# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:05:22 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  11  9  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  OH1   0  -0.602   1.6571   0.0456   2.1680
 GBD  C1   C  C     0   0.552   0.3925   0.0078   1.8020
 GBD  O11  O  O     0  -0.446  -0.5446   0.0742   2.5586
 GBD  C3   C  CR5   0   0.006   0.2257  -0.0039   0.3335
 GBD  N2   N  N     0  -0.442   1.2431   0.0515  -0.4823
 GBD  S1   S  S2    0   0.622   0.6783   0.0027  -2.0076
 GBD  C4   C  CR5   0   0.448  -1.0461  -0.0836  -0.3607
 GBD  O4   O  OH1   0  -0.619  -2.2112  -0.1477   0.2556
 GBD  N5   N  N     0  -0.505  -0.9101  -0.0794  -1.6532
 GBD  H13  H  HOH1  0   0.488   1.7255   0.0643   3.1354
 GBD  HO4  H  HOH1  0   0.498  -2.8424  -0.6937  -0.2309

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   single    1.317  0.020  1.317
 GBD  O13  H13  single    0.850  0.020  0.980
 GBD  C1   O11  double    1.206  0.020  1.206
 GBD  C1   C3   single    1.478  0.020  1.478
 GBD  C3   N2   aromatic  1.305  0.020  1.305
 GBD  C3   C4   aromatic  1.451  0.020  1.451
 GBD  N2   S1   aromatic  1.627  0.020  1.627
 GBD  S1   N5   aromatic  1.630  0.020  1.630
 GBD  C4   O4   single    1.320  0.020  1.320
 GBD  C4   N5   aromatic  1.300  0.020  1.300
 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  H13  O13  C1   110.21  3.000
 GBD  C3   C1   O11  122.41  3.000
 GBD  C3   C1   O13  112.62  3.000
 GBD  O11  C1   O13  124.76  3.000
 GBD  C4   C3   N2   112.74  3.000
 GBD  C4   C3   C1   125.07  3.000
 GBD  N2   C3   C1   122.19  3.000
 GBD  S1   N2   C3   108.30  3.000
 GBD  N5   S1   N2    97.81  3.000
 GBD  N5   C4   O4   123.85  3.000
 GBD  N5   C4   C3   112.57  3.000
 GBD  O4   C4   C3   123.58  3.000
 GBD  HO4  O4   C4   111.66  3.000
 GBD  C4   N5   S1   108.57  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  CONST_10  H13  O13  C1  C3   180.00   0.0  0
 GBD  Var_01    N2   C3   C1  O13   -1.57  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
 GBD  plan-2  H13  0.020

