# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 12:47:04 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  15  12  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.586   3.2045  -1.5463   0.0022
 0HO  CAI  C  C      0   0.415   2.9463  -0.3296   0.0204
 0HO  OAB  O  OC    -1  -0.585   3.7587   0.6129   0.0487
 0HO  CAJ  C  CR6    0  -0.107   1.4668   0.0538   0.0069
 0HO  CAE  C  CR16   0  -0.331   0.5067  -0.9151  -0.0171
 0HO  CAL  C  CR56   0   0.243  -0.8554  -0.5235  -0.0291
 0HO  NAG  N  N      0  -0.555  -1.9109  -1.3297  -0.0522
 0HO  SAH  S  S2     0   0.604  -3.2248  -0.3918  -0.0586
 0HO  NAF  N  N      0  -0.555  -2.5267   1.0657  -0.0320
 0HO  CAK  C  CR56   0   0.217  -1.2147   0.8672  -0.0174
 0HO  CAD  C  CR16   0  -0.272  -0.1978   1.8564   0.0075
 0HO  CAC  C  CR16   0  -0.281   1.0966   1.4383   0.0190
 0HO  H2   H  HCR6   0   0.263   0.7683  -1.9642  -0.0273
 0HO  H3   H  HCR6   0   0.269  -0.4578   2.9064   0.0168
 0HO  H4   H  HCR6   0   0.261   1.8907   2.1716   0.0380

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  deloc     1.244  0.020  1.244
 0HO  CAI  OAB  deloc     1.245  0.020  1.245
 0HO  CAI  CAJ  single    1.528  0.020  1.528
 0HO  CAC  CAJ  aromatic  1.433  0.020  1.433
 0HO  CAC  CAD  aromatic  1.360  0.020  1.360
 0HO  CAJ  CAE  aromatic  1.364  0.020  1.364
 0HO  CAD  CAK  aromatic  1.419  0.020  1.419
 0HO  CAE  CAL  aromatic  1.417  0.020  1.417
 0HO  CAK  CAL  aromatic  1.436  0.020  1.436
 0HO  CAK  NAF  aromatic  1.327  0.020  1.327
 0HO  CAL  NAG  aromatic  1.328  0.020  1.328
 0HO  NAF  SAH  aromatic  1.616  0.020  1.616
 0HO  NAG  SAH  aromatic  1.614  0.020  1.614
 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  116.24  3.000
 0HO  CAJ  CAI  OAA  116.50  3.000
 0HO  OAB  CAI  OAA  127.26  3.000
 0HO  CAC  CAJ  CAE  120.29  3.000
 0HO  CAE  CAJ  CAI  120.22  3.000
 0HO  CAC  CAJ  CAI  119.49  3.000
 0HO  H2   CAE  CAL  120.04  3.000
 0HO  H2   CAE  CAJ  121.26  3.000
 0HO  CAL  CAE  CAJ  118.71  3.000
 0HO  CAK  CAL  NAG  112.89  3.000
 0HO  NAG  CAL  CAE  126.59  3.000
 0HO  CAK  CAL  CAE  120.52  3.000
 0HO  SAH  NAG  CAL  107.11  3.000
 0HO  NAF  SAH  NAG   99.92  3.000
 0HO  CAK  NAF  SAH  107.00  3.000
 0HO  CAD  CAK  NAF  127.19  3.000
 0HO  NAF  CAK  CAL  113.08  3.000
 0HO  CAD  CAK  CAL  119.73  3.000
 0HO  H3   CAD  CAC  121.80  3.000
 0HO  H3   CAD  CAK  120.31  3.000
 0HO  CAC  CAD  CAK  117.89  3.000
 0HO  H4   CAC  CAD  119.38  3.000
 0HO  H4   CAC  CAJ  117.76  3.000
 0HO  CAD  CAC  CAJ  122.86  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  Var_01    CAC  CAJ  CAI  OAA  -179.65  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

