A1IS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.29Å | Aromatic |
| N1 | C11 | sing | 1.34Å | 1.30Å | Aromatic |
| N | C1 | sing | 1.34Å | 1.30Å | Aromatic |
| N | C | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | C2 | doub | 1.39Å | 1.55Å | Aromatic |
| C11 | N3 | sing | 1.38Å | 1.33Å | |
| C | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.42Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C1 | 112.1° | 109.3° |
| N2 | N1 | C11 | 106.9° | 110.0° |
| N2 | N1 | H7 | 126.5° | 125.1° |
| N2 | C1 | N | 127.8° | 134.2° |
| N2 | C1 | C2 | 111.8° | 106.7° |
| N1 | C11 | C2 | 110.0° | 107.6° |
| N1 | C11 | N3 | 115.0° | 126.2° |
| C11 | N1 | H7 | 126.6° | 125.0° |
| C1 | N | C | 122.8° | 121.6° |
| N | C1 | C2 | 120.3° | 119.1° |
| N | C | C4 | 120.5° | 122.7° |
| N | C | H8 | 119.8° | 118.6° |
| C1 | C2 | C11 | 98.9° | 106.5° |
| C1 | C2 | C3 | 117.6° | 118.5° |
| C2 | C11 | N3 | 134.7° | 126.2° |
| C11 | C2 | C3 | 141.9° | 135.0° |
| C11 | N3 | H5 | 109.5° | 120.0° |
| C11 | N3 | H6 | 109.5° | 120.1° |
| C | C4 | C3 | 120.9° | 120.4° |
| C | C4 | H2 | 119.6° | 119.8° |
| C4 | C | H8 | 119.7° | 118.7° |
| C2 | C3 | C4 | 117.1° | 117.8° |
| C2 | C3 | C5 | 137.6° | 121.1° |
| C4 | C3 | C5 | 105.3° | 121.1° |
| C3 | C4 | H2 | 119.5° | 119.8° |
| C3 | C5 | C6 | 106.7° | 120.1° |
| C3 | C5 | C10 | 130.8° | 120.1° |
| C6 | C5 | C10 | 122.2° | 119.7° |
| C5 | C6 | C7 | 119.5° | 119.8° |
| C5 | C6 | H1 | 120.2° | 120.1° |
| C5 | C10 | C9 | 120.6° | 119.8° |
| C5 | C10 | H4 | 119.7° | 120.1° |
| C6 | C7 | C8 | 117.5° | 120.1° |
| C7 | C6 | H1 | 120.2° | 120.1° |
| C6 | C7 | H10 | 121.2° | 119.9° |
| C10 | C9 | C8 | 118.2° | 120.2° |
| C10 | C9 | H3 | 120.9° | 120.0° |
| C9 | C10 | H4 | 119.7° | 120.1° |
| C7 | C8 | C9 | 121.8° | 120.3° |
| C7 | C8 | H9 | 119.1° | 119.9° |
| C8 | C7 | H10 | 121.2° | 119.9° |
| C8 | C9 | H3 | 120.9° | 119.9° |
| C9 | C8 | H9 | 119.1° | 119.9° |
| H5 | N3 | H6 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C11 | H7 | 180.0° | 180.0° |
| N1 | N2 | C1 | N | 177.4° | 180.0° |
| N1 | N2 | C1 | C2 | 0.0° | 0.0° |
| N2 | N1 | C11 | C2 | 5.3° | 0.0° |
| N2 | N1 | C11 | N3 | 179.5° | 180.0° |
| C1 | N2 | N1 | C11 | 3.5° | 0.0° |
| N2 | C1 | N | C2 | 177.2° | 180.0° |
| N2 | C1 | N | C | 176.3° | 179.6° |
| N2 | C1 | C2 | C11 | 2.8° | 0.0° |
| N2 | C1 | C2 | C3 | 171.8° | 180.0° |
| C1 | N2 | N1 | H7 | 176.5° | 180.0° |
| N1 | C11 | C2 | C1 | 5.0° | 0.0° |
| N1 | C11 | C2 | N3 | 173.9° | 180.0° |
| N1 | C11 | C2 | C3 | 169.1° | 180.0° |
| N1 | C11 | N3 | H5 | 180.0° | 172.0° |
| N1 | C11 | N3 | H6 | 60.0° | 8.0° |
| N | C1 | C2 | C11 | 179.5° | 180.0° |
| C1 | N | C | C4 | 0.8° | 0.7° |
| N | C1 | C2 | C3 | 10.5° | 0.0° |
| C1 | N | C | H8 | 179.3° | 180.0° |
| C | N | C1 | C2 | 6.5° | 0.4° |
| N | C | C4 | H8 | 180.0° | 179.3° |
| N | C | C4 | C3 | 3.7° | 0.6° |
| N | C | C4 | H2 | 176.3° | 179.7° |
| C1 | C2 | C11 | C3 | 164.1° | 180.0° |
| C1 | C2 | C11 | N3 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 7.5° | 0.0° |
| C1 | C2 | C3 | C5 | 169.3° | 180.0° |
| C11 | C2 | C3 | C4 | 169.7° | 180.0° |
| C11 | C2 | C3 | C5 | 7.1° | 0.0° |
| C2 | C11 | N3 | H5 | 6.3° | 8.1° |
| C2 | C11 | N3 | H6 | 113.7° | 172.0° |
| C2 | C11 | N1 | H7 | 174.8° | 180.0° |
| N3 | C11 | C2 | C3 | 17.0° | 0.0° |
| C11 | N3 | H5 | H6 | 120.0° | 179.9° |
| N3 | C11 | N1 | H7 | 0.5° | 0.0° |
| C | C4 | C3 | C2 | 0.7° | 0.3° |
| C | C4 | C3 | H2 | 180.0° | 179.7° |
| C | C4 | C3 | C5 | 177.0° | 179.7° |
| C2 | C3 | C4 | C5 | 177.8° | 180.0° |
| C2 | C3 | C5 | C6 | 138.0° | 123.6° |
| C2 | C3 | C5 | C10 | 47.8° | 56.6° |
| C2 | C3 | C4 | H2 | 179.3° | 179.9° |
| C4 | C3 | C5 | C6 | 39.1° | 56.4° |
| C4 | C3 | C5 | C10 | 135.1° | 123.4° |
| C3 | C4 | C | H8 | 176.4° | 180.0° |
| C3 | C5 | C6 | C10 | 174.8° | 179.8° |
| C3 | C5 | C6 | C7 | 171.5° | 179.7° |
| C3 | C5 | C10 | C9 | 169.8° | 179.7° |
| C3 | C5 | C6 | H1 | 8.5° | 0.2° |
| C5 | C3 | C4 | H2 | 2.9° | 0.1° |
| C3 | C5 | C10 | H4 | 10.2° | 0.3° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 3.6° | 0.1° |
| C5 | C6 | C7 | C8 | 1.9° | 0.1° |
| C6 | C5 | C10 | H4 | 176.4° | 179.9° |
| C5 | C6 | C7 | H10 | 178.1° | 180.0° |
| C10 | C5 | C6 | C7 | 3.3° | 0.1° |
| C5 | C10 | C9 | H4 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 2.5° | 0.0° |
| C10 | C5 | C6 | H1 | 176.7° | 180.0° |
| C5 | C10 | C9 | H3 | 177.4° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.1° |
| C6 | C7 | C8 | H9 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 1.2° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | H9 | 178.8° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 178.2° | 180.0° |
| C7 | C8 | C9 | H3 | 178.8° | 180.0° |
| C8 | C9 | C10 | H4 | 177.5° | 180.0° |
| C9 | C8 | C7 | H10 | 179.1° | 180.0° |
| H1 | C6 | C7 | H10 | 1.8° | 0.1° |
| H2 | C4 | C | H8 | 3.7° | 0.4° |
| H3 | C9 | C10 | H4 | 2.5° | 0.0° |
| H3 | C9 | C8 | H9 | 1.2° | 0.0° |
| H9 | C8 | C7 | H10 | 0.9° | 0.0° |
