0.240  -2.8081   6.6492  11.5436
 L4W  H17  H  HCH2  0   0.234  -1.1352   6.6472  12.0517

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
 L4W  C3   C2   single    1.527  0.020  1.527
 L4W  C3   C4   single    1.514  0.020  1.514
 L4W  C2   C1   single    1.525  0.020  1.525
 L4W  C4   O    single    1.425  0.020  1.425
 L4W  O    C5   single    1.334  0.020  1.334
 L4W  C1   C    single    1.523  0.020  1.523
 L4W  C5   C10  aromatic  1.398  0.020  1.398
 L4W  C5   C6   aromatic  1.399  0.020  1.399
 L4W  C10  C9   aromatic  1.384  0.020  1.384
 L4W  C6   C7   aromatic  1.380  0.020  1.380
 L4W  C9   C8   aromatic  1.388  0.020  1.388
 L4W  C7   C8   aromatic  1.391  0.020  1.391
 L4W  C8   S    single    1.760  0.020  1.760
 L4W  N    S    single    1.655  0.020  1.655
 L4W  O1   S    double    1.458  0.020  1.458
 L4W  S    O2   double    1.457  0.020  1.457
 L4W  C4   H1   single    0.970  0.020  1.090
 L4W  C4   H2   single    0.970  0.020  1.090
 L4W  C6   H3   single    0.930  0.020  1.080
 L4W  C7   H4   single    0.930  0.020  1.080
 L4W  C9   H5   single    0.930  0.020  1.080
 L4W  C10  H6   single    0.930  0.020  1.080
 L4W  N    H7   single    0.890  0.020  1.040
 L4W  N    H8   single    0.890  0.020  1.040
 L4W  C    H9   single    0.970  0.020  1.090
 L4W  C    H10  single    0.970  0.020  1.090
 L4W  C    H11  single    0.970  0.020  1.090
 L4W  C1   H12  single    0.970  0.020  1.090
 L4W  C1   H13  single    0.970  0.020  1.090
 L4W  C2   H14  single    0.970  0.020  1.090
 L4W  C2   H15  single    0.970  0.020  1.090
 L4W  C3   H16  single    0.970  0.020  1.090
 L4W  C3   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
 L4W  H2   C4   H1   107.55  3.000
 L4W  H2   C4   C3   111.19  3.000
 L4W  H1   C4   C3   110.05  3.000
 L4W  H2   C4   O    109.97  3.000
 L4W  H1   C4   O    109.96  3.000
 L4W  C3   C4   O    108.12  3.000
 L4W  O    C5   C10  124.23  3.000
 L4W  C10  C5   C6   119.54  3.000
 L4W  O    C5   C6   116.22  3.000
 L4W  H3   C6   C7   120.10  3.000
 L4W  H3   C6   C5   119.44  3.000
 L4W  C7   C6   C5   120.46  3.000
 L4W  H4   C7   C8   121.03  3.000
 L4W  H4   C7   C6   119.38  3.000
 L4W  C8   C7   C6   119.59  3.000
 L4W  S    C8   C9   119.22  3.000
 L4W  S    C8   C7   120.31  3.000
 L4W  C9   C8   C7   120.47  3.000
 L4W  H5   C9   C10  118.97  3.000
 L4W  H5   C9   C8   120.91  3.000
 L4W  C10  C9   C8   120.12  3.000
 L4W  H6   C10  C9   118.60  3.000
 L4W  H6   C10  C5   121.59  3.000
 L4W  C9   C10  C5   119.82  3.000
 L4W  H8   N    H7   109.98  3.000
 L4W  H8   N    S    112.54  3.000
 L4W  H7   N    S    111.33  3.000
 L4W  H11  C    H10  107.49  3.000
 L4W  H11  C    H9   107.65  3.000
 L4W  H10  C    H9   107.66  3.000
 L4W  H11  C    C1   111.05  3.000
 L4W  H10  C    C1   111.18  3.000
 L4W  H9   C    C1   111.62  3.000
 L4W  C5   O    C4   119.72  3.000
 L4W  H13  C1   H12  106.10  3.000
 L4W  H13  C1   C2   109.28  3.000
 L4W  H12  C1   C2   110.36  3.000
 L4W  H13  C1   C    109.70  3.000
 L4W  H12  C1   C    109.04  3.000
 L4W  C2   C1   C    112.18  3.000
 L4W  H15  C2   H14  105.75  3.000
 L4W  H15  C2   C3   110.04  3.000
 L4W  H14  C2   C3   108.08  3.000
 L4W  H15  C2   C1   109.46  3.000
 L4W  H14  C2   C1   108.65  3.000
 L4W  C3   C2   C1   114.48  3.000
 L4W  H17  C3   H16  106.13  3.000
 L4W  H17  C3   C2   109.59  3.000
 L4W  H16  C3   C2   109.78  3.000
 L4W  H17  C3   C4   106.91  3.000
 L4W  H16  C3   C4   108.93  3.000
 L4W  C2   C3   C4   115.10  3.000
 L4W  O2   S    O1   118.13  3.000
 L4W  O2   S    N    105.47  3.000
 L4W  O1   S    N    112.73  3.000
 L4W  O2   S    C8   109.93  3.000
 L4W  O1   S    C8   107.95  3.000
 L4W  N    S    C8   101.34  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
 L4W  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 L4W  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 L4W  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 L4W  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 L4W  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 L4W  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 L4W  CONST_07  S    C8   C7   C6    180.00   0.0  0
 L4W  CONST_08  O    C5   C6   C7    180.00   0.0  0
 L4W  CONST_09  O    C5   C10  C9    180.00   0.0  0
 L4W  CONST_10  S    C8   C9   C10   180.00   0.0  0
 L4W  CONST_11  H5   C9   C10  C5    180.00   0.0  0
 L4W  CONST_12  H4   C7   C6   C5    180.00   0.0  0
 L4W  CONST_13  H6   C10  C5   C6    180.00   0.0  0
 L4W  CONST_14  H3   C6   C7   C8    180.00   0.0  0
 L4W  Var_01    C10  C5   O    C4     -0.98  30.0  2
 L4W  Var_02    N    S    C8   C7    107.21  30.0  2
 L4W  Var_03    C3   C4   O    C5   -178.02  30.0  1
 L4W  Var_04    H7   N    S    C8    163.16  30.0  3
 L4W  Var_05    C1   C2   C3   C4     63.52  30.0  3
 L4W  Var_06    C3   C2   C1   C     177.06  30.0  2
 L4W  Var_07    C2   C3   C4   O      61.61  30.0  2
 L4W  Var_08    H9   C    C1   C2   -179.61  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
 L4W  plan-1  C5   0.020
 L4W  plan-1  C6   0.020
 L4W  plan-1  C7   0.020
 L4W  plan-1  C8   0.020
 L4W  plan-1  C9   0.020
 L4W  plan-1  C10  0.020
 L4W  plan-1  O    0.020
 L4W  plan-1  S    0.020
 L4W  plan-1  H3   0.020
 L4W  plan-1  H4   0.020
 L4W  plan-1  H5   0.020
 L4W  plan-1  H6   0.020

