A1ISZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C1 | sing | 1.38Å | 1.35Å | |
| C1 | N | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N | C | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.47Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.34Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.42Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | N | 114.4° | 119.1° |
| N3 | C1 | N1 | 121.7° | 119.0° |
| C1 | N3 | H5 | 109.5° | 119.9° |
| C1 | N3 | H6 | 109.4° | 120.1° |
| N | C1 | N1 | 123.8° | 121.9° |
| C1 | N | C | 118.4° | 120.9° |
| C1 | N1 | C2 | 119.0° | 120.8° |
| N | C | C3 | 119.1° | 119.0° |
| N | C | H8 | 120.5° | 120.5° |
| N1 | C2 | C3 | 118.7° | 119.1° |
| N1 | C2 | H7 | 120.6° | 120.5° |
| C | C3 | C2 | 121.0° | 118.3° |
| C | C3 | C4 | 117.3° | 120.9° |
| C3 | C | H8 | 120.5° | 120.5° |
| C2 | C3 | C4 | 121.5° | 120.9° |
| C3 | C2 | H7 | 120.7° | 120.5° |
| C3 | C4 | C5 | 120.5° | 120.4° |
| C3 | C4 | C9 | 121.5° | 120.3° |
| C5 | C4 | C9 | 118.0° | 119.3° |
| C4 | C5 | C6 | 122.3° | 120.8° |
| C4 | C5 | H1 | 118.8° | 119.6° |
| C4 | C9 | N2 | 118.3° | 121.0° |
| C4 | C9 | C8 | 115.7° | 119.0° |
| C5 | C6 | C7 | 121.2° | 121.0° |
| C6 | C5 | H1 | 118.8° | 119.6° |
| C5 | C6 | H2 | 119.4° | 119.5° |
| C9 | N2 | C10 | 119.2° | 121.3° |
| N2 | C9 | C8 | 125.8° | 120.0° |
| N2 | C10 | C11 | 120.7° | 121.7° |
| N2 | C10 | H9 | 119.6° | 119.1° |
| C9 | C8 | C7 | 124.1° | 119.8° |
| C9 | C8 | C12 | 112.6° | 119.0° |
| C10 | C11 | C12 | 121.2° | 119.9° |
| C10 | C11 | H3 | 119.4° | 120.1° |
| C11 | C10 | H9 | 119.7° | 119.2° |
| C6 | C7 | C8 | 118.6° | 120.0° |
| C7 | C6 | H2 | 119.4° | 119.5° |
| C6 | C7 | H4 | 120.7° | 120.0° |
| C7 | C8 | C12 | 123.2° | 121.2° |
| C8 | C7 | H4 | 120.7° | 120.0° |
| C8 | C12 | C11 | 120.0° | 118.1° |
| C8 | C12 | H10 | 120.0° | 120.9° |
| C12 | C11 | H3 | 119.4° | 120.0° |
| C11 | C12 | H10 | 120.0° | 121.0° |
| H5 | N3 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | N | N1 | 176.7° | 179.9° |
| N3 | C1 | N | C | 177.7° | 180.0° |
| N3 | C1 | N1 | C2 | 176.0° | 180.0° |
| C1 | N3 | H5 | H6 | 120.0° | 179.9° |
| N | C1 | N1 | C2 | 0.5° | 0.0° |
| C1 | N | C | C3 | 0.8° | 0.0° |
| N | C1 | N3 | H5 | 0.0° | 0.0° |
| N | C1 | N3 | H6 | 120.0° | 180.0° |
| C1 | N | C | H8 | 179.2° | 180.0° |
| N1 | C1 | N | C | 1.0° | 0.0° |
| C1 | N1 | C2 | C3 | 2.1° | 0.0° |
| N1 | C1 | N3 | H5 | 176.8° | 179.9° |
| N1 | C1 | N3 | H6 | 63.2° | 0.0° |
| C1 | N1 | C2 | H7 | 177.9° | 180.0° |
| N | C | C3 | H8 | 180.0° | 180.0° |
| N | C | C3 | C2 | 0.8° | 0.0° |
| N | C | C3 | C4 | 176.3° | 179.9° |
| N1 | C2 | C3 | C | 2.3° | 0.0° |
| N1 | C2 | C3 | H7 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 177.6° | 179.9° |
| C | C3 | C2 | C4 | 175.3° | 179.9° |
| C | C3 | C4 | C5 | 43.4° | 129.9° |
| C | C3 | C4 | C9 | 138.6° | 49.8° |
| C | C3 | C2 | H7 | 177.7° | 179.9° |
| C2 | C3 | C4 | C5 | 132.1° | 49.9° |
| C2 | C3 | C4 | C9 | 45.9° | 130.3° |
| C2 | C3 | C | H8 | 179.2° | 180.0° |
| C3 | C4 | C5 | C9 | 178.1° | 179.7° |
| C3 | C4 | C5 | C6 | 178.5° | 179.8° |
| C3 | C4 | C9 | N2 | 3.1° | 0.3° |
| C3 | C4 | C9 | C8 | 179.1° | 179.7° |
| C3 | C4 | C5 | H1 | 1.4° | 0.2° |
| C4 | C3 | C2 | H7 | 2.4° | 0.1° |
| C4 | C3 | C | H8 | 3.7° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C9 | N2 | 178.8° | 180.0° |
| C5 | C4 | C9 | C8 | 2.8° | 0.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.1° |
| C4 | C5 | C6 | H2 | 178.6° | 180.0° |
| C9 | C4 | C5 | C6 | 3.4° | 0.0° |
| C4 | C9 | N2 | C8 | 175.6° | 180.0° |
| C4 | C9 | N2 | C10 | 177.5° | 180.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.1° |
| C4 | C9 | C8 | C12 | 177.4° | 180.0° |
| C9 | C4 | C5 | H1 | 176.6° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C5 | C6 | C7 | H4 | 178.8° | 180.0° |
| C9 | N2 | C10 | C11 | 4.7° | 0.0° |
| N2 | C9 | C8 | C7 | 176.1° | 179.9° |
| N2 | C9 | C8 | C12 | 6.9° | 0.0° |
| C9 | N2 | C10 | H9 | 175.3° | 180.0° |
| C10 | N2 | C9 | C8 | 6.9° | 0.0° |
| N2 | C10 | C11 | H9 | 180.0° | 180.0° |
| N2 | C10 | C11 | C12 | 3.3° | 0.0° |
| N2 | C10 | C11 | H3 | 176.8° | 179.9° |
| C9 | C8 | C7 | C6 | 1.6° | 0.0° |
| C9 | C8 | C7 | C12 | 176.7° | 179.9° |
| C9 | C8 | C12 | C11 | 5.0° | 0.1° |
| C9 | C8 | C7 | H4 | 178.4° | 180.0° |
| C9 | C8 | C12 | H10 | 175.1° | 180.0° |
| C10 | C11 | C12 | C8 | 3.6° | 0.1° |
| C10 | C11 | C12 | H3 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 176.4° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C12 | 175.1° | 179.9° |
| C7 | C6 | C5 | H1 | 178.6° | 179.9° |
| C7 | C8 | C12 | C11 | 178.0° | 180.0° |
| C8 | C7 | C6 | H2 | 178.8° | 179.9° |
| C7 | C8 | C12 | H10 | 2.0° | 0.1° |
| C8 | C12 | C11 | H10 | 180.0° | 179.9° |
| C8 | C12 | C11 | H3 | 176.4° | 180.0° |
| C12 | C8 | C7 | H4 | 4.9° | 0.1° |
| C12 | C11 | C10 | H9 | 176.7° | 179.9° |
| H1 | C5 | C6 | H2 | 1.4° | 0.1° |
| H2 | C6 | C7 | H4 | 1.2° | 0.1° |
| H3 | C11 | C10 | H9 | 3.3° | 0.1° |
| H3 | C11 | C12 | H10 | 3.6° | 0.1° |
