A1ISS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C5 | C | doub | 1.36Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N | sing | 1.34Å | 1.44Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.30Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C11 | 100.1° | 108.6° |
| N2 | N1 | C10 | 116.2° | 108.3° |
| N2 | N1 | H1 | 121.9° | 125.9° |
| N2 | C11 | C9 | 115.0° | 108.1° |
| N2 | C11 | H6 | 122.5° | 125.9° |
| N1 | C10 | C9 | 103.1° | 107.6° |
| C10 | N1 | H1 | 121.9° | 125.8° |
| N1 | C10 | H5 | 128.4° | 126.2° |
| C11 | C9 | C10 | 105.0° | 107.5° |
| C11 | C9 | C6 | 128.8° | 126.2° |
| C9 | C11 | H6 | 122.5° | 126.0° |
| C10 | C9 | C6 | 126.0° | 126.3° |
| C9 | C10 | H5 | 128.4° | 126.2° |
| C9 | C6 | C7 | 122.3° | 121.1° |
| C9 | C6 | C4 | 123.0° | 121.1° |
| C7 | C6 | C4 | 114.2° | 117.8° |
| C6 | C7 | C8 | 121.1° | 119.7° |
| C6 | C7 | H4 | 119.4° | 120.2° |
| C6 | C4 | C5 | 122.3° | 121.3° |
| C6 | C4 | C3 | 126.2° | 119.0° |
| C4 | C5 | C | 118.9° | 119.7° |
| C5 | C4 | C3 | 107.8° | 119.7° |
| C4 | C5 | H3 | 120.5° | 120.2° |
| C5 | C | C1 | 121.5° | 120.8° |
| C | C5 | H3 | 120.6° | 120.1° |
| C5 | C | H7 | 119.3° | 119.6° |
| C7 | C8 | N | 122.8° | 121.9° |
| C8 | C7 | H4 | 119.5° | 120.2° |
| C7 | C8 | H8 | 118.6° | 119.1° |
| C4 | C3 | N | 112.1° | 119.9° |
| C4 | C3 | C2 | 134.7° | 119.1° |
| C | C1 | C2 | 122.4° | 121.0° |
| C1 | C | H7 | 119.2° | 119.6° |
| C | C1 | H9 | 118.8° | 119.5° |
| C8 | N | C3 | 121.5° | 121.8° |
| N | C8 | H8 | 118.6° | 119.0° |
| N | C3 | C2 | 113.1° | 121.0° |
| C3 | C2 | C1 | 113.7° | 119.7° |
| C3 | C2 | H2 | 123.1° | 120.1° |
| C1 | C2 | H2 | 123.1° | 120.1° |
| C2 | C1 | H9 | 118.8° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C10 | H1 | 180.0° | 179.8° |
| N1 | N2 | C11 | C9 | 3.3° | 0.3° |
| N2 | N1 | C10 | C9 | 5.5° | 0.2° |
| N2 | N1 | C10 | H5 | 174.5° | 179.7° |
| N1 | N2 | C11 | H6 | 176.7° | 179.8° |
| C11 | N2 | N1 | C10 | 1.6° | 0.0° |
| N2 | C11 | C9 | H6 | 180.0° | 180.0° |
| N2 | C11 | C9 | C10 | 6.7° | 0.4° |
| N2 | C11 | C9 | C6 | 178.1° | 180.0° |
| C11 | N2 | N1 | H1 | 178.4° | 179.7° |
| N1 | C10 | C9 | C11 | 6.8° | 0.4° |
| N1 | C10 | C9 | H5 | 180.0° | 179.9° |
| N1 | C10 | C9 | C6 | 177.8° | 180.0° |
| C11 | C9 | C10 | C6 | 175.4° | 179.6° |
| C11 | C9 | C6 | C7 | 144.1° | 130.5° |
| C11 | C9 | C6 | C4 | 27.7° | 49.5° |
| C11 | C9 | C10 | H5 | 173.2° | 179.5° |
| C10 | C9 | C6 | C7 | 41.7° | 49.9° |
| C10 | C9 | C6 | C4 | 146.5° | 130.1° |
| C9 | C10 | N1 | H1 | 174.5° | 180.0° |
| C10 | C9 | C11 | H6 | 173.3° | 179.7° |
| C9 | C6 | C7 | C4 | 172.5° | 180.0° |
| C9 | C6 | C4 | C5 | 14.3° | 0.1° |
| C9 | C6 | C7 | C8 | 179.0° | 180.0° |
| C9 | C6 | C4 | C3 | 169.7° | 180.0° |
| C9 | C6 | C7 | H4 | 1.0° | 0.1° |
| C6 | C9 | C10 | H5 | 2.2° | 0.1° |
| C6 | C9 | C11 | H6 | 1.9° | 0.0° |
| C7 | C6 | C4 | C5 | 173.3° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C4 | C3 | 17.8° | 0.0° |
| C6 | C7 | C8 | N | 1.1° | 0.1° |
| C6 | C7 | C8 | H8 | 178.9° | 180.0° |
| C6 | C4 | C5 | C3 | 159.4° | 179.9° |
| C6 | C4 | C5 | C | 170.4° | 179.7° |
| C4 | C6 | C7 | C8 | 8.5° | 0.0° |
| C6 | C4 | C3 | N | 15.6° | 0.0° |
| C6 | C4 | C3 | C2 | 168.0° | 180.0° |
| C6 | C4 | C5 | H3 | 9.6° | 0.0° |
| C4 | C6 | C7 | H4 | 171.5° | 179.9° |
| C4 | C5 | C | H3 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 8.8° | 0.4° |
| C5 | C4 | C3 | N | 174.0° | 179.9° |
| C5 | C4 | C3 | C2 | 9.6° | 0.1° |
| C4 | C5 | C | H7 | 171.2° | 180.0° |
| C | C5 | C4 | C3 | 11.0° | 0.4° |
| C5 | C | C1 | H7 | 180.0° | 179.6° |
| C5 | C | C1 | C2 | 1.8° | 0.1° |
| C5 | C | C1 | H9 | 178.2° | 179.9° |
| C7 | C8 | N | H8 | 180.0° | 180.0° |
| C7 | C8 | N | C3 | 3.2° | 0.1° |
| C4 | C3 | N | C8 | 4.4° | 0.1° |
| C4 | C3 | N | C2 | 177.2° | 180.0° |
| C4 | C3 | C2 | C1 | 3.5° | 0.2° |
| C4 | C3 | C2 | H2 | 176.5° | 180.0° |
| C3 | C4 | C5 | H3 | 169.0° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.2° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C | C5 | H3 | 171.2° | 180.0° |
| C8 | N | C3 | C2 | 178.4° | 180.0° |
| N | C8 | C7 | H4 | 178.9° | 180.0° |
| N | C3 | C2 | C1 | 179.9° | 179.8° |
| N | C3 | C2 | H2 | 0.1° | 0.0° |
| C3 | N | C8 | H8 | 176.8° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | H9 | 178.8° | 179.8° |
| C2 | C1 | C | H7 | 178.2° | 179.7° |
| H1 | N1 | C10 | H5 | 5.5° | 0.1° |
| H2 | C2 | C1 | H9 | 1.3° | 0.0° |
| H3 | C5 | C | H7 | 8.8° | 0.3° |
| H4 | C7 | C8 | H8 | 1.1° | 0.1° |
| H7 | C | C1 | H9 | 1.9° | 0.3° |
