# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:21:40 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: imidazo[2,1-b][1,3]thiazol-6-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cn2ccsc2n1
#
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
 717  717  imidazo[2,1-b][1,3]thiazol-6-ylmethanol  ligand  16  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_717
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
 717  C1    C  CR5   0   0.083   1.5171   0.2462  -0.0093
 717  N2    N  N     0  -0.482   0.5355   1.2047   0.0160
 717  C3    C  CR55  0   0.253  -0.5751   0.5223   0.0170
 717  N4    N  N     0  -0.457  -0.3726  -0.8217  -0.0058
 717  C5    C  CR15  0  -0.118   0.9895  -1.0165  -0.0231
 717  C6    C  CR15  0   0.121  -1.5241  -1.5821  -0.0058
 717  C7    C  CR15  0  -0.554  -2.6271  -0.8183   0.0174
 717  S8    S  S2    0   0.217  -2.2656   0.8896   0.0399
 717  C9    C  CH2   0  -0.221   2.9554   0.6359  -0.0185
 717  O10   O  OH1   0  -0.668   3.7336  -0.5330  -0.0502
 717  H5    H  HCR5  0   0.296   1.4319  -1.9967  -0.0435
 717  H6    H  HCR5  0   0.317  -1.4737  -2.6584  -0.0229
 717  H7    H  HCR5  0   0.319  -3.6500  -1.1566   0.0232
 717  H9    H  HCH2  0   0.216   3.1457   1.2813  -0.8868
 717  H9A   H  HCH2  0   0.216   3.1661   1.2472   0.8695
 717  HO10  H  HOH1  0   0.463   4.6599  -0.2774  -0.0556

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
 717  N2   C1    aromatic  1.372  0.020  1.372
 717  C1   C5    aromatic  1.369  0.020  1.369
 717  C1   C9    single    1.490  0.020  1.490
 717  C3   N2    aromatic  1.303  0.020  1.303
 717  S8   C3    aromatic  1.730  0.020  1.730
 717  C3   N4    aromatic  1.359  0.020  1.359
 717  C6   N4    aromatic  1.380  0.020  1.380
 717  N4   C5    aromatic  1.376  0.020  1.376
 717  C5   H5    single    0.930  0.020  1.080
 717  C7   C6    aromatic  1.342  0.020  1.342
 717  C6   H6    single    0.930  0.020  1.080
 717  S8   C7    aromatic  1.746  0.020  1.746
 717  C7   H7    single    0.930  0.020  1.080
 717  C9   O10   single    1.405  0.020  1.405
 717  C9   H9    single    0.970  0.020  1.090
 717  C9   H9A   single    0.970  0.020  1.090
 717  O10  HO10  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
 717  C9    C1   C5   127.83  3.000
 717  C9    C1   N2   120.53  3.000
 717  C5    C1   N2   111.65  3.000
 717  C3    N2   C1   104.11  3.000
 717  S8    C3   N4   110.84  3.000
 717  N4    C3   N2   113.00  3.000
 717  S8    C3   N2   136.17  3.000
 717  C6    N4   C5   138.42  3.000
 717  C5    N4   C3   106.72  3.000
 717  C6    N4   C3   114.87  3.000
 717  H5    C5   N4   122.44  3.000
 717  H5    C5   C1   133.04  3.000
 717  N4    C5   C1   104.53  3.000
 717  H6    C6   C7   127.39  3.000
 717  H6    C6   N4   120.76  3.000
 717  C7    C6   N4   111.85  3.000
 717  H7    C7   S8   120.25  3.000
 717  H7    C7   C6   126.99  3.000
 717  S8    C7   C6   112.76  3.000
 717  C7    S8   C3    89.68  3.000
 717  H9A   C9   H9   106.18  3.000
 717  H9A   C9   O10  112.03  3.000
 717  H9    C9   O10  112.03  3.000
 717  H9A   C9   C1   109.01  3.000
 717  H9    C9   C1   109.01  3.000
 717  O10   C9   C1   108.50  3.000
 717  HO10  O10  C9   108.23  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
 717  CONST_01  S8   C3  N2  C1   180.00   0.0  0
 717  CONST_02  N4   C3  N2  C1     0.00   0.0  0
 717  CONST_03  C3   N4  C5  C1     0.00   0.0  0
 717  CONST_04  C6   N4  C5  C1   180.00   0.0  0
 717  CONST_05  N4   C5  C1  N2     0.00   0.0  0
 717  CONST_06  C7   S8  C3  N2   180.00   0.0  0
 717  CONST_07  C6   N4  C3  N2   180.00   0.0  0
 717  CONST_08  C5   N4  C3  N2     0.00   0.0  0
 717  CONST_09  C5   C1  N2  C3     0.00   0.0  0
 717  CONST_10  C6   C7  S8  C3     0.00   0.0  0
 717  CONST_11  C7   C6  N4  C3     0.00   0.0  0
 717  CONST_12  C7   S8  C3  N4     0.00   0.0  0
 717  CONST_13  S8   C7  C6  N4     0.00   0.0  0
 717  CONST_14  S8   C3  N4  C5   180.00   0.0  0
 717  CONST_15  C7   C6  N4  C5   180.00   0.0  0
 717  CONST_16  S8   C3  N4  C6     0.00   0.0  0
 717  CONST_17  C9   C1  N2  C3   180.00   0.0  0
 717  CONST_18  C9   C1  C5  N4   180.00   0.0  0
 717  CONST_19  H5   C5  C1  N2   180.00   0.0  0
 717  CONST_20  H7   C7  S8  C3   180.00   0.0  0
 717  CONST_21  H6   C6  N4  C3   180.00   0.0  0
 717  Var_01    O10  C9  C1  N2  -179.77  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
 717  plan-1  C1  0.020
 717  plan-1  N2  0.020
 717  plan-1  C3  0.020
 717  plan-1  N4  0.020
 717  plan-1  C5  0.020
 717  plan-1  C6  0.020
 717  plan-1  C7  0.020
 717  plan-1  S8  0.020
 717  plan-1  C9  0.020
 717  plan-1  H5  0.020
 717  plan-1  H6  0.020
 717  plan-1  H7  0.020

