# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:45:46 2021
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-hexylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1ccc(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
 L4Q  L4Q  4-hexylbenzenesulfonamide  ligand  35  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_L4Q
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
 L4Q  C4   C  CH2   0  -0.414  -2.8259   6.4729  14.4378
 L4Q  C5   C  CH2   0  -0.507  -3.6125   5.4991  13.5567
 L4Q  C6   C  CR6   0   0.153  -4.2008   4.3682  14.3479
 L4Q  C7   C  CR16  0  -0.297  -3.3946   3.3208  14.7984
 L4Q  C8   C  CR16  0  -0.203  -3.9190   2.2931  15.5603
 L4Q  C9   C  CR6   0  -0.226  -5.2726   2.3102  15.8789
 L4Q  C10  C  CR16  0  -0.217  -6.0956   3.3383  15.4479
 L4Q  C11  C  CR16  0  -0.308  -5.5510   4.3603  14.6839
 L4Q  N    N  NC2   0  -0.887  -5.9897  -0.2299  15.7416
 L4Q  C    C  CH3   0  -0.663  -0.2381  10.8399  14.6172
 L4Q  O    O  OS    0  -0.654  -7.2662   1.4003  17.3028
 L4Q  C1   C  CH2   0  -0.419  -1.0707   9.8951  13.7621
 L4Q  C2   C  CH2   0  -0.408  -1.5022   8.6418  14.5139
 L4Q  C3   C  CH2   0  -0.416  -2.3244   7.6836  13.6619
 L4Q  O1   O  OS    0  -0.669  -4.9672   0.5815  17.8514
 L4Q  S    S  S     0   1.359  -5.9411   0.9957  16.8513
 L4Q  H1   H  HCH2  0   0.224  -3.4603   6.8079  15.2645
 L4Q  H2   H  HCH2  0   0.223  -1.9803   5.9485  14.8942
 L4Q  H3   H  HCH2  0   0.244  -4.4122   6.0394  13.0441
 L4Q  H4   H  HCH2  0   0.246  -2.9531   5.1031  12.7796
 L4Q  H5   H  HCR6  0   0.263  -2.3409   3.3087  14.5479
 L4Q  H6   H  HCR6  0   0.281  -3.2775   1.4898  15.8981
 L4Q  H7   H  HCR6  0   0.280  -7.1478   3.3526  15.6965
 L4Q  H8   H  HCR6  0   0.262  -6.1919   5.1637  14.3423
 L4Q  H9   H  HNC2  0   0.418  -6.0628  -1.1357  16.1959
 L4Q  H10  H  HNC2  0   0.414  -6.7411  -0.1161  15.0690
 L4Q  H11  H  HCH3  0   0.226   0.0383  11.7412  14.0690
 L4Q  H12  H  HCH3  0   0.216  -0.7867  11.1507  15.5084
 L4Q  H13  H  HCH3  0   0.216   0.6836  10.3598  14.9509
 L4Q  H14  H  HCH2  0   0.211  -0.5022   9.6074  12.8722
 L4Q  H15  H  HCH2  0   0.211  -1.9597  10.4178  13.3953
 L4Q  H16  H  HCH2  0   0.207  -2.0823   8.9339  15.3965
 L4Q  H17  H  HCH2  0   0.209  -0.6157   8.1229  14.8951
 L4Q  H18  H  HCH2  0   0.212  -1.7259   7.3500  12.8072
 L4Q  H19  H  HCH2  0   0.212  -3.1825   8.2178  13.2399

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
 L4Q  C5   C4   single    1.531  0.020  1.531
 L4Q  C5   C6   single    1.500  0.020  1.500
 L4Q  C3   C4   single    1.523  0.020  1.523
 L4Q  C3   C2   single    1.523  0.020  1.523
 L4Q  C1   C2   single    1.524  0.020  1.524
 L4Q  C1   C    single    1.522  0.020  1.522
 L4Q  C6   C7   aromatic  1.396  0.020  1.396
 L4Q  C6   C11  aromatic  1.391  0.020  1.391
 L4Q  C7   C8   aromatic  1.383  0.020  1.383
 L4Q  C11  C10  aromatic  1.387  0.020  1.387
 L4Q  C10  C9   aromatic  1.386  0.020  1.386
 L4Q  C8   C9   aromatic  1.391  0.020  1.391
 L4Q  C9   S    single    1.766  0.020  1.766
 L4Q  N    S    single    1.654  0.020  1.654
 L4Q  O    S    double    1.457  0.020  1.457
 L4Q  S    O1   double    1.456  0.020  1.456
 L4Q  C4   H1   single    0.970  0.020  1.090
 L4Q  C4   H2   single    0.970  0.020  1.090
 L4Q  C5   H3   single    0.970  0.020  1.090
 L4Q  C5   H4   single    0.970  0.020  1.090
 L4Q  C7   H5   single    0.930  0.020  1.080
 L4Q  C8   H6   single    0.930  0.020  1.080
 L4Q  C10  H7   single    0.930  0.020  1.080
 L4Q  C11  H8   single    0.930  0.020  1.080
 L4Q  N    H9   single    0.890  0.020  1.040
 L4Q  N    H10  single    0.890  0.020  1.040
 L4Q  C    H11  single    0.970  0.020  1.090
 L4Q  C    H12  single    0.970  0.020  1.090
 L4Q  C    H13  single    0.970  0.020  1.090
 L4Q  C1   H14  single    0.970  0.020  1.090
 L4Q  C1   H15  single    0.970  0.020  1.090
 L4Q  C2   H16  single    0.970  0.020  1.090
 L4Q  C2   H17  single    0.970  0.020  1.090
 L4Q  C3   H18  single    0.970  0.020  1.090
 L4Q  C3   H19  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
 L4Q  H2   C4   H1   106.22  3.000
 L4Q  H2   C4   C3   109.81  3.000
 L4Q  H1   C4   C3   109.42  3.000
 L4Q  H2   C4   C5   109.39  3.000
 L4Q  H1   C4   C5   109.36  3.000
 L4Q  C3   C4   C5   112.44  3.000
 L4Q  H4   C5   H3   106.68  3.000
 L4Q  H4   C5   C6   109.77  3.000
 L4Q  H3   C5   C6   109.46  3.000
 L4Q  H4   C5   C4   109.24  3.000
 L4Q  H3   C5   C4   109.35  3.000
 L4Q  C6   C5   C4   112.18  3.000
 L4Q  C11  C6   C7   118.56  3.000
 L4Q  C11  C6   C5   120.80  3.000
 L4Q  C7   C6   C5   120.61  3.000
 L4Q  H5   C7   C8   119.22  3.000
 L4Q  H5   C7   C6   119.69  3.000
 L4Q  C8   C7   C6   121.09  3.000
 L4Q  H6   C8   C9   120.98  3.000
 L4Q  H6   C8   C7   119.93  3.000
 L4Q  C9   C8   C7   119.09  3.000
 L4Q  S    C9   C10  119.91  3.000
 L4Q  S    C9   C8   119.03  3.000
 L4Q  C10  C9   C8   121.06  3.000
 L4Q  H7   C10  C11  119.93  3.000
 L4Q  H7   C10  C9   121.08  3.000
 L4Q  C11  C10  C9   118.99  3.000
 L4Q  H8   C11  C10  119.20  3.000
 L4Q  H8   C11  C6   119.60  3.000
 L4Q  C10  C11  C6   121.20  3.000
 L4Q  H10  N    H9   110.07  3.000
 L4Q  H10  N    S    112.53  3.000
 L4Q  H9   N    S    111.27  3.000
 L4Q  H13  C    H12  107.46  3.000
 L4Q  H13  C    H11  107.65  3.000
 L4Q  H12  C    H11  107.61  3.000
 L4Q  H13  C    C1   111.14  3.000
 L4Q  H12  C    C1   111.12  3.000
 L4Q  H11  C    C1   111.67  3.000
 L4Q  H15  C1   H14  105.96  3.000
 L4Q  H15  C1   C2   109.16  3.000
 L4Q  H14  C1   C2   109.39  3.000
 L4Q  H15  C1   C    109.64  3.000
 L4Q  H14  C1   C    109.62  3.000
 L4Q  C2   C1   C    112.84  3.000
 L4Q  H17  C2   H16  105.92  3.000
 L4Q  H17  C2   C3   109.48  3.000
 L4Q  H16  C2   C3   109.42  3.000
 L4Q  H17  C2   C1   109.40  3.000
 L4Q  H16  C2   C1   109.15  3.000
 L4Q  C3   C2   C1   113.22  3.000
 L4Q  H19  C3   H18  106.02  3.000
 L4Q  H19  C3   C2   109.37  3.000
 L4Q  H18  C3   C2   109.46  3.000
 L4Q  H19  C3   C4   109.02  3.000
 L4Q  H18  C3   C4   109.59  3.000
 L4Q  C2   C3   C4   113.13  3.000
 L4Q  O1   S    O    118.32  3.000
 L4Q  O1   S    N    105.64  3.000
 L4Q  O    S    N    112.76  3.000
 L4Q  O1   S    C9   109.67  3.000
 L4Q  O    S    C9   107.94  3.000
 L4Q  N    S    C9   101.14  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
 L4Q  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 L4Q  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 L4Q  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 L4Q  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 L4Q  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 L4Q  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 L4Q  CONST_07  C8   C7   C6   C5    180.00   0.0  0
 L4Q  CONST_08  C10  C11  C6   C5    180.00   0.0  0
 L4Q  CONST_09  S    C9   C8   C7    180.00   0.0  0
 L4Q  CONST_10  S    C9   C10  C11   180.00   0.0  0
 L4Q  CONST_11  H6   C8   C7   C6    180.00   0.0  0
 L4Q  CONST_12  H7   C10  C11  C6    180.00   0.0  0
 L4Q  CONST_13  H8   C11  C6   C7    180.00   0.0  0
 L4Q  CONST_14  H5   C7   C8   C9    180.00   0.0  0
 L4Q  Var_01    C7   C6   C5   C4    -75.66  30.0  2
 L4Q  Var_02    N    S    C9   C8    -74.59  30.0  2
 L4Q  Var_03    C3   C4   C5   C6   -175.23  30.0  3
 L4Q  Var_04    H9   N    S    C9    161.43  30.0  3
 L4Q  Var_05    C1   C2   C3   C4   -176.50  30.0  3
 L4Q  Var_06    C2   C3   C4   C5   -178.20  30.0  1
 L4Q  Var_07    C3   C2   C1   C    -179.43  30.0  3
 L4Q  Var_08    H11  C    C1   C2   -178.53  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
 L4Q  plan-1  C5   0.020
 L4Q  plan-1  C6   0.020
 L4Q  plan-1  C7   0.020
 L4Q  plan-1  C8   0.020
 L4Q  plan-1  C9   0.020
 L4Q  plan-1  C10  0.020
 L4Q  plan-1  C11  0.020
 L4Q  plan-1  S    0.020
 L4Q  plan-1  H5   0.020
 L4Q  plan-1  H6   0.020
 L4Q  plan-1  H7   0.020
 L4Q  plan-1  H8   0.020

