A1AJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 109.3° | 109.5° |
| C | C1 | C2 | 108.4° | 109.5° |
| C | C1 | H3 | 110.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| N | C1 | C2 | 106.2° | 109.4° |
| C1 | N | H4 | 109.5° | 111.0° |
| C1 | N | H12 | 109.4° | 111.0° |
| N | C1 | H3 | 111.4° | 109.5° |
| C1 | C2 | C3 | 131.9° | 126.8° |
| C1 | C2 | N3 | 119.6° | 126.7° |
| C2 | C1 | H3 | 110.9° | 109.5° |
| C2 | C3 | N1 | 105.0° | 106.1° |
| C3 | C2 | N3 | 108.3° | 106.5° |
| C2 | C3 | H6 | 127.5° | 127.0° |
| C3 | N1 | N2 | 110.4° | 108.1° |
| C3 | N1 | C4 | 129.2° | 126.0° |
| N1 | C3 | H6 | 127.5° | 126.9° |
| N1 | N2 | N3 | 107.1° | 110.2° |
| N2 | N1 | C4 | 119.6° | 125.9° |
| N2 | N3 | C2 | 109.1° | 109.1° |
| N1 | C4 | C5 | 119.6° | 120.1° |
| N1 | C4 | C9 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C5 | C4 | C9 | 120.3° | 119.9° |
| C4 | C5 | H7 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C5 | H7 | 120.3° | 120.0° |
| C5 | C6 | H8 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.2° |
| C7 | C6 | H8 | 119.9° | 120.0° |
| C6 | C7 | H9 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.0° |
| C8 | C7 | H9 | 120.0° | 119.9° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C8 | C9 | C4 | 119.4° | 119.9° |
| C9 | C8 | H10 | 119.8° | 120.0° |
| C8 | C9 | H11 | 120.3° | 120.1° |
| C4 | C9 | H11 | 120.3° | 120.0° |
| H4 | N | H12 | 109.5° | 111.0° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C2 | 116.7° | 120.0° |
| C | C1 | N | H3 | 122.5° | 120.0° |
| C | C1 | C2 | H3 | 121.5° | 120.1° |
| C | C1 | C2 | C3 | 124.5° | 124.5° |
| C | C1 | C2 | N3 | 59.6° | 55.1° |
| C | C1 | N | H4 | 180.0° | 60.0° |
| C | C1 | N | H12 | 60.0° | 176.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| N | C1 | C2 | H3 | 121.1° | 120.0° |
| N | C1 | C2 | C3 | 118.1° | 4.5° |
| N | C1 | C2 | N3 | 57.7° | 175.0° |
| C1 | N | H4 | H12 | 120.0° | 124.0° |
| N | C1 | C | H2 | 180.0° | 60.0° |
| N | C1 | C | H | 60.0° | 60.0° |
| N | C1 | C | H1 | 60.0° | 180.0° |
| C1 | C2 | C3 | N3 | 176.2° | 179.6° |
| C1 | C2 | C3 | N1 | 174.6° | 179.9° |
| C1 | C2 | N3 | N2 | 176.3° | 180.0° |
| C2 | C1 | N | H4 | 63.3° | 180.0° |
| C2 | C1 | N | H12 | 56.7° | 56.0° |
| C2 | C1 | C | H2 | 64.7° | 180.0° |
| C2 | C1 | C | H | 175.3° | 60.0° |
| C2 | C1 | C | H1 | 55.3° | 60.1° |
| C1 | C2 | C3 | H6 | 5.4° | 0.4° |
| C2 | C3 | N1 | H6 | 180.0° | 179.7° |
| C2 | C3 | N1 | N2 | 2.2° | 0.0° |
| C3 | C2 | N3 | N2 | 0.4° | 0.4° |
| C2 | C3 | N1 | C4 | 166.9° | 179.7° |
| C3 | C2 | C1 | H3 | 3.0° | 115.4° |
| C3 | N1 | N2 | C4 | 170.3° | 179.7° |
| C3 | N1 | N2 | N3 | 2.0° | 0.3° |
| N1 | C3 | C2 | N3 | 1.5° | 0.2° |
| C3 | N1 | C4 | C5 | 127.3° | 179.7° |
| C3 | N1 | C4 | C9 | 48.3° | 0.6° |
| N1 | N2 | N3 | C2 | 1.0° | 0.4° |
| N2 | N1 | C4 | C5 | 41.0° | 0.1° |
| N2 | N1 | C4 | C9 | 143.5° | 179.8° |
| N2 | N1 | C3 | H6 | 177.8° | 179.7° |
| N3 | N2 | N1 | C4 | 168.3° | 180.0° |
| N3 | C2 | C1 | H3 | 178.9° | 65.0° |
| N3 | C2 | C3 | H6 | 178.5° | 180.0° |
| N1 | C4 | C5 | C9 | 175.5° | 179.7° |
| N1 | C4 | C5 | C6 | 173.1° | 179.9° |
| N1 | C4 | C9 | C8 | 172.9° | 179.8° |
| N1 | C4 | C5 | H7 | 6.9° | 0.1° |
| C4 | N1 | C3 | H6 | 13.1° | 0.0° |
| N1 | C4 | C9 | H11 | 7.1° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C9 | C8 | 2.6° | 0.5° |
| C4 | C5 | C6 | H8 | 179.9° | 179.9° |
| C5 | C4 | C9 | H11 | 177.4° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.0° | 0.0° |
| C6 | C5 | C4 | C9 | 2.5° | 0.3° |
| C5 | C6 | C7 | H9 | 178.0° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.9° | 0.3° |
| C7 | C6 | C5 | H7 | 179.9° | 179.9° |
| C6 | C7 | C8 | H10 | 178.1° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 0.4° | 0.6° |
| C8 | C7 | C6 | H8 | 178.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C8 | C9 | C4 | H11 | 180.0° | 179.5° |
| C9 | C8 | C7 | H9 | 178.2° | 179.7° |
| C9 | C4 | C5 | H7 | 177.6° | 179.8° |
| C4 | C9 | C8 | H10 | 179.6° | 179.8° |
| H7 | C5 | C6 | H8 | 0.1° | 0.0° |
| H8 | C6 | C7 | H9 | 2.0° | 0.1° |
| H9 | C7 | C8 | H10 | 1.9° | 0.0° |
| H10 | C8 | C9 | H11 | 0.4° | 0.3° |
| H4 | N | C1 | H3 | 57.5° | 60.0° |
| H12 | N | C1 | H3 | 177.5° | 64.0° |
| H3 | C1 | C | H2 | 57.0° | 60.0° |
| H3 | C1 | C | H | 63.0° | 180.0° |
| H3 | C1 | C | H1 | 177.0° | 60.0° |
| H2 | C | H | H1 | 120.0° | 119.9° |
