# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 06:35:20 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1
#
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
 1QV  1QV  4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide  ligand  19  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1QV
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
 1QV  C01  C  CR6   0   0.270   2.8453  -0.8678   0.0750
 1QV  C02  C  CR6   0   0.280   3.0089   0.5169  -0.0227
 1QV  C03  C  CR6   0   0.456   1.9169   1.3500  -0.0955
 1QV  C04  C  CR56  0  -0.502   0.6530   0.7884  -0.0684
 1QV  C05  C  CR56  0   0.233   0.4756  -0.6008   0.0285
 1QV  C06  C  CR6   0   0.406   1.5921  -1.4307   0.1008
 1QV  C07  C  CR5   0  -0.183  -1.5993   0.0024  -0.0427
 1QV  F01  F  F     0  -0.287   3.9269  -1.6330   0.1451
 1QV  F02  F  F     0  -0.284   4.2369   1.0150  -0.0423
 1QV  F03  F  F     0  -0.279   2.0713   2.6641  -0.1907
 1QV  F04  F  F     0  -0.276   1.4491  -2.7440   0.1952
 1QV  N01  N  N     0  -0.335  -0.8271  -1.0118   0.0407
 1QV  N02  N  NC2   0  -0.891  -3.7385  -0.4080   1.5077
 1QV  O01  O  OS    0  -0.641  -3.8169   1.2110  -0.4003
 1QV  O02  O  OS    0  -0.626  -3.7084  -1.2872  -0.8310
 1QV  S01  S  S     0   1.402  -3.3798  -0.1235  -0.0391
 1QV  S02  S  S2    0   0.375  -0.8779   1.5734  -0.1549
 1QV  H1   H  HNC2  0   0.442  -4.1240   0.3514   2.0522
 1QV  H2   H  HNC2  0   0.441  -4.0338  -1.3417   1.7570

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
 1QV  F02  C02  single    1.325  0.020  1.325
 1QV  F03  C03  single    1.327  0.020  1.327
 1QV  C02  C03  aromatic  1.375  0.020  1.375
 1QV  C02  C01  aromatic  1.398  0.020  1.398
 1QV  C03  C04  aromatic  1.383  0.020  1.383
 1QV  F01  C01  single    1.327  0.020  1.327
 1QV  C01  C06  aromatic  1.374  0.020  1.374
 1QV  C04  S02  aromatic  1.723  0.020  1.723
 1QV  C04  C05  aromatic  1.404  0.020  1.404
 1QV  S02  C07  aromatic  1.732  0.020  1.732
 1QV  C06  C05  aromatic  1.393  0.020  1.393
 1QV  C06  F04  single    1.324  0.020  1.324
 1QV  C05  N01  aromatic  1.366  0.020  1.366
 1QV  N01  C07  aromatic  1.277  0.020  1.277
 1QV  C07  S01  single    1.785  0.020  1.785
 1QV  N02  S01  single    1.613  0.020  1.613
 1QV  O01  S01  double    1.450  0.020  1.450
 1QV  S01  O02  double    1.445  0.020  1.445
 1QV  N02  H1   single    0.890  0.020  1.040
 1QV  N02  H2   single    0.890  0.020  1.040

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
 1QV  F01  C01  C06  120.42  3.000
 1QV  C06  C01  C02  120.92  3.000
 1QV  F01  C01  C02  118.66  3.000
 1QV  F02  C02  C03  120.48  3.000
 1QV  C03  C02  C01  120.72  3.000
 1QV  F02  C02  C01  118.80  3.000
 1QV  F03  C03  C04  120.66  3.000
 1QV  C04  C03  C02  118.59  3.000
 1QV  F03  C03  C02  120.76  3.000
 1QV  S02  C04  C05  110.01  3.000
 1QV  C05  C04  C03  121.23  3.000
 1QV  S02  C04  C03  128.76  3.000
 1QV  N01  C05  C06  125.77  3.000
 1QV  N01  C05  C04  114.76  3.000
 1QV  C06  C05  C04  119.46  3.000
 1QV  F04  C06  C05  120.52  3.000
 1QV  F04  C06  C01  120.40  3.000
 1QV  C05  C06  C01  119.08  3.000
 1QV  S02  C07  S01  118.65  3.000
 1QV  S01  C07  N01  123.16  3.000
 1QV  S02  C07  N01  118.19  3.000
 1QV  C07  N01  C05  109.69  3.000
 1QV  H2   N02  H1   116.73  3.000
 1QV  H2   N02  S01  117.68  3.000
 1QV  H1   N02  S01  117.96  3.000
 1QV  O02  S01  O01  122.41  3.000
 1QV  O02  S01  N02  109.44  3.000
 1QV  O01  S01  N02  109.52  3.000
 1QV  O02  S01  C07  106.41  3.000
 1QV  O01  S01  C07  103.61  3.000
 1QV  N02  S01  C07  103.66  3.000
 1QV  C07  S02  C04   87.34  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
 1QV  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 1QV  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 1QV  CONST_03  N01  C05  C06  C01  180.00   0.0  0
 1QV  CONST_04  S02  C04  C03  C02  180.00   0.0  0
 1QV  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 1QV  CONST_06  C05  C06  C01  C02    0.00   0.0  0
 1QV  CONST_07  C06  C01  C02  C03    0.00   0.0  0
 1QV  CONST_08  C07  S02  C04  C03  180.00   0.0  0
 1QV  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 1QV  CONST_10  N01  C05  C04  C03  180.00   0.0  0
 1QV  CONST_11  N01  C07  S02  C04    0.00   0.0  0
 1QV  CONST_12  C07  N01  C05  C04    0.00   0.0  0
 1QV  CONST_13  C07  S02  C04  C05    0.00   0.0  0
 1QV  CONST_14  S02  C07  N01  C05    0.00   0.0  0
 1QV  CONST_15  S02  C04  C05  C06  180.00   0.0  0
 1QV  CONST_16  C07  N01  C05  C06  180.00   0.0  0
 1QV  CONST_17  S02  C04  C05  N01    0.00   0.0  0
 1QV  CONST_18  F03  C03  C02  C01  180.00   0.0  0
 1QV  CONST_19  F04  C06  C01  C02  180.00   0.0  0
 1QV  CONST_20  F01  C01  C02  C03  180.00   0.0  0
 1QV  CONST_21  F02  C02  C03  C04  180.00   0.0  0
 1QV  CONST_22  S01  C07  S02  C04  180.00   0.0  0
 1QV  CONST_23  F04  C06  C05  C04  180.00   0.0  0
 1QV  CONST_24  F03  C03  C04  C05  180.00   0.0  0
 1QV  CONST_25  F01  C01  C06  C05  180.00   0.0  0
 1QV  CONST_26  S01  C07  N01  C05  180.00   0.0  0
 1QV  CONST_27  F02  C02  C01  C06  180.00   0.0  0
 1QV  CONST_28  S02  C04  C03  F03    0.00   0.0  0
 1QV  CONST_29  N01  C05  C06  F04    0.00   0.0  0
 1QV  Var_01    N02  S01  C07  N01   75.96  30.0  2
 1QV  Var_02    H1   N02  S01  C07  104.70  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
 1QV  plan-1  C01  0.020
 1QV  plan-1  C02  0.020
 1QV  plan-1  C03  0.020
 1QV  plan-1  C04  0.020
 1QV  plan-1  C05  0.020
 1QV  plan-1  C06  0.020
 1QV  plan-1  C07  0.020
 1QV  plan-1  F01  0.020
 1QV  plan-1  F02  0.020
 1QV  plan-1  F03  0.020
 1QV  plan-1  F04  0.020
 1QV  plan-1  N01  0.020
 1QV  plan-1  S01  0.020
 1QV  plan-1  S02  0.020

