A1IST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.42Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.42Å | 1.44Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.52Å | |
| C1 | N2 | sing | 1.37Å | 1.21Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.42Å | Aromatic |
| N2 | C | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N | sing | 1.28Å | 1.38Å | Aromatic |
| C | N | doub | 1.31Å | 1.35Å | Aromatic |
| C | C11 | sing | 1.51Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C4 | 117.2° | 119.8° |
| C7 | C8 | C9 | 122.7° | 121.0° |
| C8 | C7 | H7 | 121.4° | 120.1° |
| C7 | C8 | H8 | 118.6° | 119.5° |
| C7 | C4 | N3 | 118.0° | 121.0° |
| C7 | C4 | C3 | 120.1° | 119.0° |
| C4 | C7 | H7 | 121.4° | 120.1° |
| C8 | C9 | C10 | 120.3° | 120.8° |
| C9 | C8 | H8 | 118.6° | 119.4° |
| C8 | C9 | H9 | 119.8° | 119.7° |
| C4 | N3 | C5 | 120.9° | 121.8° |
| N3 | C4 | C3 | 121.3° | 120.0° |
| N3 | C5 | C6 | 119.7° | 121.9° |
| N3 | C5 | H1 | 120.2° | 119.0° |
| C4 | C3 | C10 | 120.3° | 119.7° |
| C4 | C3 | C2 | 117.8° | 118.9° |
| C5 | C6 | C2 | 123.7° | 119.5° |
| C6 | C5 | H1 | 120.2° | 119.0° |
| C5 | C6 | H2 | 118.1° | 120.2° |
| C9 | C10 | C3 | 118.8° | 119.6° |
| C10 | C9 | H9 | 119.8° | 119.5° |
| C9 | C10 | H10 | 120.6° | 120.2° |
| C10 | C3 | C2 | 121.9° | 121.3° |
| C3 | C10 | H10 | 120.6° | 120.2° |
| C3 | C2 | C6 | 116.5° | 117.8° |
| C3 | C2 | C1 | 112.7° | 121.1° |
| C6 | C2 | C1 | 130.8° | 121.1° |
| C2 | C6 | H2 | 118.1° | 120.2° |
| C2 | C1 | N2 | 145.8° | 126.6° |
| C2 | C1 | N1 | 104.4° | 126.5° |
| N2 | C1 | N1 | 108.7° | 106.9° |
| C1 | N2 | C | 110.3° | 105.9° |
| C1 | N2 | H6 | 124.9° | 127.1° |
| C1 | N1 | N | 107.1° | 109.6° |
| N2 | C | N | 110.5° | 107.6° |
| N2 | C | C11 | 123.9° | 126.2° |
| C | N2 | H6 | 124.8° | 127.1° |
| N1 | N | C | 102.9° | 110.0° |
| N | C | C11 | 125.6° | 126.2° |
| C | C11 | H3 | 109.5° | 109.5° |
| C | C11 | H4 | 109.5° | 109.5° |
| C | C11 | H5 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C4 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C4 | N3 | 175.6° | 180.0° |
| C8 | C7 | C4 | C3 | 4.5° | 0.0° |
| C7 | C8 | C9 | C10 | 6.3° | 0.0° |
| C7 | C8 | C9 | H9 | 173.7° | 179.9° |
| C4 | C7 | C8 | C9 | 2.3° | 0.1° |
| C7 | C4 | N3 | C3 | 171.0° | 180.0° |
| C7 | C4 | N3 | C5 | 175.3° | 179.7° |
| C7 | C4 | C3 | C10 | 7.5° | 0.0° |
| C7 | C4 | C3 | C2 | 174.6° | 180.0° |
| C4 | C7 | C8 | H8 | 177.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C3 | 3.2° | 0.0° |
| C9 | C8 | C7 | H7 | 177.8° | 179.9° |
| C8 | C9 | C10 | H10 | 176.8° | 180.0° |
| C4 | N3 | C5 | C6 | 2.8° | 0.3° |
| N3 | C4 | C3 | C10 | 178.3° | 180.0° |
| N3 | C4 | C3 | C2 | 3.7° | 0.0° |
| C4 | N3 | C5 | H1 | 177.2° | 179.7° |
| N3 | C4 | C7 | H7 | 4.4° | 0.1° |
| C5 | N3 | C4 | C3 | 4.2° | 0.3° |
| N3 | C5 | C6 | H1 | 180.0° | 179.9° |
| N3 | C5 | C6 | C2 | 0.9° | 0.0° |
| N3 | C5 | C6 | H2 | 179.1° | 179.9° |
| C4 | C3 | C10 | C9 | 3.5° | 0.0° |
| C4 | C3 | C10 | C2 | 177.8° | 180.0° |
| C4 | C3 | C2 | C6 | 1.9° | 0.3° |
| C4 | C3 | C2 | C1 | 177.3° | 180.0° |
| C3 | C4 | C7 | H7 | 175.5° | 179.9° |
| C4 | C3 | C10 | H10 | 176.5° | 180.0° |
| C5 | C6 | C2 | C3 | 0.6° | 0.3° |
| C5 | C6 | C2 | H2 | 180.0° | 179.9° |
| C5 | C6 | C2 | C1 | 178.4° | 180.0° |
| C9 | C10 | C3 | H10 | 180.0° | 179.9° |
| C9 | C10 | C3 | C2 | 178.7° | 180.0° |
| C10 | C9 | C8 | H8 | 173.7° | 180.0° |
| C10 | C3 | C2 | C6 | 179.8° | 179.7° |
| C10 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C10 | C9 | H9 | 176.8° | 180.0° |
| C3 | C2 | C6 | C1 | 179.0° | 179.7° |
| C3 | C2 | C1 | N2 | 26.6° | 180.0° |
| C3 | C2 | C1 | N1 | 168.3° | 0.3° |
| C3 | C2 | C6 | H2 | 179.5° | 179.8° |
| C2 | C3 | C10 | H10 | 1.3° | 0.1° |
| C6 | C2 | C1 | N2 | 154.4° | 0.3° |
| C6 | C2 | C1 | N1 | 10.7° | 179.4° |
| C2 | C6 | C5 | H1 | 179.1° | 180.0° |
| C2 | C1 | N2 | N1 | 164.8° | 179.7° |
| C2 | C1 | N2 | C | 169.8° | 179.8° |
| C2 | C1 | N1 | N | 177.6° | 179.8° |
| C1 | C2 | C6 | H2 | 1.6° | 0.1° |
| C2 | C1 | N2 | H6 | 10.1° | 0.3° |
| C1 | N2 | C | H6 | 180.0° | 180.0° |
| N2 | C1 | N1 | N | 6.4° | 0.0° |
| C1 | N2 | C | N | 1.9° | 0.0° |
| C1 | N2 | C | C11 | 177.0° | 180.0° |
| N1 | C1 | N2 | C | 5.1° | 0.0° |
| C1 | N1 | N | C | 4.8° | 0.0° |
| N1 | C1 | N2 | H6 | 174.9° | 180.0° |
| N2 | C | N | N1 | 2.1° | 0.0° |
| N2 | C | N | C11 | 179.0° | 180.0° |
| N2 | C | C11 | H3 | 178.8° | 90.1° |
| N2 | C | C11 | H4 | 58.8° | 30.0° |
| N2 | C | C11 | H5 | 61.2° | 149.9° |
| N1 | N | C | C11 | 178.9° | 180.0° |
| N | C | C11 | H3 | 0.0° | 90.0° |
| N | C | C11 | H4 | 120.0° | 150.0° |
| N | C | C11 | H5 | 120.0° | 30.0° |
| N | C | N2 | H6 | 178.0° | 180.0° |
| C | C11 | H3 | H4 | 120.0° | 120.0° |
| C | C11 | H3 | H5 | 120.0° | 120.0° |
| C | C11 | H4 | H5 | 120.0° | 119.9° |
| C11 | C | N2 | H6 | 3.0° | 0.0° |
| H1 | C5 | C6 | H2 | 0.9° | 0.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 2.2° | 0.1° |
| H8 | C8 | C9 | H9 | 6.3° | 0.0° |
| H9 | C9 | C10 | H10 | 3.2° | 0.0° |
