# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:13:24 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: 5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)C2=NC(=O)SC2=N1
#
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
 QBK  QBK  5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione  ligand  14  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QBK
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
 QBK  C5   C  CR6   0   0.476  -72.6335   9.7507  21.9221
 QBK  C7   C  CR5   0   0.340  -75.9859   8.2440  21.9689
 QBK  C8   C  CR6   0   0.610  -73.2388  11.8524  22.6601
 QBK  N12  N  NH2   0  -0.749  -72.9111  13.0796  22.9914
 QBK  C1   C  CR56  0   0.083  -75.0052  10.4526  22.4979
 QBK  C2   C  CR56  0   0.148  -74.0891   9.3871  22.0335
 QBK  S3   S  S2    0   0.185  -76.6190   9.8391  22.5528
 QBK  N4   N  N     0  -0.412  -74.6184  11.6194  22.7967
 QBK  N6   N  N     0  -0.344  -74.5862   8.2563  21.7617
 QBK  N9   N  N     0  -0.503  -72.3103  11.0137  22.2602
 QBK  O10  O  O     0  -0.406  -71.8391   8.9166  21.5430
 QBK  O11  O  O     0  -0.297  -76.6818   7.3019  21.7849
 QBK  H1   H  HNH2  0   0.433  -71.9508  13.3834  22.9482
 QBK  H2   H  HNH2  0   0.435  -73.6115  13.7350  23.2997

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
 QBK  O10  C5   double  1.213  0.020  1.213
 QBK  N6   C7   single  1.415  0.020  1.415
 QBK  N6   C2   double  1.265  0.020  1.265
 QBK  O11  C7   double  1.186  0.020  1.186
 QBK  C7   S3   single  1.813  0.020  1.813
 QBK  C5   C2   single  1.504  0.020  1.504
 QBK  C5   N9   single  1.347  0.020  1.347
 QBK  C2   C1   single  1.480  0.020  1.480
 QBK  N9   C8   double  1.314  0.020  1.314
 QBK  C1   S3   single  1.727  0.020  1.727
 QBK  C1   N4   double  1.265  0.020  1.265
 QBK  C8   N4   single  1.406  0.020  1.406
 QBK  C8   N12  single  1.313  0.020  1.313
 QBK  N12  H1   single  0.860  0.020  1.020
 QBK  N12  H2   single  0.860  0.020  1.020

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
 QBK  O10  C5   N9   124.49  3.000
 QBK  N9   C5   C2   116.12  3.000
 QBK  O10  C5   C2   119.39  3.000
 QBK  O11  C7   N6   124.38  3.000
 QBK  O11  C7   S3   122.97  3.000
 QBK  N6   C7   S3   112.64  3.000
 QBK  N9   C8   N4   128.12  3.000
 QBK  N4   C8   N12  112.05  3.000
 QBK  N9   C8   N12  119.83  3.000
 QBK  H2   N12  H1   118.63  3.000
 QBK  H2   N12  C8   120.79  3.000
 QBK  H1   N12  C8   120.57  3.000
 QBK  N4   C1   S3   127.28  3.000
 QBK  N4   C1   C2   123.29  3.000
 QBK  S3   C1   C2   109.42  3.000
 QBK  N6   C2   C1   117.89  3.000
 QBK  C1   C2   C5   116.62  3.000
 QBK  N6   C2   C5   125.48  3.000
 QBK  C1   S3   C7    88.63  3.000
 QBK  C1   N4   C8   115.47  3.000
 QBK  C2   N6   C7   111.41  3.000
 QBK  C8   N9   C5   120.37  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
 QBK  CONST_01  N4   C8   N9  C5      0.00  0.0  0
 QBK  CONST_02  N9   C8   N4  C1      0.00  0.0  0
 QBK  CONST_03  N12  C8   N9  C5    180.00  0.0  0
 QBK  CONST_04  C1   N4   C8  N12   180.00  0.0  0
 QBK  CONST_05  H1   N12  C8  N4    180.00  0.0  0
 QBK  CONST_06  H2   N12  C8  N4      0.00  0.0  0
 QBK  Var_01    C7   N6   C2  C5   -179.85  0.0  0
 QBK  Var_02    C1   C2   N6  C7     -0.02  0.0  0
 QBK  Var_03    C2   C1   N4  C8     -0.01  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
 QBK  plan-1  C5   0.020
 QBK  plan-1  C7   0.020
 QBK  plan-1  C8   0.020
 QBK  plan-1  N12  0.020
 QBK  plan-1  C1   0.020
 QBK  plan-1  C2   0.020
 QBK  plan-1  S3   0.020
 QBK  plan-1  N4   0.020
 QBK  plan-1  N6   0.020
 QBK  plan-1  N9   0.020
 QBK  plan-1  O10  0.020
 QBK  plan-1  O11  0.020
 QBK  plan-1  H1   0.020
 QBK  plan-1  H2   0.020

