# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:20:36 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccnc(c1)c2csc(N)n2
#
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
 5UP  5UP  2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide  ligand  23  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 PERFECT
;

data_comp_5UP
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
 5UP  C1  C  CR6   0   0.067   2.4936   0.0408  -0.1565
 5UP  C2  C  CR16  0  -0.336   1.1528  -0.3142  -0.1188
 5UP  C3  C  CR6   0   0.195   0.1886   0.6894  -0.0882
 5UP  C4  C  CR16  0  -0.067   1.7852   2.3159  -0.1725
 5UP  C5  C  CR16  0  -0.355   2.8203   1.3903  -0.1896
 5UP  C6  C  CR5   0   0.337  -1.2388   0.3585  -0.0229
 5UP  N1  N  N     0  -0.424   0.5075   1.9836  -0.1176
 5UP  C7  C  CR15  0  -0.553  -2.2397   1.2753   0.0005
 5UP  C8  C  CR5   0   0.272  -2.9177  -1.0596   0.0836
 5UP  O   O  O     0  -0.470   3.2438  -2.1472  -0.6655
 5UP  C   C  C     0   0.491   3.5226  -1.0517  -0.2031
 5UP  N   N  NH2   0  -0.806   4.7286  -0.7362   0.2831
 5UP  N3  N  N     0  -0.464  -1.6275  -0.9553   0.0222
 5UP  N2  N  NH2   0  -0.821  -3.5911  -2.2241   0.1959
 5UP  S   S  S2    0   0.180  -3.7610   0.4707   0.0873
 5UP  H1  H  HCR6  0   0.272   0.8528  -1.3523  -0.1012
 5UP  H2  H  HCR6  0   0.271   2.0090   3.3759  -0.2068
 5UP  H3  H  HCR6  0   0.276   3.8422   1.7397  -0.2518
 5UP  H4  H  HCR5  0   0.298  -2.1702   2.3497  -0.0288
 5UP  H5  H  HNH2  0   0.410   5.4629  -1.4257   0.2903
 5UP  H6  H  HNH2  0   0.417   4.9073   0.1256   0.7688
 5UP  H7  H  HNH2  0   0.407  -4.5683  -2.2490  -0.0414
 5UP  H8  H  HNH2  0   0.404  -3.0809  -3.0598  -0.0412

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
 5UP  C5  C4  aromatic  1.389  0.020  1.389
 5UP  C5  C1  aromatic  1.389  0.020  1.389
 5UP  C4  N1  aromatic  1.321  0.020  1.321
 5UP  O   C   double    1.221  0.020  1.221
 5UP  C   C1  single    1.501  0.020  1.501
 5UP  C   N   single    1.338  0.020  1.338
 5UP  N1  C3  aromatic  1.333  0.020  1.333
 5UP  C1  C2  aromatic  1.388  0.020  1.388
 5UP  C3  C2  aromatic  1.392  0.020  1.392
 5UP  C3  C6  single    1.467  0.020  1.467
 5UP  C6  N3  aromatic  1.371  0.020  1.371
 5UP  C6  C7  aromatic  1.357  0.020  1.357
 5UP  N3  C8  aromatic  1.296  0.020  1.296
 5UP  C7  S   aromatic  1.723  0.020  1.723
 5UP  C8  S   aromatic  1.747  0.020  1.747
 5UP  C8  N2  single    1.350  0.020  1.350
 5UP  C2  H1  single    0.930  0.020  1.080
 5UP  C4  H2  single    0.930  0.020  1.080
 5UP  C5  H3  single    0.930  0.020  1.080
 5UP  C7  H4  single    0.930  0.020  1.080
 5UP  N   H5  single    0.860  0.020  1.020
 5UP  N   H6  single    0.860  0.020  1.020
 5UP  N2  H7  single    0.890  0.020  1.040
 5UP  N2  H8  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
 5UP  C   C1  C5  123.02  3.000
 5UP  C   C1  C2  118.49  3.000
 5UP  C5  C1  C2  118.46  3.000
 5UP  H1  C2  C3  120.00  3.000
 5UP  H1  C2  C1  120.96  3.000
 5UP  C3  C2  C1  119.04  3.000
 5UP  N1  C3  C6  116.92  3.000
 5UP  C6  C3  C2  120.82  3.000
 5UP  N1  C3  C2  122.26  3.000
 5UP  H2  C4  N1  116.55  3.000
 5UP  H2  C4  C5  119.84  3.000
 5UP  N1  C4  C5  123.61  3.000
 5UP  H3  C5  C4  119.31  3.000
 5UP  H3  C5  C1  122.51  3.000
 5UP  C4  C5  C1  118.17  3.000
 5UP  N3  C6  C7  115.95  3.000
 5UP  C7  C6  C3  124.47  3.000
 5UP  N3  C6  C3  119.58  3.000
 5UP  C4  N1  C3  118.45  3.000
 5UP  H4  C7  S   121.61  3.000
 5UP  H4  C7  C6  128.73  3.000
 5UP  S   C7  C6  109.66  3.000
 5UP  S   C8  N2  120.97  3.000
 5UP  N2  C8  N3  124.75  3.000
 5UP  S   C8  N3  114.21  3.000
 5UP  N   C   O   123.70  3.000
 5UP  N   C   C1  115.77  3.000
 5UP  O   C   C1  120.53  3.000
 5UP  H6  N   H5  116.98  3.000
 5UP  H6  N   C   122.55  3.000
 5UP  H5  N   C   119.88  3.000
 5UP  C8  N3  C6  111.16  3.000
 5UP  H8  N2  H7  114.57  3.000
 5UP  H8  N2  C8  116.32  3.000
 5UP  H7  N2  C8  119.10  3.000
 5UP  C8  S   C7   89.01  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
 5UP  CONST_01  N1  C4  C5  C1    0.00   0.0  0
 5UP  CONST_02  N1  C3  C2  C1    0.00   0.0  0
 5UP  CONST_03  C6  C3  C2  C1  180.00   0.0  0
 5UP  CONST_04  C4  C5  C1  C2    0.00   0.0  0
 5UP  CONST_05  C4  N1  C3  C2    0.00   0.0  0
 5UP  CONST_06  N3  C6  C3  C2    0.00   0.0  0
 5UP  CONST_07  C7  C6  C3  C2  180.00   0.0  0
 5UP  CONST_08  C5  C4  N1  C3    0.00   0.0  0
 5UP  CONST_09  C5  C1  C2  C3    0.00   0.0  0
 5UP  CONST_10  C8  N3  C6  C3  180.00   0.0  0
 5UP  CONST_11  S   C7  C6  C3  180.00   0.0  0
 5UP  CONST_12  C6  C3  N1  C4  180.00   0.0  0
 5UP  CONST_13  S   C8  N3  C6    0.00   0.0  0
 5UP  CONST_14  C8  S   C7  C6    0.00   0.0  0
 5UP  CONST_15  N3  C6  C3  N1  180.00   0.0  0
 5UP  CONST_16  C7  C6  C3  N1    0.00   0.0  0
 5UP  CONST_17  C8  N3  C6  C7    0.00   0.0  0
 5UP  CONST_18  N3  C8  S   C7    0.00   0.0  0
 5UP  CONST_19  S   C7  C6  N3    0.00   0.0  0
 5UP  CONST_20  C   C1  C2  C3  180.00   0.0  0
 5UP  CONST_21  C   C1  C5  C4  180.00   0.0  0
 5UP  CONST_22  N2  C8  N3  C6  180.00   0.0  0
 5UP  CONST_23  N2  C8  S   C7  180.00   0.0  0
 5UP  CONST_24  H2  C4  C5  C1  180.00   0.0  0
 5UP  CONST_25  H3  C5  C1  C2  180.00   0.0  0
 5UP  CONST_26  H4  C7  C6  C3    0.00   0.0  0
 5UP  CONST_27  H1  C2  C1  C5  180.00   0.0  0
 5UP  CONST_30  H5  N   C   C1  180.00   0.0  0
 5UP  CONST_31  H6  N   C   C1    0.00   0.0  0
 5UP  Var_01    O   C   C1  C2   25.73  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
 5UP  plan-1  C3  0.020
 5UP  plan-1  C6  0.020
 5UP  plan-1  C7  0.020
 5UP  plan-1  C8  0.020
 5UP  plan-1  N3  0.020
 5UP  plan-1  N2  0.020
 5UP  plan-1  S   0.020
 5UP  plan-1  H4  0.020
 5UP  plan-2  C1  0.020
 5UP  plan-2  C2  0.020
 5UP  plan-2  C3  0.020
 5UP  plan-2  C4  0.020
 5UP  plan-2  C5  0.020
 5UP  plan-2  C6  0.020
 5UP  plan-2  N1  0.020
 5UP  plan-2  C   0.020
 5UP  plan-2  H1  0.020
 5UP  plan-2  H2  0.020
 5UP  plan-2  H3  0.020
 5UP  plan-3  C1  0.020
 5UP  plan-3  O   0.020
 5UP  plan-3  C   0.020
 5UP  plan-3  N   0.020
 5UP  plan-3  H5  0.020
 5UP  plan-3  H6  0.020
 5UP  plan-4  C8  0.020
 5UP  plan-4  N2  0.020
 5UP  plan-4  H7  0.020
 5UP  plan-4  H8  0.020

