# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 23:49:46 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2cc(ccn2)C(O)=O
#
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
 5TZ  5TZ  '2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid'  ligand  21  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5TZ
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
 5TZ  C1  C  CR5    0   0.335   1.2949  -0.3642   0.0071
 5TZ  N2  N  N      0  -0.434  -0.4509  -1.9896  -0.0420
 5TZ  C3  C  CR6    0   0.187  -0.1364  -0.6939  -0.0108
 5TZ  C4  C  CR16   0  -0.077  -1.7333  -2.3176  -0.0582
 5TZ  C5  C  CR16   0  -0.359  -2.7653  -1.3898  -0.0458
 5TZ  C6  C  CR6    0   0.005  -2.4485  -0.0375  -0.0148
 5TZ  C8  C  C      0   0.403  -3.5370   1.0353  -0.0033
 5TZ  O1  O  O      0  -0.583  -3.1464   2.2158   0.0231
 5TZ  O   O  OC    -1  -0.584  -4.7109   0.6253  -0.0217
 5TZ  C7  C  CR16   0  -0.356  -1.1033   0.3077   0.0043
 5TZ  N1  N  N      0  -0.462   1.6898   0.9487   0.0572
 5TZ  C2  C  CR15   0  -0.559   2.2962  -1.2805  -0.0233
 5TZ  S   S  S2     0   0.172   3.8222  -0.4785   0.0157
 5TZ  C   C  CR5    0   0.267   2.9810   1.0509   0.0693
 5TZ  N   N  NH2    0  -0.821   3.6603   2.2152   0.1753
 5TZ  H1  H  HCR6   0   0.255  -1.9569  -3.3789  -0.0825
 5TZ  H2  H  HCR6   0   0.257  -3.7944  -1.7207  -0.0616
 5TZ  H4  H  HCR6   0   0.253  -0.8059   1.3462   0.0292
 5TZ  H5  H  HCR5   0   0.294   2.2242  -2.3542  -0.0673
 5TZ  H6  H  HNH2   0   0.405   4.6223   2.2411  -0.1184
 5TZ  H7  H  HNH2   0   0.402   3.1397   3.0509  -0.0399

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
 5TZ  N   C   single    1.352  0.020  1.352
 5TZ  S   C   aromatic  1.746  0.020  1.746
 5TZ  S   C2  aromatic  1.724  0.020  1.724
 5TZ  C   N1  aromatic  1.295  0.020  1.295
 5TZ  C2  C1  aromatic  1.358  0.020  1.358
 5TZ  N1  C1  aromatic  1.372  0.020  1.372
 5TZ  C1  C3  single    1.469  0.020  1.469
 5TZ  C3  C7  aromatic  1.392  0.020  1.392
 5TZ  C3  N2  aromatic  1.334  0.020  1.334
 5TZ  C7  C6  aromatic  1.389  0.020  1.389
 5TZ  O1  C8  deloc     1.244  0.020  1.244
 5TZ  N2  C4  aromatic  1.324  0.020  1.324
 5TZ  C6  C8  single    1.528  0.020  1.528
 5TZ  C6  C5  aromatic  1.389  0.020  1.389
 5TZ  C8  O   deloc     1.243  0.020  1.243
 5TZ  C4  C5  aromatic  1.388  0.020  1.388
 5TZ  C4  H1  single    0.930  0.020  1.080
 5TZ  C5  H2  single    0.930  0.020  1.080
 5TZ  C7  H4  single    0.930  0.020  1.080
 5TZ  C2  H5  single    0.930  0.020  1.080
 5TZ  N   H6  single    0.890  0.020  1.040
 5TZ  N   H7  single    0.890  0.020  1.040

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
 5TZ  C2  C1  N1  115.75  3.000
 5TZ  N1  C1  C3  119.72  3.000
 5TZ  C2  C1  C3  124.53  3.000
 5TZ  C4  N2  C3  118.00  3.000
 5TZ  C7  C3  N2  122.38  3.000
 5TZ  N2  C3  C1  116.63  3.000
 5TZ  C7  C3  C1  121.00  3.000
 5TZ  H1  C4  C5  120.06  3.000
 5TZ  H1  C4  N2  116.25  3.000
 5TZ  C5  C4  N2  123.68  3.000
 5TZ  H2  C5  C6  121.02  3.000
 5TZ  H2  C5  C4  120.20  3.000
 5TZ  C6  C5  C4  118.78  3.000
 5TZ  C7  C6  C8  121.01  3.000
 5TZ  C8  C6  C5  121.40  3.000
 5TZ  C7  C6  C5  117.59  3.000
 5TZ  O   C8  O1  127.57  3.000
 5TZ  O   C8  C6  116.16  3.000
 5TZ  O1  C8  C6  116.28  3.000
 5TZ  H4  C7  C6  120.38  3.000
 5TZ  H4  C7  C3  120.04  3.000
 5TZ  C6  C7  C3  119.58  3.000
 5TZ  C   N1  C1  111.27  3.000
 5TZ  H5  C2  S   121.59  3.000
 5TZ  H5  C2  C1  128.64  3.000
 5TZ  S   C2  C1  109.77  3.000
 5TZ  C   S   C2   88.95  3.000
 5TZ  N   C   S   120.97  3.000
 5TZ  S   C   N1  114.25  3.000
 5TZ  N   C   N1  124.72  3.000
 5TZ  H7  N   H6  114.21  3.000
 5TZ  H7  N   C   115.96  3.000
 5TZ  H6  N   C   118.67  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
 5TZ  CONST_01  C   S   C2  C1     0.00   0.0  0
 5TZ  CONST_02  S   C   N1  C1     0.00   0.0  0
 5TZ  CONST_03  C6  C7  C3  C1   180.00   0.0  0
 5TZ  CONST_04  C4  N2  C3  C1   180.00   0.0  0
 5TZ  CONST_05  C2  C1  C3  N2     0.00   0.0  0
 5TZ  CONST_06  N1  C1  C3  N2   180.00   0.0  0
 5TZ  CONST_07  C6  C7  C3  N2     0.00   0.0  0
 5TZ  CONST_08  C6  C5  C4  N2     0.00   0.0  0
 5TZ  CONST_09  S   C2  C1  C3   180.00   0.0  0
 5TZ  CONST_10  C   N1  C1  C3   180.00   0.0  0
 5TZ  CONST_11  C5  C6  C7  C3     0.00   0.0  0
 5TZ  CONST_12  C5  C4  N2  C3     0.00   0.0  0
 5TZ  CONST_13  C7  C3  N2  C4     0.00   0.0  0
 5TZ  CONST_14  C7  C6  C5  C4     0.00   0.0  0
 5TZ  CONST_15  C2  C1  C3  C7   180.00   0.0  0
 5TZ  CONST_16  N1  C1  C3  C7     0.00   0.0  0
 5TZ  CONST_17  C2  S   C   N1     0.00   0.0  0
 5TZ  CONST_18  S   C2  C1  N1     0.00   0.0  0
 5TZ  CONST_19  C   N1  C1  C2     0.00   0.0  0
 5TZ  CONST_20  N   C   N1  C1   180.00   0.0  0
 5TZ  CONST_21  C8  C6  C7  C3   180.00   0.0  0
 5TZ  CONST_22  C8  C6  C5  C4   180.00   0.0  0
 5TZ  CONST_23  N   C   S   C2   180.00   0.0  0
 5TZ  CONST_24  H4  C7  C3  C1     0.00   0.0  0
 5TZ  CONST_25  H2  C5  C4  N2   180.00   0.0  0
 5TZ  CONST_26  H5  C2  C1  C3     0.00   0.0  0
 5TZ  CONST_27  H1  C4  N2  C3   180.00   0.0  0
 5TZ  Var_01    O1  C8  C6  C5  -179.91  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
 5TZ  plan-1  C1  0.020
 5TZ  plan-1  C3  0.020
 5TZ  plan-1  N1  0.020
 5TZ  plan-1  C2  0.020
 5TZ  plan-1  S   0.020
 5TZ  plan-1  C   0.020
 5TZ  plan-1  N   0.020
 5TZ  plan-1  H5  0.020
 5TZ  plan-2  C1  0.020
 5TZ  plan-2  N2  0.020
 5TZ  plan-2  C3  0.020
 5TZ  plan-2  C4  0.020
 5TZ  plan-2  C5  0.020
 5TZ  plan-2  C6  0.020
 5TZ  plan-2  C8  0.020
 5TZ  plan-2  C7  0.020
 5TZ  plan-2  H1  0.020
 5TZ  plan-2  H2  0.020
 5TZ  plan-2  H4  0.020
 5TZ  plan-3  C   0.020
 5TZ  plan-3  N   0.020
 5TZ  plan-3  H6  0.020
 5TZ  plan-3  H7  0.020
 5TZ  plan-4  C6  0.020
 5TZ  plan-4  C8  0.020
 5TZ  plan-4  O1  0.020
 5TZ  plan-4  O   0.020

