# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:26:32 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-(1,2,3-thiadiazol-4-yl)pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1cc(nn1)c2ccncc2
#
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
 9DY  9DY  4-(1,2,3-thiadiazol-4-yl)pyridine  ligand  16  11  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9DY
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
 9DY  C3   C  CR5   0   0.350  -7.1796  27.2889  50.5696
 9DY  C5   C  CR15  0  -0.569  -8.2718  26.7576  49.9352
 9DY  C6   C  CR6   0   0.166  -6.7413  27.0556  51.9478
 9DY  C8   C  CR16  0  -0.055  -6.9181  25.9588  54.0675
 9DY  C11  C  CR16  0  -0.350  -5.6621  27.7548  52.4838
 9DY  C9   C  CR16  0  -0.055  -5.2831  27.5027  53.7923
 9DY  N7   N  N     0  -0.401  -5.8901  26.6242  54.5814
 9DY  C10  C  CR16  0  -0.395  -7.3787  26.1323  52.7731
 9DY  S4   S  S2    0   0.457  -8.3159  27.3537  48.3648
 9DY  N1   N  N     0  -0.316  -6.9218  28.2644  48.5944
 9DY  N2   N  N     0  -0.241  -6.4655  28.1255  49.7638
 9DY  H2   H  HCR5  0   0.332  -9.0123  26.0754  50.3231
 9DY  H3   H  HCR6  0   0.268  -7.4072  25.2427  54.7183
 9DY  H4   H  HCR6  0   0.273  -5.1218  28.4856  51.8990
 9DY  H5   H  HCR6  0   0.267  -4.4443  28.0409  54.2195
 9DY  H6   H  HCR6  0   0.270  -8.2198  25.5453  52.4302

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
 9DY  C3   C5   aromatic  1.370  0.020  1.370
 9DY  C3   C6   single    1.465  0.020  1.465
 9DY  C3   N2   aromatic  1.363  0.020  1.363
 9DY  C5   S4   aromatic  1.680  0.020  1.680
 9DY  C6   C11  aromatic  1.393  0.020  1.393
 9DY  C6   C10  aromatic  1.393  0.020  1.393
 9DY  C8   N7   aromatic  1.328  0.020  1.328
 9DY  C8   C10  aromatic  1.385  0.020  1.385
 9DY  C11  C9   aromatic  1.385  0.020  1.385
 9DY  C9   N7   aromatic  1.328  0.020  1.328
 9DY  S4   N1   aromatic  1.681  0.020  1.681
 9DY  N1   N2   aromatic  1.263  0.020  1.263
 9DY  C5   H2   single    0.930  0.020  1.080
 9DY  C8   H3   single    0.930  0.020  1.080
 9DY  C11  H4   single    0.930  0.020  1.080
 9DY  C9   H5   single    0.930  0.020  1.080
 9DY  C10  H6   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
 9DY  N2   C3   C6   119.80  3.000
 9DY  N2   C3   C5   112.44  3.000
 9DY  C6   C3   C5   127.76  3.000
 9DY  H2   C5   S4   122.84  3.000
 9DY  H2   C5   C3   128.73  3.000
 9DY  S4   C5   C3   108.43  3.000
 9DY  C10  C6   C11  117.34  3.000
 9DY  C10  C6   C3   121.74  3.000
 9DY  C11  C6   C3   120.92  3.000
 9DY  H3   C8   C10  119.59  3.000
 9DY  H3   C8   N7   116.61  3.000
 9DY  C10  C8   N7   123.81  3.000
 9DY  H4   C11  C9   119.83  3.000
 9DY  H4   C11  C6   121.23  3.000
 9DY  C9   C11  C6   118.94  3.000
 9DY  H5   C9   N7   116.60  3.000
 9DY  H5   C9   C11  119.57  3.000
 9DY  N7   C9   C11  123.83  3.000
 9DY  C9   N7   C8   117.09  3.000
 9DY  H6   C10  C8   119.15  3.000
 9DY  H6   C10  C6   121.86  3.000
 9DY  C8   C10  C6   118.99  3.000
 9DY  N1   S4   C5    92.45  3.000
 9DY  N2   N1   S4   111.50  3.000
 9DY  N1   N2   C3   115.18  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
 9DY  CONST_01  N1   S4   C5   C3     0.00  0.0  0
 9DY  CONST_02  C9   C11  C6   C3   180.00  0.0  0
 9DY  CONST_03  C8   C10  C6   C3   180.00  0.0  0
 9DY  CONST_04  S4   N1   N2   C3     0.00  0.0  0
 9DY  CONST_05  C11  C6   C3   C5   180.00  0.0  0
 9DY  CONST_06  C10  C6   C3   C5     0.00  0.0  0
 9DY  CONST_07  N1   N2   C3   C5     0.00  0.0  0
 9DY  CONST_08  N2   N1   S4   C5     0.00  0.0  0
 9DY  CONST_09  S4   C5   C3   C6   180.00  0.0  0
 9DY  CONST_10  N1   N2   C3   C6   180.00  0.0  0
 9DY  CONST_11  N7   C9   C11  C6     0.00  0.0  0
 9DY  CONST_12  N7   C8   C10  C6     0.00  0.0  0
 9DY  CONST_13  C11  C9   N7   C8     0.00  0.0  0
 9DY  CONST_14  C11  C6   C10  C8     0.00  0.0  0
 9DY  CONST_15  N2   C3   C6   C11    0.00  0.0  0
 9DY  CONST_16  C10  C6   C11  C9     0.00  0.0  0
 9DY  CONST_17  C10  C8   N7   C9     0.00  0.0  0
 9DY  CONST_18  N2   C3   C6   C10  180.00  0.0  0
 9DY  CONST_19  N2   C3   C5   S4     0.00  0.0  0
 9DY  CONST_20  H4   C11  C6   C3     0.00  0.0  0
 9DY  CONST_21  H6   C10  C6   C3     0.00  0.0  0
 9DY  CONST_22  H2   C5   C3   C6     0.00  0.0  0
 9DY  CONST_23  H5   C9   C11  C6   180.00  0.0  0
 9DY  CONST_24  H3   C8   C10  C6   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
 9DY  plan-1  C3   0.020
 9DY  plan-1  C5   0.020
 9DY  plan-1  C6   0.020
 9DY  plan-1  S4   0.020
 9DY  plan-1  N1   0.020
 9DY  plan-1  N2   0.020
 9DY  plan-1  H2   0.020
 9DY  plan-2  C3   0.020
 9DY  plan-2  C6   0.020
 9DY  plan-2  C8   0.020
 9DY  plan-2  C11  0.020
 9DY  plan-2  C9   0.020
 9DY  plan-2  N7   0.020
 9DY  plan-2  C10  0.020
 9DY  plan-2  H3   0.020
 9DY  plan-2  H4   0.020
 9DY  plan-2  H5   0.020
 9DY  plan-2  H6   0.020

