# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:38:57 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nsnc1O
#
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
 GBD  GBD  '4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid'  ligand  10  9  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GBD
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
 GBD  O13  O  OC    -1  -0.744   1.2344  -0.0366   2.3266
 GBD  C1   C  C      0   0.355   0.1811  -0.1122   1.7020
 GBD  O11  O  O      0  -0.369  -0.9882  -0.2429   2.1693
 GBD  C3   C  CR5    0  -0.024   0.2021  -0.0477   0.1955
 GBD  N2   N  N      0  -0.479   1.2650   0.0919  -0.5412
 GBD  S1   S  S2     0   0.620   0.7921   0.1180  -2.1110
 GBD  C4   C  CR5    0   0.363  -1.0144  -0.1334  -0.5811
 GBD  O4   O  OH1    0  -0.637  -2.1973  -0.2714  -0.0262
 GBD  N5   N  N      0  -0.562  -0.8262  -0.0555  -1.8675
 GBD  HO4  H  HOH1   0   0.478  -1.9778  -0.2901   0.9678

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
 GBD  O13  C1   deloc     1.227  0.020  1.227
 GBD  C1   O11  deloc     1.266  0.020  1.266
 GBD  C1   C3   single    1.508  0.020  1.508
 GBD  C3   N2   aromatic  1.301  0.020  1.301
 GBD  C3   C4   aromatic  1.446  0.020  1.446
 GBD  N2   S1   aromatic  1.640  0.020  1.640
 GBD  S1   N5   aromatic  1.646  0.020  1.646
 GBD  C4   O4   single    1.314  0.020  1.314
 GBD  C4   N5   aromatic  1.302  0.020  1.302
 GBD  O4   HO4  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
 GBD  C3   C1  O11  112.70  3.000
 GBD  C3   C1  O13  119.61  3.000
 GBD  O11  C1  O13  127.69  3.000
 GBD  C4   C3  N2   112.93  3.000
 GBD  C4   C3  C1   121.50  3.000
 GBD  N2   C3  C1   125.57  3.000
 GBD  S1   N2  C3   107.95  3.000
 GBD  N5   S1  N2    98.07  3.000
 GBD  N5   C4  O4   123.61  3.000
 GBD  N5   C4  C3   113.92  3.000
 GBD  O4   C4  C3   122.47  3.000
 GBD  HO4  O4  C4   102.71  3.000
 GBD  C4   N5  S1   107.13  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
 GBD  CONST_01  N5  S1  N2  C3     0.00   0.0  0
 GBD  CONST_02  S1  N5  C4  C3     0.00   0.0  0
 GBD  CONST_03  N5  C4  C3  N2     0.00   0.0  0
 GBD  CONST_04  C4  N5  S1  N2     0.00   0.0  0
 GBD  CONST_05  C4  C3  N2  S1     0.00   0.0  0
 GBD  CONST_06  S1  N2  C3  C1   180.00   0.0  0
 GBD  CONST_07  N5  C4  C3  C1   180.00   0.0  0
 GBD  CONST_08  O4  C4  C3  N2   180.00   0.0  0
 GBD  CONST_09  O4  C4  N5  S1   180.00   0.0  0
 GBD  Var_01    N2  C3  C1  O13   -0.36  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
 GBD  plan-1  C1   0.020
 GBD  plan-1  C3   0.020
 GBD  plan-1  N2   0.020
 GBD  plan-1  S1   0.020
 GBD  plan-1  C4   0.020
 GBD  plan-1  O4   0.020
 GBD  plan-1  N5   0.020
 GBD  plan-2  O13  0.020
 GBD  plan-2  C1   0.020
 GBD  plan-2  O11  0.020
 GBD  plan-2  C3   0.020

