# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:34:42 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(Oc2sc3cccnc3n2)cc1
#
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
 BGK  BGK  4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde  ligand  26  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGK
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
 BGK  C1   C  CR16  0  -0.335  -4.8673   1.3616  -0.0784
 BGK  C2   C  CR16  0  -0.074  -3.8750   2.3384  -0.1205
 BGK  C11  C  CR6   0   0.356   1.4939  -0.8920   0.1007
 BGK  C12  C  CR16  0  -0.279   1.9212  -0.3659   1.3073
 BGK  C13  C  CR16  0  -0.275   3.1575   0.2554   1.3537
 BGK  C14  C  CR6   0  -0.011   3.9469   0.3472   0.2100
 BGK  C15  C  CR16  0  -0.262   3.4925  -0.1916  -0.9931
 BGK  C16  C  CR16  0  -0.286   2.2587  -0.8128  -1.0528
 BGK  C17  C  C1    0   0.124   5.2567   1.0111   0.3020
 BGK  N3   N  N     0  -0.416  -2.5749   2.0780  -0.1097
 BGK  C4   C  CR56  0   0.453  -2.2202   0.8055  -0.0546
 BGK  C5   C  CR56  0  -0.281  -3.1506  -0.2484  -0.0092
 BGK  C6   C  CR16  0  -0.162  -4.5054   0.0249  -0.0212
 BGK  N7   N  N     0  -0.424  -0.9000   0.4194  -0.0397
 BGK  C8   C  CR5   0   0.326  -0.8243  -0.8545   0.0157
 BGK  S9   S  S2    0   0.231  -2.3118  -1.7655   0.0581
 BGK  O10  O  O2    0  -0.488   0.2891  -1.5707   0.0396
 BGK  O18  O  O     0  -0.378   6.0221   1.1436  -0.6235
 BGK  H1   H  HCR6  0   0.280  -5.9088   1.6499  -0.0905
 BGK  H2   H  HCR6  0   0.271  -4.1538   3.3846  -0.1651
 BGK  H3   H  HCR6  0   0.291   1.3076  -0.4475   2.1947
 BGK  H4   H  HCR6  0   0.281   3.5119   0.6697   2.2896
 BGK  H5   H  HCR6  0   0.279   4.1012  -0.1232  -1.8851
 BGK  H6   H  HCR6  0   0.289   1.8934  -1.2354  -1.9792
 BGK  H7   H  H     0   0.202   5.5063   1.3940   1.3069
 BGK  H8   H  HCR6  0   0.292  -5.2481  -0.7604   0.0122

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
 BGK  C15  C16  aromatic  1.383  0.020  1.383
 BGK  C15  C14  aromatic  1.394  0.020  1.394
 BGK  C17  C14  single    1.471  0.020  1.471
 BGK  C17  O18  double    1.208  0.020  1.208
 BGK  C16  C11  aromatic  1.386  0.020  1.386
 BGK  C14  C13  aromatic  1.393  0.020  1.393
 BGK  C11  O10  single    1.384  0.020  1.384
 BGK  C11  C12  aromatic  1.384  0.020  1.384
 BGK  C13  C12  aromatic  1.384  0.020  1.384
 BGK  O10  C8   single    1.324  0.020  1.324
 BGK  C8   N7   aromatic  1.277  0.020  1.277
 BGK  C8   S9   aromatic  1.745  0.020  1.745
 BGK  N7   C4   aromatic  1.376  0.020  1.376
 BGK  S9   C5   aromatic  1.735  0.020  1.735
 BGK  C4   C5   aromatic  1.407  0.020  1.407
 BGK  C4   N3   aromatic  1.322  0.020  1.322
 BGK  C5   C6   aromatic  1.382  0.020  1.382
 BGK  N3   C2   aromatic  1.326  0.020  1.326
 BGK  C2   C1   aromatic  1.393  0.020  1.393
 BGK  C6   C1   aromatic  1.386  0.020  1.386
 BGK  C1   H1   single    0.930  0.020  1.080
 BGK  C2   H2   single    0.930  0.020  1.080
 BGK  C12  H3   single    0.930  0.020  1.080
 BGK  C13  H4   single    0.930  0.020  1.080
 BGK  C15  H5   single    0.930  0.020  1.080
 BGK  C16  H6   single    0.930  0.020  1.080
 BGK  C17  H7   single    0.930  0.020  1.080
 BGK  C6   H8   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
 BGK  H1   C1   C6   120.62  3.000
 BGK  H1   C1   C2   119.94  3.000
 BGK  C6   C1   C2   119.44  3.000
 BGK  H2   C2   N3   116.25  3.000
 BGK  H2   C2   C1   119.66  3.000
 BGK  N3   C2   C1   124.09  3.000
 BGK  O10  C11  C16  118.13  3.000
 BGK  O10  C11  C12  119.58  3.000
 BGK  C16  C11  C12  122.24  3.000
 BGK  H3   C12  C13  120.85  3.000
 BGK  H3   C12  C11  120.75  3.000
 BGK  C13  C12  C11  118.40  3.000
 BGK  H4   C13  C14  119.93  3.000
 BGK  H4   C13  C12  119.53  3.000
 BGK  C14  C13  C12  120.54  3.000
 BGK  C17  C14  C15  121.22  3.000
 BGK  C17  C14  C13  118.88  3.000
 BGK  C15  C14  C13  119.90  3.000
 BGK  H5   C15  C16  119.66  3.000
 BGK  H5   C15  C14  120.24  3.000
 BGK  C16  C15  C14  120.11  3.000
 BGK  H6   C16  C15  120.92  3.000
 BGK  H6   C16  C11  120.27  3.000
 BGK  C15  C16  C11  118.82  3.000
 BGK  H7   C17  O18  121.06  3.000
 BGK  H7   C17  C14  114.50  3.000
 BGK  O18  C17  C14  124.44  3.000
 BGK  C4   N3   C2   116.91  3.000
 BGK  N7   C4   C5   115.10  3.000
 BGK  C5   C4   N3   123.02  3.000
 BGK  N7   C4   N3   121.88  3.000
 BGK  S9   C5   C6   130.33  3.000
 BGK  C6   C5   C4   120.00  3.000
 BGK  S9   C5   C4   109.67  3.000
 BGK  H8   C6   C5   121.96  3.000
 BGK  H8   C6   C1   121.49  3.000
 BGK  C5   C6   C1   116.55  3.000
 BGK  C8   N7   C4   109.71  3.000
 BGK  O10  C8   S9   115.72  3.000
 BGK  S9   C8   N7   118.11  3.000
 BGK  O10  C8   N7   126.16  3.000
 BGK  C8   S9   C5    87.40  3.000
 BGK  C8   O10  C11  117.87  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
 BGK  CONST_01  C4   N3   C2   C1     0.00   0.0  0
 BGK  CONST_02  S9   C5   C6   C1   180.00   0.0  0
 BGK  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 BGK  CONST_04  N7   C4   N3   C2   180.00   0.0  0
 BGK  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 BGK  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 BGK  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 BGK  CONST_08  C14  C13  C12  C11    0.00   0.0  0
 BGK  CONST_09  C15  C16  C11  C12    0.00   0.0  0
 BGK  CONST_10  C15  C14  C13  C12    0.00   0.0  0
 BGK  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 BGK  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 BGK  CONST_13  C8   N7   C4   N3   180.00   0.0  0
 BGK  CONST_14  S9   C5   C4   N3   180.00   0.0  0
 BGK  CONST_15  C6   C5   C4   N3     0.00   0.0  0
 BGK  CONST_16  C6   C1   C2   N3     0.00   0.0  0
 BGK  CONST_17  S9   C8   N7   C4     0.00   0.0  0
 BGK  CONST_18  C8   S9   C5   C4     0.00   0.0  0
 BGK  CONST_19  N7   C8   S9   C5     0.00   0.0  0
 BGK  CONST_20  C8   N7   C4   C5     0.00   0.0  0
 BGK  CONST_21  C8   S9   C5   C6   180.00   0.0  0
 BGK  CONST_22  N7   C4   C5   C6   180.00   0.0  0
 BGK  CONST_23  S9   C5   C4   N7     0.00   0.0  0
 BGK  CONST_24  C17  C14  C13  C12  180.00   0.0  0
 BGK  CONST_25  O10  C11  C12  C13  180.00   0.0  0
 BGK  CONST_26  O10  C11  C16  C15  180.00   0.0  0
 BGK  CONST_27  C17  C14  C15  C16  180.00   0.0  0
 BGK  CONST_28  O10  C8   N7   C4   180.00   0.0  0
 BGK  CONST_29  O10  C8   S9   C5   180.00   0.0  0
 BGK  CONST_30  H8   C6   C1   C2   180.00   0.0  0
 BGK  CONST_31  H5   C15  C16  C11  180.00   0.0  0
 BGK  CONST_32  H4   C13  C12  C11  180.00   0.0  0
 BGK  CONST_33  H6   C16  C11  C12  180.00   0.0  0
 BGK  CONST_34  H3   C12  C13  C14  180.00   0.0  0
 BGK  CONST_35  H1   C1   C2   N3   180.00   0.0  0
 BGK  CONST_36  H2   C2   N3   C4   180.00   0.0  0
 BGK  Var_01    N7   C8   O10  C11    4.64  30.0  2
 BGK  Var_02    O18  C17  C14  C13  179.81  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
 BGK  plan-1  C11  0.020
 BGK  plan-1  C12  0.020
 BGK  plan-1  C13  0.020
 BGK  plan-1  C14  0.020
 BGK  plan-1  C15  0.020
 BGK  plan-1  C16  0.020
 BGK  plan-1  C17  0.020
 BGK  plan-1  O10  0.020
 BGK  plan-1  H3   0.020
 BGK  plan-1  H4   0.020
 BGK  plan-1  H5   0.020
 BGK  plan-1  H6   0.020
 BGK  plan-2  C1   0.020
 BGK  plan-2  C2   0.020
 BGK  plan-2  N3   0.020
 BGK  plan-2  C4   0.020
 BGK  plan-2  C5   0.020
 BGK  plan-2  C6   0.020
 BGK  plan-2  N7   0.020
 BGK  plan-2  C8   0.020
 BGK  plan-2  S9   0.020
 BGK  plan-2  O10  0.020
 BGK  plan-2  H1   0.020
 BGK  plan-2  H2   0.020
 BGK  plan-2  H8   0.020
 BGK  plan-3  C14  0.020
 BGK  plan-3  C17  0.020
 BGK  plan-3  O18  0.020
 BGK  plan-3  H7   0.020

