# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:51:29 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCCc1ccc(F)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
 S9S  S9S  ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide  ligand  26  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S9S
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
 S9S  C4   C  CR16  0  -0.286  -3.1029  98.1156  124.5482
 S9S  C5   C  CR16  0  -0.395  -2.9020  98.2075  123.1781
 S9S  C6   C  CR6   0   0.512  -3.7765  97.5455  122.3386
 S9S  C7   C  CR16  0  -0.395  -4.8349  96.8017  122.8224
 S9S  C8   C  CR16  0  -0.286  -5.0158  96.7231  124.1963
 S9S  N    N  NC1   0  -0.740  -3.7311  96.0080  128.5657
 S9S  C    C  CH3   0  -0.775  -1.5554  94.4549  129.2437
 S9S  O    O  OS    0  -0.670  -3.9430  93.5213  128.6892
 S9S  C1   C  CH2   0  -0.253  -3.5443  96.0783  127.1195
 S9S  C3   C  CR6   0   0.110  -4.1586  97.3771  125.0775
 S9S  F    F  F     0  -0.317  -3.5954  97.6328  121.0096
 S9S  O1   O  OS    0  -0.668  -3.6427  94.8826  130.7793
 S9S  S    S  S     0   1.342  -3.3199  94.6400  129.3816
 S9S  H1   H  HCR6  0   0.262  -2.4254  98.6363  125.2142
 S9S  H2   H  HCR6  0   0.280  -2.0823  98.7863  122.7728
 S9S  H3   H  HCR6  0   0.280  -5.5090  96.2967  122.1430
 S9S  H4   H  HCR6  0   0.263  -5.8473  96.1464  124.5833
 S9S  H5   H  HNC1  0   0.416  -3.4332  96.8432  129.0598
 S9S  H6   H  HCH3  0   0.314  -1.2704  93.5432  129.7643
 S9S  H7   H  HCH3  0   0.272  -1.2748  94.3790  128.1952
 S9S  H8   H  HCH3  0   0.269  -1.0686  95.3131  129.7010
 S9S  H9   H  HCH2  0   0.258  -3.9061  95.1511  126.6761
 S9S  H10  H  HCH2  0   0.231  -2.4886  96.1856  126.8477
 S9S  H11  H  HCH2  0   0.242  -4.0156  98.1763  127.0543
 S9S  H12  H  HCH2  0   0.251  -5.3962  97.1168  126.8098
 S9S  C2   C  CH2   0  -0.516  -4.3416  97.2551  126.5641

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
 S9S  F   C6   single    1.344  0.020  1.344
 S9S  C6  C7   aromatic  1.381  0.020  1.381
 S9S  C6  C5   aromatic  1.381  0.020  1.381
 S9S  C7  C8   aromatic  1.388  0.020  1.388
 S9S  C5  C4   aromatic  1.388  0.020  1.388
 S9S  C8  C3   aromatic  1.392  0.020  1.392
 S9S  C4  C3   aromatic  1.393  0.020  1.393
 S9S  C3  C2   single    1.503  0.020  1.503
 S9S  C2  C1   single    1.526  0.020  1.526
 S9S  C1  N    single    1.460  0.020  1.460
 S9S  N   S    single    1.645  0.020  1.645
 S9S  O   S    double    1.456  0.020  1.456
 S9S  C   S    single    1.779  0.020  1.779
 S9S  S   O1   double    1.455  0.020  1.455
 S9S  C4  H1   single    0.930  0.020  1.080
 S9S  C5  H2   single    0.930  0.020  1.080
 S9S  C7  H3   single    0.930  0.020  1.080
 S9S  C8  H4   single    0.930  0.020  1.080
 S9S  N   H5   single    0.890  0.020  1.040
 S9S  C   H6   single    0.970  0.020  1.090
 S9S  C   H7   single    0.970  0.020  1.090
 S9S  C   H8   single    0.970  0.020  1.090
 S9S  C1  H9   single    0.970  0.020  1.090
 S9S  C1  H10  single    0.970  0.020  1.090
 S9S  C2  H11  single    0.970  0.020  1.090
 S9S  C2  H12  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
 S9S  H1   C4  C3   119.68  3.000
 S9S  H1   C4  C5   118.98  3.000
 S9S  C3   C4  C5   121.33  3.000
 S9S  H2   C5  C6   120.55  3.000
 S9S  H2   C5  C4   120.99  3.000
 S9S  C6   C5  C4   118.47  3.000
 S9S  F    C6  C7   118.99  3.000
 S9S  C7   C6  C5   122.03  3.000
 S9S  F    C6  C5   118.98  3.000
 S9S  H3   C7  C8   120.92  3.000
 S9S  H3   C7  C6   120.58  3.000
 S9S  C8   C7  C6   118.50  3.000
 S9S  H4   C8  C3   119.76  3.000
 S9S  H4   C8  C7   118.93  3.000
 S9S  C3   C8  C7   121.30  3.000
 S9S  H5   N   S    111.69  3.000
 S9S  H5   N   C1   113.89  3.000
 S9S  S    N   C1   119.96  3.000
 S9S  H8   C   H7   110.17  3.000
 S9S  H8   C   H6   110.05  3.000
 S9S  H7   C   H6   109.57  3.000
 S9S  H8   C   S    109.23  3.000
 S9S  H7   C   S    109.73  3.000
 S9S  H6   C   S    108.05  3.000
 S9S  H10  C1  H9   107.61  3.000
 S9S  H10  C1  C2   109.73  3.000
 S9S  H9   C1  C2   109.55  3.000
 S9S  H10  C1  N    111.95  3.000
 S9S  H9   C1  N    108.64  3.000
 S9S  C2   C1  N    109.32  3.000
 S9S  C2   C3  C8   120.86  3.000
 S9S  C2   C3  C4   120.75  3.000
 S9S  C8   C3  C4   118.37  3.000
 S9S  O1   S   O    119.35  3.000
 S9S  O1   S   C    108.17  3.000
 S9S  O    S   C    107.92  3.000
 S9S  O1   S   N    106.40  3.000
 S9S  C    S   N    107.21  3.000
 S9S  O    S   N    107.23  3.000
 S9S  H12  C2  H11  107.09  3.000
 S9S  H12  C2  C3   110.52  3.000
 S9S  H11  C2  C3   109.81  3.000
 S9S  H12  C2  C1   108.97  3.000
 S9S  H11  C2  C1   109.31  3.000
 S9S  C3   C2  C1   111.04  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
 S9S  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 S9S  CONST_02  C7  C8  C3  C4     0.00   0.0  0
 S9S  CONST_03  C8  C7  C6  C5     0.00   0.0  0
 S9S  CONST_04  C8  C3  C4  C5     0.00   0.0  0
 S9S  CONST_05  C3  C8  C7  C6     0.00   0.0  0
 S9S  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 S9S  CONST_07  F   C6  C5  C4   180.00   0.0  0
 S9S  CONST_08  C2  C3  C4  C5   180.00   0.0  0
 S9S  CONST_09  C2  C3  C8  C7   180.00   0.0  0
 S9S  CONST_10  F   C6  C7  C8   180.00   0.0  0
 S9S  CONST_11  H4  C8  C3  C4   180.00   0.0  0
 S9S  CONST_12  H3  C7  C6  C5   180.00   0.0  0
 S9S  CONST_13  H1  C4  C5  C6   180.00   0.0  0
 S9S  CONST_14  H2  C5  C6  C7   180.00   0.0  0
 S9S  Var_01    C1  C2  C3  C4   -87.69  30.0  2
 S9S  Var_02    C3  C2  C1  N    179.08  30.0  2
 S9S  Var_03    C1  N   S   C     65.26  30.0  1
 S9S  Var_04    S   N   C1  C2   164.31  30.0  3
 S9S  Var_05    H6  C   S   N   -179.00  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
 S9S  plan-1  C4  0.020
 S9S  plan-1  C5  0.020
 S9S  plan-1  C6  0.020
 S9S  plan-1  C7  0.020
 S9S  plan-1  C8  0.020
 S9S  plan-1  C3  0.020
 S9S  plan-1  F   0.020
 S9S  plan-1  H1  0.020
 S9S  plan-1  H2  0.020
 S9S  plan-1  H3  0.020
 S9S  plan-1  H4  0.020
 S9S  plan-1  C2  0.020

