# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:43:03 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)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
 V49  V49  4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide  ligand  30  24  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V49
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
 V49  F14  F  F     0  -0.274   3.1597  -0.5001   2.2110
 V49  C4   C  CR6   0   0.537   2.3465  -0.5420   1.1675
 V49  C5   C  CR6   0  -0.632   2.7061   0.0626  -0.0301
 V49  S7   S  S     0   1.399   4.2672   0.9405  -0.1057
 V49  O9   O  OS    0  -0.638   4.3422   1.7957   1.0611
 V49  N10  N  NC2   0  -0.883   5.3134  -0.2945   0.1186
 V49  O8   O  OS    0  -0.619   4.3763   1.5252  -1.4248
 V49  C6   C  CR6   0   0.481   1.8284  -0.0200  -1.1036
 V49  F12  F  F     0  -0.269   2.0974   0.5207  -2.2792
 V49  C1   C  CR6   0   0.559   0.6309  -0.6995  -0.9722
 V49  F11  F  F     0  -0.274  -0.1793  -0.7755  -2.0149
 V49  C3   C  CR6   0   0.514   1.1428  -1.2052   1.2956
 V49  F13  F  F     0  -0.273   0.8315  -1.7625   2.4552
 V49  C2   C  CR6   0  -0.596   0.2691  -1.2900   0.2249
 V49  S15  S  S2    0   0.216  -1.2265  -2.1976   0.3745
 V49  C16  C  CR5   0  -0.115  -2.3738  -0.8820   0.2087
 V49  N20  N  N     0  -0.374  -2.0750   0.3609   0.1661
 V49  C19  C  CR56  0   0.367  -3.2105   1.1270   0.0241
 V49  C21  C  CR16  0  -0.306  -3.2419   2.5182  -0.0578
 V49  C22  C  CR16  0  -0.254  -4.4648   3.1473  -0.1959
 V49  C23  C  CR16  0  -0.265  -5.6528   2.4117  -0.2538
 V49  C24  C  CR16  0  -0.271  -5.6418   1.0298  -0.1729
 V49  C18  C  CR56  0  -0.250  -4.4107   0.4024  -0.0351
 V49  S17  S  S2    0   0.273  -4.0637  -1.2944   0.0819
 V49  H1   H  HNC2  0   0.430   5.5961  -0.7579  -0.7376
 V49  H2   H  HNC2  0   0.432   6.1038  -0.0471   0.7039
 V49  H3   H  HCR6  0   0.271  -2.3213   3.0847  -0.0117
 V49  H4   H  HCR6  0   0.266  -4.5047   4.2264  -0.2598
 V49  H5   H  HCR6  0   0.268  -6.5964   2.9289  -0.3655
 V49  H6   H  HCR6  0   0.279  -6.5610   0.4616  -0.2191

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
 V49  S15  C16  single    1.753  0.020  1.753
 V49  S15  C2   single    1.756  0.020  1.756
 V49  N20  C16  aromatic  1.279  0.020  1.279
 V49  N20  C19  aromatic  1.377  0.020  1.377
 V49  C21  C19  aromatic  1.394  0.020  1.394
 V49  C21  C22  aromatic  1.382  0.020  1.382
 V49  F13  C3   single    1.324  0.020  1.324
 V49  C16  S17  aromatic  1.744  0.020  1.744
 V49  C19  C18  aromatic  1.403  0.020  1.403
 V49  C22  C23  aromatic  1.399  0.020  1.399
 V49  C2   C3   aromatic  1.385  0.020  1.385
 V49  C2   C1   aromatic  1.383  0.020  1.383
 V49  C3   C4   aromatic  1.380  0.020  1.380
 V49  C18  S17  aromatic  1.736  0.020  1.736
 V49  C18  C24  aromatic  1.389  0.020  1.389
 V49  C1   F11  single    1.323  0.020  1.323
 V49  C1   C6   aromatic  1.383  0.020  1.383
 V49  F14  C4   single    1.324  0.020  1.324
 V49  C4   C5   aromatic  1.389  0.020  1.389
 V49  C23  C24  aromatic  1.384  0.020  1.384
 V49  C6   C5   aromatic  1.389  0.020  1.389
 V49  C6   F12  single    1.322  0.020  1.322
 V49  C5   S7   single    1.793  0.020  1.793
 V49  N10  S7   single    1.634  0.020  1.634
 V49  O8   S7   double    1.447  0.020  1.447
 V49  S7   O9   double    1.449  0.020  1.449
 V49  N10  H1   single    0.890  0.020  1.040
 V49  N10  H2   single    0.890  0.020  1.040
 V49  C21  H3   single    0.930  0.020  1.080
 V49  C22  H4   single    0.930  0.020  1.080
 V49  C23  H5   single    0.930  0.020  1.080
 V49  C24  H6   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
 V49  C3   C4   C5   121.00  3.000
 V49  C5   C4   F14  120.45  3.000
 V49  C3   C4   F14  118.54  3.000
 V49  C6   C5   S7   123.14  3.000
 V49  S7   C5   C4   118.37  3.000
 V49  C6   C5   C4   118.48  3.000
 V49  O8   S7   N10  112.47  3.000
 V49  O8   S7   O9   119.46  3.000
 V49  N10  S7   O9   107.61  3.000
 V49  O9   S7   C5   107.47  3.000
 V49  O8   S7   C5   107.58  3.000
 V49  N10  S7   C5   100.47  3.000
 V49  H2   N10  H1   112.44  3.000
 V49  H2   N10  S7   113.19  3.000
 V49  H1   N10  S7   114.08  3.000
 V49  C1   C6   F12  117.50  3.000
 V49  F12  C6   C5   122.31  3.000
 V49  C1   C6   C5   120.19  3.000
 V49  C2   C1   F11  119.84  3.000
 V49  F11  C1   C6   118.93  3.000
 V49  C2   C1   C6   121.23  3.000
 V49  C2   C3   F13  120.22  3.000
 V49  C2   C3   C4   120.53  3.000
 V49  F13  C3   C4   119.26  3.000
 V49  S15  C2   C3   120.22  3.000
 V49  C3   C2   C1   118.56  3.000
 V49  S15  C2   C1   121.15  3.000
 V49  C16  S15  C2    99.29  3.000
 V49  S17  C16  N20  116.98  3.000
 V49  S17  C16  S15  117.61  3.000
 V49  N20  C16  S15  125.41  3.000
 V49  C19  N20  C16  110.57  3.000
 V49  C18  C19  C21  119.58  3.000
 V49  C18  C19  N20  114.99  3.000
 V49  C21  C19  N20  125.44  3.000
 V49  H3   C21  C22  121.25  3.000
 V49  H3   C21  C19  120.06  3.000
 V49  C22  C21  C19  118.69  3.000
 V49  H4   C22  C23  119.40  3.000
 V49  H4   C22  C21  119.51  3.000
 V49  C23  C22  C21  121.09  3.000
 V49  H5   C23  C24  119.35  3.000
 V49  H5   C23  C22  119.59  3.000
 V49  C24  C23  C22  121.06  3.000
 V49  H6   C24  C18  121.36  3.000
 V49  H6   C24  C23  121.01  3.000
 V49  C18  C24  C23  117.64  3.000
 V49  S17  C18  C24  128.72  3.000
 V49  C24  C18  C19  121.95  3.000
 V49  S17  C18  C19  109.32  3.000
 V49  C18  S17  C16   88.14  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
 V49  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 V49  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 V49  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 V49  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 V49  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 V49  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 V49  CONST_07  C21  C19  N20  C16  180.00   0.0  0
 V49  CONST_08  C18  C19  N20  C16    0.00   0.0  0
 V49  CONST_09  C19  C18  S17  C16    0.00   0.0  0
 V49  CONST_10  C24  C18  S17  C16  180.00   0.0  0
 V49  CONST_11  C18  S17  C16  N20    0.00   0.0  0
 V49  CONST_12  C22  C21  C19  N20  180.00   0.0  0
 V49  CONST_13  S17  C18  C19  N20    0.00   0.0  0
 V49  CONST_14  C24  C18  C19  N20  180.00   0.0  0
 V49  CONST_15  S17  C16  N20  C19    0.00   0.0  0
 V49  CONST_16  C23  C22  C21  C19    0.00   0.0  0
 V49  CONST_17  C23  C24  C18  C19    0.00   0.0  0
 V49  CONST_18  S17  C18  C19  C21  180.00   0.0  0
 V49  CONST_19  C24  C18  C19  C21    0.00   0.0  0
 V49  CONST_20  C24  C23  C22  C21    0.00   0.0  0
 V49  CONST_21  C18  C19  C21  C22    0.00   0.0  0
 V49  CONST_22  C18  C24  C23  C22    0.00   0.0  0
 V49  CONST_23  S17  C18  C24  C23  180.00   0.0  0
 V49  CONST_24  C2   C3   C4   F14  180.00   0.0  0
 V49  CONST_25  C6   C5   C4   F14  180.00   0.0  0
 V49  CONST_26  S15  C2   C3   C4   180.00   0.0  0
 V49  CONST_27  F12  C6   C5   C4   180.00   0.0  0
 V49  CONST_28  F13  C3   C4   C5   180.00   0.0  0
 V49  CONST_29  F11  C1   C6   C5   180.00   0.0  0
 V49  CONST_30  C3   C4   C5   S7   180.00   0.0  0
 V49  CONST_31  C1   C6   C5   S7   180.00   0.0  0
 V49  CONST_32  S15  C2   C1   C6   180.00   0.0  0
 V49  CONST_33  C2   C1   C6   F12  180.00   0.0  0
 V49  CONST_34  F13  C3   C2   C1   180.00   0.0  0
 V49  CONST_35  C3   C2   C1   F11  180.00   0.0  0
 V49  CONST_36  C19  N20  C16  S15  180.00   0.0  0
 V49  CONST_37  C18  S17  C16  S15  180.00   0.0  0
 V49  CONST_38  H3   C21  C19  N20    0.00   0.0  0
 V49  CONST_39  H4   C22  C21  C19  180.00   0.0  0
 V49  CONST_40  H6   C24  C18  C19  180.00   0.0  0
 V49  CONST_41  H5   C23  C22  C21  180.00   0.0  0
 V49  Var_01    N20  C16  S15  C2    -7.38  30.0  2
 V49  Var_02    N10  S7   C5   C4    64.84  30.0  2
 V49  Var_03    H1   N10  S7   C5    88.75  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
 V49  plan-1  F14  0.020
 V49  plan-1  C4   0.020
 V49  plan-1  C5   0.020
 V49  plan-1  S7   0.020
 V49  plan-1  C6   0.020
 V49  plan-1  F12  0.020
 V49  plan-1  C1   0.020
 V49  plan-1  F11  0.020
 V49  plan-1  C3   0.020
 V49  plan-1  F13  0.020
 V49  plan-1  C2   0.020
 V49  plan-1  S15  0.020
 V49  plan-2  S15  0.020
 V49  plan-2  C16  0.020
 V49  plan-2  N20  0.020
 V49  plan-2  C19  0.020
 V49  plan-2  C21  0.020
 V49  plan-2  C22  0.020
 V49  plan-2  C23  0.020
 V49  plan-2  C24  0.020
 V49  plan-2  C18  0.020
 V49  plan-2  S17  0.020
 V49  plan-2  H3   0.020
 V49  plan-2  H4   0.020
 V49  plan-2  H5   0.020
 V49  plan-2  H6   0.020

