# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:59:03 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)c2cnccc2N
#
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
 3KN  3KN  3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine  ligand  20  13  .  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_3KN
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
 3KN  NAM  N  NH2   0  -0.861  -1.4839  -2.2879   0.0201
 3KN  CAI  C  CR6   0   0.440  -1.8757  -1.0093   0.0165
 3KN  CAH  C  CR16  0  -0.402  -3.2437  -0.6731   0.0375
 3KN  CAL  C  CR16  0  -0.073  -3.6276   0.6441   0.0336
 3KN  NAK  N  N     0  -0.432  -2.7757   1.6749   0.0100
 3KN  CAJ  C  CR16  0  -0.130  -1.4922   1.3691  -0.0095
 3KN  CAG  C  CR6   0  -0.080  -0.9626   0.0790  -0.0067
 3KN  CAE  C  CR5   0   0.100   0.4746  -0.1259  -0.0250
 3KN  SAA  S  S2    0   0.150   1.6202   1.1977  -0.0388
 3KN  NAD  N  N     0  -0.329   1.0663  -1.2754  -0.0304
 3KN  NAC  N  N     0  -0.288   2.4122  -1.2284  -0.0385
 3KN  CAB  C  CR5   0   0.297   2.8680  -0.0116  -0.0467
 3KN  NAF  N  NH2   0  -0.821   4.1724   0.3140  -0.1145
 3KN  H1   H  HNH2  0   0.401  -2.1633  -3.0280   0.0317
 3KN  H2   H  HNH2  0   0.416  -0.5009  -2.5160  -0.0011
 3KN  H3   H  HCR6  0   0.275  -3.9898  -1.4567   0.0558
 3KN  H4   H  HCR6  0   0.263  -4.6835   0.8908   0.0499
 3KN  H5   H  HCR6  0   0.253  -0.8138   2.2186  -0.0303
 3KN  H6   H  HNH2  0   0.413   4.4664   1.2262   0.1914
 3KN  H7   H  HNH2  0   0.408   4.8257  -0.4262   0.0892

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
 3KN  SAA  CAB  aromatic  1.738  0.020  1.738
 3KN  SAA  CAE  aromatic  1.751  0.020  1.751
 3KN  CAJ  NAK  aromatic  1.320  0.020  1.320
 3KN  CAJ  CAG  aromatic  1.395  0.020  1.395
 3KN  NAK  CAL  aromatic  1.337  0.020  1.337
 3KN  NAF  CAB  single    1.346  0.020  1.346
 3KN  CAB  NAC  aromatic  1.299  0.020  1.299
 3KN  CAE  CAG  single    1.452  0.020  1.452
 3KN  CAE  NAD  aromatic  1.293  0.020  1.293
 3KN  CAG  CAI  aromatic  1.421  0.020  1.421
 3KN  CAL  CAH  aromatic  1.372  0.020  1.372
 3KN  NAC  NAD  aromatic  1.347  0.020  1.347
 3KN  CAI  CAH  aromatic  1.409  0.020  1.409
 3KN  CAI  NAM  single    1.337  0.020  1.337
 3KN  NAM  H1   single    0.860  0.020  1.020
 3KN  NAM  H2   single    0.860  0.020  1.020
 3KN  CAH  H3   single    0.930  0.020  1.080
 3KN  CAL  H4   single    0.930  0.020  1.080
 3KN  CAJ  H5   single    0.930  0.020  1.080
 3KN  NAF  H6   single    0.890  0.020  1.040
 3KN  NAF  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
 3KN  H2   NAM  H1   119.49  3.000
 3KN  H2   NAM  CAI  120.09  3.000
 3KN  H1   NAM  CAI  120.41  3.000
 3KN  CAG  CAI  CAH  116.20  3.000
 3KN  CAH  CAI  NAM  120.84  3.000
 3KN  CAG  CAI  NAM  122.96  3.000
 3KN  H3   CAH  CAL  120.15  3.000
 3KN  H3   CAH  CAI  119.80  3.000
 3KN  CAL  CAH  CAI  120.05  3.000
 3KN  H4   CAL  NAK  116.43  3.000
 3KN  H4   CAL  CAH  119.40  3.000
 3KN  NAK  CAL  CAH  124.18  3.000
 3KN  CAJ  NAK  CAL  116.18  3.000
 3KN  H5   CAJ  CAG  119.07  3.000
 3KN  H5   CAJ  NAK  115.22  3.000
 3KN  CAG  CAJ  NAK  125.71  3.000
 3KN  CAE  CAG  CAJ  120.43  3.000
 3KN  CAE  CAG  CAI  121.89  3.000
 3KN  CAJ  CAG  CAI  117.68  3.000
 3KN  NAD  CAE  SAA  111.89  3.000
 3KN  NAD  CAE  CAG  125.35  3.000
 3KN  SAA  CAE  CAG  122.77  3.000
 3KN  CAB  SAA  CAE   86.78  3.000
 3KN  NAC  NAD  CAE  115.24  3.000
 3KN  CAB  NAC  NAD  112.53  3.000
 3KN  NAF  CAB  NAC  124.52  3.000
 3KN  NAC  CAB  SAA  113.56  3.000
 3KN  NAF  CAB  SAA  121.86  3.000
 3KN  H7   NAF  H6   114.52  3.000
 3KN  H7   NAF  CAB  116.12  3.000
 3KN  H6   NAF  CAB  119.15  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
 3KN  CONST_01  NAK  CAJ  CAG  CAI    0.00  0.0  0
 3KN  CONST_02  SAA  CAE  CAG  CAI  180.00  0.0  0
 3KN  CONST_03  NAD  CAE  CAG  CAI    0.00  0.0  0
 3KN  CONST_04  NAK  CAL  CAH  CAI    0.00  0.0  0
 3KN  CONST_05  CAJ  NAK  CAL  CAH    0.00  0.0  0
 3KN  CONST_06  CAJ  CAG  CAI  CAH    0.00  0.0  0
 3KN  CONST_07  CAE  CAG  CAI  CAH  180.00  0.0  0
 3KN  CONST_08  CAG  CAJ  NAK  CAL    0.00  0.0  0
 3KN  CONST_09  CAG  CAI  CAH  CAL    0.00  0.0  0
 3KN  CONST_10  CAE  CAG  CAJ  NAK  180.00  0.0  0
 3KN  CONST_11  SAA  CAE  CAG  CAJ    0.00  0.0  0
 3KN  CONST_12  NAD  CAE  CAG  CAJ  180.00  0.0  0
 3KN  CONST_13  CAB  SAA  CAE  CAG  180.00  0.0  0
 3KN  CONST_14  NAC  NAD  CAE  CAG  180.00  0.0  0
 3KN  CONST_15  NAC  CAB  SAA  CAE    0.00  0.0  0
 3KN  CONST_16  CAB  NAC  NAD  CAE    0.00  0.0  0
 3KN  CONST_17  NAD  NAC  CAB  SAA    0.00  0.0  0
 3KN  CONST_18  NAC  NAD  CAE  SAA    0.00  0.0  0
 3KN  CONST_19  CAB  SAA  CAE  NAD    0.00  0.0  0
 3KN  CONST_20  CAJ  CAG  CAI  NAM  180.00  0.0  0
 3KN  CONST_21  CAE  CAG  CAI  NAM    0.00  0.0  0
 3KN  CONST_22  CAL  CAH  CAI  NAM  180.00  0.0  0
 3KN  CONST_23  NAF  CAB  SAA  CAE  180.00  0.0  0
 3KN  CONST_24  NAF  CAB  NAC  NAD  180.00  0.0  0
 3KN  CONST_25  H5   CAJ  CAG  CAI  180.00  0.0  0
 3KN  CONST_26  H4   CAL  CAH  CAI  180.00  0.0  0
 3KN  CONST_27  H3   CAH  CAL  NAK  180.00  0.0  0
 3KN  CONST_28  H1   NAM  CAI  CAH    0.00  0.0  0
 3KN  CONST_29  H2   NAM  CAI  CAH  180.00  0.0  0
 3KN  CONST_31  H7   NAF  CAB  SAA  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
 3KN  plan-1  CAG  0.020
 3KN  plan-1  CAE  0.020
 3KN  plan-1  SAA  0.020
 3KN  plan-1  NAD  0.020
 3KN  plan-1  NAC  0.020
 3KN  plan-1  CAB  0.020
 3KN  plan-1  NAF  0.020
 3KN  plan-2  NAM  0.020
 3KN  plan-2  CAI  0.020
 3KN  plan-2  CAH  0.020
 3KN  plan-2  CAL  0.020
 3KN  plan-2  NAK  0.020
 3KN  plan-2  CAJ  0.020
 3KN  plan-2  CAG  0.020
 3KN  plan-2  CAE  0.020
 3KN  plan-2  H3   0.020
 3KN  plan-2  H4   0.020
 3KN  plan-2  H5   0.020
 3KN  plan-3  NAM  0.020
 3KN  plan-3  CAI  0.020
 3KN  plan-3  H1   0.020
 3KN  plan-3  H2   0.020
 3KN  plan-4  CAB  0.020
 3KN  plan-4  NAF  0.020
 3KN  plan-4  H6   0.020
 3KN  plan-4  H7   0.020

