TJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| N3 | C5 | sing | 1.46Å | 1.47Å | |
| N3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| N1 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 126.1° | 126.4° |
| C | C1 | N3 | 123.5° | 126.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| N | C1 | N3 | 110.4° | 107.0° |
| C1 | N | N1 | 107.4° | 109.7° |
| C1 | N3 | C5 | 130.8° | 129.7° |
| C1 | N3 | C2 | 105.1° | 106.4° |
| N | N1 | C2 | 106.7° | 109.5° |
| C5 | N3 | C2 | 124.0° | 123.9° |
| N3 | C5 | C4 | 107.4° | 108.2° |
| N3 | C5 | H3 | 110.0° | 109.7° |
| N3 | C5 | H4 | 110.0° | 109.7° |
| N3 | C2 | N1 | 110.3° | 107.4° |
| N3 | C2 | C3 | 119.1° | 123.4° |
| C5 | C4 | N2 | 111.7° | 109.8° |
| C5 | C4 | H1 | 108.9° | 109.4° |
| C5 | C4 | H2 | 108.9° | 109.4° |
| C4 | C5 | H3 | 110.0° | 109.7° |
| C4 | C5 | H4 | 110.0° | 109.7° |
| N1 | C2 | C3 | 130.5° | 129.2° |
| C2 | C3 | N2 | 116.5° | 108.0° |
| C2 | C3 | H8 | 107.7° | 109.8° |
| C2 | C3 | H9 | 107.7° | 109.8° |
| C4 | N2 | C3 | 111.9° | 111.2° |
| N2 | C4 | H1 | 108.9° | 109.4° |
| N2 | C4 | H2 | 108.9° | 109.4° |
| C4 | N2 | H10 | 108.8° | 111.0° |
| N2 | C3 | H8 | 107.7° | 109.7° |
| N2 | C3 | H9 | 107.7° | 109.7° |
| C3 | N2 | H10 | 108.8° | 111.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | N3 | 179.7° | 180.0° |
| C | C1 | N | N1 | 179.8° | 180.0° |
| C | C1 | N3 | C5 | 1.3° | 0.2° |
| C | C1 | N3 | C2 | 179.9° | 179.9° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| N | C1 | N3 | C5 | 178.4° | 179.8° |
| N | C1 | N3 | C2 | 0.4° | 0.2° |
| C1 | N | N1 | C2 | 0.3° | 0.1° |
| N | C1 | C | H5 | 0.0° | 90.0° |
| N | C1 | C | H6 | 120.0° | 150.0° |
| N | C1 | C | H7 | 120.0° | 30.1° |
| N3 | C1 | N | N1 | 0.1° | 0.1° |
| C1 | N3 | C5 | C2 | 178.6° | 179.9° |
| C1 | N3 | C5 | C4 | 152.8° | 163.7° |
| C1 | N3 | C2 | N1 | 0.6° | 0.2° |
| C1 | N3 | C2 | C3 | 177.6° | 179.7° |
| C1 | N3 | C5 | H3 | 87.6° | 76.7° |
| C1 | N3 | C5 | H4 | 33.1° | 44.0° |
| N3 | C1 | C | H5 | 179.6° | 89.9° |
| N3 | C1 | C | H6 | 60.4° | 30.0° |
| N3 | C1 | C | H7 | 59.6° | 150.0° |
| N | N1 | C2 | N3 | 0.6° | 0.2° |
| N | N1 | C2 | C3 | 177.4° | 179.8° |
| N3 | C5 | C4 | H3 | 119.7° | 119.6° |
| N3 | C5 | C4 | H4 | 119.7° | 119.7° |
| C5 | N3 | C2 | N1 | 178.3° | 179.7° |
| C5 | N3 | C2 | C3 | 3.5° | 0.3° |
| N3 | C5 | C4 | N2 | 56.4° | 49.6° |
| N3 | C5 | C4 | H1 | 176.7° | 169.7° |
| N3 | C5 | C4 | H2 | 64.0° | 70.5° |
| N3 | C5 | H3 | H4 | 120.9° | 120.6° |
| C2 | N3 | C5 | C4 | 28.6° | 16.3° |
| N3 | C2 | N1 | C3 | 178.0° | 179.9° |
| N3 | C2 | C3 | N2 | 4.4° | 15.7° |
| C2 | N3 | C5 | H3 | 91.1° | 103.4° |
| C2 | N3 | C5 | H4 | 148.3° | 136.0° |
| N3 | C2 | C3 | H8 | 116.6° | 103.9° |
| N3 | C2 | C3 | H9 | 125.5° | 135.3° |
| C5 | C4 | N2 | H1 | 120.3° | 120.1° |
| C5 | C4 | N2 | H2 | 120.3° | 120.1° |
| C5 | C4 | N2 | C3 | 60.3° | 70.7° |
| C5 | C4 | H1 | H2 | 119.0° | 119.8° |
| C4 | C5 | H3 | H4 | 121.0° | 120.7° |
| C5 | C4 | N2 | H10 | 60.0° | 53.4° |
| N1 | C2 | C3 | N2 | 177.7° | 164.2° |
| N1 | C2 | C3 | H8 | 61.3° | 76.2° |
| N1 | C2 | C3 | H9 | 56.7° | 44.6° |
| C2 | C3 | N2 | C4 | 32.5° | 50.1° |
| C2 | C3 | N2 | H8 | 121.0° | 119.6° |
| C2 | C3 | N2 | H9 | 121.0° | 119.6° |
| C2 | C3 | H8 | H9 | 116.8° | 120.8° |
| C2 | C3 | N2 | H10 | 87.9° | 74.1° |
| C4 | N2 | C3 | H10 | 120.3° | 124.1° |
| N2 | C4 | H1 | H2 | 119.0° | 119.9° |
| N2 | C4 | C5 | H3 | 63.3° | 70.0° |
| N2 | C4 | C5 | H4 | 176.0° | 169.3° |
| C4 | N2 | C3 | H8 | 88.5° | 69.6° |
| C4 | N2 | C3 | H9 | 153.5° | 169.7° |
| C3 | N2 | C4 | H1 | 179.4° | 169.2° |
| C3 | N2 | C4 | H2 | 60.0° | 49.3° |
| N2 | C3 | H8 | H9 | 116.8° | 120.7° |
| H1 | C4 | C5 | H3 | 57.0° | 50.0° |
| H1 | C4 | C5 | H4 | 63.6° | 70.7° |
| H1 | C4 | N2 | H10 | 60.3° | 66.7° |
| H2 | C4 | C5 | H3 | 176.3° | 169.9° |
| H2 | C4 | C5 | H4 | 55.7° | 49.2° |
| H2 | C4 | N2 | H10 | 179.6° | 173.4° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | N2 | H10 | 151.1° | 166.3° |
| H9 | C3 | N2 | H10 | 33.2° | 45.6° |
