# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:24:20 2021
#   Inital geometry file: a 39 line input string
#   Ligand name: 5-ethyl-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1sc(N)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
 MZW  MZW  5-ethyl-1,3,4-thiadiazol-2-amine  ligand  15  8  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZW
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
 MZW  N1  N  N     0  -0.318  15.8311   -9.8346  81.1824
 MZW  N3  N  NH2   0  -0.817  14.2683   -8.1964  81.7947
 MZW  C4  C  CH3   0  -0.666  16.8706   -9.4482  76.7461
 MZW  S1  S  S2    0   0.135  15.6419   -7.9533  79.4742
 MZW  C1  C  CR5   0   0.288  15.1780   -8.7355  80.9548
 MZW  N2  N  N     0  -0.255  16.7299  -10.1196  80.2109
 MZW  C2  C  CR5   0   0.089  16.7700   -9.2666  79.2516
 MZW  C3  C  CH2   0  -0.510  17.6515   -9.3521  78.0546
 MZW  H1  H  HNH2  0   0.409  13.5802   -7.5674  81.4158
 MZW  H2  H  HNH2  0   0.403  13.9100   -8.8141  82.5068
 MZW  H3  H  HCH3  0   0.246  17.5560   -9.5242  75.9028
 MZW  H4  H  HCH3  0   0.237  16.2253  -10.3264  76.7373
 MZW  H5  H  HCH3  0   0.229  16.2463   -8.5685  76.5841
 MZW  H6  H  HCH2  0   0.266  18.2861  -10.2301  78.1817
 MZW  H7  H  HCH2  0   0.264  18.3124   -8.4825  78.0280

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
 MZW  C4  C3  single    1.527  0.020  1.527
 MZW  C3  C2  single    1.489  0.020  1.489
 MZW  C2  S1  aromatic  1.745  0.020  1.745
 MZW  C2  N2  aromatic  1.284  0.020  1.284
 MZW  S1  C1  aromatic  1.738  0.020  1.738
 MZW  N2  N1  aromatic  1.354  0.020  1.354
 MZW  C1  N1  aromatic  1.299  0.020  1.299
 MZW  C1  N3  single    1.350  0.020  1.350
 MZW  N3  H1  single    0.890  0.020  1.040
 MZW  N3  H2  single    0.890  0.020  1.040
 MZW  C4  H3  single    0.970  0.020  1.090
 MZW  C4  H4  single    0.970  0.020  1.090
 MZW  C4  H5  single    0.970  0.020  1.090
 MZW  C3  H6  single    0.970  0.020  1.090
 MZW  C3  H7  single    0.970  0.020  1.090

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
 MZW  N2  N1  C1  112.72  3.000
 MZW  H2  N3  H1  113.94  3.000
 MZW  H2  N3  C1  115.72  3.000
 MZW  H1  N3  C1  118.42  3.000
 MZW  H5  C4  H4  108.05  3.000
 MZW  H5  C4  H3  107.54  3.000
 MZW  H4  C4  H3  108.07  3.000
 MZW  H5  C4  C3  111.66  3.000
 MZW  H4  C4  C3  111.13  3.000
 MZW  H3  C4  C3  110.25  3.000
 MZW  C2  S1  C1   86.71  3.000
 MZW  S1  C1  N3  122.02  3.000
 MZW  N3  C1  N1  124.59  3.000
 MZW  S1  C1  N1  113.33  3.000
 MZW  C2  N2  N1  114.64  3.000
 MZW  C3  C2  N2  125.51  3.000
 MZW  N2  C2  S1  112.60  3.000
 MZW  C3  C2  S1  121.89  3.000
 MZW  H7  C3  H6  106.96  3.000
 MZW  H7  C3  C2  109.39  3.000
 MZW  H6  C3  C2  107.28  3.000
 MZW  H7  C3  C4  109.79  3.000
 MZW  H6  C3  C4  110.29  3.000
 MZW  C2  C3  C4  112.94  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
 MZW  CONST_01  S1  C2  N2  N1     0.00   0.0  0
 MZW  CONST_02  C2  S1  C1  N1     0.00   0.0  0
 MZW  CONST_03  N2  N1  C1  S1     0.00   0.0  0
 MZW  CONST_04  N2  C2  S1  C1     0.00   0.0  0
 MZW  CONST_05  C2  N2  N1  C1     0.00   0.0  0
 MZW  CONST_06  C3  C2  N2  N1   180.00   0.0  0
 MZW  CONST_07  C2  S1  C1  N3   180.00   0.0  0
 MZW  CONST_08  N2  N1  C1  N3   180.00   0.0  0
 MZW  CONST_09  C3  C2  S1  C1   180.00   0.0  0
 MZW  Var_01    S1  C2  C3  C4   -60.94  30.0  2
 MZW  Var_02    H3  C4  C3  C2  -179.12  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
 MZW  plan-1  N1  0.020
 MZW  plan-1  N3  0.020
 MZW  plan-1  S1  0.020
 MZW  plan-1  C1  0.020
 MZW  plan-1  N2  0.020
 MZW  plan-1  C2  0.020
 MZW  plan-1  C3  0.020
 MZW  plan-2  N3  0.020
 MZW  plan-2  C1  0.020
 MZW  plan-2  H1  0.020
 MZW  plan-2  H2  0.020

