# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:11:48 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ncnc1c2sccn2
#
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
 K34  K34  5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole  ligand  14  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K34
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
 K34  N1  N  NR15  0  -0.489  -1.6723  -0.9233  -0.0226
 K34  N3  N  N     0  -0.444  -1.7915   1.2396  -0.0048
 K34  C4  C  CR15  0  -0.021  -3.0035   0.6542  -0.0022
 K34  N   N  N     0  -0.367   1.1240   1.4241  -0.0460
 K34  C   C  CR15  0  -0.015   2.4670   1.2205  -0.0508
 K34  C1  C  CR15  0  -0.491   2.8653  -0.0802  -0.0348
 K34  C2  C  CR5   0  -0.012   0.4836   0.2961  -0.0267
 K34  C3  C  CR5   0   0.479  -0.9652   0.2140  -0.0177
 K34  N2  N  N     0  -0.233  -2.9757  -0.6588  -0.0129
 K34  S   S  S2    0   0.273   1.4975  -1.1015  -0.0119
 K34  H1  H  HNR5  0   0.437  -1.3543  -1.8817  -0.0347
 K34  H2  H  HCR5  0   0.279  -3.9303   1.2068   0.0075
 K34  H4  H  HCR5  0   0.321   3.8675  -0.4778  -0.0347
 K34  H3  H  HCR5  0   0.283   3.1390   2.0660  -0.0668

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
 K34  C   N   aromatic  1.358  0.020  1.358
 K34  C   C1  aromatic  1.360  0.020  1.360
 K34  N   C2  aromatic  1.297  0.020  1.297
 K34  N3  C4  aromatic  1.346  0.020  1.346
 K34  N3  C3  aromatic  1.317  0.020  1.317
 K34  C1  S   aromatic  1.707  0.020  1.707
 K34  C2  C3  single    1.451  0.020  1.451
 K34  C2  S   aromatic  1.727  0.020  1.727
 K34  C4  N2  aromatic  1.313  0.020  1.313
 K34  C3  N1  aromatic  1.339  0.020  1.339
 K34  N2  N1  aromatic  1.330  0.020  1.330
 K34  N1  H1  single    0.860  0.020  1.020
 K34  C4  H2  single    0.930  0.020  1.080
 K34  C   H3  single    0.930  0.020  1.080
 K34  C1  H4  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
 K34  H1  N1  N2  119.83  3.000
 K34  H1  N1  C3  129.77  3.000
 K34  N2  N1  C3  110.40  3.000
 K34  C3  N3  C4  103.08  3.000
 K34  H2  C4  N2  122.02  3.000
 K34  H2  C4  N3  123.41  3.000
 K34  N2  C4  N3  114.57  3.000
 K34  C2  N   C   110.97  3.000
 K34  H3  C   C1  124.50  3.000
 K34  H3  C   N   119.86  3.000
 K34  C1  C   N   115.64  3.000
 K34  H4  C1  S   121.61  3.000
 K34  H4  C1  C   128.66  3.000
 K34  S   C1  C   109.73  3.000
 K34  S   C2  C3  122.71  3.000
 K34  S   C2  N   114.46  3.000
 K34  C3  C2  N   122.83  3.000
 K34  C2  C3  N3  125.62  3.000
 K34  C2  C3  N1  125.11  3.000
 K34  N3  C3  N1  109.27  3.000
 K34  C4  N2  N1  102.69  3.000
 K34  C2  S   C1   89.20  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
 K34  CONST_01  C4  N3  C3  N1    0.00  0.0  0
 K34  CONST_02  N   C2  C3  N1  180.00  0.0  0
 K34  CONST_03  S   C2  C3  N1    0.00  0.0  0
 K34  CONST_04  N3  C4  N2  N1    0.00  0.0  0
 K34  CONST_05  N   C2  C3  N3    0.00  0.0  0
 K34  CONST_06  S   C2  C3  N3  180.00  0.0  0
 K34  CONST_07  N2  N1  C3  N3    0.00  0.0  0
 K34  CONST_08  C2  C3  N3  C4  180.00  0.0  0
 K34  CONST_09  C3  N1  N2  C4    0.00  0.0  0
 K34  CONST_10  S   C1  C   N     0.00  0.0  0
 K34  CONST_11  C1  S   C2  N     0.00  0.0  0
 K34  CONST_12  C3  C2  N   C   180.00  0.0  0
 K34  CONST_13  S   C2  N   C     0.00  0.0  0
 K34  CONST_14  C2  S   C1  C     0.00  0.0  0
 K34  CONST_15  C2  N   C   C1    0.00  0.0  0
 K34  CONST_16  C3  C2  S   C1  180.00  0.0  0
 K34  CONST_17  N2  N1  C3  C2  180.00  0.0  0
 K34  CONST_18  N2  C4  N3  C3    0.00  0.0  0
 K34  CONST_19  H2  C4  N2  N1  180.00  0.0  0
 K34  CONST_20  H1  N1  C3  N3  180.00  0.0  0
 K34  CONST_21  H4  C1  C   N   180.00  0.0  0
 K34  CONST_22  H3  C   N   C2  180.00  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
 K34  plan-1  N1  0.020
 K34  plan-1  N3  0.020
 K34  plan-1  C4  0.020
 K34  plan-1  C2  0.020
 K34  plan-1  C3  0.020
 K34  plan-1  N2  0.020
 K34  plan-1  H1  0.020
 K34  plan-1  H2  0.020
 K34  plan-2  N   0.020
 K34  plan-2  C   0.020
 K34  plan-2  C1  0.020
 K34  plan-2  C2  0.020
 K34  plan-2  C3  0.020
 K34  plan-2  S   0.020
 K34  plan-2  H4  0.020
 K34  plan-2  H3  0.020

