# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:43:31 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(CCCl)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
 W16  W16  5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine  ligand  15  9  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_W16
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
 W16  CLA   CL  CL    0  -0.163  -3.7120  -0.1795  -0.2421
 W16  CAC   C   CH2   0  -0.448  -1.9507  -0.0637  -0.5786
 W16  CAD   C   CH2   0  -0.504  -1.1903   0.2021   0.7114
 W16  CAI   C   CR5   0   0.065   0.2725   0.3204   0.4541
 W16  SAG   S   S2    0   0.153   1.2618  -1.0502   0.0289
 W16  NAF   N   N     0  -0.240   0.9359   1.4201   0.4902
 W16  NAE   N   N     0  -0.314   2.2462   1.2953   0.1918
 W16  CAH   C   CR5   0   0.294   2.5862   0.0685  -0.0763
 W16  NAA   N   NH2   0  -0.817   3.8441  -0.3323  -0.3485
 W16  HAC1  H   HCH2  0   0.289  -1.6553  -1.0030  -1.0415
 W16  HAC2  H   HCH2  0   0.297  -1.8111   0.7435  -1.2940
 W16  HAD1  H   HCH2  0   0.287  -1.5267   1.1410   1.1512
 W16  HAD2  H   HCH2  0   0.284  -1.3867  -0.5953   1.4300
 W16  HAA1  H   HNH2  0   0.411   3.9801  -1.1903  -0.8563
 W16  HAA2  H   HNH2  0   0.406   4.4960   0.3984  -0.5887

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
 W16  CLA  CAC   single    1.797  0.020  1.797
 W16  CAC  CAD   single    1.521  0.020  1.521
 W16  CAD  CAI   single    1.490  0.020  1.490
 W16  CAI  SAG   aromatic  1.743  0.020  1.743
 W16  CAI  NAF   aromatic  1.285  0.020  1.285
 W16  SAG  CAH   aromatic  1.737  0.020  1.737
 W16  NAF  NAE   aromatic  1.350  0.020  1.350
 W16  NAE  CAH   aromatic  1.301  0.020  1.301
 W16  CAH  NAA   single    1.348  0.020  1.348
 W16  CAC  HAC1  single    0.970  0.020  1.090
 W16  CAC  HAC2  single    0.970  0.020  1.090
 W16  CAD  HAD1  single    0.970  0.020  1.090
 W16  CAD  HAD2  single    0.970  0.020  1.090
 W16  NAA  HAA1  single    0.890  0.020  1.040
 W16  NAA  HAA2  single    0.890  0.020  1.040

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
 W16  HAC2  CAC  HAC1  109.03  3.000
 W16  HAC2  CAC  CAD   111.35  3.000
 W16  HAC1  CAC  CAD   112.08  3.000
 W16  HAC2  CAC  CLA   107.27  3.000
 W16  HAC1  CAC  CLA   106.87  3.000
 W16  CAD   CAC  CLA   110.03  3.000
 W16  HAD2  CAD  HAD1  107.95  3.000
 W16  HAD2  CAD  CAI   110.39  3.000
 W16  HAD1  CAD  CAI   107.71  3.000
 W16  HAD2  CAD  CAC   109.93  3.000
 W16  HAD1  CAD  CAC   109.79  3.000
 W16  CAI   CAD  CAC   111.00  3.000
 W16  NAF   CAI  SAG   112.76  3.000
 W16  NAF   CAI  CAD   124.75  3.000
 W16  SAG   CAI  CAD   122.47  3.000
 W16  CAH   SAG  CAI    86.62  3.000
 W16  NAE   NAF  CAI   114.58  3.000
 W16  CAH   NAE  NAF   112.74  3.000
 W16  NAA   CAH  NAE   124.46  3.000
 W16  NAA   CAH  SAG   122.16  3.000
 W16  NAE   CAH  SAG   113.30  3.000
 W16  HAA2  NAA  HAA1  114.23  3.000
 W16  HAA2  NAA  CAH   115.85  3.000
 W16  HAA1  NAA  CAH   118.79  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
 W16  CONST_01  NAE   CAH  SAG  CAI     0.00   0.0  0
 W16  CONST_02  CAH   NAE  NAF  CAI     0.00   0.0  0
 W16  CONST_03  NAE   NAF  CAI  SAG     0.00   0.0  0
 W16  CONST_04  NAF   NAE  CAH  SAG     0.00   0.0  0
 W16  CONST_05  CAH   SAG  CAI  NAF     0.00   0.0  0
 W16  CONST_06  CAH   SAG  CAI  CAD   180.00   0.0  0
 W16  CONST_07  NAE   NAF  CAI  CAD   180.00   0.0  0
 W16  CONST_08  NAA   CAH  SAG  CAI   180.00   0.0  0
 W16  CONST_09  NAA   CAH  NAE  NAF   180.00   0.0  0
 W16  CONST_11  HAA2  NAA  CAH  SAG   180.00   0.0  0
 W16  Var_01    SAG   CAI  CAD  CAC   -71.27  30.0  2
 W16  Var_02    CAI   CAD  CAC  CLA  -179.24  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
 W16  plan-1  CAD   0.020
 W16  plan-1  CAI   0.020
 W16  plan-1  SAG   0.020
 W16  plan-1  NAF   0.020
 W16  plan-1  NAE   0.020
 W16  plan-1  CAH   0.020
 W16  plan-1  NAA   0.020
 W16  plan-2  CAH   0.020
 W16  plan-2  NAA   0.020
 W16  plan-2  HAA1  0.020
 W16  plan-2  HAA2  0.020

