A1IS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C12 | sing | 1.53Å | 1.53Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| N3 | C13 | sing | 1.35Å | 1.35Å | |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| O | C13 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C14 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.48Å | 1.47Å | |
| C16 | N4 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.43Å | 1.43Å | |
| C3 | C | sing | 1.54Å | 1.48Å | |
| C2 | C1 | sing | 1.55Å | 1.52Å | |
| C18 | N5 | trip | 1.14Å | 1.14Å | |
| F | C | sing | 1.40Å | 1.41Å | |
| C | C1 | sing | 1.55Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 112.0° | 109.1° |
| C10 | C9 | C8 | 111.3° | 109.3° |
| C9 | C10 | H4 | 108.8° | 109.5° |
| C9 | C10 | H5 | 108.8° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.4° |
| C10 | C11 | N3 | 110.8° | 108.7° |
| C11 | C10 | H4 | 108.8° | 109.2° |
| C11 | C10 | H5 | 108.9° | 110.0° |
| C10 | C11 | H9 | 109.1° | 109.6° |
| C10 | C11 | H10 | 109.1° | 109.6° |
| C9 | C8 | C7 | 116.2° | 109.5° |
| C9 | C8 | C12 | 109.4° | 109.3° |
| C9 | C8 | H3 | 107.9° | 109.5° |
| C8 | C9 | H11 | 109.0° | 109.1° |
| C8 | C9 | H12 | 109.0° | 110.0° |
| C11 | N3 | C12 | 112.2° | 118.7° |
| C11 | N3 | C13 | 123.1° | 120.6° |
| N3 | C11 | H9 | 109.1° | 109.6° |
| N3 | C11 | H10 | 109.1° | 109.6° |
| C7 | C6 | C5 | 116.5° | 118.6° |
| C6 | C7 | C8 | 122.6° | 120.4° |
| C6 | C7 | N2 | 122.4° | 119.2° |
| C7 | C6 | H2 | 121.8° | 120.7° |
| C6 | C5 | N1 | 123.6° | 119.2° |
| C6 | C5 | H1 | 118.2° | 120.4° |
| C5 | C6 | H2 | 121.8° | 120.7° |
| C7 | C8 | C12 | 106.9° | 109.5° |
| C8 | C7 | N2 | 114.8° | 120.4° |
| C7 | C8 | H3 | 108.2° | 109.5° |
| C8 | C12 | N3 | 108.3° | 108.8° |
| C12 | C8 | H3 | 107.9° | 109.5° |
| C8 | C12 | H13 | 109.7° | 109.5° |
| C8 | C12 | H14 | 109.8° | 109.6° |
| C12 | N3 | C13 | 124.6° | 120.6° |
| N3 | C12 | H13 | 109.8° | 109.6° |
| N3 | C12 | H14 | 109.8° | 109.6° |
| N3 | C13 | O | 122.6° | 120.0° |
| N3 | C13 | C14 | 120.5° | 120.0° |
| C7 | N2 | C4 | 115.9° | 120.8° |
| C5 | N1 | C4 | 115.2° | 120.8° |
| N1 | C5 | H1 | 118.2° | 120.4° |
| O | C13 | C14 | 116.8° | 120.0° |
| C13 | C14 | C17 | 133.1° | 126.4° |
| C13 | C14 | C15 | 120.0° | 126.5° |
| N2 | C4 | N1 | 126.4° | 121.5° |
| N2 | C4 | N | 116.2° | 119.2° |
| N1 | C4 | N | 117.3° | 119.3° |
| C4 | N | C3 | 123.6° | 111.0° |
| C4 | N | C2 | 124.3° | 111.0° |
| C17 | C14 | C15 | 106.3° | 107.1° |
| C14 | C17 | C16 | 108.0° | 107.0° |
| C14 | C17 | H7 | 126.0° | 126.5° |
| C14 | C15 | N4 | 108.4° | 108.4° |
| C14 | C15 | H6 | 125.8° | 125.8° |
| C17 | C16 | N4 | 107.6° | 108.3° |
| C17 | C16 | C18 | 129.3° | 125.8° |
| C16 | C17 | H7 | 126.0° | 126.5° |
| C15 | N4 | C16 | 109.7° | 109.2° |
| N4 | C15 | H6 | 125.8° | 125.8° |
| C15 | N4 | H8 | 125.1° | 125.4° |
| C3 | N | C2 | 112.1° | 108.5° |
| N | C3 | C | 102.9° | 107.2° |
| N | C3 | H19 | 111.1° | 109.9° |
| N | C3 | H20 | 111.1° | 109.9° |
| N | C2 | C1 | 103.1° | 104.8° |
| N | C2 | H15 | 111.0° | 110.4° |
| N | C2 | H16 | 111.0° | 110.4° |
| N4 | C16 | C18 | 123.1° | 125.9° |
| C16 | N4 | H8 | 125.2° | 125.4° |
| C16 | C18 | N5 | 178.5° | 179.9° |
| C3 | C | F | 107.7° | 110.7° |
| C3 | C | C1 | 104.5° | 103.0° |
| C | C3 | H19 | 111.1° | 109.9° |
| C | C3 | H20 | 111.1° | 109.8° |
| C3 | C | H21 | 111.5° | 110.7° |
| C2 | C1 | C | 103.8° | 101.6° |
| C1 | C2 | H15 | 111.0° | 110.4° |
| C1 | C2 | H16 | 111.1° | 110.4° |
| C2 | C1 | H17 | 110.9° | 111.0° |
| C2 | C1 | H18 | 110.9° | 111.0° |
| F | C | C1 | 109.0° | 110.7° |
| F | C | H21 | 112.7° | 110.8° |
| C | C1 | H17 | 110.9° | 111.0° |
| C | C1 | H18 | 110.9° | 111.0° |
| C1 | C | H21 | 111.1° | 110.8° |
| H4 | C10 | H5 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.7° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.8° |
| H15 | C2 | H16 | 109.5° | 110.3° |
| H17 | C1 | H18 | 109.5° | 110.9° |
| H19 | C3 | H20 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 120.4° | 119.7° |
| C9 | C10 | C11 | H5 | 120.4° | 120.2° |
| C10 | C9 | C8 | H11 | 120.3° | 119.7° |
| C10 | C9 | C8 | H12 | 120.3° | 120.2° |
| C9 | C10 | C11 | N3 | 50.3° | 55.0° |
| C10 | C9 | C8 | C7 | 175.5° | 178.3° |
| C10 | C9 | C8 | C12 | 54.4° | 61.7° |
| C10 | C9 | C8 | H3 | 62.8° | 58.2° |
| C9 | C10 | H4 | H5 | 118.8° | 120.1° |
| C9 | C10 | C11 | H9 | 170.5° | 64.7° |
| C9 | C10 | C11 | H10 | 69.9° | 174.8° |
| C10 | C9 | H11 | H12 | 119.1° | 120.0° |
| C11 | C10 | C9 | C8 | 49.2° | 61.9° |
| C10 | C11 | N3 | H9 | 120.2° | 119.7° |
| C10 | C11 | N3 | H10 | 120.2° | 119.8° |
| C10 | C11 | N3 | C12 | 59.2° | 53.6° |
| C10 | C11 | N3 | C13 | 116.8° | 126.2° |
| C11 | C10 | H4 | H5 | 118.8° | 120.5° |
| C10 | C11 | H9 | H10 | 119.3° | 120.4° |
| C11 | C10 | C9 | H11 | 71.1° | 178.6° |
| C11 | C10 | C9 | H12 | 169.5° | 58.6° |
| C9 | C8 | C7 | C6 | 10.6° | 84.8° |
| C9 | C8 | C7 | C12 | 122.5° | 119.8° |
| C9 | C8 | C7 | H3 | 121.5° | 120.1° |
| C9 | C8 | C12 | H3 | 117.2° | 120.0° |
| C9 | C8 | C12 | N3 | 61.2° | 54.7° |
| C9 | C8 | C7 | N2 | 173.1° | 95.2° |
| C8 | C9 | C10 | H4 | 71.2° | 178.7° |
| C8 | C9 | C10 | H5 | 169.6° | 58.6° |
| C8 | C9 | H11 | H12 | 119.1° | 120.4° |
| C9 | C8 | C12 | H13 | 58.6° | 174.4° |
| C9 | C8 | C12 | H14 | 179.0° | 65.1° |
| C11 | N3 | C12 | C8 | 64.6° | 53.4° |
| C11 | N3 | C12 | C13 | 175.9° | 179.8° |
| C11 | N3 | C13 | O | 1.6° | 176.6° |
| C11 | N3 | C13 | C14 | 174.6° | 3.5° |
| N3 | C11 | C10 | H4 | 70.1° | 174.7° |
| N3 | C11 | C10 | H5 | 170.7° | 65.1° |
| N3 | C11 | H9 | H10 | 119.4° | 120.4° |
| C11 | N3 | C12 | H13 | 55.2° | 173.1° |
| C11 | N3 | C12 | H14 | 175.5° | 66.4° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 176.4° | 180.0° |
| C6 | C7 | C8 | C12 | 111.9° | 35.0° |
| C7 | C6 | C5 | N1 | 0.8° | 0.1° |
| C6 | C7 | N2 | C4 | 3.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.2° | 180.0° |
| C6 | C7 | C8 | H3 | 132.1° | 155.1° |
| C5 | C6 | C7 | C8 | 174.8° | 180.0° |
| C5 | C6 | C7 | N2 | 1.3° | 0.0° |
| C6 | C5 | N1 | H1 | 180.0° | 179.9° |
| C6 | C5 | N1 | C4 | 0.7° | 0.1° |
| C7 | C8 | C12 | H3 | 116.2° | 120.1° |
| C7 | C8 | C12 | N3 | 172.1° | 174.6° |
| C8 | C7 | N2 | C4 | 173.2° | 180.0° |
| C8 | C7 | C6 | H2 | 5.2° | 0.1° |
| C7 | C8 | C9 | H11 | 55.3° | 58.6° |
| C7 | C8 | C9 | H12 | 64.1° | 61.5° |
| C7 | C8 | C12 | H13 | 68.0° | 65.7° |
| C7 | C8 | C12 | H14 | 52.3° | 54.8° |
| C8 | C12 | N3 | H13 | 119.8° | 119.7° |
| C8 | C12 | N3 | H14 | 119.8° | 119.8° |
| C8 | C12 | N3 | C13 | 111.3° | 126.4° |
| C12 | C8 | C7 | N2 | 64.4° | 145.0° |
| C12 | C8 | C9 | H11 | 65.9° | 178.6° |
| C12 | C8 | C9 | H12 | 174.7° | 58.4° |
| C8 | C12 | H13 | H14 | 120.6° | 120.3° |
| C12 | N3 | C13 | O | 177.1° | 3.7° |
| C12 | N3 | C13 | C14 | 0.9° | 176.3° |
| N3 | C12 | C8 | H3 | 56.0° | 65.3° |
| C12 | N3 | C11 | H9 | 179.4° | 66.1° |
| C12 | N3 | C11 | H10 | 61.0° | 173.5° |
| N3 | C12 | H13 | H14 | 120.5° | 120.4° |
| N3 | C13 | O | C14 | 176.4° | 180.0° |
| N3 | C13 | C14 | C17 | 36.3° | 43.0° |
| N3 | C13 | C14 | C15 | 154.0° | 137.1° |
| C13 | N3 | C11 | H9 | 3.4° | 114.1° |
| C13 | N3 | C11 | H10 | 123.0° | 6.3° |
| C13 | N3 | C12 | H13 | 128.9° | 6.7° |
| C13 | N3 | C12 | H14 | 8.5° | 113.8° |
| C7 | N2 | C4 | N1 | 3.4° | 0.0° |
| C7 | N2 | C4 | N | 173.0° | 180.0° |
| N2 | C7 | C6 | H2 | 178.8° | 179.9° |
| N2 | C7 | C8 | H3 | 51.6° | 24.9° |
| C5 | N1 | C4 | N2 | 1.6° | 0.1° |
| C5 | N1 | C4 | N | 174.9° | 180.0° |
| N1 | C5 | C6 | H2 | 179.2° | 180.0° |
| O | C13 | C14 | C17 | 140.1° | 137.1° |
| O | C13 | C14 | C15 | 29.6° | 42.9° |
| C13 | C14 | C17 | C15 | 170.7° | 180.0° |
| C13 | C14 | C17 | C16 | 169.3° | 179.7° |
| C13 | C14 | C15 | N4 | 171.0° | 180.0° |
| C13 | C14 | C15 | H6 | 9.0° | 0.3° |
| C13 | C14 | C17 | H7 | 10.7° | 0.2° |
| N2 | C4 | N1 | N | 176.4° | 180.0° |
| N2 | C4 | N | C3 | 2.9° | 180.0° |
| N2 | C4 | N | C2 | 177.0° | 59.2° |
| N1 | C4 | N | C3 | 173.9° | 0.0° |
| N1 | C4 | N | C2 | 6.2° | 120.8° |
| C4 | N1 | C5 | H1 | 179.3° | 180.0° |
| C4 | N | C3 | C2 | 179.9° | 122.3° |
| C4 | N | C3 | C | 161.7° | 123.2° |
| C4 | N | C2 | C1 | 175.5° | 146.3° |
| C4 | N | C2 | H15 | 56.6° | 27.4° |
| C4 | N | C2 | H16 | 65.5° | 94.8° |
| C4 | N | C3 | H19 | 42.7° | 117.3° |
| C4 | N | C3 | H20 | 79.4° | 3.8° |
| C14 | C17 | C16 | H7 | 180.0° | 179.6° |
| C17 | C14 | C15 | N4 | 1.2° | 0.0° |
| C14 | C17 | C16 | N4 | 1.1° | 0.4° |
| C14 | C17 | C16 | C18 | 176.6° | 179.6° |
| C17 | C14 | C15 | H6 | 178.8° | 179.8° |
| C15 | C14 | C17 | C16 | 1.4° | 0.2° |
| C14 | C15 | N4 | H6 | 180.0° | 179.7° |
| C14 | C15 | N4 | C16 | 0.6° | 0.3° |
| C15 | C14 | C17 | H7 | 178.6° | 179.8° |
| C14 | C15 | N4 | H8 | 179.5° | 179.8° |
| C17 | C16 | N4 | C15 | 0.4° | 0.5° |
| C17 | C16 | N4 | C18 | 177.9° | 180.0° |
| C17 | C16 | C18 | N5 | 165.7° | 51.3° |
| C17 | C16 | N4 | H8 | 179.6° | 179.6° |
| C15 | N4 | C16 | H8 | 180.0° | 179.9° |
| C15 | N4 | C16 | C18 | 177.5° | 179.5° |
| N | C3 | C | H19 | 119.0° | 119.4° |
| N | C3 | C | H20 | 118.9° | 119.4° |
| C3 | N | C2 | C1 | 4.5° | 24.1° |
| N | C3 | C | F | 82.2° | 140.7° |
| N | C3 | C | C1 | 33.6° | 22.3° |
| C3 | N | C2 | H15 | 123.5° | 94.8° |
| C3 | N | C2 | H16 | 114.4° | 143.0° |
| N | C3 | H19 | H20 | 123.1° | 121.2° |
| N | C3 | C | H21 | 153.7° | 96.1° |
| C2 | N | C3 | C | 18.2° | 1.0° |
| N | C2 | C1 | H15 | 119.0° | 118.9° |
| N | C2 | C1 | H16 | 119.0° | 118.9° |
| N | C2 | C1 | C | 25.1° | 37.1° |
| N | C2 | H15 | H16 | 123.0° | 122.3° |
| N | C2 | C1 | H17 | 94.0° | 155.2° |
| N | C2 | C1 | H18 | 144.2° | 81.0° |
| C2 | N | C3 | H19 | 137.2° | 120.4° |
| C2 | N | C3 | H20 | 100.7° | 118.4° |
| N4 | C16 | C18 | N5 | 11.7° | 128.7° |
| C16 | N4 | C15 | H6 | 179.5° | 180.0° |
| N4 | C16 | C17 | H7 | 178.9° | 180.0° |
| C18 | C16 | C17 | H7 | 3.4° | 0.0° |
| C18 | C16 | N4 | H8 | 2.5° | 0.4° |
| C3 | C | C1 | C2 | 37.1° | 35.7° |
| C3 | C | F | C1 | 112.8° | 113.6° |
| C3 | C | F | H21 | 123.4° | 123.2° |
| C3 | C | C1 | H21 | 120.3° | 118.4° |
| C3 | C | C1 | H17 | 82.0° | 153.7° |
| C3 | C | C1 | H18 | 156.2° | 82.4° |
| C | C3 | H19 | H20 | 123.0° | 121.0° |
| C2 | C1 | C | F | 77.7° | 154.0° |
| C2 | C1 | C | H17 | 119.1° | 118.1° |
| C2 | C1 | C | H18 | 119.1° | 118.1° |
| C1 | C2 | H15 | H16 | 123.0° | 122.3° |
| C2 | C1 | H17 | H18 | 122.6° | 123.9° |
| C2 | C1 | C | H21 | 157.5° | 82.7° |
| F | C | C1 | H21 | 124.8° | 123.3° |
| F | C | C1 | H17 | 163.2° | 87.9° |
| F | C | C1 | H18 | 41.3° | 35.9° |
| F | C | C3 | H19 | 36.8° | 21.2° |
| F | C | C3 | H20 | 158.8° | 99.9° |
| C | C1 | C2 | H15 | 144.1° | 81.8° |
| C | C1 | C2 | H16 | 93.9° | 156.0° |
| C | C1 | H17 | H18 | 122.6° | 123.9° |
| C1 | C | C3 | H19 | 152.6° | 97.1° |
| C1 | C | C3 | H20 | 85.3° | 141.8° |
| H1 | C5 | C6 | H2 | 0.8° | 0.1° |
| H3 | C8 | C9 | H11 | 176.9° | 61.5° |
| H3 | C8 | C9 | H12 | 57.5° | 178.4° |
| H3 | C8 | C12 | H13 | 175.8° | 54.4° |
| H3 | C8 | C12 | H14 | 63.8° | 174.9° |
| H4 | C10 | C11 | H9 | 50.1° | 55.0° |
| H4 | C10 | C11 | H10 | 169.7° | 65.5° |
| H4 | C10 | C9 | H11 | 168.5° | 59.2° |
| H4 | C10 | C9 | H12 | 49.1° | 60.8° |
| H5 | C10 | C11 | H9 | 69.1° | 175.1° |
| H5 | C10 | C11 | H10 | 50.5° | 54.6° |
| H5 | C10 | C9 | H11 | 49.3° | 60.9° |
| H5 | C10 | C9 | H12 | 70.1° | 179.1° |
| H6 | C15 | N4 | H8 | 0.5° | 0.0° |
| H15 | C2 | C1 | H17 | 25.0° | 36.3° |
| H15 | C2 | C1 | H18 | 96.8° | 160.1° |
| H16 | C2 | C1 | H17 | 147.0° | 86.0° |
| H16 | C2 | C1 | H18 | 25.2° | 37.8° |
| H17 | C1 | C | H21 | 38.4° | 35.3° |
| H18 | C1 | C | H21 | 83.5° | 159.2° |
| H19 | C3 | C | H21 | 87.4° | 144.4° |
| H20 | C3 | C | H21 | 34.7° | 23.3° |
