# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:36:29 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: 6-chloranylimidazo[2,1-b][1,3]thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cn2ccsc2n1
#
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
 2I3  2I3  "6-chloranylimidazo[2,1-b][1,3]thiazole"  ligand  12  9  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2I3
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
 2I3  N1  N   N     0  -0.439  -7.4641  -3.2305  11.5761
 2I3  C2  C   CR55  0   0.276  -6.4723  -3.0892  12.4157
 2I3  C4  C   CR15  0   0.123  -4.1839  -3.1896  12.7073
 2I3  C   C   CR5   0   0.031  -6.8445  -3.5824  10.4221
 2I3  S   S   S2    0   0.240  -6.3066  -2.6581  14.0789
 2I3  C3  C   CR15  0  -0.547  -4.5772  -2.8299  13.9383
 2I3  N   N   N     0  -0.459  -5.2595  -3.3343  11.8524
 2I3  C1  C   CR15  0  -0.059  -5.4849  -3.6610  10.5387
 2I3  H1  H   HCR5  0   0.322  -3.1780  -3.3621  12.3609
 2I3  H2  H   HCR5  0   0.323  -3.9438  -2.6514  14.7919
 2I3  H3  H   HCR5  0   0.316  -4.7045  -3.9079   9.8408
 2I3  CL  CL  CL    0  -0.127  -7.7462  -3.8791   8.9993

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
 2I3  CL  C   single    1.710  0.020  1.710
 2I3  C   C1  aromatic  1.367  0.020  1.367
 2I3  C   N1  aromatic  1.356  0.020  1.356
 2I3  C1  N   aromatic  1.372  0.020  1.372
 2I3  N1  C2  aromatic  1.307  0.020  1.307
 2I3  N   C2  aromatic  1.359  0.020  1.359
 2I3  N   C4  aromatic  1.381  0.020  1.381
 2I3  C2  S   aromatic  1.726  0.020  1.726
 2I3  C4  C3  aromatic  1.341  0.020  1.341
 2I3  C3  S   aromatic  1.744  0.020  1.744
 2I3  C4  H1  single    0.930  0.020  1.080
 2I3  C3  H2  single    0.930  0.020  1.080
 2I3  C1  H3  single    0.930  0.020  1.080

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
 2I3  C   N1  C2  103.17  3.000
 2I3  N   C2  S   111.01  3.000
 2I3  S   C2  N1  135.95  3.000
 2I3  N   C2  N1  113.04  3.000
 2I3  H1  C4  N   120.73  3.000
 2I3  H1  C4  C3  127.69  3.000
 2I3  N   C4  C3  111.57  3.000
 2I3  C1  C   CL  125.83  3.000
 2I3  C1  C   N1  113.37  3.000
 2I3  CL  C   N1  120.79  3.000
 2I3  C3  S   C2   89.60  3.000
 2I3  H2  C3  S   120.18  3.000
 2I3  H2  C3  C4  126.79  3.000
 2I3  S   C3  C4  113.02  3.000
 2I3  C1  N   C4  138.17  3.000
 2I3  C4  N   C2  114.79  3.000
 2I3  C1  N   C2  107.04  3.000
 2I3  H3  C1  N   123.82  3.000
 2I3  H3  C1  C   132.80  3.000
 2I3  N   C1  C   103.38  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
 2I3  CONST_01  N   C1  C   N1    0.00  0.0  0
 2I3  CONST_02  C1  N   C2  N1    0.00  0.0  0
 2I3  CONST_03  C4  N   C2  N1  180.00  0.0  0
 2I3  CONST_04  C3  S   C2  N1  180.00  0.0  0
 2I3  CONST_05  C1  C   N1  C2    0.00  0.0  0
 2I3  CONST_06  C   C1  N   C2    0.00  0.0  0
 2I3  CONST_07  C3  C4  N   C2    0.00  0.0  0
 2I3  CONST_08  C4  C3  S   C2    0.00  0.0  0
 2I3  CONST_09  C   C1  N   C4  180.00  0.0  0
 2I3  CONST_10  S   C2  N   C4    0.00  0.0  0
 2I3  CONST_11  N   C2  N1  C     0.00  0.0  0
 2I3  CONST_12  S   C2  N1  C   180.00  0.0  0
 2I3  CONST_13  C1  N   C2  S   180.00  0.0  0
 2I3  CONST_14  N   C4  C3  S     0.00  0.0  0
 2I3  CONST_15  C1  N   C4  C3  180.00  0.0  0
 2I3  CONST_16  N   C2  S   C3    0.00  0.0  0
 2I3  CONST_17  CL  C   N1  C2  180.00  0.0  0
 2I3  CONST_18  N   C1  C   CL  180.00  0.0  0
 2I3  CONST_19  H3  C1  C   N1  180.00  0.0  0
 2I3  CONST_20  H3  C1  N   C2  180.00  0.0  0
 2I3  CONST_21  H1  C4  N   C2  180.00  0.0  0
 2I3  CONST_22  H2  C3  S   C2  180.00  0.0  0
 2I3  CONST_23  H3  C1  N   C4    0.00  0.0  0
 2I3  CONST_24  H1  C4  C3  S   180.00  0.0  0
 2I3  CONST_25  H2  C3  C4  N   180.00  0.0  0
 2I3  CONST_26  H1  C4  N   C1    0.00  0.0  0

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
 2I3  plan-1  N1  0.020
 2I3  plan-1  C2  0.020
 2I3  plan-1  C4  0.020
 2I3  plan-1  C   0.020
 2I3  plan-1  S   0.020
 2I3  plan-1  N   0.020
 2I3  plan-1  C1  0.020
 2I3  plan-1  H3  0.020
 2I3  plan-1  CL  0.020

