A1BDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.54Å | 1.54Å | |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| C2 | N | sing | 1.49Å | 1.47Å | |
| N | C3 | sing | 1.49Å | 1.47Å | |
| C | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.50Å | 1.51Å | |
| C5 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.52Å | |
| C5 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 103.8° | 104.3° |
| C1 | C | C3 | 105.7° | 105.1° |
| C1 | C | H | 110.4° | 110.3° |
| C1 | C | H1 | 110.4° | 110.3° |
| C | C1 | H3 | 110.9° | 110.5° |
| C | C1 | H2 | 110.8° | 110.5° |
| C1 | C2 | N | 104.5° | 103.6° |
| C1 | C2 | C8 | 106.8° | 105.9° |
| C2 | C1 | H3 | 110.9° | 110.5° |
| C2 | C1 | H2 | 110.9° | 110.5° |
| C1 | C2 | H4 | 113.0° | 113.1° |
| C2 | N | C3 | 104.8° | 103.2° |
| N | C2 | C8 | 104.2° | 106.7° |
| C2 | N | H11 | 110.6° | 111.0° |
| N | C2 | H4 | 114.2° | 113.7° |
| N | C3 | C | 103.5° | 104.9° |
| N | C3 | C4 | 108.0° | 108.2° |
| C3 | N | H11 | 110.7° | 111.0° |
| N | C3 | H6 | 111.6° | 111.0° |
| C | C3 | C4 | 111.8° | 110.3° |
| C3 | C | H | 110.4° | 110.3° |
| C3 | C | H1 | 110.4° | 110.3° |
| C | C3 | H6 | 110.7° | 110.9° |
| C3 | C4 | C5 | 111.8° | 110.8° |
| C3 | C4 | H8 | 108.9° | 109.2° |
| C3 | C4 | H7 | 108.9° | 109.1° |
| C4 | C3 | H6 | 110.9° | 111.4° |
| C4 | C5 | N1 | 117.6° | 119.8° |
| C4 | C5 | C8 | 119.4° | 121.6° |
| C5 | C4 | H8 | 108.9° | 109.2° |
| C5 | C4 | H7 | 108.9° | 109.2° |
| C5 | N1 | C6 | 115.3° | 120.7° |
| N1 | C5 | C8 | 123.0° | 118.6° |
| N1 | C6 | N2 | 127.6° | 122.1° |
| N1 | C6 | H9 | 116.2° | 119.0° |
| C6 | N2 | C7 | 115.5° | 120.7° |
| N2 | C6 | H9 | 116.2° | 118.9° |
| N2 | C7 | C8 | 123.1° | 118.6° |
| N2 | C7 | H10 | 118.4° | 120.7° |
| C7 | C8 | C2 | 122.7° | 120.5° |
| C7 | C8 | C5 | 115.5° | 119.3° |
| C8 | C7 | H10 | 118.4° | 120.6° |
| C2 | C8 | C5 | 121.8° | 120.2° |
| C8 | C2 | H4 | 113.4° | 113.0° |
| H8 | C4 | H7 | 109.4° | 109.2° |
| H | C | H1 | 109.5° | 110.4° |
| H3 | C1 | H2 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H3 | 119.1° | 118.7° |
| C | C1 | C2 | H2 | 119.1° | 118.7° |
| C | C1 | C2 | N | 25.4° | 29.1° |
| C1 | C | C3 | N | 23.6° | 21.6° |
| C1 | C | C3 | H | 119.4° | 118.9° |
| C1 | C | C3 | H1 | 119.4° | 118.8° |
| C1 | C | C3 | C4 | 92.4° | 94.6° |
| C | C1 | C2 | C8 | 84.5° | 83.0° |
| C1 | C | H | H1 | 121.7° | 122.1° |
| C | C1 | H3 | H2 | 122.6° | 122.6° |
| C | C1 | C2 | H4 | 150.1° | 152.7° |
| C1 | C | C3 | H6 | 143.4° | 141.5° |
| C1 | C2 | N | C8 | 111.9° | 111.5° |
| C1 | C2 | N | H4 | 124.0° | 123.2° |
| C1 | C2 | N | C3 | 41.7° | 43.2° |
| C2 | C1 | C | C3 | 1.0° | 4.6° |
| C1 | C2 | C8 | C7 | 101.1° | 101.7° |
| C1 | C2 | C8 | H4 | 125.1° | 124.3° |
| C1 | C2 | C8 | C5 | 77.3° | 77.5° |
| C1 | C2 | N | H11 | 161.0° | 162.1° |
| C2 | C1 | C | H | 120.4° | 123.5° |
| C2 | C1 | C | H1 | 118.4° | 114.3° |
| C2 | C1 | H3 | H2 | 122.7° | 122.6° |
| C2 | N | C3 | H11 | 119.2° | 118.9° |
| C2 | N | C3 | C | 40.6° | 40.5° |
| C2 | N | C3 | C4 | 78.1° | 77.3° |
| N | C2 | C8 | C7 | 148.7° | 148.4° |
| N | C2 | C8 | H4 | 124.7° | 125.7° |
| N | C2 | C8 | C5 | 32.9° | 32.4° |
| N | C2 | C1 | H3 | 144.6° | 147.8° |
| N | C2 | C1 | H2 | 93.6° | 89.6° |
| C2 | N | C3 | H6 | 159.7° | 160.3° |
| N | C3 | C | C4 | 116.0° | 116.3° |
| N | C3 | C | H6 | 119.7° | 119.8° |
| N | C3 | C4 | H6 | 122.7° | 122.2° |
| N | C3 | C4 | C5 | 41.4° | 44.7° |
| C3 | N | C2 | C8 | 70.2° | 68.3° |
| N | C3 | C4 | H8 | 79.0° | 165.0° |
| N | C3 | C4 | H7 | 161.7° | 75.6° |
| N | C3 | C | H | 95.8° | 97.2° |
| N | C3 | C | H1 | 143.0° | 140.5° |
| C3 | N | C2 | H4 | 165.7° | 166.4° |
| C | C3 | C4 | H6 | 124.1° | 123.6° |
| C | C3 | C4 | C5 | 71.9° | 69.5° |
| C | C3 | C4 | H8 | 167.8° | 50.8° |
| C | C3 | C4 | H7 | 48.5° | 170.2° |
| C | C3 | N | H11 | 159.8° | 159.4° |
| C3 | C | H | H1 | 121.7° | 122.2° |
| C3 | C | C1 | H3 | 120.1° | 123.3° |
| C3 | C | C1 | H2 | 118.1° | 114.1° |
| C3 | C4 | C5 | H8 | 120.4° | 120.3° |
| C3 | C4 | C5 | H7 | 120.4° | 120.2° |
| C3 | C4 | C5 | N1 | 174.9° | 172.8° |
| C3 | C4 | C5 | C8 | 4.2° | 7.3° |
| C3 | C4 | H8 | H7 | 119.0° | 119.3° |
| C4 | C3 | N | H11 | 41.1° | 41.7° |
| C4 | C3 | C | H | 148.2° | 146.5° |
| C4 | C3 | C | H1 | 27.0° | 24.2° |
| C4 | C5 | N1 | C8 | 179.1° | 179.9° |
| C4 | C5 | N1 | C6 | 178.1° | 179.5° |
| C4 | C5 | C8 | C7 | 178.8° | 179.2° |
| C4 | C5 | C8 | C2 | 0.3° | 1.6° |
| C5 | C4 | H8 | H7 | 118.9° | 119.4° |
| C5 | C4 | C3 | H6 | 164.0° | 166.9° |
| C5 | N1 | C6 | N2 | 0.7° | 0.1° |
| N1 | C5 | C8 | C7 | 0.2° | 0.7° |
| N1 | C5 | C8 | C2 | 178.7° | 178.6° |
| N1 | C5 | C4 | H8 | 64.7° | 52.4° |
| N1 | C5 | C4 | H7 | 54.6° | 67.0° |
| C5 | N1 | C6 | H9 | 179.3° | 179.9° |
| N1 | C6 | N2 | H9 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 0.4° | 0.4° |
| C6 | N1 | C5 | C8 | 1.0° | 0.4° |
| C6 | N2 | C7 | C8 | 1.3° | 0.1° |
| C6 | N2 | C7 | H10 | 178.7° | 179.9° |
| N2 | C7 | C8 | H10 | 180.0° | 180.0° |
| N2 | C7 | C8 | C2 | 177.5° | 178.8° |
| N2 | C7 | C8 | C5 | 1.0° | 0.5° |
| C7 | N2 | C6 | H9 | 179.6° | 179.7° |
| C7 | C8 | C2 | C5 | 178.4° | 179.2° |
| C7 | C8 | C2 | H4 | 24.0° | 22.6° |
| C2 | C8 | C7 | H10 | 2.5° | 1.2° |
| C8 | C2 | N | H11 | 49.1° | 50.6° |
| C8 | C2 | C1 | H3 | 34.6° | 35.7° |
| C8 | C2 | C1 | H2 | 156.4° | 158.3° |
| C8 | C5 | C4 | H8 | 116.2° | 127.7° |
| C8 | C5 | C4 | H7 | 124.5° | 112.9° |
| C5 | C8 | C7 | H10 | 179.0° | 179.5° |
| C5 | C8 | C2 | H4 | 157.6° | 158.1° |
| H8 | C4 | C3 | H6 | 43.7° | 72.8° |
| H7 | C4 | C3 | H6 | 75.6° | 46.6° |
| H11 | N | C2 | H4 | 75.1° | 74.7° |
| H11 | N | C3 | H6 | 81.1° | 80.8° |
| H | C | C1 | H3 | 120.5° | 117.8° |
| H | C | C1 | H2 | 1.3° | 4.8° |
| H | C | C3 | H6 | 24.0° | 22.6° |
| H1 | C | C1 | H3 | 0.7° | 4.4° |
| H1 | C | C1 | H2 | 122.5° | 127.0° |
| H1 | C | C3 | H6 | 97.2° | 99.7° |
| H3 | C1 | C2 | H4 | 90.7° | 88.6° |
| H2 | C1 | C2 | H4 | 31.1° | 34.0° |
