# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:50:05 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1csc(n1)c2cccnc2
#
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
 795  795  2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde  ligand  19  13  .  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_795
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
 795  C1   C  CR6   0   0.005   1.3655  -0.0660   0.0216
 795  C2   C  CR16  0  -0.202   2.2572   1.0029   0.0022
 795  C3   C  CR16  0  -0.311   3.6157   0.7422  -0.0068
 795  C4   C  CR16  0  -0.061   4.0387  -0.5781   0.0033
 795  N5   N  N     0  -0.394   3.1992  -1.6084   0.0218
 795  C6   C  CR16  0  -0.071   1.9008  -1.3564   0.0310
 795  C7   C  CR5   0   0.017  -0.0830   0.1145   0.0321
 795  S8   S  S2    0   0.296  -0.8225   1.6895   0.0822
 795  C9   C  CR15  0  -0.490  -2.3556   0.9626   0.0683
 795  C10  C  CR5   0   0.238  -2.2202  -0.3961   0.0287
 795  N11  N  N     0  -0.405  -0.9384  -0.8556   0.0088
 795  C12  C  C1    0   0.100  -3.3294  -1.3558   0.0058
 795  O13  O  O     0  -0.371  -4.4943  -1.0374   0.0204
 795  H2   H  HCR6  0   0.274   1.9104   2.0296  -0.0073
 795  H3   H  HCR6  0   0.284   4.3360   1.5475  -0.0220
 795  H4   H  HCR6  0   0.275   5.0967  -0.8131  -0.0038
 795  H6   H  HCR6  0   0.274   1.2378  -2.2136   0.0477
 795  H9   H  HCR5  0   0.331  -3.2627   1.5463   0.0894
 795  H12  H  H     0   0.211  -3.0107  -2.4104  -0.0265

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
 795  C7   C1   single    1.460  0.020  1.460
 795  C1   C6   aromatic  1.397  0.020  1.397
 795  C1   C2   aromatic  1.392  0.020  1.392
 795  C2   C3   aromatic  1.383  0.020  1.383
 795  C2   H2   single    0.930  0.020  1.080
 795  C3   C4   aromatic  1.386  0.020  1.386
 795  C3   H3   single    0.930  0.020  1.080
 795  N5   C4   aromatic  1.329  0.020  1.329
 795  C4   H4   single    0.930  0.020  1.080
 795  C6   N5   aromatic  1.323  0.020  1.323
 795  C6   H6   single    0.930  0.020  1.080
 795  N11  C7   aromatic  1.294  0.020  1.294
 795  S8   C7   aromatic  1.741  0.020  1.741
 795  C9   S8   aromatic  1.697  0.020  1.697
 795  C10  C9   aromatic  1.366  0.020  1.366
 795  C9   H9   single    0.930  0.020  1.080
 795  C12  C10  single    1.467  0.020  1.467
 795  C10  N11  aromatic  1.362  0.020  1.362
 795  O13  C12  double    1.208  0.020  1.208
 795  C12  H12  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
 795  C7   C1   C6   119.63  3.000
 795  C6   C1   C2   117.63  3.000
 795  C7   C1   C2   122.74  3.000
 795  H2   C2   C3   119.52  3.000
 795  H2   C2   C1   121.50  3.000
 795  C3   C2   C1   118.98  3.000
 795  H3   C3   C4   120.43  3.000
 795  H3   C3   C2   120.95  3.000
 795  C4   C3   C2   118.62  3.000
 795  H4   C4   N5   116.65  3.000
 795  H4   C4   C3   120.28  3.000
 795  N5   C4   C3   123.07  3.000
 795  C6   N5   C4   118.19  3.000
 795  H6   C6   N5   116.74  3.000
 795  H6   C6   C1   119.75  3.000
 795  N5   C6   C1   123.51  3.000
 795  N11  C7   S8   113.46  3.000
 795  S8   C7   C1   122.25  3.000
 795  N11  C7   C1   124.29  3.000
 795  C9   S8   C7    89.77  3.000
 795  H9   C9   C10  128.46  3.000
 795  H9   C9   S8   121.85  3.000
 795  C10  C9   S8   109.68  3.000
 795  C12  C10  N11  119.39  3.000
 795  N11  C10  C9   115.42  3.000
 795  C12  C10  C9   125.19  3.000
 795  C10  N11  C7   111.67  3.000
 795  H12  C12  O13  122.11  3.000
 795  H12  C12  C10  114.07  3.000
 795  O13  C12  C10  123.82  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
 795  CONST_01  C10  N11  C7   C1  180.00   0.0  0
 795  CONST_02  C9   S8   C7   C1  180.00   0.0  0
 795  CONST_03  C4   N5   C6   C1    0.00   0.0  0
 795  CONST_04  C4   C3   C2   C1    0.00   0.0  0
 795  CONST_05  N11  C7   C1   C2  180.00   0.0  0
 795  CONST_06  S8   C7   C1   C2    0.00   0.0  0
 795  CONST_07  N5   C6   C1   C2    0.00   0.0  0
 795  CONST_08  N5   C4   C3   C2    0.00   0.0  0
 795  CONST_09  C7   C1   C2   C3  180.00   0.0  0
 795  CONST_10  C6   C1   C2   C3    0.00   0.0  0
 795  CONST_11  C6   N5   C4   C3    0.00   0.0  0
 795  CONST_12  C7   C1   C6   N5  180.00   0.0  0
 795  CONST_13  N11  C7   C1   C6    0.00   0.0  0
 795  CONST_14  S8   C7   C1   C6  180.00   0.0  0
 795  CONST_15  C9   C10  N11  C7    0.00   0.0  0
 795  CONST_16  C10  C9   S8   C7    0.00   0.0  0
 795  CONST_17  C10  N11  C7   S8    0.00   0.0  0
 795  CONST_18  N11  C10  C9   S8    0.00   0.0  0
 795  CONST_19  N11  C7   S8   C9    0.00   0.0  0
 795  CONST_20  C12  C10  N11  C7  180.00   0.0  0
 795  CONST_21  C12  C10  C9   S8  180.00   0.0  0
 795  CONST_22  H3   C3   C2   C1  180.00   0.0  0
 795  CONST_23  H6   C6   C1   C2  180.00   0.0  0
 795  CONST_24  H4   C4   C3   C2  180.00   0.0  0
 795  CONST_25  H2   C2   C3   C4  180.00   0.0  0
 795  CONST_26  H9   C9   S8   C7  180.00   0.0  0
 795  Var_01    O13  C12  C10  C9   -0.03  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
 795  plan-1  C1   0.020
 795  plan-1  C7   0.020
 795  plan-1  S8   0.020
 795  plan-1  C9   0.020
 795  plan-1  C10  0.020
 795  plan-1  N11  0.020
 795  plan-1  C12  0.020
 795  plan-1  H9   0.020
 795  plan-2  C1   0.020
 795  plan-2  C2   0.020
 795  plan-2  C3   0.020
 795  plan-2  C4   0.020
 795  plan-2  N5   0.020
 795  plan-2  C6   0.020
 795  plan-2  C7   0.020
 795  plan-2  H2   0.020
 795  plan-2  H3   0.020
 795  plan-2  H4   0.020
 795  plan-2  H6   0.020
 795  plan-3  C10  0.020
 795  plan-3  C12  0.020
 795  plan-3  O13  0.020
 795  plan-3  H12  0.020

