# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:36:25 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSc1sc(NC(=O)OC)nn1
#
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
 A98  A98  'methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate'  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A98
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
 A98  C4  C  CR5   0   0.316   0.8401  -0.1085   0.1329
 A98  C5  C  C     0   0.750   3.2017   0.4566  -0.0216
 A98  C6  C  CH3   0  -0.420   5.5446   0.5746  -0.0808
 A98  C3  C  CR5   0  -0.066  -1.5214  -0.1012  -0.0595
 A98  C2  C  CH2   0  -0.544  -3.9640   1.1425   0.0878
 A98  C1  C  CH3   0  -0.672  -5.4701   0.9891  -0.0252
 A98  S1  S  S2    0   0.095  -3.2045  -0.4815  -0.2337
 A98  N1  N  N     0  -0.252  -1.0207   1.0678   0.1512
 A98  N2  N  N     0  -0.253   0.3278   1.0647   0.2715
 A98  S2  S  S2    0   0.215  -0.3321  -1.3609  -0.1593
 A98  N3  N  NH1   0  -0.739   2.1707  -0.4280   0.1938
 A98  O1  O  O     0  -0.461   3.0764   1.6191  -0.3020
 A98  O2  O  O2    0  -0.469   4.3521  -0.1838   0.1241
 A98  H1  H  HCH3  0   0.244   5.5889   0.9814  -1.0902
 A98  H2  H  HCH3  0   0.244   5.6282   1.3858   0.6415
 A98  H3  H  HCH3  0   0.257   6.3643  -0.1223   0.0639
 A98  H4  H  HCH2  0   0.285  -3.5824   1.8570  -0.6393
 A98  H5  H  HCH2  0   0.285  -3.6719   1.4704   1.0842
 A98  H6  H  HCH3  0   0.244  -5.7708   0.6772  -1.0248
 A98  H7  H  HCH3  0   0.244  -5.8578   0.2676   0.6934
 A98  H8  H  HCH3  0   0.259  -5.9412   1.9497   0.1810
 A98  H9  H  HNH1  0   0.437   2.4161  -1.3929   0.3621

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
 A98  O2  C6  single    1.428  0.020  1.428
 A98  O2  C5  single    1.325  0.020  1.325
 A98  N3  C5  single    1.375  0.020  1.375
 A98  N3  C4  single    1.370  0.020  1.370
 A98  C5  O1  double    1.202  0.020  1.202
 A98  N2  C4  aromatic  1.288  0.020  1.288
 A98  N2  N1  aromatic  1.354  0.020  1.354
 A98  C4  S2  aromatic  1.740  0.020  1.740
 A98  N1  C3  aromatic  1.289  0.020  1.289
 A98  S2  C3  aromatic  1.735  0.020  1.735
 A98  C3  S1  single    1.734  0.020  1.734
 A98  C2  S1  single    1.821  0.020  1.821
 A98  C2  C1  single    1.518  0.020  1.518
 A98  C6  H1  single    0.970  0.020  1.090
 A98  C6  H2  single    0.970  0.020  1.090
 A98  C6  H3  single    0.970  0.020  1.090
 A98  C2  H4  single    0.970  0.020  1.090
 A98  C2  H5  single    0.970  0.020  1.090
 A98  C1  H6  single    0.970  0.020  1.090
 A98  C1  H7  single    0.970  0.020  1.090
 A98  C1  H8  single    0.970  0.020  1.090
 A98  N3  H9  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
 A98  N3  C4  S2  119.60  3.000
 A98  S2  C4  N2  113.94  3.000
 A98  N3  C4  N2  126.45  3.000
 A98  O2  C5  O1  125.70  3.000
 A98  O1  C5  N3  125.46  3.000
 A98  O2  C5  N3  108.83  3.000
 A98  H3  C6  H2  109.37  3.000
 A98  H3  C6  H1  109.42  3.000
 A98  H2  C6  H1  109.47  3.000
 A98  H3  C6  O2  105.69  3.000
 A98  H2  C6  O2  111.37  3.000
 A98  H1  C6  O2  111.42  3.000
 A98  S2  C3  N1  113.67  3.000
 A98  S2  C3  S1  120.01  3.000
 A98  N1  C3  S1  126.32  3.000
 A98  H5  C2  H4  108.64  3.000
 A98  H5  C2  S1  108.55  3.000
 A98  H4  C2  S1  108.74  3.000
 A98  H5  C2  C1  111.39  3.000
 A98  H4  C2  C1  111.37  3.000
 A98  S1  C2  C1  108.08  3.000
 A98  H8  C1  H7  107.76  3.000
 A98  H8  C1  H6  107.86  3.000
 A98  H7  C1  H6  108.50  3.000
 A98  H8  C1  C2  109.01  3.000
 A98  H7  C1  C2  111.77  3.000
 A98  H6  C1  C2  111.78  3.000
 A98  C2  S1  C3  101.03  3.000
 A98  N2  N1  C3  113.53  3.000
 A98  N1  N2  C4  112.88  3.000
 A98  C3  S2  C4   85.96  3.000
 A98  H9  N3  C5  117.29  3.000
 A98  H9  N3  C4  117.80  3.000
 A98  C5  N3  C4  124.83  3.000
 A98  C6  O2  C5  116.92  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
 A98  CONST_01  C3  N1  N2  C4     0.00   0.0  0
 A98  CONST_02  N1  C3  S2  C4     0.00   0.0  0
 A98  CONST_03  N2  C4  S2  C3     0.00   0.0  0
 A98  CONST_04  S2  C4  N2  N1     0.00   0.0  0
 A98  CONST_05  S2  C3  N1  N2     0.00   0.0  0
 A98  CONST_06  S1  C3  S2  C4   180.00   0.0  0
 A98  CONST_07  N3  C4  S2  C3   180.00   0.0  0
 A98  CONST_08  N2  N1  C3  S1   180.00   0.0  0
 A98  CONST_09  N3  C4  N2  N1   180.00   0.0  0
 A98  CONST_13  O2  C5  N3  C4   180.00   0.0  0
 A98  CONST_14  O1  C5  N3  C4     0.00   0.0  0
 A98  Var_01    N1  C3  S1  C2    -4.11  30.0  1
 A98  Var_02    C1  C2  S1  C3  -179.95  30.0  1
 A98  Var_03    N3  C5  O2  C6   179.19  30.0  3
 A98  Var_04    H1  C6  O2  C5   -60.20  30.0  3
 A98  Var_05    H6  C1  C2  S1   -61.79  30.0  3

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
 A98  plan-1  C4  0.020
 A98  plan-1  C3  0.020
 A98  plan-1  S1  0.020
 A98  plan-1  N1  0.020
 A98  plan-1  N2  0.020
 A98  plan-1  S2  0.020
 A98  plan-1  N3  0.020
 A98  plan-2  C4  0.020
 A98  plan-2  C5  0.020
 A98  plan-2  N3  0.020
 A98  plan-2  H9  0.020
 A98  plan-3  C5  0.020
 A98  plan-3  N3  0.020
 A98  plan-3  O1  0.020
 A98  plan-3  O2  0.020

