# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:36:58 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2NC(=O)N[S](=O)(=O)c2c1
#
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
 Q71  Q71  7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione  ligand  19  14  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q71
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
 Q71  C01   C  CR6   0   0.535  -2.7424  -0.0376   0.2056
 Q71  C02   C  CR16  0  -0.388  -2.6139  -1.4085   0.0509
 Q71  C03   C  CR16  0  -0.299  -1.3600  -1.9636  -0.1159
 Q71  C04   C  CR66  0   0.474  -0.2282  -1.1512  -0.1462
 Q71  C05   C  CR66  0  -0.253  -0.4047   0.2218  -0.0159
 Q71  C06   C  CR16  0  -0.407  -1.6515   0.8002   0.1749
 Q71  C08   C  CR6   0   0.674   2.2146  -1.1389   0.1014
 Q71  F14   F  F     0  -0.304  -3.9601   0.4856   0.3854
 Q71  N07   N  NR16  0  -0.753   1.0348  -1.7059  -0.2847
 Q71  N09   N  NR16  0  -0.801   2.1229   0.2008   0.4525
 Q71  O11   O  O     0  -0.451   3.2531  -1.7535   0.1747
 Q71  S10   S  S     0   1.394   1.0046   1.2327  -0.2371
 Q71  H021  H  HCR6  0   0.305  -3.4886  -2.0443   0.0753
 Q71  H031  H  HCR6  0   0.304  -1.2561  -3.0364  -0.2112
 Q71  H061  H  HCR6  0   0.314  -1.7680   1.8704   0.2877
 Q71  H071  H  HNR6  0   0.436   1.0846  -2.6934  -0.4936
 Q71  H1    H  HNR6  0   0.458   2.9902   0.6394   0.7497
 Q71  O12   O  OS    0  -0.615   1.2598   1.3685  -1.6571
 Q71  O13   O  OS    0  -0.624   0.9451   2.4234   0.5831

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
 Q71  C03  C02   aromatic  1.381  0.020  1.381
 Q71  C03  C04   aromatic  1.394  0.020  1.394
 Q71  O11  C08   double    1.209  0.020  1.209
 Q71  N07  C04   single    1.386  0.020  1.386
 Q71  N07  C08   single    1.365  0.020  1.365
 Q71  C02  C01   aromatic  1.386  0.020  1.386
 Q71  C04  C05   aromatic  1.390  0.020  1.390
 Q71  C08  N09   single    1.388  0.020  1.388
 Q71  C01  F14   single    1.337  0.020  1.337
 Q71  C01  C06   aromatic  1.376  0.020  1.376
 Q71  C05  C06   aromatic  1.388  0.020  1.388
 Q71  C05  S10   single    1.748  0.020  1.748
 Q71  N09  S10   single    1.671  0.020  1.671
 Q71  S10  O13   double    1.447  0.020  1.447
 Q71  S10  O12   double    1.449  0.020  1.449
 Q71  C02  H021  single    0.930  0.020  1.080
 Q71  C03  H031  single    0.930  0.020  1.080
 Q71  C06  H061  single    0.930  0.020  1.080
 Q71  N07  H071  single    0.860  0.020  1.020
 Q71  N09  H1    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
 Q71  F14   C01  C06  119.12  3.000
 Q71  C06   C01  C02  121.77  3.000
 Q71  F14   C01  C02  119.11  3.000
 Q71  H021  C02  C03  120.04  3.000
 Q71  H021  C02  C01  120.27  3.000
 Q71  C03   C02  C01  119.68  3.000
 Q71  H031  C03  C04  119.88  3.000
 Q71  H031  C03  C02  119.75  3.000
 Q71  C04   C03  C02  120.37  3.000
 Q71  N07   C04  C05  121.34  3.000
 Q71  C05   C04  C03  118.07  3.000
 Q71  N07   C04  C03  120.59  3.000
 Q71  S10   C05  C06  120.04  3.000
 Q71  S10   C05  C04  117.18  3.000
 Q71  C06   C05  C04  122.59  3.000
 Q71  H061  C06  C05  121.55  3.000
 Q71  H061  C06  C01  120.96  3.000
 Q71  C05   C06  C01  117.49  3.000
 Q71  O11   C08  N09  122.14  3.000
 Q71  N09   C08  N07  114.55  3.000
 Q71  O11   C08  N07  123.27  3.000
 Q71  H071  N07  C08  114.95  3.000
 Q71  H071  N07  C04  117.16  3.000
 Q71  C08   N07  C04  126.37  3.000
 Q71  H1    N09  S10  115.17  3.000
 Q71  H1    N09  C08  115.73  3.000
 Q71  S10   N09  C08  122.41  3.000
 Q71  O13   S10  O12  119.04  3.000
 Q71  O12   S10  N09  110.16  3.000
 Q71  O13   S10  N09  107.57  3.000
 Q71  O12   S10  C05  108.67  3.000
 Q71  O13   S10  C05  111.77  3.000
 Q71  N09   S10  C05   97.48  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
 Q71  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 Q71  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 Q71  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 Q71  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 Q71  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 Q71  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 Q71  CONST_07  N09   C08  N07  C04     0.00   0.0  0
 Q71  CONST_09  F14   C01  C02  C03   180.00   0.0  0
 Q71  CONST_10  F14   C01  C06  C05   180.00   0.0  0
 Q71  CONST_11  O11   C08  N07  C04   180.00   0.0  0
 Q71  CONST_13  H031  C03  C02  C01   180.00   0.0  0
 Q71  CONST_14  H061  C06  C01  C02   180.00   0.0  0
 Q71  CONST_15  H021  C02  C03  C04   180.00   0.0  0
 Q71  CONST_16  H1    N09  C08  N07   180.00   0.0  0
 Q71  CONST_17  H071  N07  C08  N09   180.00   0.0  0
 Q71  Var_01    O13   S10  C05  C04  -148.11  30.0  1

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
 Q71  plan-1  C01   0.020
 Q71  plan-1  C02   0.020
 Q71  plan-1  C03   0.020
 Q71  plan-1  C04   0.020
 Q71  plan-1  C05   0.020
 Q71  plan-1  C06   0.020
 Q71  plan-1  C08   0.020
 Q71  plan-1  F14   0.020
 Q71  plan-1  N07   0.020
 Q71  plan-1  N09   0.020
 Q71  plan-1  O11   0.020
 Q71  plan-1  S10   0.020
 Q71  plan-1  H021  0.020
 Q71  plan-1  H031  0.020
 Q71  plan-1  H061  0.020
 Q71  plan-1  H071  0.020
 Q71  plan-1  H1    0.020

