# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:51:54 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NCc3ccccc3
#
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
 5DT  5DT  2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide  ligand  49  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5DT
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
 5DT  F32  F  F     0  -0.286   0.3318  -1.1426   1.0304
 5DT  C6   C  CR6   0   0.682   0.0609   0.1490   0.8582
 5DT  C1   C  CR6   0  -0.564   1.0043   1.0773   1.2825
 5DT  S11  S  S2    0   0.059   2.4912   0.5963   2.0882
 5DT  C21  C  CH2   0  -0.542   3.4431  -0.0620   0.6720
 5DT  C24  C  CH2   0  -0.516   4.8076  -0.5199   1.1786
 5DT  C29  C  CR6   0   0.125   5.6266  -1.0570   0.0369
 5DT  C28  C  CR16  0  -0.302   5.4766  -2.3772  -0.3827
 5DT  C27  C  CR16  0  -0.239   6.1986  -2.8655  -1.4629
 5DT  C31  C  CR16  0  -0.305   6.5155  -0.2349  -0.6511
 5DT  C30  C  CR16  0  -0.239   7.2407  -0.7198  -1.7317
 5DT  C26  C  CR16  0  -0.270   7.0834  -2.0371  -2.1419
 5DT  C5   C  CR6   0   0.170  -1.1351   0.4978   0.2525
 5DT  C4   C  CR6   0  -0.478  -1.3958   1.8614   0.0664
 5DT  S7   S  S     0   1.389  -2.8319   2.3288  -0.8977
 5DT  O9   O  OS    0  -0.638  -2.5951   1.7915  -2.2244
 5DT  N10  N  NC2   0  -0.882  -4.0787   1.5877  -0.1352
 5DT  O8   O  OS    0  -0.647  -3.0559   3.7541  -0.7412
 5DT  C3   C  CR6   0   0.453  -0.4789   2.8105   0.4849
 5DT  F12  F  F     0  -0.278  -0.6608   4.1130   0.3120
 5DT  C2   C  CR6   0   0.493   0.7029   2.4120   1.0915
 5DT  F13  F  F     0  -0.278   1.5574   3.3494   1.4754
 5DT  N25  N  NH1   0  -0.676  -2.0930  -0.4578  -0.1506
 5DT  C14  C  CH2   0  -0.380  -2.7590  -1.1534   0.9625
 5DT  C15  C  CR6   0   0.110  -3.7902  -2.1038   0.4200
 5DT  C20  C  CR16  0  -0.294  -3.3926  -3.3117  -0.1502
 5DT  C19  C  CR16  0  -0.239  -4.3287  -4.1832  -0.6880
 5DT  C18  C  CR16  0  -0.264  -5.6800  -3.8603  -0.6564
 5DT  C17  C  CR16  0  -0.238  -6.0872  -2.6640  -0.0829
 5DT  C16  C  CR16  0  -0.330  -5.1460  -1.7917   0.4499
 5DT  H1   H  HCH2  0   0.283   2.9017  -0.8975   0.2296
 5DT  H2   H  HCH2  0   0.288   3.5519   0.7231  -0.0761
 5DT  H3   H  HCH2  0   0.264   5.3251   0.3172   1.6522
 5DT  H4   H  HCH2  0   0.265   4.6742  -1.2894   1.9425
 5DT  H5   H  HCR6  0   0.250   4.7900  -3.0314   0.1422
 5DT  H6   H  HCR6  0   0.255   6.0722  -3.8948  -1.7729
 5DT  H7   H  HCR6  0   0.250   6.6469   0.7937  -0.3361
 5DT  H8   H  HCR6  0   0.255   7.9319  -0.0683  -2.2508
 5DT  H9   H  HCR6  0   0.255   7.6482  -2.4172  -2.9833
 5DT  H10  H  HNC2  0   0.428  -4.8965   2.1848  -0.0772
 5DT  H11  H  HNC2  0   0.424  -4.2846   0.6684  -0.5053
 5DT  H12  H  HNH1  0   0.382  -1.6832  -1.1262  -0.7933
 5DT  H13  H  HCH2  0   0.252  -2.0554  -1.7013   1.5973
 5DT  H14  H  HCH2  0   0.267  -3.2376  -0.4002   1.5894
 5DT  H15  H  HCR6  0   0.254  -2.3420  -3.5803  -0.1668
 5DT  H16  H  HCR6  0   0.259  -4.0044  -5.1184  -1.1256
 5DT  H17  H  HCR6  0   0.258  -6.4116  -4.5421  -1.0705
 5DT  H18  H  HCR6  0   0.259  -7.1381  -2.4079  -0.0463
 5DT  H19  H  HCR6  0   0.255  -5.4759  -0.8657   0.9070

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
 5DT  C17  C18  aromatic  1.388  0.020  1.388
 5DT  C17  C16  aromatic  1.389  0.020  1.389
 5DT  C18  C19  aromatic  1.390  0.020  1.390
 5DT  C16  C15  aromatic  1.392  0.020  1.392
 5DT  C19  C20  aromatic  1.387  0.020  1.387
 5DT  C15  C20  aromatic  1.394  0.020  1.394
 5DT  C15  C14  single    1.504  0.020  1.504
 5DT  C14  N25  single    1.472  0.020  1.472
 5DT  F32  C6   single    1.331  0.020  1.331
 5DT  C28  C27  aromatic  1.388  0.020  1.388
 5DT  C28  C29  aromatic  1.393  0.020  1.393
 5DT  C27  C26  aromatic  1.389  0.020  1.389
 5DT  S11  C1   single    1.758  0.020  1.758
 5DT  S11  C21  single    1.829  0.020  1.829
 5DT  C6   C1   aromatic  1.390  0.020  1.390
 5DT  C6   C5   aromatic  1.385  0.020  1.385
 5DT  C24  C29  single    1.504  0.020  1.504
 5DT  C24  C21  single    1.526  0.020  1.526
 5DT  N25  C5   single    1.412  0.020  1.412
 5DT  C29  C31  aromatic  1.393  0.020  1.393
 5DT  C26  C30  aromatic  1.389  0.020  1.389
 5DT  C1   C2   aromatic  1.382  0.020  1.382
 5DT  C5   C4   aromatic  1.401  0.020  1.401
 5DT  C31  C30  aromatic  1.389  0.020  1.389
 5DT  C2   F13  single    1.325  0.020  1.325
 5DT  C2   C3   aromatic  1.387  0.020  1.387
 5DT  C4   C3   aromatic  1.384  0.020  1.384
 5DT  C4   S7   single    1.792  0.020  1.792
 5DT  N10  S7   single    1.639  0.020  1.639
 5DT  C3   F12  single    1.326  0.020  1.326
 5DT  S7   O9   double    1.451  0.020  1.451
 5DT  S7   O8   double    1.451  0.020  1.451
 5DT  C21  H1   single    0.970  0.020  1.090
 5DT  C21  H2   single    0.970  0.020  1.090
 5DT  C24  H3   single    0.970  0.020  1.090
 5DT  C24  H4   single    0.970  0.020  1.090
 5DT  C28  H5   single    0.930  0.020  1.080
 5DT  C27  H6   single    0.930  0.020  1.080
 5DT  C31  H7   single    0.930  0.020  1.080
 5DT  C30  H8   single    0.930  0.020  1.080
 5DT  C26  H9   single    0.930  0.020  1.080
 5DT  N10  H10  single    0.890  0.020  1.040
 5DT  N10  H11  single    0.890  0.020  1.040
 5DT  N25  H12  single    0.890  0.020  1.040
 5DT  C14  H13  single    0.970  0.020  1.090
 5DT  C14  H14  single    0.970  0.020  1.090
 5DT  C20  H15  single    0.930  0.020  1.080
 5DT  C19  H16  single    0.930  0.020  1.080
 5DT  C18  H17  single    0.930  0.020  1.080
 5DT  C17  H18  single    0.930  0.020  1.080
 5DT  C16  H19  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
 5DT  C5   C6   C1   123.46  3.000
 5DT  C5   C6   F32  118.46  3.000
 5DT  C1   C6   F32  118.07  3.000
 5DT  C2   C1   S11  120.81  3.000
 5DT  C2   C1   C6   117.06  3.000
 5DT  S11  C1   C6   122.09  3.000
 5DT  C21  S11  C1   100.59  3.000
 5DT  H2   C21  H1   108.86  3.000
 5DT  H2   C21  C24  110.78  3.000
 5DT  H1   C21  C24  110.43  3.000
 5DT  H2   C21  S11  108.92  3.000
 5DT  H1   C21  S11  109.38  3.000
 5DT  C24  C21  S11  108.45  3.000
 5DT  H4   C24  H3   107.13  3.000
 5DT  H4   C24  C29  110.23  3.000
 5DT  H3   C24  C29  110.17  3.000
 5DT  H4   C24  C21  109.53  3.000
 5DT  H3   C24  C21  109.73  3.000
 5DT  C29  C24  C21  110.00  3.000
 5DT  C31  C29  C28  118.64  3.000
 5DT  C31  C29  C24  120.78  3.000
 5DT  C28  C29  C24  120.55  3.000
 5DT  H5   C28  C27  119.61  3.000
 5DT  H5   C28  C29  119.62  3.000
 5DT  C27  C28  C29  120.77  3.000
 5DT  H6   C27  C26  120.10  3.000
 5DT  H6   C27  C28  119.78  3.000
 5DT  C26  C27  C28  120.13  3.000
 5DT  H7   C31  C30  119.62  3.000
 5DT  H7   C31  C29  119.61  3.000
 5DT  C30  C31  C29  120.77  3.000
 5DT  H8   C30  C26  120.11  3.000
 5DT  H8   C30  C31  119.76  3.000
 5DT  C26  C30  C31  120.12  3.000
 5DT  H9   C26  C30  120.24  3.000
 5DT  H9   C26  C27  120.19  3.000
 5DT  C30  C26  C27  119.57  3.000
 5DT  N25  C5   C4   119.65  3.000
 5DT  C4   C5   C6   117.64  3.000
 5DT  N25  C5   C6   122.70  3.000
 5DT  C3   C4   S7   120.97  3.000
 5DT  S7   C4   C5   118.33  3.000
 5DT  C3   C4   C5   120.27  3.000
 5DT  O8   S7   N10  106.05  3.000
 5DT  O8   S7   O9   119.17  3.000
 5DT  N10  S7   O9   112.47  3.000
 5DT  O8   S7   C4   108.78  3.000
 5DT  O9   S7   C4   105.34  3.000
 5DT  N10  S7   C4   103.98  3.000
 5DT  H11  N10  H10  113.05  3.000
 5DT  H11  N10  S7   113.29  3.000
 5DT  H10  N10  S7   111.96  3.000
 5DT  C2   C3   F12  117.13  3.000
 5DT  F12  C3   C4   122.89  3.000
 5DT  C2   C3   C4   119.97  3.000
 5DT  F13  C2   C3   118.22  3.000
 5DT  C3   C2   C1   121.60  3.000
 5DT  F13  C2   C1   120.17  3.000
 5DT  H12  N25  C14  110.53  3.000
 5DT  H12  N25  C5   110.67  3.000
 5DT  C14  N25  C5   114.27  3.000
 5DT  H14  C14  H13  107.12  3.000
 5DT  H14  C14  C15  110.06  3.000
 5DT  H13  C14  C15  109.49  3.000
 5DT  H14  C14  N25  107.87  3.000
 5DT  H13  C14  N25  112.59  3.000
 5DT  C15  C14  N25  109.65  3.000
 5DT  C16  C15  C20  118.76  3.000
 5DT  C20  C15  C14  119.99  3.000
 5DT  C16  C15  C14  121.24  3.000
 5DT  H15  C20  C19  119.48  3.000
 5DT  H15  C20  C15  119.82  3.000
 5DT  C19  C20  C15  120.70  3.000
 5DT  H16  C19  C18  120.09  3.000
 5DT  H16  C19  C20  119.82  3.000
 5DT  C18  C19  C20  120.08  3.000
 5DT  H17  C18  C17  120.19  3.000
 5DT  H17  C18  C19  120.14  3.000
 5DT  C17  C18  C19  119.67  3.000
 5DT  H18  C17  C16  119.75  3.000
 5DT  H18  C17  C18  120.19  3.000
 5DT  C16  C17  C18  120.06  3.000
 5DT  H19  C16  C17  119.45  3.000
 5DT  H19  C16  C15  119.81  3.000
 5DT  C17  C16  C15  120.73  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
 5DT  CONST_01  C3   C2   C1   C6      0.00   0.0  0
 5DT  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 5DT  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 5DT  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 5DT  CONST_05  C26  C27  C28  C29     0.00   0.0  0
 5DT  CONST_06  C26  C30  C31  C29     0.00   0.0  0
 5DT  CONST_07  C30  C26  C27  C28     0.00   0.0  0
 5DT  CONST_08  C30  C31  C29  C28     0.00   0.0  0
 5DT  CONST_09  C31  C29  C28  C27     0.00   0.0  0
 5DT  CONST_10  C31  C30  C26  C27     0.00   0.0  0
 5DT  CONST_11  C2   C1   C6   C5      0.00   0.0  0
 5DT  CONST_12  C2   C3   C4   C5      0.00   0.0  0
 5DT  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 5DT  CONST_14  C18  C19  C20  C15     0.00   0.0  0
 5DT  CONST_15  C17  C18  C19  C20     0.00   0.0  0
 5DT  CONST_16  C17  C16  C15  C20     0.00   0.0  0
 5DT  CONST_17  C16  C17  C18  C19     0.00   0.0  0
 5DT  CONST_18  C16  C15  C20  C19     0.00   0.0  0
 5DT  CONST_19  C2   C1   C6   F32   180.00   0.0  0
 5DT  CONST_20  C4   C5   C6   F32   180.00   0.0  0
 5DT  CONST_21  F13  C2   C1   C6    180.00   0.0  0
 5DT  CONST_22  S7   C4   C5   C6    180.00   0.0  0
 5DT  CONST_23  N25  C5   C6   C1    180.00   0.0  0
 5DT  CONST_24  F12  C3   C2   C1    180.00   0.0  0
 5DT  CONST_25  C5   C6   C1   S11   180.00   0.0  0
 5DT  CONST_26  C3   C2   C1   S11   180.00   0.0  0
 5DT  CONST_27  C27  C28  C29  C24   180.00   0.0  0
 5DT  CONST_28  C30  C31  C29  C24   180.00   0.0  0
 5DT  CONST_29  F12  C3   C4   C5    180.00   0.0  0
 5DT  CONST_30  F13  C2   C3   C4    180.00   0.0  0
 5DT  CONST_31  C2   C3   C4   S7    180.00   0.0  0
 5DT  CONST_32  N25  C5   C4   C3    180.00   0.0  0
 5DT  CONST_33  C17  C16  C15  C14   180.00   0.0  0
 5DT  CONST_34  C19  C20  C15  C14   180.00   0.0  0
 5DT  CONST_35  H6   C27  C28  C29   180.00   0.0  0
 5DT  CONST_36  H8   C30  C31  C29   180.00   0.0  0
 5DT  CONST_37  H9   C26  C27  C28   180.00   0.0  0
 5DT  CONST_38  H7   C31  C29  C28   180.00   0.0  0
 5DT  CONST_39  H5   C28  C29  C31   180.00   0.0  0
 5DT  CONST_40  H18  C17  C16  C15   180.00   0.0  0
 5DT  CONST_41  H16  C19  C20  C15   180.00   0.0  0
 5DT  CONST_42  H17  C18  C19  C20   180.00   0.0  0
 5DT  CONST_43  H19  C16  C15  C20   180.00   0.0  0
 5DT  CONST_44  H15  C20  C19  C18   180.00   0.0  0
 5DT  Var_01    C2   C1   S11  C21  -107.94  30.0  2
 5DT  Var_02    C28  C29  C24  C21   -83.92  30.0  2
 5DT  Var_03    C15  C14  N25  C5    177.84  30.0  1
 5DT  Var_04    N10  S7   C4   C5     56.20  30.0  2
 5DT  Var_05    C16  C15  C14  N25  -102.68  30.0  2
 5DT  Var_06    C24  C21  S11  C1    179.08  30.0  3
 5DT  Var_07    C29  C24  C21  S11  -179.46  30.0  2
 5DT  Var_08    H10  N10  S7   C4    138.95  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
 5DT  plan-1  F32  0.020
 5DT  plan-1  C6   0.020
 5DT  plan-1  C1   0.020
 5DT  plan-1  S11  0.020
 5DT  plan-1  C5   0.020
 5DT  plan-1  C4   0.020
 5DT  plan-1  S7   0.020
 5DT  plan-1  C3   0.020
 5DT  plan-1  F12  0.020
 5DT  plan-1  C2   0.020
 5DT  plan-1  F13  0.020
 5DT  plan-1  N25  0.020
 5DT  plan-2  C24  0.020
 5DT  plan-2  C29  0.020
 5DT  plan-2  C28  0.020
 5DT  plan-2  C27  0.020
 5DT  plan-2  C31  0.020
 5DT  plan-2  C30  0.020
 5DT  plan-2  C26  0.020
 5DT  plan-2  H5   0.020
 5DT  plan-2  H6   0.020
 5DT  plan-2  H7   0.020
 5DT  plan-2  H8   0.020
 5DT  plan-2  H9   0.020
 5DT  plan-3  C14  0.020
 5DT  plan-3  C15  0.020
 5DT  plan-3  C20  0.020
 5DT  plan-3  C19  0.020
 5DT  plan-3  C18  0.020
 5DT  plan-3  C17  0.020
 5DT  plan-3  C16  0.020
 5DT  plan-3  H15  0.020
 5DT  plan-3  H16  0.020
 5DT  plan-3  H17  0.020
 5DT  plan-3  H18  0.020
 5DT  plan-3  H19  0.020
 5DT  plan-4  C5   0.020
 5DT  plan-4  N25  0.020
 5DT  plan-4  C14  0.020
 5DT  plan-4  H12  0.020

