913
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.40Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| N2 | N8 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| N1 | H11N | sing | 1.01Å | 1.00Å | |
| N1 | H12N | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 113.6° | 109.4° |
| N1 | C1 | H11C | 108.4° | 109.5° |
| N1 | C1 | H12C | 108.5° | 109.5° |
| C1 | N1 | H11N | 109.5° | 111.0° |
| C1 | N1 | H12N | 109.4° | 110.9° |
| C1 | C2 | C3 | 117.1° | 120.0° |
| C1 | C2 | C11 | 128.7° | 119.9° |
| C2 | C1 | H11C | 108.4° | 109.4° |
| C2 | C1 | H12C | 108.4° | 109.5° |
| C3 | C2 | C11 | 113.9° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.2° |
| C2 | C3 | H3 | 119.4° | 119.9° |
| C2 | C11 | C6 | 125.8° | 119.9° |
| C2 | C11 | H11 | 117.1° | 120.1° |
| C6 | N2 | C7 | 126.7° | 126.0° |
| C6 | N2 | N8 | 119.0° | 126.1° |
| N2 | C6 | C5 | 114.4° | 120.1° |
| N2 | C6 | C11 | 127.4° | 120.0° |
| C7 | N2 | N8 | 114.3° | 107.9° |
| N2 | C7 | C8 | 106.1° | 107.7° |
| N2 | C7 | H7 | 127.0° | 126.2° |
| N2 | N8 | C9 | 101.7° | 108.2° |
| C3 | C4 | C5 | 123.3° | 120.0° |
| C4 | C3 | H3 | 119.4° | 119.9° |
| C3 | C4 | H4 | 118.4° | 120.0° |
| C4 | C5 | C6 | 117.6° | 119.9° |
| C5 | C4 | H4 | 118.3° | 120.0° |
| C4 | C5 | H5 | 121.2° | 120.1° |
| C5 | C6 | C11 | 118.2° | 119.9° |
| C6 | C5 | H5 | 121.2° | 120.0° |
| C6 | C11 | H11 | 117.1° | 120.0° |
| C7 | C8 | C9 | 103.4° | 107.9° |
| C8 | C7 | H7 | 127.0° | 126.1° |
| C7 | C8 | H8 | 128.3° | 126.0° |
| C8 | C9 | N8 | 114.2° | 108.3° |
| C9 | C8 | H8 | 128.3° | 126.1° |
| C8 | C9 | H9 | 122.9° | 125.9° |
| N8 | C9 | H9 | 122.9° | 125.9° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11N | N1 | H12N | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H11C | 120.6° | 120.0° |
| N1 | C1 | C2 | H12C | 120.6° | 120.0° |
| N1 | C1 | C2 | C3 | 151.2° | 90.0° |
| N1 | C1 | C2 | C11 | 22.5° | 90.3° |
| N1 | C1 | H11C | H12C | 118.1° | 120.0° |
| C1 | N1 | H11N | H12N | 120.0° | 123.9° |
| C1 | C2 | C3 | C11 | 174.6° | 179.7° |
| C1 | C2 | C3 | C4 | 175.0° | 180.0° |
| C1 | C2 | C11 | C6 | 175.6° | 179.8° |
| C2 | C1 | H11C | H12C | 118.1° | 120.0° |
| C2 | C1 | N1 | H11N | 180.0° | 56.1° |
| C2 | C1 | N1 | H12N | 60.0° | 179.9° |
| C1 | C2 | C3 | H3 | 5.0° | 0.1° |
| C1 | C2 | C11 | H11 | 4.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C11 | C6 | 1.8° | 0.5° |
| C3 | C2 | C1 | H11C | 30.6° | 30.0° |
| C3 | C2 | C1 | H12C | 88.2° | 150.0° |
| C3 | C2 | C11 | H11 | 178.2° | 179.7° |
| C2 | C3 | C4 | H4 | 178.6° | 179.9° |
| C2 | C11 | C6 | N2 | 179.4° | 179.7° |
| C11 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | C11 | C6 | C5 | 1.3° | 0.5° |
| C2 | C11 | C6 | H11 | 180.0° | 179.8° |
| C11 | C2 | C1 | H11C | 143.1° | 149.7° |
| C11 | C2 | C1 | H12C | 98.2° | 29.7° |
| C11 | C2 | C3 | H3 | 179.6° | 179.8° |
| C6 | N2 | C7 | N8 | 179.4° | 179.7° |
| N2 | C6 | C5 | C4 | 177.7° | 180.0° |
| N2 | C6 | C5 | C11 | 178.4° | 179.8° |
| C6 | N2 | C7 | C8 | 175.3° | 179.9° |
| C6 | N2 | N8 | C9 | 173.7° | 179.9° |
| N2 | C6 | C11 | H11 | 0.6° | 0.1° |
| C6 | N2 | C7 | H7 | 4.7° | 0.2° |
| N2 | C6 | C5 | H5 | 2.3° | 0.1° |
| C7 | N2 | C6 | C5 | 34.4° | 5.1° |
| C7 | N2 | C6 | C11 | 147.4° | 174.7° |
| N2 | C7 | C8 | H7 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | N2 | N8 | C9 | 5.7° | 0.4° |
| N2 | C7 | C8 | H8 | 179.6° | 179.9° |
| N8 | N2 | C6 | C5 | 146.3° | 175.3° |
| N8 | N2 | C6 | C11 | 32.0° | 4.9° |
| N8 | N2 | C7 | C8 | 4.0° | 0.3° |
| N2 | N8 | C9 | C8 | 5.4° | 0.4° |
| N8 | N2 | C7 | H7 | 176.0° | 179.8° |
| N2 | N8 | C9 | H9 | 174.6° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.0° | 0.1° |
| C3 | C4 | C5 | H5 | 178.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C11 | 0.7° | 0.2° |
| C5 | C4 | C3 | H3 | 178.6° | 179.9° |
| C5 | C6 | C11 | H11 | 178.7° | 179.7° |
| C6 | C5 | C4 | H4 | 178.0° | 180.0° |
| C11 | C6 | C5 | H5 | 179.3° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N8 | 3.3° | 0.2° |
| C7 | C8 | C9 | H9 | 176.7° | 180.0° |
| C8 | C9 | N8 | H9 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 179.5° | 179.9° |
| N8 | C9 | C8 | H8 | 176.7° | 179.8° |
| H11C | C1 | N1 | H11N | 59.4° | 176.0° |
| H11C | C1 | N1 | H12N | 60.6° | 60.0° |
| H12C | C1 | N1 | H11N | 59.4° | 63.9° |
| H12C | C1 | N1 | H12N | 179.4° | 60.1° |
| H3 | C3 | C4 | H4 | 1.4° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H4 | C4 | C5 | H5 | 2.0° | 0.1° |
| H8 | C8 | C9 | H9 | 3.3° | 0.0° |
