# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 10:54:41 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2C(=O)N(O)C(=O)Nc2n1
#
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
 WBY  WBY  6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione  ligand  18  13  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WBY
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
 WBY  C10  C  CH3   0  -0.728  13.3214  -1.3891  -20.7321
 WBY  C02  C  CR6   0   0.578  13.6855  -3.1770  -25.6825
 WBY  C04  C  CR6   0   0.691  13.7033  -0.8860  -26.6969
 WBY  C06  C  CR56  0   0.636  13.5486  -1.1582  -24.3206
 WBY  C07  C  CR56  0  -0.462  13.5850  -2.5225  -24.4207
 WBY  C09  C  CR5   0   0.097  13.4230  -1.6073  -22.1969
 WBY  N03  N  NR6   0  -0.305  13.7291  -2.2698  -26.7339
 WBY  N05  N  NR16  0  -0.744  13.6065  -0.3743  -25.4286
 WBY  N11  N  N     0  -0.391  13.4567  -0.6472  -23.0745
 WBY  O12  O  O     0  -0.446  13.7587  -0.2056  -27.6927
 WBY  O13  O  OH1   0  -0.523  13.8089  -2.7857  -27.9911
 WBY  S08  S  S2    0   0.291  13.4997  -3.2085  -22.8488
 WBY  H1   H  HCH3  0   0.278  13.3262  -0.3231  -20.5193
 WBY  H2   H  HCH3  0   0.280  12.4019  -1.8216  -20.3380
 WBY  H3   H  HCH3  0   0.279  14.1551  -1.8565  -20.2083
 WBY  H4   H  HNR6  0   0.440  13.5816   0.6330  -25.3333
 WBY  H5   H  HOH1  0   0.483  13.9162  -3.7428  -27.8455
 WBY  O01  O  O     0  -0.454  13.7369  -4.3724  -25.9105

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
 WBY  O13  N03  single    1.361  0.020  1.361
 WBY  O12  C04  double    1.207  0.020  1.207
 WBY  N03  C04  single    1.385  0.020  1.385
 WBY  N03  C02  single    1.389  0.020  1.389
 WBY  C04  N05  single    1.371  0.020  1.371
 WBY  O01  C02  double    1.218  0.020  1.218
 WBY  C02  C07  single    1.425  0.020  1.425
 WBY  N05  C06  single    1.358  0.020  1.358
 WBY  C07  C06  aromatic  1.368  0.020  1.368
 WBY  C07  S08  aromatic  1.717  0.020  1.717
 WBY  C06  N11  aromatic  1.350  0.020  1.350
 WBY  N11  C09  aromatic  1.301  0.020  1.301
 WBY  S08  C09  aromatic  1.731  0.020  1.731
 WBY  C09  C10  single    1.484  0.020  1.484
 WBY  C10  H1   single    0.970  0.020  1.090
 WBY  C10  H2   single    0.970  0.020  1.090
 WBY  C10  H3   single    0.970  0.020  1.090
 WBY  N05  H4   single    0.860  0.020  1.020
 WBY  O13  H5   single    0.850  0.020  0.980

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
 WBY  H3   C10  H2   107.54  3.000
 WBY  H3   C10  H1   108.85  3.000
 WBY  H2   C10  H1   108.78  3.000
 WBY  H3   C10  C09  111.03  3.000
 WBY  H2   C10  C09  110.87  3.000
 WBY  H1   C10  C09  109.70  3.000
 WBY  O01  C02  N03  119.86  3.000
 WBY  O01  C02  C07  128.28  3.000
 WBY  N03  C02  C07  111.86  3.000
 WBY  O12  C04  N05  123.77  3.000
 WBY  N05  C04  N03  113.52  3.000
 WBY  O12  C04  N03  122.71  3.000
 WBY  N11  C06  N05  122.50  3.000
 WBY  N11  C06  C07  116.53  3.000
 WBY  N05  C06  C07  120.97  3.000
 WBY  S08  C07  C06  109.27  3.000
 WBY  S08  C07  C02  129.09  3.000
 WBY  C06  C07  C02  121.64  3.000
 WBY  S08  C09  N11  115.31  3.000
 WBY  S08  C09  C10  120.72  3.000
 WBY  N11  C09  C10  123.97  3.000
 WBY  O13  N03  C04  113.86  3.000
 WBY  C04  N03  C02  129.19  3.000
 WBY  O13  N03  C02  116.95  3.000
 WBY  H4   N05  C06  119.77  3.000
 WBY  H4   N05  C04  117.41  3.000
 WBY  C06  N05  C04  122.82  3.000
 WBY  C09  N11  C06  110.18  3.000
 WBY  H5   O13  N03  103.93  3.000
 WBY  C09  S08  C07   88.70  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
 WBY  CONST_01  C09  S08  C07  C06    0.00   0.0  0
 WBY  CONST_02  S08  C09  N11  C06    0.00   0.0  0
 WBY  CONST_03  C09  N11  C06  C07    0.00   0.0  0
 WBY  CONST_04  N11  C09  S08  C07    0.00   0.0  0
 WBY  CONST_05  S08  C07  C06  N11    0.00   0.0  0
 WBY  CONST_06  N05  C04  N03  C02    0.00   0.0  0
 WBY  CONST_07  C07  C02  N03  C04    0.00   0.0  0
 WBY  CONST_08  N03  C04  N05  C06    0.00   0.0  0
 WBY  CONST_09  C06  N11  C09  C10  180.00   0.0  0
 WBY  CONST_10  C07  S08  C09  C10  180.00   0.0  0
 WBY  CONST_11  O12  C04  N03  C02  180.00   0.0  0
 WBY  CONST_12  O01  C02  N03  C04  180.00   0.0  0
 WBY  CONST_13  O12  C04  N05  C06  180.00   0.0  0
 WBY  CONST_14  O13  N03  C02  C07  180.00   0.0  0
 WBY  CONST_15  O13  N03  C04  N05  180.00   0.0  0
 WBY  CONST_16  H4   N05  C04  N03  180.00   0.0  0
 WBY  CONST_17  O13  N03  C02  O01    0.00   0.0  0
 WBY  CONST_18  O13  N03  C04  O12    0.00   0.0  0
 WBY  Var_01    H1   C10  C09  N11   -2.53  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
 WBY  plan-1  C10  0.020
 WBY  plan-1  C02  0.020
 WBY  plan-1  C04  0.020
 WBY  plan-1  C06  0.020
 WBY  plan-1  C07  0.020
 WBY  plan-1  C09  0.020
 WBY  plan-1  N03  0.020
 WBY  plan-1  N05  0.020
 WBY  plan-1  N11  0.020
 WBY  plan-1  O12  0.020
 WBY  plan-1  O13  0.020
 WBY  plan-1  S08  0.020
 WBY  plan-1  H4   0.020
 WBY  plan-1  O01  0.020

