# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:43:11 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-butylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCc1ccc(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
 6YP  6YP  4-butylbenzenesulfonamide  ligand  29  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6YP
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
 6YP  C4   C  CR6   0   0.152  -1.4056   0.1565  -0.7431
 6YP  C2   C  CH2   0  -0.408  -3.7059  -0.0369   0.2418
 6YP  C6   C  CR16  0  -0.202   0.6049  -1.0898  -0.2323
 6YP  C5   C  CR16  0  -0.296  -0.7406  -1.0558  -0.5469
 6YP  C8   C  CR16  0  -0.217   0.6679   1.3257  -0.3036
 6YP  O1   O  OS    0  -0.670   3.2486  -1.0019   1.2805
 6YP  O    O  OS    0  -0.654   3.4308   1.4117   0.6614
 6YP  N    N  NC2   0  -0.887   3.6810  -0.4755  -1.1034
 6YP  C7   C  CR6   0  -0.227   1.3013   0.1080  -0.1128
 6YP  C9   C  CR16  0  -0.306  -0.6834   1.3392  -0.6195
 6YP  C3   C  CH2   0  -0.507  -2.8786   0.1744  -1.0286
 6YP  C1   C  CH2   0  -0.422  -5.2054  -0.0279  -0.0246
 6YP  C    C  CH3   0  -0.662  -6.0254  -0.2507   1.2384
 6YP  H1   H  HCH2  0   0.222  -3.4230  -0.9888   0.7022
 6YP  H2   H  HCH2  0   0.223  -3.4584   0.7426   0.9694
 6YP  H3   H  HCR6  0   0.281   1.1004  -2.0400  -0.0829
 6YP  H4   H  HCR6  0   0.263  -1.2856  -1.9871  -0.6428
 6YP  H5   H  HCR6  0   0.281   1.2091   2.2570  -0.2085
 6YP  H6   H  HNC2  0   0.419   4.6194  -0.8374  -0.9595
 6YP  H7   H  HNC2  0   0.414   3.6851   0.2324  -1.8304
 6YP  H8   H  HCR6  0   0.262  -1.1799   2.2893  -0.7728
 6YP  H9   H  HCH2  0   0.244  -3.1547   1.1268  -1.4875
 6YP  H10  H  HCH2  0   0.245  -3.1223  -0.6085  -1.7521
 6YP  H11  H  HCH2  0   0.216  -5.4863   0.9268  -0.4792
 6YP  H12  H  HCH2  0   0.215  -5.4462  -0.7992  -0.7624
 6YP  H13  H  HCH3  0   0.217  -5.7881  -1.2106   1.7007
 6YP  H14  H  HCH3  0   0.218  -5.8301   0.5282   1.9775
 6YP  H15  H  HCH3  0   0.228  -7.0950  -0.2422   1.0255
 6YP  S    S  S     0   1.359   3.0151   0.0596   0.3108

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
 6YP  C3  C4   single    1.500  0.020  1.500
 6YP  C3  C2   single    1.531  0.020  1.531
 6YP  C1  C2   single    1.523  0.020  1.523
 6YP  C1  C    single    1.522  0.020  1.522
 6YP  C4  C5   aromatic  1.397  0.020  1.397
 6YP  C4  C9   aromatic  1.391  0.020  1.391
 6YP  C5  C6   aromatic  1.382  0.020  1.382
 6YP  C9  C8   aromatic  1.388  0.020  1.388
 6YP  C6  C7   aromatic  1.391  0.020  1.391
 6YP  C8  C7   aromatic  1.386  0.020  1.386
 6YP  C7  S    single    1.766  0.020  1.766
 6YP  N   S    single    1.652  0.020  1.652
 6YP  O   S    double    1.457  0.020  1.457
 6YP  S   O1   double    1.457  0.020  1.457
 6YP  C2  H1   single    0.970  0.020  1.090
 6YP  C2  H2   single    0.970  0.020  1.090
 6YP  C6  H3   single    0.930  0.020  1.080
 6YP  C5  H4   single    0.930  0.020  1.080
 6YP  C8  H5   single    0.930  0.020  1.080
 6YP  N   H6   single    0.890  0.020  1.040
 6YP  N   H7   single    0.890  0.020  1.040
 6YP  C9  H8   single    0.930  0.020  1.080
 6YP  C3  H9   single    0.970  0.020  1.090
 6YP  C3  H10  single    0.970  0.020  1.090
 6YP  C1  H11  single    0.970  0.020  1.090
 6YP  C1  H12  single    0.970  0.020  1.090
 6YP  C   H13  single    0.970  0.020  1.090
 6YP  C   H14  single    0.970  0.020  1.090
 6YP  C   H15  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
 6YP  C3   C4  C9   121.09  3.000
 6YP  C9   C4  C5   118.57  3.000
 6YP  C3   C4  C5   120.30  3.000
 6YP  H2   C2  H1   106.33  3.000
 6YP  H2   C2  C1   109.55  3.000
 6YP  H1   C2  C1   109.47  3.000
 6YP  H2   C2  C3   109.33  3.000
 6YP  H1   C2  C3   109.24  3.000
 6YP  C1   C2  C3   112.72  3.000
 6YP  H3   C6  C7   121.01  3.000
 6YP  H3   C6  C5   119.92  3.000
 6YP  C7   C6  C5   119.06  3.000
 6YP  H4   C5  C6   119.25  3.000
 6YP  H4   C5  C4   119.62  3.000
 6YP  C6   C5  C4   121.12  3.000
 6YP  H5   C8  C9   119.93  3.000
 6YP  H5   C8  C7   121.06  3.000
 6YP  C9   C8  C7   119.01  3.000
 6YP  H7   N   H6   110.26  3.000
 6YP  H7   N   S    112.88  3.000
 6YP  H6   N   S    111.50  3.000
 6YP  S    C7  C8   120.04  3.000
 6YP  S    C7  C6   118.88  3.000
 6YP  C8   C7  C6   121.08  3.000
 6YP  H8   C9  C8   119.15  3.000
 6YP  H8   C9  C4   119.68  3.000
 6YP  C8   C9  C4   121.16  3.000
 6YP  H10  C3  H9   106.85  3.000
 6YP  H10  C3  C2   109.26  3.000
 6YP  H9   C3  C2   109.41  3.000
 6YP  H10  C3  C4   109.64  3.000
 6YP  H9   C3  C4   109.77  3.000
 6YP  C2   C3  C4   111.78  3.000
 6YP  H12  C1  H11  106.17  3.000
 6YP  H12  C1  C    109.74  3.000
 6YP  H11  C1  C    109.52  3.000
 6YP  H12  C1  C2   109.30  3.000
 6YP  H11  C1  C2   109.31  3.000
 6YP  C    C1  C2   112.60  3.000
 6YP  H15  C   H14  107.58  3.000
 6YP  H15  C   H13  107.62  3.000
 6YP  H14  C   H13  107.57  3.000
 6YP  H15  C   C1   111.42  3.000
 6YP  H14  C   C1   111.16  3.000
 6YP  H13  C   C1   111.29  3.000
 6YP  C7   S   N    101.23  3.000
 6YP  N    S   O    113.04  3.000
 6YP  C7   S   O    108.00  3.000
 6YP  O    S   O1   118.05  3.000
 6YP  N    S   O1   105.62  3.000
 6YP  C7   S   O1   109.59  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
 6YP  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 6YP  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 6YP  CONST_03  C9   C4  C5  C6     0.00   0.0  0
 6YP  CONST_04  C9   C8  C7  C6     0.00   0.0  0
 6YP  CONST_05  C8   C9  C4  C5     0.00   0.0  0
 6YP  CONST_06  C8   C7  C6  C5     0.00   0.0  0
 6YP  CONST_07  C3   C4  C5  C6   180.00   0.0  0
 6YP  CONST_08  S    C7  C6  C5   180.00   0.0  0
 6YP  CONST_09  C3   C4  C9  C8   180.00   0.0  0
 6YP  CONST_10  C9   C8  C7  S    180.00   0.0  0
 6YP  CONST_11  H3   C6  C5  C4   180.00   0.0  0
 6YP  CONST_12  H5   C8  C9  C4   180.00   0.0  0
 6YP  CONST_13  H8   C9  C4  C5   180.00   0.0  0
 6YP  CONST_14  H4   C5  C6  C7   180.00   0.0  0
 6YP  Var_01    C5   C4  C3  C2    78.03  30.0  2
 6YP  Var_02    N    S   C7  C6    73.45  30.0  2
 6YP  Var_03    C1   C2  C3  C4  -179.78  30.0  3
 6YP  Var_04    H6   N   S   C7  -162.15  30.0  3
 6YP  Var_05    C    C1  C2  C3   179.49  30.0  1
 6YP  Var_06    H13  C   C1  C2   -59.78  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
 6YP  plan-1  C4  0.020
 6YP  plan-1  C6  0.020
 6YP  plan-1  C5  0.020
 6YP  plan-1  C8  0.020
 6YP  plan-1  C7  0.020
 6YP  plan-1  C9  0.020
 6YP  plan-1  C3  0.020
 6YP  plan-1  H3  0.020
 6YP  plan-1  H4  0.020
 6YP  plan-1  H5  0.020
 6YP  plan-1  H8  0.020
 6YP  plan-1  S   0.020

