# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:00:23 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1
#
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
 V50  V50  4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide  ligand  32  23  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V50
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
 V50  F13  F  F     0  -0.301   1.9738  -0.0810  -2.5188
 V50  C4   C  CR6   0   0.503   1.5086  -0.3597  -1.3130
 V50  C5   C  CR6   0  -0.605   2.2554  -0.1478  -0.1619
 V50  S7   S  S     0   1.419   3.9306   0.4794  -0.1848
 V50  O9   O  OS    0  -0.604   4.3112   0.6711  -1.5665
 V50  N23  N  NC2   0  -0.876   3.7227   1.9094   0.5927
 V50  O8   O  OS    0  -0.669   4.7312  -0.3654   0.6756
 V50  C6   C  CR6   0   0.452   1.6822  -0.4539   1.0669
 V50  F11  F  F     0  -0.300   2.3538  -0.2437   2.1886
 V50  C1   C  CR6   0   0.546   0.4003  -0.9569   1.1453
 V50  F10  F  F     0  -0.198  -0.1151  -1.2227   2.3352
 V50  C3   C  CR6   0   0.563   0.2234  -0.8657  -1.2219
 V50  F12  F  F     0  -0.295  -0.4692  -1.0407  -2.3366
 V50  C2   C  CR6   0  -0.568  -0.3450  -1.1741  -0.0011
 V50  S14  S  S2    0   0.253  -1.9682  -1.8400   0.0898
 V50  C15  C  CR6   0   0.220  -2.9098  -0.3347   0.0811
 V50  N20  N  N     0  -0.400  -2.2743   0.8120   0.0458
 V50  C19  C  CR6   0   0.238  -3.0359   1.9078   0.0490
 V50  C21  C  CH3   0  -0.687  -2.3311   3.2217   0.0060
 V50  C18  C  CR16  0  -0.284  -4.4185   1.8048   0.0868
 V50  C17  C  CR6   0   0.231  -4.9832   0.5351   0.1157
 V50  N16  N  N     0  -0.446  -4.2100  -0.5496   0.1153
 V50  C22  C  CH3   0  -0.676  -6.4599   0.3231   0.1244
 V50  H1   H  HNC2  0   0.408   3.5446   2.6926  -0.0234
 V50  H2   H  HNC2  0   0.409   4.4625   2.1142   1.2529
 V50  H3   H  HCH3  0   0.258  -1.7527   3.3069  -0.9141
 V50  H4   H  HCH3  0   0.238  -3.0245   4.0576   0.0553
 V50  H5   H  HCH3  0   0.244  -1.6288   3.3025   0.8351
 V50  H6   H  HCR6  0   0.224  -5.0411   2.6877   0.0928
 V50  H7   H  HCH3  0   0.273  -6.7948  -0.0057  -0.8607
 V50  H8   H  HCH3  0   0.252  -6.7343  -0.4523   0.8373
 V50  H9   H  HCH3  0   0.179  -6.9975   1.2338   0.3776

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
 V50  C21  C19  single    1.492  0.020  1.492
 V50  C19  N20  aromatic  1.334  0.020  1.334
 V50  C19  C18  aromatic  1.387  0.020  1.387
 V50  N20  C15  aromatic  1.311  0.020  1.311
 V50  C18  C17  aromatic  1.390  0.020  1.390
 V50  S14  C15  single    1.776  0.020  1.776
 V50  S14  C2   single    1.757  0.020  1.757
 V50  C15  N16  aromatic  1.318  0.020  1.318
 V50  F10  C1   single    1.324  0.020  1.324
 V50  C17  N16  aromatic  1.332  0.020  1.332
 V50  C17  C22  single    1.492  0.020  1.492
 V50  C1   C2   aromatic  1.385  0.020  1.385
 V50  C1   C6   aromatic  1.379  0.020  1.379
 V50  C2   C3   aromatic  1.381  0.020  1.381
 V50  F12  C3   single    1.324  0.020  1.324
 V50  C3   C4   aromatic  1.384  0.020  1.384
 V50  C6   F11  single    1.324  0.020  1.324
 V50  C6   C5   aromatic  1.390  0.020  1.390
 V50  C4   C5   aromatic  1.388  0.020  1.388
 V50  C4   F13  single    1.322  0.020  1.322
 V50  C5   S7   single    1.789  0.020  1.789
 V50  N23  S7   single    1.641  0.020  1.641
 V50  O8   S7   double    1.447  0.020  1.447
 V50  S7   O9   double    1.446  0.020  1.446
 V50  N23  H1   single    0.890  0.020  1.040
 V50  N23  H2   single    0.890  0.020  1.040
 V50  C21  H3   single    0.970  0.020  1.090
 V50  C21  H4   single    0.970  0.020  1.090
 V50  C21  H5   single    0.970  0.020  1.090
 V50  C18  H6   single    0.930  0.020  1.080
 V50  C22  H7   single    0.970  0.020  1.090
 V50  C22  H8   single    0.970  0.020  1.090
 V50  C22  H9   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
 V50  C3   C4   C5   120.04  3.000
 V50  C5   C4   F13  122.33  3.000
 V50  C3   C4   F13  117.62  3.000
 V50  C6   C5   S7   118.34  3.000
 V50  S7   C5   C4   123.13  3.000
 V50  C6   C5   C4   118.52  3.000
 V50  O8   S7   N23  107.28  3.000
 V50  O8   S7   O9   119.99  3.000
 V50  N23  S7   O9   111.75  3.000
 V50  O9   S7   C5   107.77  3.000
 V50  O8   S7   C5   107.80  3.000
 V50  N23  S7   C5   100.42  3.000
 V50  H2   N23  H1   111.65  3.000
 V50  H2   N23  S7   113.12  3.000
 V50  H1   N23  S7   114.09  3.000
 V50  C1   C6   F11  118.76  3.000
 V50  F11  C6   C5   120.31  3.000
 V50  C1   C6   C5   120.92  3.000
 V50  C2   C1   F10  120.21  3.000
 V50  C2   C1   C6   120.69  3.000
 V50  F10  C1   C6   119.10  3.000
 V50  C2   C3   F12  119.96  3.000
 V50  F12  C3   C4   118.59  3.000
 V50  C2   C3   C4   121.45  3.000
 V50  S14  C2   C3   120.69  3.000
 V50  C3   C2   C1   118.37  3.000
 V50  S14  C2   C1   120.93  3.000
 V50  C15  S14  C2    99.70  3.000
 V50  N16  C15  N20  128.40  3.000
 V50  N16  C15  S14  112.62  3.000
 V50  N20  C15  S14  118.97  3.000
 V50  C19  N20  C15  116.19  3.000
 V50  C18  C19  C21  122.49  3.000
 V50  C18  C19  N20  120.53  3.000
 V50  C21  C19  N20  116.97  3.000
 V50  H5   C21  H4   108.64  3.000
 V50  H5   C21  H3   107.13  3.000
 V50  H4   C21  H3   108.45  3.000
 V50  H5   C21  C19  110.36  3.000
 V50  H4   C21  C19  112.00  3.000
 V50  H3   C21  C19  110.11  3.000
 V50  H6   C18  C17  120.82  3.000
 V50  H6   C18  C19  120.93  3.000
 V50  C17  C18  C19  118.25  3.000
 V50  C22  C17  N16  117.31  3.000
 V50  C22  C17  C18  122.14  3.000
 V50  N16  C17  C18  120.54  3.000
 V50  C17  N16  C15  116.09  3.000
 V50  H9   C22  H8   108.64  3.000
 V50  H9   C22  H7   108.11  3.000
 V50  H8   C22  H7   107.41  3.000
 V50  H9   C22  C17  111.82  3.000
 V50  H8   C22  C17  110.76  3.000
 V50  H7   C22  C17  109.96  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
 V50  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 V50  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 V50  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 V50  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 V50  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 V50  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 V50  CONST_07  C18  C19  N20  C15    0.00   0.0  0
 V50  CONST_08  C18  C17  N16  C15    0.00   0.0  0
 V50  CONST_09  C17  C18  C19  N20    0.00   0.0  0
 V50  CONST_10  C17  N16  C15  N20    0.00   0.0  0
 V50  CONST_11  N16  C15  N20  C19    0.00   0.0  0
 V50  CONST_12  N16  C17  C18  C19    0.00   0.0  0
 V50  CONST_13  C2   C3   C4   F13  180.00   0.0  0
 V50  CONST_14  C6   C5   C4   F13  180.00   0.0  0
 V50  CONST_15  S14  C2   C3   C4   180.00   0.0  0
 V50  CONST_16  F11  C6   C5   C4   180.00   0.0  0
 V50  CONST_17  F10  C1   C6   C5   180.00   0.0  0
 V50  CONST_18  F12  C3   C4   C5   180.00   0.0  0
 V50  CONST_19  C1   C6   C5   S7   180.00   0.0  0
 V50  CONST_20  C3   C4   C5   S7   180.00   0.0  0
 V50  CONST_21  S14  C2   C1   C6   180.00   0.0  0
 V50  CONST_22  C2   C1   C6   F11  180.00   0.0  0
 V50  CONST_23  F12  C3   C2   C1   180.00   0.0  0
 V50  CONST_24  C3   C2   C1   F10  180.00   0.0  0
 V50  CONST_25  C19  N20  C15  S14  180.00   0.0  0
 V50  CONST_26  C17  N16  C15  S14  180.00   0.0  0
 V50  CONST_27  C21  C19  N20  C15  180.00   0.0  0
 V50  CONST_28  C22  C17  N16  C15  180.00   0.0  0
 V50  CONST_29  C22  C17  C18  C19  180.00   0.0  0
 V50  CONST_30  C17  C18  C19  C21  180.00   0.0  0
 V50  CONST_31  H6   C18  C19  N20  180.00   0.0  0
 V50  Var_01    N20  C15  S14  C2    -1.45  30.0  2
 V50  Var_02    N23  S7   C5   C4   115.83  30.0  2
 V50  Var_03    H3   C21  C19  N20   61.71  30.0  2
 V50  Var_04    H7   C22  C17  C18  104.52  30.0  2
 V50  Var_05    H1   N23  S7   C5   -92.59  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
 V50  plan-1  F13  0.020
 V50  plan-1  C4   0.020
 V50  plan-1  C5   0.020
 V50  plan-1  S7   0.020
 V50  plan-1  C6   0.020
 V50  plan-1  F11  0.020
 V50  plan-1  C1   0.020
 V50  plan-1  F10  0.020
 V50  plan-1  C3   0.020
 V50  plan-1  F12  0.020
 V50  plan-1  C2   0.020
 V50  plan-1  S14  0.020
 V50  plan-2  S14  0.020
 V50  plan-2  C15  0.020
 V50  plan-2  N20  0.020
 V50  plan-2  C19  0.020
 V50  plan-2  C21  0.020
 V50  plan-2  C18  0.020
 V50  plan-2  C17  0.020
 V50  plan-2  N16  0.020
 V50  plan-2  C22  0.020
 V50  plan-2  H6   0.020

