# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:29:18 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2,1,3-benzothiadiazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nsnc2c1
#
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
 0HO  0HO  '2,1,3-benzothiadiazole-5-carboxylic acid'  ligand  16  12  .  2022-03-08  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0HO
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
 0HO  OAA  O  O     0  -0.431   3.2531  -1.5412   0.0742
 0HO  CAI  C  C     0   0.551   2.9082  -0.3855   0.0409
 0HO  OAB  O  OH1   0  -0.590   3.7549   0.6305   0.0103
 0HO  CAJ  C  CR6   0  -0.094   1.4840   0.0488   0.0292
 0HO  CAE  C  CR16  0  -0.282   0.5286  -0.9276   0.0498
 0HO  CAL  C  CR56  0   0.241  -0.8284  -0.5312   0.0379
 0HO  NAG  N  N     0  -0.543  -1.8846  -1.3379   0.0532
 0HO  SAH  S  S2    0   0.640  -3.1912  -0.3986   0.0286
 0HO  NAF  N  N     0  -0.549  -2.4948   1.0564  -0.0018
 0HO  CAK  C  CR56  0   0.233  -1.1822   0.8575   0.0062
 0HO  CAD  C  CR16  0  -0.263  -0.1672   1.8469  -0.0138
 0HO  CAC  C  CR16  0  -0.261   1.1293   1.4366  -0.0026
 0HO  H1   H  HOH1  0   0.492   4.6680   0.3056   0.0168
 0HO  H2   H  HCR6  0   0.289   0.7844  -1.9779   0.0742
 0HO  H3   H  HCR6  0   0.285  -0.4256   2.8963  -0.0374
 0HO  H4   H  HCR6  0   0.282   1.9097   2.1834  -0.0177

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
 0HO  OAA  CAI  double    1.207  0.020  1.207
 0HO  CAI  OAB  single    1.323  0.020  1.323
 0HO  CAI  CAJ  single    1.489  0.020  1.489
 0HO  CAC  CAJ  aromatic  1.433  0.020  1.433
 0HO  CAC  CAD  aromatic  1.360  0.020  1.360
 0HO  CAJ  CAE  aromatic  1.366  0.020  1.366
 0HO  CAD  CAK  aromatic  1.418  0.020  1.418
 0HO  CAE  CAL  aromatic  1.414  0.020  1.414
 0HO  CAK  CAL  aromatic  1.433  0.020  1.433
 0HO  CAK  NAF  aromatic  1.328  0.020  1.328
 0HO  CAL  NAG  aromatic  1.329  0.020  1.329
 0HO  NAF  SAH  aromatic  1.613  0.020  1.613
 0HO  NAG  SAH  aromatic  1.609  0.020  1.609
 0HO  OAB  H1   single    0.850  0.020  0.980
 0HO  CAE  H2   single    0.930  0.020  1.080
 0HO  CAD  H3   single    0.930  0.020  1.080
 0HO  CAC  H4   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
 0HO  CAJ  CAI  OAB  112.83  3.000
 0HO  CAJ  CAI  OAA  123.57  3.000
 0HO  OAB  CAI  OAA  123.60  3.000
 0HO  H1   OAB  CAI  110.21  3.000
 0HO  CAC  CAJ  CAE  121.29  3.000
 0HO  CAE  CAJ  CAI  117.40  3.000
 0HO  CAC  CAJ  CAI  121.30  3.000
 0HO  H2   CAE  CAL  119.98  3.000
 0HO  H2   CAE  CAJ  121.94  3.000
 0HO  CAL  CAE  CAJ  118.08  3.000
 0HO  CAK  CAL  NAG  113.09  3.000
 0HO  NAG  CAL  CAE  126.33  3.000
 0HO  CAK  CAL  CAE  120.58  3.000
 0HO  SAH  NAG  CAL  106.90  3.000
 0HO  NAF  SAH  NAG  100.15  3.000
 0HO  CAK  NAF  SAH  106.95  3.000
 0HO  CAD  CAK  NAF  127.10  3.000
 0HO  NAF  CAK  CAL  112.91  3.000
 0HO  CAD  CAK  CAL  119.99  3.000
 0HO  H3   CAD  CAC  121.40  3.000
 0HO  H3   CAD  CAK  120.44  3.000
 0HO  CAC  CAD  CAK  118.16  3.000
 0HO  H4   CAC  CAD  118.69  3.000
 0HO  H4   CAC  CAJ  119.41  3.000
 0HO  CAD  CAC  CAJ  121.90  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
 0HO  CONST_01  CAK  CAD  CAC  CAJ    0.00   0.0  0
 0HO  CONST_02  CAK  CAL  CAE  CAJ    0.00   0.0  0
 0HO  CONST_03  NAG  CAL  CAE  CAJ  180.00   0.0  0
 0HO  CONST_04  CAD  CAC  CAJ  CAE    0.00   0.0  0
 0HO  CONST_05  CAD  CAK  CAL  CAE    0.00   0.0  0
 0HO  CONST_06  NAF  CAK  CAL  CAE  180.00   0.0  0
 0HO  CONST_07  SAH  NAG  CAL  CAE  180.00   0.0  0
 0HO  CONST_08  CAC  CAJ  CAE  CAL    0.00   0.0  0
 0HO  CONST_09  CAC  CAD  CAK  CAL    0.00   0.0  0
 0HO  CONST_10  SAH  NAF  CAK  CAL    0.00   0.0  0
 0HO  CONST_11  NAF  SAH  NAG  CAL    0.00   0.0  0
 0HO  CONST_12  CAD  CAK  CAL  NAG  180.00   0.0  0
 0HO  CONST_13  NAF  CAK  CAL  NAG    0.00   0.0  0
 0HO  CONST_14  CAK  NAF  SAH  NAG    0.00   0.0  0
 0HO  CONST_15  CAD  CAK  NAF  SAH  180.00   0.0  0
 0HO  CONST_16  CAK  CAL  NAG  SAH    0.00   0.0  0
 0HO  CONST_17  CAC  CAD  CAK  NAF  180.00   0.0  0
 0HO  CONST_18  CAD  CAC  CAJ  CAI  180.00   0.0  0
 0HO  CONST_19  CAL  CAE  CAJ  CAI  180.00   0.0  0
 0HO  CONST_20  H3   CAD  CAC  CAJ  180.00   0.0  0
 0HO  CONST_21  H4   CAC  CAJ  CAE  180.00   0.0  0
 0HO  CONST_22  H2   CAE  CAL  NAG    0.00   0.0  0
 0HO  CONST_23  H1   OAB  CAI  CAJ  180.00   0.0  0
 0HO  Var_01    CAC  CAJ  CAI  OAA  179.61  30.0  2

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
 0HO  plan-1  CAI  0.020
 0HO  plan-1  CAJ  0.020
 0HO  plan-1  CAE  0.020
 0HO  plan-1  CAL  0.020
 0HO  plan-1  NAG  0.020
 0HO  plan-1  SAH  0.020
 0HO  plan-1  NAF  0.020
 0HO  plan-1  CAK  0.020
 0HO  plan-1  CAD  0.020
 0HO  plan-1  CAC  0.020
 0HO  plan-1  H2   0.020
 0HO  plan-1  H3   0.020
 0HO  plan-1  H4   0.020
 0HO  plan-2  OAA  0.020
 0HO  plan-2  CAI  0.020
 0HO  plan-2  OAB  0.020
 0HO  plan-2  CAJ  0.020
 0HO  plan-2  H1   0.020

