# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:25:46 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2,1,3-benzothiadiazol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2nsnc12
#
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
 BTE  BTE  2,1,3-benzothiadiazol-4-amine  ligand  15  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTE
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
 BTE  N10  N  NH2   0  -0.842  -1.7694   2.1662   0.1579
 BTE  C1   C  CR6   0   0.308  -1.4655   0.8432   0.0617
 BTE  C6   C  CR16  0  -0.363  -2.3913  -0.1742   0.0334
 BTE  C5   C  CR16  0  -0.250  -2.0063  -1.5401  -0.0099
 BTE  C4   C  CR16  0  -0.327  -0.7071  -1.9584  -0.0332
 BTE  C3   C  CR56  0   0.240   0.2847  -0.9473  -0.0120
 BTE  N9   N  N     0  -0.566   1.6029  -1.1109  -0.0344
 BTE  S8   S  S2    0   0.606   2.2778   0.3578   0.0021
 BTE  N7   N  N     0  -0.541   0.9436   1.2662   0.0497
 BTE  C2   C  CR56  0   0.160  -0.0892   0.4400   0.0367
 BTE  H1   H  HNH2  0   0.392  -1.0680   2.8235  -0.1415
 BTE  H2   H  HNH2  0   0.393  -2.7088   2.4410  -0.0775
 BTE  H3   H  HCR6  0   0.264  -3.4471   0.0661   0.0456
 BTE  H4   H  HCR6  0   0.266  -2.7970  -2.2792  -0.0294
 BTE  H5   H  HCR6  0   0.262  -0.4362  -3.0038  -0.0692

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
 BTE  N10  C1  single    1.361  0.020  1.361
 BTE  N7   S8  aromatic  1.615  0.020  1.615
 BTE  N7   C2  aromatic  1.323  0.020  1.323
 BTE  S8   N9  aromatic  1.617  0.020  1.617
 BTE  C1   C2  aromatic  1.434  0.020  1.434
 BTE  C1   C6  aromatic  1.376  0.020  1.376
 BTE  C2   C3  aromatic  1.438  0.020  1.438
 BTE  C6   C5  aromatic  1.420  0.020  1.420
 BTE  N9   C3  aromatic  1.328  0.020  1.328
 BTE  C3   C4  aromatic  1.416  0.020  1.416
 BTE  C5   C4  aromatic  1.365  0.020  1.365
 BTE  N10  H1  single    0.890  0.020  1.040
 BTE  N10  H2  single    0.890  0.020  1.040
 BTE  C6   H3  single    0.930  0.020  1.080
 BTE  C5   H4  single    0.930  0.020  1.080
 BTE  C4   H5  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
 BTE  H2  N10  H1   113.73  3.000
 BTE  H2  N10  C1   117.21  3.000
 BTE  H1  N10  C1   117.26  3.000
 BTE  C2  C1   C6   115.94  3.000
 BTE  C6  C1   N10  124.76  3.000
 BTE  C2  C1   N10  119.26  3.000
 BTE  H3  C6   C5   118.57  3.000
 BTE  H3  C6   C1   119.45  3.000
 BTE  C5  C6   C1   121.98  3.000
 BTE  H4  C5   C4   119.06  3.000
 BTE  H4  C5   C6   117.35  3.000
 BTE  C4  C5   C6   123.60  3.000
 BTE  H5  C4   C3   121.04  3.000
 BTE  H5  C4   C5   122.38  3.000
 BTE  C3  C4   C5   116.58  3.000
 BTE  C2  C3   N9   112.18  3.000
 BTE  N9  C3   C4   127.34  3.000
 BTE  C2  C3   C4   120.48  3.000
 BTE  S8  N9   C3   107.57  3.000
 BTE  N7  S8   N9    99.60  3.000
 BTE  C2  N7   S8   107.07  3.000
 BTE  N7  C2   C3   113.58  3.000
 BTE  C3  C2   C1   121.43  3.000
 BTE  N7  C2   C1   124.99  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
 BTE  CONST_01  S8  N7  C2  C1   180.00  0.0  0
 BTE  CONST_02  N9  C3  C2  C1   180.00  0.0  0
 BTE  CONST_03  C4  C3  C2  C1     0.00  0.0  0
 BTE  CONST_04  C4  C5  C6  C1     0.00  0.0  0
 BTE  CONST_05  N7  C2  C1  C6   180.00  0.0  0
 BTE  CONST_06  C3  C2  C1  C6     0.00  0.0  0
 BTE  CONST_07  C3  C4  C5  C6     0.00  0.0  0
 BTE  CONST_08  C2  C1  C6  C5     0.00  0.0  0
 BTE  CONST_09  C2  C3  C4  C5     0.00  0.0  0
 BTE  CONST_10  N9  C3  C4  C5   180.00  0.0  0
 BTE  CONST_11  N7  C2  C3  C4   180.00  0.0  0
 BTE  CONST_12  S8  N9  C3  C4   180.00  0.0  0
 BTE  CONST_13  S8  N7  C2  C3     0.00  0.0  0
 BTE  CONST_14  N7  S8  N9  C3     0.00  0.0  0
 BTE  CONST_15  C2  N7  S8  N9     0.00  0.0  0
 BTE  CONST_16  N7  C2  C3  N9     0.00  0.0  0
 BTE  CONST_17  C2  C3  N9  S8     0.00  0.0  0
 BTE  CONST_18  N7  C2  C1  N10    0.00  0.0  0
 BTE  CONST_19  C3  C2  C1  N10  180.00  0.0  0
 BTE  CONST_20  C5  C6  C1  N10  180.00  0.0  0
 BTE  CONST_21  H4  C5  C6  C1   180.00  0.0  0
 BTE  CONST_22  H5  C4  C5  C6   180.00  0.0  0
 BTE  CONST_23  H3  C6  C5  C4   180.00  0.0  0

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
 BTE  plan-1  N10  0.020
 BTE  plan-1  C1   0.020
 BTE  plan-1  C6   0.020
 BTE  plan-1  C5   0.020
 BTE  plan-1  C4   0.020
 BTE  plan-1  C3   0.020
 BTE  plan-1  N9   0.020
 BTE  plan-1  S8   0.020
 BTE  plan-1  N7   0.020
 BTE  plan-1  C2   0.020
 BTE  plan-1  H3   0.020
 BTE  plan-1  H4   0.020
 BTE  plan-1  H5   0.020
 BTE  plan-2  N10  0.020
 BTE  plan-2  C1   0.020
 BTE  plan-2  H1   0.020
 BTE  plan-2  H2   0.020

