A1IR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| N4 | C11 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 118.5° | 120.7° |
| N1 | C1 | C8 | 122.1° | 120.8° |
| C1 | N1 | H1 | 109.5° | 120.1° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N2 | C2 | 120.4° | 120.9° |
| N2 | C1 | C8 | 119.4° | 118.5° |
| N2 | C2 | C3 | 118.0° | 118.7° |
| N2 | C2 | N3 | 124.0° | 122.4° |
| C2 | C3 | C4 | 133.4° | 126.0° |
| C3 | C2 | N3 | 117.9° | 118.8° |
| C2 | C3 | O1 | 116.6° | 125.9° |
| C3 | C4 | C5 | 107.1° | 106.8° |
| C4 | C3 | O1 | 109.9° | 108.1° |
| C3 | C4 | H3 | 126.4° | 126.6° |
| C4 | C5 | C6 | 106.1° | 107.0° |
| C5 | C4 | H3 | 126.5° | 126.6° |
| C4 | C5 | H4 | 127.0° | 126.5° |
| C5 | C6 | O1 | 110.0° | 108.7° |
| C6 | C5 | H4 | 126.9° | 126.5° |
| C5 | C6 | H5 | 125.0° | 125.6° |
| C6 | O1 | C3 | 106.8° | 109.4° |
| O1 | C6 | H5 | 125.0° | 125.6° |
| C2 | N3 | C7 | 115.7° | 120.7° |
| N3 | C7 | C8 | 124.3° | 118.7° |
| N3 | C7 | N4 | 128.4° | 134.2° |
| C7 | C8 | C9 | 107.4° | 106.2° |
| C7 | C8 | C1 | 116.1° | 118.8° |
| C8 | C7 | N4 | 107.3° | 107.1° |
| C8 | C9 | C10 | 107.7° | 106.9° |
| C9 | C8 | C1 | 136.4° | 134.9° |
| C8 | C9 | H6 | 126.2° | 126.5° |
| C9 | C10 | N4 | 109.3° | 109.8° |
| C10 | C9 | H6 | 126.2° | 126.6° |
| C9 | C10 | H7 | 125.3° | 125.1° |
| C10 | N4 | C11 | 124.3° | 125.1° |
| C10 | N4 | C7 | 108.2° | 109.9° |
| N4 | C10 | H7 | 125.3° | 125.1° |
| N4 | C11 | C12 | 119.6° | 120.9° |
| C11 | N4 | C7 | 127.4° | 125.1° |
| N4 | C11 | C15 | 120.4° | 120.9° |
| C11 | C12 | C13 | 118.3° | 119.1° |
| C12 | C11 | C15 | 119.3° | 118.3° |
| C11 | C12 | H8 | 120.8° | 120.4° |
| C12 | C13 | N5 | 123.5° | 120.9° |
| C13 | C12 | H8 | 120.9° | 120.5° |
| C12 | C13 | H9 | 118.2° | 119.6° |
| C13 | N5 | C14 | 116.5° | 121.9° |
| N5 | C13 | H9 | 118.3° | 119.6° |
| N5 | C14 | C15 | 124.4° | 120.8° |
| N5 | C14 | H10 | 117.8° | 119.6° |
| C14 | C15 | C11 | 117.6° | 119.1° |
| C15 | C14 | H10 | 117.8° | 119.6° |
| C14 | C15 | H11 | 121.2° | 120.5° |
| C11 | C15 | H11 | 121.2° | 120.5° |
| H1 | N1 | H2 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C8 | 178.9° | 179.7° |
| N1 | C1 | N2 | C2 | 178.5° | 180.0° |
| N1 | C1 | C8 | C7 | 179.9° | 179.8° |
| N1 | C1 | C8 | C9 | 1.8° | 0.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| C1 | N2 | C2 | C3 | 178.9° | 180.0° |
| C1 | N2 | C2 | N3 | 1.9° | 0.1° |
| N2 | C1 | C8 | C7 | 1.2° | 0.5° |
| N2 | C1 | C8 | C9 | 177.1° | 179.7° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 179.8° |
| N2 | C2 | C3 | N3 | 177.2° | 179.9° |
| N2 | C2 | C3 | C4 | 169.8° | 0.0° |
| N2 | C2 | N3 | C7 | 0.2° | 0.1° |
| N2 | C2 | C3 | O1 | 12.1° | 179.6° |
| C2 | N2 | C1 | C8 | 2.6° | 0.3° |
| C2 | C3 | C4 | O1 | 178.2° | 179.7° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C2 | C3 | O1 | C6 | 178.4° | 179.9° |
| C3 | C2 | N3 | C7 | 176.8° | 180.0° |
| C2 | C3 | C4 | H3 | 1.7° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | O1 | C6 | 0.1° | 0.4° |
| C4 | C3 | C2 | N3 | 13.0° | 179.9° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 0.4° | 0.2° |
| C5 | C4 | C3 | O1 | 0.1° | 0.3° |
| C4 | C5 | C6 | H5 | 179.6° | 179.9° |
| C5 | C6 | O1 | H5 | 180.0° | 179.9° |
| C5 | C6 | O1 | C3 | 0.4° | 0.4° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| O1 | C6 | C5 | H4 | 179.6° | 179.7° |
| C2 | N3 | C7 | C8 | 1.6° | 0.3° |
| N3 | C2 | C3 | O1 | 165.1° | 0.3° |
| C2 | N3 | C7 | N4 | 178.7° | 180.0° |
| N3 | C7 | C8 | N4 | 177.6° | 179.7° |
| N3 | C7 | C8 | C9 | 179.7° | 179.6° |
| N3 | C7 | N4 | C10 | 179.8° | 179.3° |
| N3 | C7 | N4 | C11 | 4.8° | 0.1° |
| N3 | C7 | C8 | C1 | 0.9° | 0.6° |
| C7 | C8 | C9 | C1 | 178.4° | 179.8° |
| C7 | C8 | C9 | C10 | 2.2° | 0.2° |
| C8 | C7 | N4 | C10 | 2.3° | 0.4° |
| C8 | C7 | N4 | C11 | 172.7° | 179.8° |
| C7 | C8 | C9 | H6 | 177.9° | 179.8° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.7° | 0.5° |
| C9 | C8 | C7 | N4 | 2.7° | 0.1° |
| C8 | C9 | C10 | H7 | 179.2° | 180.0° |
| C9 | C10 | N4 | H7 | 180.0° | 179.5° |
| C9 | C10 | N4 | C11 | 174.2° | 180.0° |
| C10 | C9 | C8 | C1 | 179.4° | 180.0° |
| C9 | C10 | N4 | C7 | 0.9° | 0.6° |
| C10 | N4 | C11 | C7 | 174.2° | 179.3° |
| C10 | N4 | C11 | C12 | 137.0° | 49.3° |
| C10 | N4 | C11 | C15 | 33.4° | 130.5° |
| N4 | C10 | C9 | H6 | 179.3° | 179.5° |
| N4 | C11 | C12 | C15 | 170.5° | 179.8° |
| N4 | C11 | C12 | C13 | 176.3° | 180.0° |
| N4 | C11 | C15 | C14 | 176.5° | 179.7° |
| C11 | N4 | C10 | H7 | 5.8° | 0.5° |
| N4 | C11 | C12 | H8 | 3.7° | 0.0° |
| N4 | C11 | C15 | H11 | 3.5° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | N5 | 2.6° | 0.0° |
| C12 | C11 | C15 | C14 | 6.1° | 0.5° |
| C12 | C11 | N4 | C7 | 37.2° | 130.0° |
| C11 | C12 | C13 | H9 | 177.4° | 180.0° |
| C12 | C11 | C15 | H11 | 173.9° | 179.8° |
| C12 | C13 | N5 | H9 | 180.0° | 180.0° |
| C12 | C13 | N5 | C14 | 0.3° | 0.0° |
| C13 | C12 | C11 | C15 | 5.8° | 0.3° |
| C13 | N5 | C14 | C15 | 0.0° | 0.3° |
| N5 | C13 | C12 | H8 | 177.4° | 180.0° |
| C13 | N5 | C14 | H10 | 180.0° | 180.0° |
| N5 | C14 | C15 | H10 | 180.0° | 179.7° |
| N5 | C14 | C15 | C11 | 3.2° | 0.6° |
| C14 | N5 | C13 | H9 | 179.6° | 180.0° |
| N5 | C14 | C15 | H11 | 176.8° | 179.7° |
| C14 | C15 | C11 | H11 | 180.0° | 179.7° |
| O1 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | O1 | C6 | H5 | 179.7° | 179.7° |
| C1 | C8 | C7 | N4 | 178.5° | 179.7° |
| C8 | C1 | N1 | H1 | 178.9° | 179.7° |
| C8 | C1 | N1 | H2 | 58.9° | 0.5° |
| C1 | C8 | C9 | H6 | 0.5° | 0.0° |
| C7 | N4 | C11 | C15 | 152.4° | 50.3° |
| C7 | N4 | C10 | H7 | 179.1° | 179.9° |
| C15 | C11 | C12 | H8 | 174.2° | 179.7° |
| C11 | C15 | C14 | H10 | 176.8° | 179.7° |
| H3 | C4 | C5 | H4 | 0.3° | 0.0° |
| H4 | C5 | C6 | H5 | 0.4° | 0.1° |
| H6 | C9 | C10 | H7 | 0.7° | 0.0° |
| H8 | C12 | C13 | H9 | 2.6° | 0.0° |
| H10 | C14 | C15 | H11 | 3.2° | 0.0° |
