# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 09:26:26 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nnc2scc(n12)c3ccccc3
#
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
 QHE  QHE  3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole  ligand  27  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QHE
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
 QHE  N1   N  N     0  -0.345  33.7257  16.9160  -0.7563
 QHE  C4   C  CR15  0  -0.605  31.2543  14.7644  -2.5397
 QHE  C5   C  CR5   0   0.485  30.6793  15.4825  -1.5601
 QHE  C6   C  CR6   0   0.042  29.2613  15.4512  -1.1810
 QHE  C7   C  CR16  0  -0.277  28.2874  15.7569  -2.1285
 QHE  C8   C  CR16  0  -0.240  26.9424  15.6866  -1.7935
 QHE  C10  C  CR16  0  -0.241  27.5321  15.0062   0.4363
 QHE  C    C  CH3   0  -0.655  30.9855  19.0251   1.6451
 QHE  C2   C  CR5   0   0.437  31.7261  17.2295   0.0657
 QHE  N2   N  N     0  -0.571  31.6306  16.2647  -0.9021
 QHE  C3   C  CR55  0   0.218  32.9008  16.1294  -1.3758
 QHE  N    N  N     0  -0.333  32.9743  17.5998   0.1492
 QHE  S    S  S2    0   0.255  32.9760  15.0063  -2.6848
 QHE  C11  C  CR16  0  -0.279  28.8758  15.0695   0.1037
 QHE  C9   C  CR16  0  -0.253  26.5632  15.3149  -0.5111
 QHE  H1   H  HCR5  0   0.324  30.7553  14.0597  -3.1862
 QHE  H2   H  HCR6  0   0.264  28.5849  16.0604  -3.1239
 QHE  H3   H  HCR6  0   0.265  26.1917  15.9278  -2.5345
 QHE  H4   H  HCR6  0   0.266  27.2405  14.7060   1.4338
 QHE  H5   H  HCH3  0   0.239  30.1256  19.3827   2.2095
 QHE  H6   H  HCH3  0   0.232  31.7904  18.8259   2.3509
 QHE  H7   H  HCH3  0   0.231  31.3102  19.8258   0.9816
 QHE  H8   H  HCH2  0   0.264  29.7611  17.9963   0.1990
 QHE  H9   H  HCH2  0   0.264  30.2347  17.0112   1.5553
 QHE  H10  H  HCR6  0   0.271  29.6258  14.8082   0.8402
 QHE  H11  H  HCR6  0   0.265  25.5146  15.2628  -0.2494
 QHE  C1   C  CH2   0  -0.522  30.5984  17.7774   0.8658

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
 QHE  S    C4   aromatic  1.745  0.020  1.745
 QHE  S    C3   aromatic  1.726  0.020  1.726
 QHE  C4   C5   aromatic  1.344  0.020  1.344
 QHE  C7   C8   aromatic  1.388  0.020  1.388
 QHE  C7   C6   aromatic  1.393  0.020  1.393
 QHE  C8   C9   aromatic  1.388  0.020  1.388
 QHE  C5   C6   single    1.468  0.020  1.468
 QHE  C5   N2   aromatic  1.396  0.020  1.396
 QHE  C3   N2   aromatic  1.362  0.020  1.362
 QHE  C3   N1   aromatic  1.297  0.020  1.297
 QHE  C6   C11  aromatic  1.395  0.020  1.395
 QHE  N2   C2   aromatic  1.370  0.020  1.370
 QHE  N1   N    aromatic  1.361  0.020  1.361
 QHE  C9   C10  aromatic  1.390  0.020  1.390
 QHE  C2   N    aromatic  1.305  0.020  1.305
 QHE  C2   C1   single    1.487  0.020  1.487
 QHE  C11  C10  aromatic  1.386  0.020  1.386
 QHE  C1   C    single    1.521  0.020  1.521
 QHE  C4   H1   single    0.930  0.020  1.080
 QHE  C7   H2   single    0.930  0.020  1.080
 QHE  C8   H3   single    0.930  0.020  1.080
 QHE  C10  H4   single    0.930  0.020  1.080
 QHE  C    H5   single    0.970  0.020  1.090
 QHE  C    H6   single    0.970  0.020  1.090
 QHE  C    H7   single    0.970  0.020  1.090
 QHE  C1   H8   single    0.970  0.020  1.090
 QHE  C1   H9   single    0.970  0.020  1.090
 QHE  C11  H10  single    0.930  0.020  1.080
 QHE  C9   H11  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
 QHE  N    N1   C3   105.74  3.000
 QHE  H1   C4   S    119.81  3.000
 QHE  H1   C4   C5   126.02  3.000
 QHE  S    C4   C5   114.13  3.000
 QHE  N2   C5   C6   123.25  3.000
 QHE  N2   C5   C4   110.57  3.000
 QHE  C6   C5   C4   126.16  3.000
 QHE  C11  C6   C7   119.57  3.000
 QHE  C11  C6   C5   120.71  3.000
 QHE  C7   C6   C5   119.67  3.000
 QHE  H2   C7   C8   120.17  3.000
 QHE  H2   C7   C6   119.67  3.000
 QHE  C8   C7   C6   120.16  3.000
 QHE  H3   C8   C9   120.20  3.000
 QHE  H3   C8   C7   119.72  3.000
 QHE  C9   C8   C7   120.09  3.000
 QHE  H4   C10  C9   120.15  3.000
 QHE  H4   C10  C11  119.69  3.000
 QHE  C9   C10  C11  120.15  3.000
 QHE  H7   C    H6   108.00  3.000
 QHE  H7   C    H5   108.03  3.000
 QHE  H6   C    H5   107.92  3.000
 QHE  H7   C    C1   111.51  3.000
 QHE  H6   C    C1   111.72  3.000
 QHE  H5   C    C1   109.51  3.000
 QHE  N    C2   N2   108.17  3.000
 QHE  N    C2   C1   125.90  3.000
 QHE  N2   C2   C1   125.92  3.000
 QHE  C3   N2   C2   104.51  3.000
 QHE  C2   N2   C5   140.80  3.000
 QHE  C3   N2   C5   114.56  3.000
 QHE  S    C3   N2   111.64  3.000
 QHE  N2   C3   N1   111.51  3.000
 QHE  S    C3   N1   136.79  3.000
 QHE  C2   N    N1   110.06  3.000
 QHE  C3   S    C4    89.09  3.000
 QHE  H10  C11  C10  119.82  3.000
 QHE  H10  C11  C6   120.06  3.000
 QHE  C10  C11  C6   120.11  3.000
 QHE  H11  C9   C10  120.00  3.000
 QHE  H11  C9   C8   120.07  3.000
 QHE  C10  C9   C8   119.92  3.000
 QHE  H9   C1   H8   105.69  3.000
 QHE  H9   C1   C2   109.47  3.000
 QHE  H8   C1   C2   109.06  3.000
 QHE  H9   C1   C    109.66  3.000
 QHE  H8   C1   C    110.09  3.000
 QHE  C2   C1   C    112.63  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
 QHE  CONST_01  C4   S    C3   N1   180.00   0.0  0
 QHE  CONST_02  C5   N2   C3   N1   180.00   0.0  0
 QHE  CONST_03  C2   N2   C3   N1     0.00   0.0  0
 QHE  CONST_04  N2   C2   N    N1     0.00   0.0  0
 QHE  CONST_05  N2   C3   S    C4     0.00   0.0  0
 QHE  CONST_08  C3   N2   C5   C4     0.00   0.0  0
 QHE  CONST_09  C2   N2   C5   C4   180.00   0.0  0
 QHE  CONST_10  C3   S    C4   C5     0.00   0.0  0
 QHE  CONST_11  C8   C7   C6   C5   180.00   0.0  0
 QHE  CONST_12  C10  C11  C6   C5   180.00   0.0  0
 QHE  CONST_13  S    C3   N2   C5     0.00   0.0  0
 QHE  CONST_14  N    C2   N2   C5   180.00   0.0  0
 QHE  CONST_15  C9   C8   C7   C6     0.00   0.0  0
 QHE  CONST_16  S    C4   C5   C6   180.00   0.0  0
 QHE  CONST_17  C3   N2   C5   C6   180.00   0.0  0
 QHE  CONST_18  C2   N2   C5   C6     0.00   0.0  0
 QHE  CONST_19  C9   C10  C11  C6     0.00   0.0  0
 QHE  CONST_20  C10  C9   C8   C7     0.00   0.0  0
 QHE  CONST_22  C10  C11  C6   C7     0.00   0.0  0
 QHE  CONST_23  C11  C6   C7   C8     0.00   0.0  0
 QHE  CONST_24  C11  C10  C9   C8     0.00   0.0  0
 QHE  CONST_25  S    C3   N2   C2   180.00   0.0  0
 QHE  CONST_26  C3   N1   N    C2     0.00   0.0  0
 QHE  CONST_27  S    C4   C5   N2     0.00   0.0  0
 QHE  CONST_29  N    N1   C3   N2     0.00   0.0  0
 QHE  CONST_30  N    C2   N2   C3     0.00   0.0  0
 QHE  CONST_31  S    C3   N1   N    180.00   0.0  0
 QHE  CONST_32  C1   C2   N    N1   180.00   0.0  0
 QHE  CONST_33  C1   C2   N2   C5     0.00   0.0  0
 QHE  CONST_34  C3   N2   C2   C1   180.00   0.0  0
 QHE  CONST_35  H2   C7   C6   C5     0.00   0.0  0
 QHE  CONST_36  H10  C11  C6   C5     0.00   0.0  0
 QHE  CONST_37  H3   C8   C7   C6   180.00   0.0  0
 QHE  CONST_38  H1   C4   C5   C6     0.00   0.0  0
 QHE  CONST_39  H4   C10  C11  C6   180.00   0.0  0
 QHE  CONST_40  H11  C9   C8   C7   180.00   0.0  0
 QHE  Var_01    N2   C2   C1   C   -168.17  30.0  1
 QHE  Var_02    H5   C    C1   C2   179.93  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
 QHE  plan-1  C5   0.020
 QHE  plan-1  C6   0.020
 QHE  plan-1  C7   0.020
 QHE  plan-1  C8   0.020
 QHE  plan-1  C10  0.020
 QHE  plan-1  C11  0.020
 QHE  plan-1  C9   0.020
 QHE  plan-1  H2   0.020
 QHE  plan-1  H3   0.020
 QHE  plan-1  H4   0.020
 QHE  plan-1  H10  0.020
 QHE  plan-1  H11  0.020
 QHE  plan-2  N1   0.020
 QHE  plan-2  C4   0.020
 QHE  plan-2  C5   0.020
 QHE  plan-2  C6   0.020
 QHE  plan-2  C2   0.020
 QHE  plan-2  N2   0.020
 QHE  plan-2  C3   0.020
 QHE  plan-2  N    0.020
 QHE  plan-2  S    0.020
 QHE  plan-2  H1   0.020
 QHE  plan-2  C1   0.020

