# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:27:15 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: ~{N}-[3,4-bis(fluoranyl)phenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc(F)c(F)c1
#
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
 8U3  8U3  ~{N}-[3,4-bis(fluoranyl)phenyl]methanesulfonamide  ligand  20  13  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8U3
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
 8U3  C1   C  CH3   0  -0.796  -2.4497  -1.0832   1.3304
 8U3  S2   S  S     0   1.301  -2.4748   0.1896   0.0913
 8U3  N3   N  NC1   0  -0.834  -1.3298  -0.2387  -1.0417
 8U3  C4   C  CR6   0   0.285   0.0302  -0.3248  -0.6575
 8U3  C5   C  CR16  0  -0.382   0.7531   0.8439  -0.4324
 8U3  C6   C  CR6   0   0.331   2.0788   0.7475  -0.0716
 8U3  F7   F  F     0  -0.318   2.7937   1.8541   0.1495
 8U3  C8   C  CR6   0   0.366   2.6987  -0.4854   0.0466
 8U3  F9   F  F     0  -0.253   3.9880  -0.5339   0.3930
 8U3  C10  C  CR16  0  -0.376   1.9920  -1.6433  -0.1951
 8U3  C11  C  CR16  0  -0.246   0.6500  -1.5631  -0.5375
 8U3  O12  O  OS    0  -0.745  -3.7483   0.1459  -0.6064
 8U3  O13  O  OS    0  -0.498  -2.0319   1.4298   0.7046
 8U3  H1   H  HCH3  0   0.242  -1.4549  -1.1468   1.7664
 8U3  H2   H  HCH3  0   0.330  -3.1699  -0.8098   2.1001
 8U3  H3   H  HCH3  0   0.345  -2.7289  -2.0332   0.8788
 8U3  H4   H  HNC1  0   0.395  -1.6509  -1.0094  -1.6193
 8U3  H5   H  HCR6  0   0.294   0.3004   1.8176  -0.5565
 8U3  H6   H  HCR6  0   0.287   2.4816  -2.6037  -0.1034
 8U3  H7   H  HCR6  0   0.273   0.0902  -2.4718  -0.7160

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
 8U3  O12  S2   double    1.453  0.020  1.453
 8U3  O13  S2   double    1.453  0.020  1.453
 8U3  S2   C1   single    1.777  0.020  1.777
 8U3  S2   N3   single    1.667  0.020  1.667
 8U3  N3   C4   single    1.416  0.020  1.416
 8U3  C5   C4   aromatic  1.393  0.020  1.393
 8U3  C5   C6   aromatic  1.377  0.020  1.377
 8U3  C4   C11  aromatic  1.390  0.020  1.390
 8U3  F7   C6   single    1.336  0.020  1.336
 8U3  C6   C8   aromatic  1.385  0.020  1.385
 8U3  C11  C10  aromatic  1.387  0.020  1.387
 8U3  C8   C10  aromatic  1.378  0.020  1.378
 8U3  C8   F9   single    1.336  0.020  1.336
 8U3  C1   H1   single    0.970  0.020  1.090
 8U3  C1   H2   single    0.970  0.020  1.090
 8U3  C1   H3   single    0.970  0.020  1.090
 8U3  N3   H4   single    0.890  0.020  1.040
 8U3  C5   H5   single    0.930  0.020  1.080
 8U3  C10  H6   single    0.930  0.020  1.080
 8U3  C11  H7   single    0.930  0.020  1.080

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
 8U3  H3   C1   H2   110.05  3.000
 8U3  H3   C1   H1   110.48  3.000
 8U3  H2   C1   H1   109.64  3.000
 8U3  H3   C1   S2   109.42  3.000
 8U3  H2   C1   S2   107.69  3.000
 8U3  H1   C1   S2   109.53  3.000
 8U3  O13  S2   O12  119.72  3.000
 8U3  O13  S2   N3   107.27  3.000
 8U3  O12  S2   N3   105.54  3.000
 8U3  N3   S2   C1   106.28  3.000
 8U3  O13  S2   C1   108.23  3.000
 8U3  O12  S2   C1   109.01  3.000
 8U3  H4   N3   C4   114.33  3.000
 8U3  H4   N3   S2   111.38  3.000
 8U3  C4   N3   S2   119.41  3.000
 8U3  C11  C4   C5   120.15  3.000
 8U3  C11  C4   N3   120.40  3.000
 8U3  C5   C4   N3   119.43  3.000
 8U3  H5   C5   C6   119.75  3.000
 8U3  H5   C5   C4   121.34  3.000
 8U3  C6   C5   C4   118.90  3.000
 8U3  C8   C6   F7   118.93  3.000
 8U3  C8   C6   C5   121.03  3.000
 8U3  F7   C6   C5   120.04  3.000
 8U3  C10  C8   F9   120.66  3.000
 8U3  F9   C8   C6   119.10  3.000
 8U3  C10  C8   C6   120.23  3.000
 8U3  H6   C10  C11  120.66  3.000
 8U3  H6   C10  C8   119.94  3.000
 8U3  C11  C10  C8   119.39  3.000
 8U3  H7   C11  C10  119.51  3.000
 8U3  H7   C11  C4   120.21  3.000
 8U3  C10  C11  C4   120.28  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
 8U3  CONST_01  C8   C6   C5   C4    0.00   0.0  0
 8U3  CONST_02  C8   C10  C11  C4    0.00   0.0  0
 8U3  CONST_03  C10  C11  C4   C5    0.00   0.0  0
 8U3  CONST_04  C10  C8   C6   C5    0.00   0.0  0
 8U3  CONST_05  C11  C4   C5   C6    0.00   0.0  0
 8U3  CONST_06  C11  C10  C8   C6    0.00   0.0  0
 8U3  CONST_07  C6   C5   C4   N3  180.00   0.0  0
 8U3  CONST_08  C10  C11  C4   N3  180.00   0.0  0
 8U3  CONST_09  F7   C6   C5   C4  180.00   0.0  0
 8U3  CONST_10  F9   C8   C6   C5  180.00   0.0  0
 8U3  CONST_11  C10  C8   C6   F7  180.00   0.0  0
 8U3  CONST_12  C11  C10  C8   F9  180.00   0.0  0
 8U3  CONST_13  H6   C10  C11  C4  180.00   0.0  0
 8U3  CONST_14  H7   C11  C4   C5  180.00   0.0  0
 8U3  CONST_15  H5   C5   C6   C8  180.00   0.0  0
 8U3  Var_01    C4   N3   S2   C1  -62.66  30.0  3
 8U3  Var_02    H1   C1   S2   N3   59.11  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
 8U3  plan-1  N3   0.020
 8U3  plan-1  C4   0.020
 8U3  plan-1  C5   0.020
 8U3  plan-1  C6   0.020
 8U3  plan-1  F7   0.020
 8U3  plan-1  C8   0.020
 8U3  plan-1  F9   0.020
 8U3  plan-1  C10  0.020
 8U3  plan-1  C11  0.020
 8U3  plan-1  H5   0.020
 8U3  plan-1  H6   0.020
 8U3  plan-1  H7   0.020
 8U3  plan-2  S2   0.020
 8U3  plan-2  N3   0.020
 8U3  plan-2  C4   0.020
 8U3  plan-2  H4   0.020

