LES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.39Å | |
| N1 | C3 | sing | 1.46Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.58Å | |
| C2 | C1 | sing | 1.54Å | 1.50Å | |
| C3 | C4 | sing | 1.54Å | 1.56Å | |
| C1 | C | sing | 1.54Å | 1.54Å | |
| C4 | N | sing | 1.40Å | 1.49Å | |
| C | C5 | sing | 1.51Å | 1.52Å | |
| N | C5 | sing | 1.48Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | N3 | 124.0° | 119.2° |
| C9 | C8 | C7 | 117.1° | 118.6° |
| C9 | C8 | H7 | 121.5° | 120.7° |
| C8 | C9 | H17 | 118.0° | 120.4° |
| C9 | N3 | C6 | 114.5° | 120.7° |
| N3 | C9 | H17 | 118.0° | 120.4° |
| C8 | C7 | N2 | 123.6° | 119.2° |
| C8 | C7 | H6 | 118.2° | 120.4° |
| C7 | C8 | H7 | 121.4° | 120.7° |
| N3 | C6 | N2 | 125.8° | 121.6° |
| N3 | C6 | N1 | 115.0° | 119.3° |
| C7 | N2 | C6 | 115.1° | 120.7° |
| N2 | C7 | H6 | 118.2° | 120.4° |
| N2 | C6 | N1 | 119.2° | 119.2° |
| C6 | N1 | C3 | 125.3° | 120.0° |
| C6 | N1 | H1 | 105.4° | 119.9° |
| N1 | C3 | C2 | 100.7° | 109.6° |
| N1 | C3 | C4 | 112.1° | 109.6° |
| C3 | N1 | H1 | 105.4° | 120.0° |
| N1 | C3 | H16 | 113.1° | 109.6° |
| C3 | C2 | C1 | 113.8° | 112.6° |
| C2 | C3 | C4 | 108.1° | 109.0° |
| C3 | C2 | H14 | 108.4° | 108.9° |
| C3 | C2 | H15 | 108.4° | 108.8° |
| C2 | C3 | H16 | 111.0° | 109.6° |
| C2 | C1 | C | 116.7° | 112.0° |
| C2 | C1 | H12 | 107.6° | 109.0° |
| C2 | C1 | H13 | 107.6° | 108.9° |
| C1 | C2 | H14 | 108.4° | 108.9° |
| C1 | C2 | H15 | 108.4° | 108.9° |
| C3 | C4 | N | 109.8° | 111.8° |
| C3 | C4 | H2 | 109.4° | 109.0° |
| C3 | C4 | H3 | 109.4° | 109.0° |
| C4 | C3 | H16 | 111.2° | 109.5° |
| C1 | C | C5 | 114.0° | 111.6° |
| C1 | C | H10 | 108.3° | 109.1° |
| C1 | C | H11 | 108.3° | 108.9° |
| C | C1 | H12 | 107.6° | 109.0° |
| C | C1 | H13 | 107.6° | 109.0° |
| C4 | N | C5 | 121.1° | 114.7° |
| N | C4 | H2 | 109.4° | 109.0° |
| N | C4 | H3 | 109.4° | 109.0° |
| C4 | N | H8 | 106.5° | 111.0° |
| C | C5 | N | 116.9° | 108.1° |
| C | C5 | H4 | 107.6° | 109.7° |
| C | C5 | H5 | 107.6° | 109.7° |
| C5 | C | H10 | 108.3° | 109.1° |
| C5 | C | H11 | 108.3° | 109.0° |
| N | C5 | H4 | 107.6° | 109.8° |
| N | C5 | H5 | 107.6° | 109.8° |
| C5 | N | H8 | 106.5° | 111.0° |
| H2 | C4 | H3 | 109.5° | 109.0° |
| H4 | C5 | H5 | 109.5° | 109.7° |
| H10 | C | H11 | 109.5° | 109.0° |
| H12 | C1 | H13 | 109.5° | 109.0° |
| H14 | C2 | H15 | 109.4° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | N3 | H17 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C9 | N3 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | N2 | 0.1° | 0.1° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| N3 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | N3 | C6 | N2 | 0.6° | 0.0° |
| C9 | N3 | C6 | N1 | 178.4° | 180.0° |
| N3 | C9 | C8 | H7 | 180.0° | 180.0° |
| C8 | C7 | N2 | H6 | 180.0° | 179.9° |
| C8 | C7 | N2 | C6 | 0.1° | 0.1° |
| C7 | C8 | C9 | H17 | 179.9° | 179.9° |
| N3 | C6 | N2 | C7 | 0.5° | 0.0° |
| N3 | C6 | N2 | N1 | 177.6° | 180.0° |
| N3 | C6 | N1 | C3 | 171.1° | 180.0° |
| N3 | C6 | N1 | H1 | 48.9° | 0.2° |
| C6 | N3 | C9 | H17 | 179.6° | 180.0° |
| C7 | N2 | C6 | N1 | 178.2° | 179.9° |
| N2 | C7 | C8 | H7 | 179.9° | 180.0° |
| N2 | C6 | N1 | C3 | 6.8° | 0.0° |
| N2 | C6 | N1 | H1 | 129.0° | 179.7° |
| C6 | N2 | C7 | H6 | 179.8° | 180.0° |
| C6 | N1 | C3 | H1 | 122.1° | 179.7° |
| C6 | N1 | C3 | C2 | 119.3° | 154.8° |
| C6 | N1 | C3 | C4 | 125.9° | 85.7° |
| C6 | N1 | C3 | H16 | 0.8° | 34.4° |
| N1 | C3 | C2 | C4 | 117.7° | 119.9° |
| N1 | C3 | C2 | H16 | 120.1° | 120.3° |
| N1 | C3 | C2 | C1 | 166.8° | 147.1° |
| N1 | C3 | C4 | H16 | 127.7° | 120.2° |
| N1 | C3 | C4 | N | 157.7° | 162.7° |
| N1 | C3 | C4 | H2 | 82.2° | 42.1° |
| N1 | C3 | C4 | H3 | 37.6° | 76.7° |
| N1 | C3 | C2 | H14 | 46.1° | 92.0° |
| N1 | C3 | C2 | H15 | 72.6° | 26.3° |
| C3 | C2 | C1 | H14 | 120.6° | 120.9° |
| C3 | C2 | C1 | H15 | 120.6° | 120.8° |
| C2 | C3 | C4 | H16 | 122.1° | 119.9° |
| C3 | C2 | C1 | C | 57.3° | 41.6° |
| C2 | C3 | C4 | N | 92.1° | 77.4° |
| C2 | C3 | N1 | H1 | 2.8° | 25.0° |
| C2 | C3 | C4 | H2 | 27.9° | 162.0° |
| C2 | C3 | C4 | H3 | 147.8° | 43.2° |
| C3 | C2 | C1 | H12 | 63.8° | 162.2° |
| C3 | C2 | C1 | H13 | 178.3° | 79.1° |
| C3 | C2 | H14 | H15 | 118.0° | 118.4° |
| C1 | C2 | C3 | C4 | 75.6° | 93.0° |
| C2 | C1 | C | H12 | 121.0° | 120.6° |
| C2 | C1 | C | H13 | 121.1° | 120.6° |
| C2 | C1 | C | C5 | 70.2° | 40.9° |
| C2 | C1 | C | H10 | 169.1° | 161.5° |
| C2 | C1 | C | H11 | 50.4° | 79.6° |
| C2 | C1 | H12 | H13 | 116.7° | 118.7° |
| C1 | C2 | H14 | H15 | 118.1° | 118.5° |
| C1 | C2 | C3 | H16 | 46.7° | 26.8° |
| C3 | C4 | N | H2 | 120.0° | 120.6° |
| C3 | C4 | N | H3 | 120.1° | 120.5° |
| C3 | C4 | N | C5 | 49.9° | 62.3° |
| C4 | C3 | N1 | H1 | 111.9° | 94.5° |
| C3 | C4 | H2 | H3 | 119.9° | 118.8° |
| C3 | C4 | N | H8 | 171.5° | 170.8° |
| C4 | C3 | C2 | H14 | 163.8° | 27.8° |
| C4 | C3 | C2 | H15 | 45.1° | 146.2° |
| C1 | C | C5 | H10 | 120.7° | 120.6° |
| C1 | C | C5 | H11 | 120.7° | 120.4° |
| C1 | C | C5 | N | 78.4° | 95.0° |
| C1 | C | C5 | H4 | 42.7° | 24.6° |
| C1 | C | C5 | H5 | 160.6° | 145.3° |
| C1 | C | H10 | H11 | 117.9° | 118.9° |
| C | C1 | H12 | H13 | 116.7° | 118.8° |
| C | C1 | C2 | H14 | 177.9° | 79.3° |
| C | C1 | C2 | H15 | 63.4° | 162.3° |
| C4 | N | C5 | C | 27.8° | 82.8° |
| C4 | N | C5 | H8 | 121.6° | 126.9° |
| N | C4 | H2 | H3 | 119.9° | 118.9° |
| C4 | N | C5 | H4 | 93.2° | 36.8° |
| C4 | N | C5 | H5 | 148.9° | 157.5° |
| N | C4 | C3 | H16 | 30.0° | 42.5° |
| C | C5 | N | H4 | 121.1° | 119.6° |
| C | C5 | N | H5 | 121.1° | 119.7° |
| C | C5 | H4 | H5 | 116.6° | 120.7° |
| C | C5 | N | H8 | 93.8° | 150.3° |
| C5 | C | H10 | H11 | 117.9° | 119.0° |
| C5 | C | C1 | H12 | 50.8° | 79.7° |
| C5 | C | C1 | H13 | 168.7° | 161.5° |
| C5 | N | C4 | H2 | 70.1° | 177.1° |
| C5 | N | C4 | H3 | 170.0° | 58.2° |
| N | C5 | H4 | H5 | 116.7° | 120.7° |
| N | C5 | C | H10 | 161.0° | 144.4° |
| N | C5 | C | H11 | 42.3° | 25.4° |
| H1 | N1 | C3 | H16 | 121.3° | 145.3° |
| H2 | C4 | N | H8 | 51.5° | 50.2° |
| H2 | C4 | C3 | H16 | 150.0° | 78.1° |
| H3 | C4 | N | H8 | 68.4° | 68.6° |
| H3 | C4 | C3 | H16 | 90.1° | 163.1° |
| H4 | C5 | N | H8 | 145.1° | 90.0° |
| H4 | C5 | C | H10 | 78.0° | 96.0° |
| H4 | C5 | C | H11 | 163.4° | 145.0° |
| H5 | C5 | N | H8 | 27.3° | 30.7° |
| H5 | C5 | C | H10 | 39.9° | 24.7° |
| H5 | C5 | C | H11 | 78.8° | 94.3° |
| H6 | C7 | C8 | H7 | 0.0° | 0.1° |
| H7 | C8 | C9 | H17 | 0.1° | 0.0° |
| H10 | C | C1 | H12 | 69.9° | 40.9° |
| H10 | C | C1 | H13 | 48.0° | 77.9° |
| H11 | C | C1 | H12 | 171.5° | 159.8° |
| H11 | C | C1 | H13 | 70.6° | 41.0° |
| H12 | C1 | C2 | H14 | 56.8° | 41.3° |
| H12 | C1 | C2 | H15 | 175.6° | 77.1° |
| H13 | C1 | C2 | H14 | 61.0° | 160.1° |
| H13 | C1 | C2 | H15 | 57.7° | 41.7° |
| H14 | C2 | C3 | H16 | 73.9° | 147.7° |
| H15 | C2 | C3 | H16 | 167.4° | 94.0° |
