# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:43:53 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-(4-oxidanylbutyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCCCO)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
 L9B  L9B  4-(4-oxidanylbutyl)benzenesulfonamide  ligand  30  15  .  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_L9B
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
 L9B  C4   C  CH2   0  -0.505  17.5623   5.5077  13.7076
 L9B  C5   C  CH2   0  -0.425  18.3262   6.5258  14.5573
 L9B  C6   C  CH2   0  -0.457  18.8450   7.6902  13.7241
 L9B  C7   C  CH2   0  -0.138  19.6267   8.6857  14.5586
 L9B  C8   C  CR16  0  -0.296  17.8554   3.3605  14.9847
 L9B  C9   C  CR16  0  -0.203  17.3690   2.3281  15.7652
 L9B  N    N  NC2   0  -0.887  15.3584  -0.2432  15.9868
 L9B  C    C  CR6   0  -0.226  16.0192   2.3117  16.0989
 L9B  O    O  OS    0  -0.669  16.3931   0.6003  18.0774
 L9B  C1   C  CR16  0  -0.216  15.1630   3.3117  15.6663
 L9B  C2   C  CR16  0  -0.307  15.6697   4.3387  14.8830
 L9B  C3   C  CR6   0   0.153  17.0147   4.3784  14.5299
 L9B  O1   O  OS    0  -0.654  14.0702   1.3676  17.5600
 L9B  O2   O  OH1   0  -0.676  20.0685   9.7357  13.7241
 L9B  H1   H  HCH2  0   0.246  16.7442   6.0113  13.1871
 L9B  H2   H  HCH2  0   0.248  18.2284   5.1106  12.9369
 L9B  H3   H  HCH2  0   0.228  19.1617   6.0263  15.0576
 L9B  H4   H  HCH2  0   0.229  17.6714   6.9002  15.3501
 L9B  H5   H  HCH2  0   0.223  19.4822   7.3102  12.9193
 L9B  H6   H  HCH2  0   0.224  18.0020   8.1993  13.2466
 L9B  H7   H  HCH2  0   0.188  18.9865   9.0609  15.3686
 L9B  H8   H  HCH2  0   0.189  20.4720   8.1728  15.0369
 L9B  H9   H  HCR6  0   0.263  18.9059   3.3747  14.7209
 L9B  H10  H  HCR6  0   0.282  18.0367   1.5470  16.1044
 L9B  H11  H  HNC2  0   0.418  15.3061  -1.1487  16.4447
 L9B  H12  H  HNC2  0   0.415  14.6005  -0.1458  15.3190
 L9B  H13  H  HCR6  0   0.281  14.1139   3.2997  15.9276
 L9B  H14  H  HCR6  0   0.262  15.0023   5.1192  14.5388
 L9B  H15  H  HOH1  0   0.452  20.5807  10.3490  14.2583
 L9B  S    S  S     0   1.360  15.3962   0.9883  17.0894

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
 L9B  C6  C5   single    1.523  0.020  1.523
 L9B  C6  C7   single    1.516  0.020  1.516
 L9B  C4  C5   single    1.530  0.020  1.530
 L9B  C4  C3   single    1.500  0.020  1.500
 L9B  O2  C7   single    1.412  0.020  1.412
 L9B  C3  C8   aromatic  1.396  0.020  1.396
 L9B  C3  C2   aromatic  1.391  0.020  1.391
 L9B  C8  C9   aromatic  1.383  0.020  1.383
 L9B  C2  C1   aromatic  1.387  0.020  1.387
 L9B  C9  C    aromatic  1.391  0.020  1.391
 L9B  C1  C    aromatic  1.386  0.020  1.386
 L9B  C   S    single    1.767  0.020  1.767
 L9B  N   S    single    1.653  0.020  1.653
 L9B  O1  S    double    1.457  0.020  1.457
 L9B  S   O    double    1.456  0.020  1.456
 L9B  C4  H1   single    0.970  0.020  1.090
 L9B  C4  H2   single    0.970  0.020  1.090
 L9B  C5  H3   single    0.970  0.020  1.090
 L9B  C5  H4   single    0.970  0.020  1.090
 L9B  C6  H5   single    0.970  0.020  1.090
 L9B  C6  H6   single    0.970  0.020  1.090
 L9B  C7  H7   single    0.970  0.020  1.090
 L9B  C7  H8   single    0.970  0.020  1.090
 L9B  C8  H9   single    0.930  0.020  1.080
 L9B  C9  H10  single    0.930  0.020  1.080
 L9B  N   H11  single    0.890  0.020  1.040
 L9B  N   H12  single    0.890  0.020  1.040
 L9B  C1  H13  single    0.930  0.020  1.080
 L9B  C2  H14  single    0.930  0.020  1.080
 L9B  O2  H15  single    0.850  0.020  0.980

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
 L9B  H2   C4  H1   106.72  3.000
 L9B  H2   C4  C3   109.59  3.000
 L9B  H1   C4  C3   109.56  3.000
 L9B  H2   C4  C5   109.20  3.000
 L9B  H1   C4  C5   109.37  3.000
 L9B  C3   C4  C5   112.25  3.000
 L9B  H4   C5  H3   106.36  3.000
 L9B  H4   C5  C6   109.79  3.000
 L9B  H3   C5  C6   109.82  3.000
 L9B  H4   C5  C4   109.34  3.000
 L9B  H3   C5  C4   109.34  3.000
 L9B  C6   C5  C4   112.02  3.000
 L9B  H6   C6  H5   106.81  3.000
 L9B  H6   C6  C7   109.38  3.000
 L9B  H5   C6  C7   109.42  3.000
 L9B  H6   C6  C5   109.39  3.000
 L9B  H5   C6  C5   109.57  3.000
 L9B  C7   C6  C5   112.12  3.000
 L9B  H8   C7  H7   106.67  3.000
 L9B  H8   C7  O2   111.34  3.000
 L9B  H7   C7  O2   111.35  3.000
 L9B  H8   C7  C6   109.27  3.000
 L9B  H7   C7  C6   109.25  3.000
 L9B  O2   C7  C6   108.92  3.000
 L9B  H9   C8  C3   119.67  3.000
 L9B  H9   C8  C9   119.24  3.000
 L9B  C3   C8  C9   121.09  3.000
 L9B  H10  C9  C    121.01  3.000
 L9B  H10  C9  C8   119.93  3.000
 L9B  C    C9  C8   119.06  3.000
 L9B  H12  N   H11  110.10  3.000
 L9B  H12  N   S    112.60  3.000
 L9B  H11  N   S    111.37  3.000
 L9B  S    C   C1   119.85  3.000
 L9B  S    C   C9   119.06  3.000
 L9B  C1   C   C9   121.09  3.000
 L9B  H13  C1  C2   119.93  3.000
 L9B  H13  C1  C    121.07  3.000
 L9B  C2   C1  C    119.00  3.000
 L9B  H14  C2  C3   119.64  3.000
 L9B  H14  C2  C1   119.20  3.000
 L9B  C3   C2  C1   121.16  3.000
 L9B  C2   C3  C8   118.59  3.000
 L9B  C2   C3  C4   120.89  3.000
 L9B  C8   C3  C4   120.49  3.000
 L9B  H15  O2  C7   108.22  3.000
 L9B  O1   S   O    118.24  3.000
 L9B  O    S   C    109.79  3.000
 L9B  O1   S   C    107.88  3.000
 L9B  O    S   N    105.64  3.000
 L9B  O1   S   N    112.86  3.000
 L9B  C    S   N    101.08  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
 L9B  CONST_01  C1   C2  C3  C8     0.00   0.0  0
 L9B  CONST_02  C1   C   C9  C8     0.00   0.0  0
 L9B  CONST_03  C2   C3  C8  C9     0.00   0.0  0
 L9B  CONST_04  C2   C1  C   C9     0.00   0.0  0
 L9B  CONST_05  C3   C8  C9  C      0.00   0.0  0
 L9B  CONST_06  C3   C2  C1  C      0.00   0.0  0
 L9B  CONST_07  C9   C8  C3  C4   180.00   0.0  0
 L9B  CONST_08  C1   C2  C3  C4   180.00   0.0  0
 L9B  CONST_09  S    C   C9  C8   180.00   0.0  0
 L9B  CONST_10  S    C   C1  C2   180.00   0.0  0
 L9B  CONST_11  H14  C2  C3  C8   180.00   0.0  0
 L9B  CONST_12  H13  C1  C   C9   180.00   0.0  0
 L9B  CONST_13  H9   C8  C9  C    180.00   0.0  0
 L9B  CONST_14  H10  C9  C   C1   180.00   0.0  0
 L9B  Var_01    C8   C3  C4  C5   -76.32  30.0  2
 L9B  Var_02    N    S   C   C9   -74.97  30.0  2
 L9B  Var_03    C3   C4  C5  C6  -178.34  30.0  1
 L9B  Var_04    H11  N   S   C    161.87  30.0  3
 L9B  Var_05    C7   C6  C5  C4  -178.82  30.0  1
 L9B  Var_06    O2   C7  C6  C5  -179.72  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
 L9B  plan-1  C4   0.020
 L9B  plan-1  C8   0.020
 L9B  plan-1  C9   0.020
 L9B  plan-1  C    0.020
 L9B  plan-1  C1   0.020
 L9B  plan-1  C2   0.020
 L9B  plan-1  C3   0.020
 L9B  plan-1  H9   0.020
 L9B  plan-1  H10  0.020
 L9B  plan-1  H13  0.020
 L9B  plan-1  H14  0.020
 L9B  plan-1  S    0.020

