# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:53:34 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc2c1NC(=O)N[S]2(=O)=O
#
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
 Q7A  Q7A  5-chloro-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_Q7A
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
 Q7A  O11   O   O     0  -0.443  -1.1830  -3.0815  -0.2400
 Q7A  O12   O   OS    0  -0.614  -2.2169   0.4164   1.6572
 Q7A  O13   O   OS    0  -0.622  -2.8202   1.4063  -0.5560
 Q7A  C01   C   CR16  0  -0.268   1.4602   2.5942  -0.1874
 Q7A  C02   C   CR16  0  -0.201   2.4010   1.5832  -0.0446
 Q7A  C03   C   CR6   0  -0.121   2.0019   0.2677   0.1072
 Q7A  C04   C   CR66  0   0.572   0.6476  -0.0738   0.1343
 Q7A  C05   C   CR66  0  -0.268  -0.2695   0.9683   0.0183
 Q7A  C06   C   CR16  0  -0.246   0.1121   2.2887  -0.1559
 Q7A  C08   C   CR6   0   0.679  -0.9721  -1.8959  -0.1492
 Q7A  N07   N   NR16  0  -0.755   0.2329  -1.3852   0.2547
 Q7A  N09   N   NR16  0  -0.798  -1.9172  -0.9428  -0.4899
 Q7A  S10   S   S     0   1.393  -1.9569   0.5610   0.2393
 Q7A  H011  H   HCR6  0   0.288   1.7841   3.6163  -0.3201
 Q7A  H021  H   HCR6  0   0.301   3.4565   1.8171  -0.0661
 Q7A  H061  H   HCR6  0   0.299  -0.6321   3.0668  -0.2564
 Q7A  H071  H   HNR6  0   0.427   0.9334  -2.0814   0.4720
 Q7A  H1    H   HNR6  0   0.459  -2.8153  -1.3009  -0.8035
 Q7A  CL14  CL  CL    0  -0.082   3.1905  -0.9757   0.2510

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
 Q7A  CL14  C03   single    1.726  0.020  1.726
 Q7A  C03   C02   aromatic  1.383  0.020  1.383
 Q7A  C03   C04   aromatic  1.397  0.020  1.397
 Q7A  N07   C04   single    1.381  0.020  1.381
 Q7A  N07   C08   single    1.370  0.020  1.370
 Q7A  O11   C08   double    1.208  0.020  1.208
 Q7A  C02   C01   aromatic  1.388  0.020  1.388
 Q7A  C04   C05   aromatic  1.393  0.020  1.393
 Q7A  C08   N09   single    1.385  0.020  1.385
 Q7A  C01   C06   aromatic  1.383  0.020  1.383
 Q7A  C05   C06   aromatic  1.385  0.020  1.385
 Q7A  C05   S10   single    1.750  0.020  1.750
 Q7A  N09   S10   single    1.672  0.020  1.672
 Q7A  S10   O13   double    1.447  0.020  1.447
 Q7A  S10   O12   double    1.449  0.020  1.449
 Q7A  C01   H011  single    0.930  0.020  1.080
 Q7A  C02   H021  single    0.930  0.020  1.080
 Q7A  C06   H061  single    0.930  0.020  1.080
 Q7A  N07   H071  single    0.860  0.020  1.020
 Q7A  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
 Q7A  H011  C01  C06  120.28  3.000
 Q7A  H011  C01  C02  119.89  3.000
 Q7A  C06   C01  C02  119.83  3.000
 Q7A  H021  C02  C03  119.31  3.000
 Q7A  H021  C02  C01  120.12  3.000
 Q7A  C03   C02  C01  120.56  3.000
 Q7A  CL14  C03  C04  119.33  3.000
 Q7A  C04   C03  C02  120.95  3.000
 Q7A  CL14  C03  C02  119.71  3.000
 Q7A  N07   C04  C05  121.34  3.000
 Q7A  C05   C04  C03  116.99  3.000
 Q7A  N07   C04  C03  121.67  3.000
 Q7A  S10   C05  C06  120.22  3.000
 Q7A  S10   C05  C04  116.75  3.000
 Q7A  C06   C05  C04  122.83  3.000
 Q7A  H061  C06  C05  120.52  3.000
 Q7A  H061  C06  C01  120.66  3.000
 Q7A  C05   C06  C01  118.82  3.000
 Q7A  N09   C08  N07  114.61  3.000
 Q7A  N09   C08  O11  122.55  3.000
 Q7A  N07   C08  O11  122.81  3.000
 Q7A  H071  N07  C08  114.59  3.000
 Q7A  H071  N07  C04  117.68  3.000
 Q7A  C08   N07  C04  126.35  3.000
 Q7A  H1    N09  S10  115.50  3.000
 Q7A  H1    N09  C08  115.88  3.000
 Q7A  S10   N09  C08  121.87  3.000
 Q7A  N09   S10  C05   97.55  3.000
 Q7A  N09   S10  O13  107.46  3.000
 Q7A  C05   S10  O13  111.72  3.000
 Q7A  O13   S10  O12  119.30  3.000
 Q7A  N09   S10  O12  109.96  3.000
 Q7A  C05   S10  O12  108.66  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
 Q7A  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 Q7A  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 Q7A  CONST_03  C05   C04  C03  C02    0.00   0.0  0
 Q7A  CONST_04  C05   C06  C01  C02    0.00   0.0  0
 Q7A  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 Q7A  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 Q7A  CONST_07  N09   C08  N07  C04    0.00   0.0  0
 Q7A  CONST_09  CL14  C03  C02  C01  180.00   0.0  0
 Q7A  CONST_10  CL14  C03  C04  C05  180.00   0.0  0
 Q7A  CONST_11  CL14  C03  C04  N07    0.00   0.0  0
 Q7A  CONST_12  C04   N07  C08  O11  180.00   0.0  0
 Q7A  CONST_14  H061  C06  C01  C02  180.00   0.0  0
 Q7A  CONST_15  H011  C01  C02  C03  180.00   0.0  0
 Q7A  CONST_16  H021  C02  C03  C04  180.00   0.0  0
 Q7A  CONST_17  H1    N09  C08  N07  180.00   0.0  0
 Q7A  CONST_18  H071  N07  C08  N09  180.00   0.0  0
 Q7A  Var_01    C04   C05  S10  O12   77.58  30.0  1
 Q7A  Var_02    C08   N09  S10  O12  -62.61  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
 Q7A  plan-1  O11   0.020
 Q7A  plan-1  C01   0.020
 Q7A  plan-1  C02   0.020
 Q7A  plan-1  C03   0.020
 Q7A  plan-1  C04   0.020
 Q7A  plan-1  C05   0.020
 Q7A  plan-1  C06   0.020
 Q7A  plan-1  C08   0.020
 Q7A  plan-1  N07   0.020
 Q7A  plan-1  N09   0.020
 Q7A  plan-1  S10   0.020
 Q7A  plan-1  H011  0.020
 Q7A  plan-1  H021  0.020
 Q7A  plan-1  H061  0.020
 Q7A  plan-1  H071  0.020
 Q7A  plan-1  H1    0.020
 Q7A  plan-1  CL14  0.020

