# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 05:59:11 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
#
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
 MVT  MVT  3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide  ligand  47  29  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MVT
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
 MVT  C1   C  CR5   0   0.080   1.0018   0.0208   0.3450
 MVT  C3   C  CR5   0   0.365  -1.1425   1.0044   0.1140
 MVT  O9   O  OS    0  -0.608  -3.1789   1.3083  -2.1878
 MVT  C11  C  CR16  0  -0.396  -5.0613  -0.0401   0.9048
 MVT  C12  C  CR6   0   0.564  -5.5718  -1.2480   1.3353
 MVT  C15  C  CR16  0  -0.378  -3.9994  -1.2187  -0.9424
 MVT  C18  C  CH2   0  -0.514   2.4102  -0.3489   0.6444
 MVT  C19  C  CH1   0  -0.330   3.4308   0.5583  -0.0676
 MVT  C21  C  CR6   0   0.193   4.8414   0.2072   0.3436
 MVT  C23  C  CR6   0   0.546   6.5844  -1.3796   0.7731
 MVT  C24  C  CR16  0  -0.429   7.4954  -0.3839   1.0640
 MVT  S2   S  S2    0   0.208   0.2818   1.4775   0.9694
 MVT  N4   N  N     0  -0.282  -1.0251  -0.1028  -0.5367
 MVT  N5   N  N     0  -0.233   0.2004  -0.6537  -0.4029
 MVT  N6   N  NC1   0  -0.839  -2.2826   1.7617   0.1403
 MVT  S7   S  S     0   1.398  -3.6162   1.4794  -0.8221
 MVT  O8   O  OS    0  -0.628  -4.5324   2.5402  -0.4595
 MVT  C10  C  CR6   0  -0.172  -4.2739  -0.0591  -0.2376
 MVT  C13  C  CR16  0  -0.536  -5.3338  -2.4382   0.6737
 MVT  C14  C  CR6   0   0.564  -4.5458  -2.3919  -0.4589
 MVT  F16  F  F     0  -0.297  -4.3042  -3.5281  -1.1145
 MVT  C22  C  CR16  0  -0.482   5.2757  -1.1152   0.4193
 MVT  C25  C  CR16  0  -0.225   7.0575   0.9314   0.9963
 MVT  C26  C  CR16  0  -0.326   5.7479   1.2230   0.6431
 MVT  F27  F  F     0  -0.318   6.9842  -2.6619   0.8364
 MVT  C28  C  CH1   0  -0.216   3.2378   0.5913  -1.6015
 MVT  C29  C  CH3   0  -0.669   3.3962  -0.7637  -2.2817
 MVT  H1   H  HCR6  0   0.316  -5.2799   0.8711   1.4453
 MVT  H2   H  HCR6  0   0.312  -3.3794  -1.2224  -1.8269
 MVT  H3   H  HCH2  0   0.292   2.5780  -0.2979   1.7226
 MVT  H4   H  HCH2  0   0.278   2.5334  -1.3929   0.3558
 MVT  H5   H  HCH1  0   0.257   3.2505   1.5808   0.2838
 MVT  H6   H  HCR6  0   0.278   8.5128  -0.6281   1.3392
 MVT  H7   H  HCH3  0   0.223   5.2017   1.3444  -2.1697
 MVT  H8   H  HCH3  0   0.233   3.9169   1.7225  -3.3136
 MVT  H9   H  HCH3  0   0.225   4.0306   2.6105  -1.7966
 MVT  H10  H  HNC1  0   0.456  -2.3936   2.4856   0.8392
 MVT  H11  H  HCR6  0   0.322  -5.7521  -3.3711   1.0284
 MVT  H12  H  HCR6  0   0.272   4.6103  -1.9436   0.2110
 MVT  H13  H  HCR6  0   0.266   7.7458   1.7344   1.2244
 MVT  H14  H  HCR6  0   0.255   5.4241   2.2553   0.5990
 MVT  H15  H  HCH1  0   0.234   2.2074   0.9241  -1.7691
 MVT  H16  H  HCH3  0   0.224   4.4214  -1.1322  -2.2144
 MVT  H17  H  HCH3  0   0.229   2.7350  -1.5225  -1.8610
 MVT  H18  H  HCH3  0   0.237   3.1511  -0.6758  -3.3411
 MVT  C30  C  CH3   0  -0.651   4.1501   1.6256  -2.2522
 MVT  F17  F  F     0  -0.297  -6.3333  -1.2708   2.4303

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
 MVT  C29  C28  single    1.524  0.020  1.524
 MVT  F16  C14  single    1.334  0.020  1.334
 MVT  C13  C14  aromatic  1.381  0.020  1.381
 MVT  C13  C12  aromatic  1.382  0.020  1.382
 MVT  C28  C30  single    1.525  0.020  1.525
 MVT  C28  C19  single    1.546  0.020  1.546
 MVT  C18  C1   single    1.487  0.020  1.487
 MVT  C18  C19  single    1.540  0.020  1.540
 MVT  F17  C12  single    1.334  0.020  1.334
 MVT  C14  C15  aromatic  1.382  0.020  1.382
 MVT  C12  C11  aromatic  1.380  0.020  1.380
 MVT  C1   N5   aromatic  1.287  0.020  1.287
 MVT  C1   S2   aromatic  1.741  0.020  1.741
 MVT  N5   N4   aromatic  1.350  0.020  1.350
 MVT  C19  C21  single    1.511  0.020  1.511
 MVT  C22  C21  aromatic  1.394  0.020  1.394
 MVT  C22  C23  aromatic  1.381  0.020  1.381
 MVT  C15  C10  aromatic  1.384  0.020  1.384
 MVT  N4   C3   aromatic  1.290  0.020  1.290
 MVT  F27  C23  single    1.345  0.020  1.345
 MVT  C11  C10  aromatic  1.388  0.020  1.388
 MVT  S2   C3   aromatic  1.727  0.020  1.727
 MVT  C21  C26  aromatic  1.394  0.020  1.394
 MVT  C10  S7   single    1.772  0.020  1.772
 MVT  C23  C24  aromatic  1.381  0.020  1.381
 MVT  C3   N6   single    1.369  0.020  1.369
 MVT  N6   S7   single    1.669  0.020  1.669
 MVT  C26  C25  aromatic  1.387  0.020  1.387
 MVT  C24  C25  aromatic  1.388  0.020  1.388
 MVT  S7   O9   double    1.444  0.020  1.444
 MVT  S7   O8   double    1.448  0.020  1.448
 MVT  C11  H1   single    0.930  0.020  1.080
 MVT  C15  H2   single    0.930  0.020  1.080
 MVT  C18  H3   single    0.970  0.020  1.090
 MVT  C18  H4   single    0.970  0.020  1.090
 MVT  C19  H5   single    0.970  0.020  1.090
 MVT  C24  H6   single    0.930  0.020  1.080
 MVT  C30  H7   single    0.970  0.020  1.090
 MVT  C30  H8   single    0.970  0.020  1.090
 MVT  C30  H9   single    0.970  0.020  1.090
 MVT  N6   H10  single    0.860  0.020  1.020
 MVT  C13  H11  single    0.930  0.020  1.080
 MVT  C22  H12  single    0.930  0.020  1.080
 MVT  C25  H13  single    0.930  0.020  1.080
 MVT  C26  H14  single    0.930  0.020  1.080
 MVT  C28  H15  single    0.970  0.020  1.090
 MVT  C29  H16  single    0.970  0.020  1.090
 MVT  C29  H17  single    0.970  0.020  1.090
 MVT  C29  H18  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
 MVT  N5   C1   S2   112.92  3.000
 MVT  S2   C1   C18  121.85  3.000
 MVT  N5   C1   C18  125.21  3.000
 MVT  N6   C3   N4   124.09  3.000
 MVT  N6   C3   S2   121.71  3.000
 MVT  N4   C3   S2   114.20  3.000
 MVT  H1   C11  C10  122.52  3.000
 MVT  H1   C11  C12  120.44  3.000
 MVT  C10  C11  C12  117.04  3.000
 MVT  F17  C12  C13  118.45  3.000
 MVT  F17  C12  C11  118.82  3.000
 MVT  C13  C12  C11  122.72  3.000
 MVT  H2   C15  C14  120.71  3.000
 MVT  H2   C15  C10  122.25  3.000
 MVT  C14  C15  C10  117.04  3.000
 MVT  H4   C18  H3   106.78  3.000
 MVT  H4   C18  C19  111.52  3.000
 MVT  H3   C18  C19  109.09  3.000
 MVT  H4   C18  C1   106.97  3.000
 MVT  H3   C18  C1   109.43  3.000
 MVT  C19  C18  C1   112.85  3.000
 MVT  H5   C19  C28  106.12  3.000
 MVT  H5   C19  C21  106.45  3.000
 MVT  C28  C19  C21  113.05  3.000
 MVT  H5   C19  C18  106.99  3.000
 MVT  C21  C19  C18  110.86  3.000
 MVT  C28  C19  C18  112.86  3.000
 MVT  C26  C21  C22  118.49  3.000
 MVT  C26  C21  C19  119.76  3.000
 MVT  C22  C21  C19  121.75  3.000
 MVT  F27  C23  C22  118.44  3.000
 MVT  F27  C23  C24  118.79  3.000
 MVT  C22  C23  C24  122.76  3.000
 MVT  H6   C24  C25  121.53  3.000
 MVT  H6   C24  C23  120.76  3.000
 MVT  C25  C24  C23  117.71  3.000
 MVT  C3   S2   C1    86.23  3.000
 MVT  N5   N4   C3   112.51  3.000
 MVT  N4   N5   C1   114.14  3.000
 MVT  H10  N6   S7   115.56  3.000
 MVT  H10  N6   C3   120.01  3.000
 MVT  S7   N6   C3   124.12  3.000
 MVT  C10  S7   O8   108.58  3.000
 MVT  O8   S7   N6   103.73  3.000
 MVT  C10  S7   N6   104.67  3.000
 MVT  O8   S7   O9   121.02  3.000
 MVT  N6   S7   O9   108.87  3.000
 MVT  C10  S7   O9   108.74  3.000
 MVT  S7   C10  C15  119.05  3.000
 MVT  S7   C10  C11  118.04  3.000
 MVT  C15  C10  C11  122.90  3.000
 MVT  H11  C13  C14  121.23  3.000
 MVT  H11  C13  C12  121.25  3.000
 MVT  C14  C13  C12  117.52  3.000
 MVT  F16  C14  C13  118.55  3.000
 MVT  C13  C14  C15  122.78  3.000
 MVT  F16  C14  C15  118.67  3.000
 MVT  H12  C22  C23  119.02  3.000
 MVT  H12  C22  C21  121.59  3.000
 MVT  C23  C22  C21  119.39  3.000
 MVT  H13  C25  C26  119.88  3.000
 MVT  H13  C25  C24  119.49  3.000
 MVT  C26  C25  C24  120.63  3.000
 MVT  H14  C26  C25  119.54  3.000
 MVT  H14  C26  C21  119.44  3.000
 MVT  C25  C26  C21  121.02  3.000
 MVT  H15  C28  C29  107.43  3.000
 MVT  H15  C28  C30  106.94  3.000
 MVT  C29  C28  C30  110.51  3.000
 MVT  H15  C28  C19  105.99  3.000
 MVT  C30  C28  C19  111.29  3.000
 MVT  C29  C28  C19  114.25  3.000
 MVT  H18  C29  H17  107.12  3.000
 MVT  H18  C29  H16  107.35  3.000
 MVT  H17  C29  H16  108.10  3.000
 MVT  H18  C29  C28  109.77  3.000
 MVT  H17  C29  C28  112.54  3.000
 MVT  H16  C29  C28  111.72  3.000
 MVT  H9   C30  H8   107.60  3.000
 MVT  H9   C30  H7   107.84  3.000
 MVT  H8   C30  H7   107.59  3.000
 MVT  H9   C30  C28  111.61  3.000
 MVT  H8   C30  C28  110.33  3.000
 MVT  H7   C30  C28  111.68  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
 MVT  CONST_01  C3   N4   N5   C1     0.00   0.0  0
 MVT  CONST_02  N4   C3   S2   C1     0.00   0.0  0
 MVT  CONST_03  N5   C1   S2   C3     0.00   0.0  0
 MVT  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 MVT  CONST_05  C14  C15  C10  C11    0.00   0.0  0
 MVT  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 MVT  CONST_07  C15  C10  C11  C12    0.00   0.0  0
 MVT  CONST_08  C24  C23  C22  C21    0.00   0.0  0
 MVT  CONST_09  C24  C25  C26  C21    0.00   0.0  0
 MVT  CONST_10  C26  C21  C22  C23    0.00   0.0  0
 MVT  CONST_11  C26  C25  C24  C23    0.00   0.0  0
 MVT  CONST_12  N4   N5   C1   S2     0.00   0.0  0
 MVT  CONST_13  N5   N4   C3   S2     0.00   0.0  0
 MVT  CONST_14  C13  C14  C15  C10    0.00   0.0  0
 MVT  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 MVT  CONST_16  C25  C26  C21  C22    0.00   0.0  0
 MVT  CONST_17  C25  C24  C23  C22    0.00   0.0  0
 MVT  CONST_18  N6   C3   S2   C1   180.00   0.0  0
 MVT  CONST_19  C18  C1   S2   C3   180.00   0.0  0
 MVT  CONST_20  F16  C14  C13  C12  180.00   0.0  0
 MVT  CONST_21  S7   C10  C11  C12  180.00   0.0  0
 MVT  CONST_22  N4   N5   C1   C18  180.00   0.0  0
 MVT  CONST_23  C23  C22  C21  C19  180.00   0.0  0
 MVT  CONST_24  C25  C26  C21  C19  180.00   0.0  0
 MVT  CONST_25  F27  C23  C22  C21  180.00   0.0  0
 MVT  CONST_26  N6   C3   N4   N5   180.00   0.0  0
 MVT  CONST_27  C14  C15  C10  S7   180.00   0.0  0
 MVT  CONST_28  F16  C14  C15  C10  180.00   0.0  0
 MVT  CONST_29  F17  C12  C11  C10  180.00   0.0  0
 MVT  CONST_30  F17  C12  C13  C14  180.00   0.0  0
 MVT  CONST_31  F27  C23  C24  C25  180.00   0.0  0
 MVT  CONST_32  H11  C13  C12  C11  180.00   0.0  0
 MVT  CONST_33  H2   C15  C10  C11  180.00   0.0  0
 MVT  CONST_34  H1   C11  C10  C15  180.00   0.0  0
 MVT  CONST_35  H13  C25  C26  C21  180.00   0.0  0
 MVT  CONST_36  H12  C22  C23  C24  180.00   0.0  0
 MVT  CONST_37  H14  C26  C25  C24  180.00   0.0  0
 MVT  CONST_38  H6   C24  C23  C22  180.00   0.0  0
 MVT  CONST_39  S7   N6   C3   S2   180.00   0.0  0
 MVT  CONST_40  S7   N6   C3   N4     0.00   0.0  0
 MVT  Var_01    C10  S7   N6   C3    67.47  30.0  3
 MVT  Var_02    C15  C10  S7   O9    15.75  30.0  2
 MVT  Var_03    N5   C1   C18  C19  107.70  30.0  2
 MVT  Var_04    H16  C29  C28  C19  -66.51  30.0  3
 MVT  Var_05    H7   C30  C28  C19   67.26  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MVT  chir_01  C19  C28  C18  C21  negativ

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
 MVT  plan-1  C1   0.020
 MVT  plan-1  C3   0.020
 MVT  plan-1  C18  0.020
 MVT  plan-1  S2   0.020
 MVT  plan-1  N4   0.020
 MVT  plan-1  N5   0.020
 MVT  plan-1  N6   0.020
 MVT  plan-2  C11  0.020
 MVT  plan-2  C12  0.020
 MVT  plan-2  C15  0.020
 MVT  plan-2  S7   0.020
 MVT  plan-2  C10  0.020
 MVT  plan-2  C13  0.020
 MVT  plan-2  C14  0.020
 MVT  plan-2  F16  0.020
 MVT  plan-2  H1   0.020
 MVT  plan-2  H2   0.020
 MVT  plan-2  H11  0.020
 MVT  plan-2  F17  0.020
 MVT  plan-3  C19  0.020
 MVT  plan-3  C21  0.020
 MVT  plan-3  C23  0.020
 MVT  plan-3  C24  0.020
 MVT  plan-3  C22  0.020
 MVT  plan-3  C25  0.020
 MVT  plan-3  C26  0.020
 MVT  plan-3  F27  0.020
 MVT  plan-3  H6   0.020
 MVT  plan-3  H12  0.020
 MVT  plan-3  H13  0.020
 MVT  plan-3  H14  0.020
 MVT  plan-4  C3   0.020
 MVT  plan-4  N6   0.020
 MVT  plan-4  S7   0.020
 MVT  plan-4  H10  0.020

