# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:45:55 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
#
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
 3UG  3UG  2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide  ligand  32  20  .  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_3UG
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
 3UG  C11  C  CR6   0   0.540   1.0778   0.9859  -0.2946
 3UG  C5   C  CR6   0  -0.680   1.6920  -0.2106   0.0576
 3UG  C10  C  CR6   0   0.381  -0.2909   1.1340  -0.2700
 3UG  C7   C  CR6   0   0.380  -0.5101  -1.1259   0.3921
 3UG  C6   C  CR6   0   0.482   0.8608  -1.2690   0.4105
 3UG  F14  F  F     0  -0.295  -0.7923   2.3400  -0.5414
 3UG  F13  F  F     0  -0.281   1.8141   2.0438  -0.6086
 3UG  S1   S  S     0   1.391   3.4622  -0.3248  -0.0119
 3UG  O3   O  OS    0  -0.649   3.9047   0.2029  -1.2891
 3UG  N4   N  NC2   0  -0.882   3.8852   0.7770   1.1300
 3UG  O2   O  OS    0  -0.629   3.8397  -1.6765   0.3513
 3UG  C9   C  CR6   0   0.026  -1.1453   0.0752   0.0574
 3UG  F12  F  F     0  -0.295  -1.2548  -2.1959   0.6720
 3UG  F8   F  F     0  -0.276   1.3425  -2.4582   0.7394
 3UG  N20  N  NT    0  -0.487  -2.5132   0.1490   0.0446
 3UG  C15  C  CH2   0  -0.302  -3.2198   0.9672  -0.9298
 3UG  C19  C  CH2   0  -0.305  -3.2573  -0.0904   1.2782
 3UG  C18  C  CH2   0  -0.435  -4.5840  -0.7675   0.9792
 3UG  C17  C  CH2   0  -0.448  -5.3807   0.0414  -0.0375
 3UG  C16  C  CH2   0  -0.431  -4.5439   0.3013  -1.2844
 3UG  H1   H  HNC2  0   0.423   3.8624   0.4066   2.0742
 3UG  H2   H  HNC2  0   0.426   4.7786   1.2141   0.9280
 3UG  H3   H  HCH2  0   0.220  -3.4159   1.9747  -0.5406
 3UG  H4   H  HCH2  0   0.255  -2.6124   1.0668  -1.8285
 3UG  H5   H  HCH2  0   0.261  -2.6641  -0.6907   1.9650
 3UG  H6   H  HCH2  0   0.232  -3.4393   0.8711   1.7788
 3UG  H7   H  HCH2  0   0.224  -4.3942  -1.7724   0.5916
 3UG  H8   H  HCH2  0   0.237  -5.1441  -0.8791   1.9098
 3UG  H9   H  HCH2  0   0.239  -6.3048  -0.4773  -0.3001
 3UG  H10  H  HCH2  0   0.216  -5.6732   0.9977   0.4089
 3UG  H11  H  HCH2  0   0.239  -5.0822   0.9450  -1.9833
 3UG  H12  H  HCH2  0   0.223  -4.3429  -0.6417  -1.8006

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
 3UG  C18  C17  single    1.524  0.020  1.524
 3UG  C18  C19  single    1.519  0.020  1.519
 3UG  C17  C16  single    1.524  0.020  1.524
 3UG  C19  N20  single    1.460  0.020  1.460
 3UG  C16  C15  single    1.524  0.020  1.524
 3UG  N20  C15  single    1.455  0.020  1.455
 3UG  N20  C9   single    1.370  0.020  1.370
 3UG  F12  C7   single    1.333  0.020  1.333
 3UG  C9   C7   aromatic  1.399  0.020  1.399
 3UG  C9   C10  aromatic  1.399  0.020  1.399
 3UG  C7   C6   aromatic  1.379  0.020  1.379
 3UG  F14  C10  single    1.334  0.020  1.334
 3UG  C10  C11  aromatic  1.377  0.020  1.377
 3UG  C6   F8   single    1.325  0.020  1.325
 3UG  C6   C5   aromatic  1.391  0.020  1.391
 3UG  C11  C5   aromatic  1.390  0.020  1.390
 3UG  C11  F13  single    1.327  0.020  1.327
 3UG  C5   S1   single    1.775  0.020  1.775
 3UG  N4   S1   single    1.642  0.020  1.642
 3UG  S1   O2   double    1.450  0.020  1.450
 3UG  S1   O3   double    1.451  0.020  1.451
 3UG  N4   H1   single    0.890  0.020  1.040
 3UG  N4   H2   single    0.890  0.020  1.040
 3UG  C15  H3   single    0.970  0.020  1.090
 3UG  C15  H4   single    0.970  0.020  1.090
 3UG  C19  H5   single    0.970  0.020  1.090
 3UG  C19  H6   single    0.970  0.020  1.090
 3UG  C18  H7   single    0.970  0.020  1.090
 3UG  C18  H8   single    0.970  0.020  1.090
 3UG  C17  H9   single    0.970  0.020  1.090
 3UG  C17  H10  single    0.970  0.020  1.090
 3UG  C16  H11  single    0.970  0.020  1.090
 3UG  C16  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
 3UG  F13  C11  C10  118.05  3.000
 3UG  F13  C11  C5   120.07  3.000
 3UG  C10  C11  C5   121.81  3.000
 3UG  S1   C5   C6   123.83  3.000
 3UG  S1   C5   C11  119.07  3.000
 3UG  C6   C5   C11  117.07  3.000
 3UG  C9   C10  F14  120.14  3.000
 3UG  F14  C10  C11  117.85  3.000
 3UG  C9   C10  C11  121.99  3.000
 3UG  F12  C7   C9   119.04  3.000
 3UG  C9   C7   C6   122.94  3.000
 3UG  F12  C7   C6   117.99  3.000
 3UG  F8   C6   C7   117.27  3.000
 3UG  F8   C6   C5   121.92  3.000
 3UG  C7   C6   C5   120.78  3.000
 3UG  O2   S1   N4   112.60  3.000
 3UG  O2   S1   O3   118.70  3.000
 3UG  N4   S1   O3   106.83  3.000
 3UG  O3   S1   C5   108.37  3.000
 3UG  O2   S1   C5   108.05  3.000
 3UG  N4   S1   C5   100.74  3.000
 3UG  H2   N4   H1   111.23  3.000
 3UG  H2   N4   S1   112.16  3.000
 3UG  H1   N4   S1   113.36  3.000
 3UG  N20  C9   C7   120.12  3.000
 3UG  C7   C9   C10  115.35  3.000
 3UG  N20  C9   C10  124.52  3.000
 3UG  C19  N20  C15  114.22  3.000
 3UG  C15  N20  C9   121.42  3.000
 3UG  C19  N20  C9   119.47  3.000
 3UG  H4   C15  H3   107.95  3.000
 3UG  H4   C15  C16  109.42  3.000
 3UG  H3   C15  C16  109.17  3.000
 3UG  H4   C15  N20  109.46  3.000
 3UG  H3   C15  N20  111.43  3.000
 3UG  C16  C15  N20  109.39  3.000
 3UG  H6   C19  H5   106.58  3.000
 3UG  H6   C19  C18  109.57  3.000
 3UG  H5   C19  C18  110.76  3.000
 3UG  H6   C19  N20  109.00  3.000
 3UG  H5   C19  N20  110.23  3.000
 3UG  C18  C19  N20  110.60  3.000
 3UG  H8   C18  H7   107.29  3.000
 3UG  H8   C18  C17  110.78  3.000
 3UG  H7   C18  C17  110.00  3.000
 3UG  H8   C18  C19  109.01  3.000
 3UG  H7   C18  C19  109.13  3.000
 3UG  C17  C18  C19  110.56  3.000
 3UG  H10  C17  H9   106.67  3.000
 3UG  H10  C17  C16  109.34  3.000
 3UG  H9   C17  C16  110.43  3.000
 3UG  H10  C17  C18  109.33  3.000
 3UG  H9   C17  C18  110.54  3.000
 3UG  C16  C17  C18  110.44  3.000
 3UG  H12  C16  H11  107.26  3.000
 3UG  H12  C16  C17  109.87  3.000
 3UG  H11  C16  C17  110.70  3.000
 3UG  H12  C16  C15  109.09  3.000
 3UG  H11  C16  C15  108.64  3.000
 3UG  C17  C16  C15  111.18  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
 3UG  CONST_01  C7   C9   C10  C11     0.00   0.0  0
 3UG  CONST_02  C7   C6   C5   C11     0.00   0.0  0
 3UG  CONST_03  C9   C7   C6   C5      0.00   0.0  0
 3UG  CONST_04  C9   C10  C11  C5      0.00   0.0  0
 3UG  CONST_05  C6   C7   C9   C10     0.00   0.0  0
 3UG  CONST_06  C6   C5   C11  C10     0.00   0.0  0
 3UG  CONST_07  N20  C9   C10  C11   180.00   0.0  0
 3UG  CONST_08  N20  C9   C7   C6    180.00   0.0  0
 3UG  CONST_09  F8   C6   C5   C11   180.00   0.0  0
 3UG  CONST_10  F12  C7   C6   C5    180.00   0.0  0
 3UG  CONST_11  F14  C10  C11  C5    180.00   0.0  0
 3UG  CONST_12  F12  C7   C9   C10   180.00   0.0  0
 3UG  CONST_13  S1   C5   C11  C10   180.00   0.0  0
 3UG  CONST_14  F14  C10  C9   C7    180.00   0.0  0
 3UG  CONST_15  S1   C5   C6   C7    180.00   0.0  0
 3UG  CONST_16  F13  C11  C5   C6    180.00   0.0  0
 3UG  CONST_17  N20  C9   C10  F14     0.00   0.0  0
 3UG  CONST_18  C9   C10  C11  F13   180.00   0.0  0
 3UG  CONST_19  F8   C6   C7   C9    180.00   0.0  0
 3UG  CONST_20  N20  C9   C7   F12     0.00   0.0  0
 3UG  Var_01    C19  N20  C9   C10  -119.57  30.0  2
 3UG  Var_02    C18  C19  N20  C9   -146.14  30.0  1
 3UG  Var_03    C16  C15  N20  C9    146.75  30.0  1
 3UG  Var_04    C17  C18  C19  N20   -54.60  30.0  1
 3UG  Var_05    C17  C16  C15  N20    55.60  30.0  1
 3UG  Var_06    C18  C17  C16  C15   -54.80  30.0  1
 3UG  Var_07    C16  C17  C18  C19    53.87  30.0  1
 3UG  Var_08    N4   S1   C5   C11    63.88  30.0  2
 3UG  Var_09    H1   N4   S1   C5     83.04  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
 3UG  plan-1  C11  0.020
 3UG  plan-1  C5   0.020
 3UG  plan-1  C10  0.020
 3UG  plan-1  C7   0.020
 3UG  plan-1  C6   0.020
 3UG  plan-1  F14  0.020
 3UG  plan-1  F13  0.020
 3UG  plan-1  S1   0.020
 3UG  plan-1  C9   0.020
 3UG  plan-1  F12  0.020
 3UG  plan-1  F8   0.020
 3UG  plan-1  N20  0.020

