A1IDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N6 | sing | 1.47Å | 1.50Å | |
| N6 | C7 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.38Å | Aromatic |
| N11 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.36Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.37Å | |
| C17 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.74Å | |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | O24 | sing | 1.34Å | 1.25Å | |
| C23 | O25 | doub | 1.21Å | 1.25Å | |
| C5 | C26 | sing | 1.51Å | 1.53Å | |
| C26 | O27 | sing | 1.34Å | 1.25Å | |
| C26 | O28 | doub | 1.21Å | 1.25Å | |
| N13 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3C | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 1.01Å | 1.00Å | |
| O24 | H3 | sing | 0.97Å | 0.95Å | |
| O27 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | C4 | 112.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| C3 | C2 | C4 | 109.8° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.4° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C2 | C3 | H3C | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C4 | C5 | 117.1° | 109.5° |
| C2 | C4 | H4B | 107.5° | 109.5° |
| C2 | C4 | H4A | 107.5° | 109.4° |
| C4 | C2 | H2 | 108.1° | 109.4° |
| C4 | C5 | N6 | 111.0° | 109.5° |
| C4 | C5 | C26 | 111.5° | 109.4° |
| C5 | C4 | H4B | 107.6° | 109.5° |
| C5 | C4 | H4A | 107.6° | 109.5° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C5 | N6 | C7 | 114.8° | 111.0° |
| N6 | C5 | C26 | 109.3° | 109.5° |
| N6 | C5 | H5 | 108.5° | 109.5° |
| C5 | N6 | H6 | 108.1° | 111.0° |
| N6 | C7 | C8 | 110.2° | 109.5° |
| N6 | C7 | C23 | 110.0° | 109.5° |
| N6 | C7 | H7 | 108.4° | 109.5° |
| C7 | N6 | H6 | 108.1° | 111.0° |
| C7 | C8 | C9 | 106.6° | 109.5° |
| C8 | C7 | C23 | 111.9° | 109.5° |
| C8 | C7 | H7 | 108.2° | 109.5° |
| C7 | C8 | H8A | 110.2° | 109.4° |
| C7 | C8 | H8B | 110.2° | 109.5° |
| C8 | C9 | C10 | 130.1° | 126.7° |
| C8 | C9 | N13 | 124.2° | 126.6° |
| C9 | C8 | H8A | 110.2° | 109.4° |
| C9 | C8 | H8B | 110.2° | 109.5° |
| C9 | C10 | N11 | 110.6° | 108.0° |
| C10 | C9 | N13 | 105.7° | 106.8° |
| C9 | C10 | H10 | 124.8° | 126.0° |
| C10 | N11 | C12 | 105.2° | 109.3° |
| N11 | C10 | H10 | 124.7° | 126.0° |
| N11 | C12 | N13 | 111.9° | 108.7° |
| N11 | C12 | H12 | 124.1° | 125.7° |
| C12 | N13 | C14 | 126.3° | 126.4° |
| C12 | N13 | C9 | 106.6° | 107.2° |
| N13 | C12 | H12 | 124.0° | 125.6° |
| N13 | C14 | C15 | 112.3° | 109.5° |
| C14 | N13 | C9 | 127.1° | 126.4° |
| N13 | C14 | H14B | 108.8° | 109.4° |
| N13 | C14 | H14A | 108.8° | 109.4° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | C22 | 120.2° | 120.0° |
| C15 | C14 | H14B | 108.8° | 109.5° |
| C15 | C14 | H14A | 108.7° | 109.5° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C16 | C15 | C22 | 119.4° | 120.1° |
| C15 | C16 | H16 | 120.6° | 120.0° |
| C16 | C17 | F18 | 118.1° | 120.1° |
| C16 | C17 | C19 | 123.3° | 120.0° |
| C17 | C16 | H16 | 120.7° | 120.0° |
| F18 | C17 | C19 | 118.5° | 120.0° |
| C17 | C19 | C20 | 117.1° | 120.0° |
| C17 | C19 | H19 | 121.4° | 120.0° |
| C19 | C20 | CL21 | 119.2° | 120.0° |
| C19 | C20 | C22 | 121.8° | 120.0° |
| C20 | C19 | H19 | 121.4° | 120.0° |
| CL21 | C20 | C22 | 119.0° | 120.0° |
| C20 | C22 | C15 | 119.6° | 120.0° |
| C20 | C22 | H22 | 120.2° | 120.0° |
| C7 | C23 | O24 | 116.2° | 120.0° |
| C7 | C23 | O25 | 118.0° | 120.0° |
| C23 | C7 | H7 | 108.1° | 109.5° |
| O24 | C23 | O25 | 125.8° | 120.0° |
| C23 | O24 | H3 | 109.5° | 117.0° |
| C5 | C26 | O27 | 115.8° | 120.0° |
| C5 | C26 | O28 | 118.5° | 120.0° |
| C26 | C5 | H5 | 108.1° | 109.5° |
| O27 | C26 | O28 | 125.6° | 120.0° |
| C26 | O27 | H4 | 109.5° | 117.0° |
| C15 | C22 | H22 | 120.2° | 120.0° |
| H4B | C4 | H4A | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.4° | 109.4° |
| H14B | C14 | H14A | 109.5° | 109.5° |
| H3B | C3 | H3C | 109.5° | 109.4° |
| H3B | C3 | H3A | 109.4° | 109.4° |
| H3C | C3 | H3A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 124.2° | 120.0° |
| C1 | C2 | C3 | H2 | 118.0° | 120.0° |
| C1 | C2 | C4 | H2 | 119.3° | 120.0° |
| C1 | C2 | C4 | C5 | 54.4° | 175.0° |
| C1 | C2 | C4 | H4B | 66.7° | 55.0° |
| C1 | C2 | C4 | H4A | 175.5° | 65.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3B | 180.0° | 180.0° |
| C1 | C2 | C3 | H3C | 60.0° | 60.0° |
| C1 | C2 | C3 | H3A | 60.0° | 60.0° |
| C3 | C2 | C4 | H2 | 118.0° | 120.0° |
| C3 | C2 | C4 | C5 | 177.1° | 65.0° |
| C3 | C2 | C4 | H4B | 56.0° | 175.0° |
| C3 | C2 | C4 | H4A | 61.8° | 55.0° |
| C3 | C2 | C1 | H1A | 180.0° | 60.0° |
| C3 | C2 | C1 | H1B | 60.0° | 180.0° |
| C3 | C2 | C1 | H1C | 60.0° | 60.0° |
| C2 | C3 | H3B | H3C | 120.0° | 120.0° |
| C2 | C3 | H3B | H3A | 120.0° | 120.0° |
| C2 | C3 | H3C | H3A | 120.0° | 120.1° |
| C2 | C4 | C5 | H4B | 121.1° | 120.0° |
| C2 | C4 | C5 | H4A | 121.1° | 119.9° |
| C2 | C4 | C5 | N6 | 127.0° | 65.0° |
| C2 | C4 | C5 | C26 | 110.8° | 175.0° |
| C2 | C4 | H4B | H4A | 116.5° | 120.0° |
| C2 | C4 | C5 | H5 | 8.0° | 55.0° |
| C4 | C2 | C1 | H1A | 57.4° | 180.0° |
| C4 | C2 | C1 | H1B | 177.4° | 60.0° |
| C4 | C2 | C1 | H1C | 62.6° | 60.0° |
| C4 | C2 | C3 | H3B | 55.8° | 60.0° |
| C4 | C2 | C3 | H3C | 64.2° | 180.0° |
| C4 | C2 | C3 | H3A | 175.8° | 60.0° |
| C4 | C5 | N6 | C26 | 123.4° | 119.9° |
| C4 | C5 | N6 | H5 | 118.8° | 120.0° |
| C4 | C5 | N6 | C7 | 173.7° | 155.0° |
| C4 | C5 | C26 | H5 | 118.8° | 120.0° |
| C4 | C5 | C26 | O27 | 114.1° | 60.1° |
| C4 | C5 | C26 | O28 | 68.1° | 120.0° |
| C5 | C4 | H4B | H4A | 116.6° | 120.0° |
| C5 | C4 | C2 | H2 | 64.9° | 55.0° |
| C4 | C5 | N6 | H6 | 52.8° | 81.0° |
| C5 | N6 | C7 | H6 | 120.8° | 123.9° |
| C5 | N6 | C7 | C8 | 175.1° | 155.0° |
| C5 | N6 | C7 | C23 | 61.0° | 85.0° |
| N6 | C5 | C26 | H5 | 118.0° | 120.1° |
| N6 | C5 | C26 | O27 | 122.7° | 179.9° |
| N6 | C5 | C26 | O28 | 55.0° | 0.1° |
| N6 | C5 | C4 | H4B | 111.9° | 55.0° |
| N6 | C5 | C4 | H4A | 5.9° | 175.0° |
| C5 | N6 | C7 | H7 | 57.0° | 35.0° |
| N6 | C7 | C8 | C23 | 122.7° | 120.0° |
| N6 | C7 | C8 | H7 | 118.3° | 120.0° |
| N6 | C7 | C8 | C9 | 165.1° | 64.9° |
| N6 | C7 | C23 | H7 | 118.2° | 120.0° |
| N6 | C7 | C23 | O24 | 42.7° | 180.0° |
| N6 | C7 | C23 | O25 | 137.8° | 0.0° |
| C7 | N6 | C5 | C26 | 50.2° | 85.0° |
| C7 | N6 | C5 | H5 | 67.5° | 35.0° |
| N6 | C7 | C8 | H8A | 45.6° | 55.0° |
| N6 | C7 | C8 | H8B | 75.3° | 175.0° |
| C7 | C8 | C9 | H8A | 119.5° | 119.9° |
| C7 | C8 | C9 | H8B | 119.6° | 120.1° |
| C7 | C8 | C9 | C10 | 71.0° | 85.0° |
| C8 | C7 | C23 | H7 | 119.0° | 120.0° |
| C8 | C7 | C23 | O24 | 80.1° | 60.0° |
| C8 | C7 | C23 | O25 | 99.4° | 120.0° |
| C7 | C8 | C9 | N13 | 107.5° | 95.0° |
| C7 | C8 | H8A | H8B | 121.3° | 120.0° |
| C8 | C7 | N6 | H6 | 54.3° | 31.1° |
| C8 | C9 | C10 | N13 | 178.7° | 180.0° |
| C8 | C9 | C10 | N11 | 178.7° | 180.0° |
| C8 | C9 | N13 | C12 | 178.8° | 179.8° |
| C8 | C9 | N13 | C14 | 2.6° | 0.1° |
| C9 | C8 | C7 | C23 | 72.2° | 175.1° |
| C9 | C8 | C7 | H7 | 46.8° | 55.1° |
| C9 | C8 | H8A | H8B | 121.3° | 120.0° |
| C8 | C9 | C10 | H10 | 1.3° | 0.3° |
| C9 | C10 | N11 | H10 | 180.0° | 179.7° |
| C9 | C10 | N11 | C12 | 0.0° | 0.2° |
| C10 | C9 | N13 | C12 | 0.0° | 0.2° |
| C10 | C9 | N13 | C14 | 178.6° | 179.9° |
| C10 | C9 | C8 | H8A | 48.5° | 35.0° |
| C10 | C9 | C8 | H8B | 169.5° | 155.0° |
| C10 | N11 | C12 | N13 | 0.0° | 0.3° |
| N11 | C10 | C9 | N13 | 0.0° | 0.0° |
| C10 | N11 | C12 | H12 | 180.0° | 179.6° |
| N11 | C12 | N13 | H12 | 180.0° | 180.0° |
| N11 | C12 | N13 | C14 | 178.6° | 180.0° |
| N11 | C12 | N13 | C9 | 0.0° | 0.4° |
| C12 | N11 | C10 | H10 | 180.0° | 179.9° |
| C12 | N13 | C14 | C9 | 178.4° | 179.6° |
| C12 | N13 | C14 | C15 | 100.6° | 95.0° |
| C12 | N13 | C14 | H14B | 138.9° | 145.0° |
| C12 | N13 | C14 | H14A | 19.8° | 25.0° |
| N13 | C14 | C15 | H14B | 120.4° | 120.0° |
| N13 | C14 | C15 | H14A | 120.4° | 120.0° |
| N13 | C14 | C15 | C16 | 137.6° | 90.0° |
| N13 | C14 | C15 | C22 | 36.4° | 90.3° |
| C14 | N13 | C12 | H12 | 1.4° | 0.0° |
| N13 | C14 | H14B | H14A | 118.7° | 120.0° |
| C14 | C15 | C16 | C22 | 174.0° | 179.7° |
| C14 | C15 | C16 | C17 | 173.7° | 179.7° |
| C14 | C15 | C22 | C20 | 173.7° | 179.7° |
| C15 | C14 | N13 | C9 | 77.7° | 85.4° |
| C14 | C15 | C22 | H22 | 6.3° | 0.3° |
| C15 | C14 | H14B | H14A | 118.7° | 120.1° |
| C14 | C15 | C16 | H16 | 6.3° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | F18 | 177.4° | 180.0° |
| C15 | C16 | C17 | C19 | 0.3° | 0.0° |
| C16 | C15 | C22 | C20 | 0.3° | 0.0° |
| C16 | C15 | C22 | H22 | 179.7° | 180.0° |
| C16 | C15 | C14 | H14B | 17.2° | 150.1° |
| C16 | C15 | C14 | H14A | 102.0° | 30.0° |
| C16 | C17 | F18 | C19 | 177.8° | 180.0° |
| C16 | C17 | C19 | C20 | 0.2° | 0.0° |
| C17 | C16 | C15 | C22 | 0.3° | 0.0° |
| C16 | C17 | C19 | H19 | 179.8° | 179.9° |
| F18 | C17 | C19 | C20 | 177.5° | 180.0° |
| F18 | C17 | C16 | H16 | 2.6° | 0.1° |
| F18 | C17 | C19 | H19 | 2.5° | 0.1° |
| C17 | C19 | C20 | H19 | 180.0° | 179.9° |
| C17 | C19 | C20 | CL21 | 178.9° | 180.0° |
| C17 | C19 | C20 | C22 | 0.2° | 0.0° |
| C19 | C17 | C16 | H16 | 179.7° | 179.9° |
| C19 | C20 | CL21 | C22 | 179.1° | 180.0° |
| C19 | C20 | C22 | C15 | 0.2° | 0.0° |
| C19 | C20 | C22 | H22 | 179.8° | 180.0° |
| CL21 | C20 | C22 | C15 | 178.9° | 180.0° |
| CL21 | C20 | C22 | H22 | 1.1° | 0.0° |
| CL21 | C20 | C19 | H19 | 1.1° | 0.1° |
| C20 | C22 | C15 | H22 | 180.0° | 180.0° |
| C22 | C20 | C19 | H19 | 179.8° | 179.9° |
| C7 | C23 | O24 | O25 | 179.5° | 179.9° |
| C23 | C7 | C8 | H8A | 168.3° | 65.0° |
| C23 | C7 | C8 | H8B | 47.3° | 55.0° |
| C23 | C7 | N6 | H6 | 178.2° | 151.1° |
| C7 | C23 | O24 | H3 | 179.4° | 179.9° |
| O24 | C23 | C7 | H7 | 160.9° | 60.0° |
| O25 | C23 | C7 | H7 | 19.6° | 120.0° |
| O25 | C23 | O24 | H3 | 0.0° | 0.0° |
| C5 | C26 | O27 | O28 | 177.6° | 179.9° |
| C26 | C5 | C4 | H4B | 10.3° | 65.0° |
| C26 | C5 | C4 | H4A | 128.1° | 55.1° |
| C26 | C5 | N6 | H6 | 70.6° | 38.9° |
| C5 | C26 | O27 | H4 | 177.6° | 180.0° |
| O27 | C26 | C5 | H5 | 4.7° | 59.9° |
| O28 | C26 | C5 | H5 | 173.1° | 120.0° |
| O28 | C26 | O27 | H4 | 0.0° | 0.2° |
| N13 | C9 | C8 | H8A | 132.9° | 145.1° |
| N13 | C9 | C8 | H8B | 12.0° | 25.0° |
| N13 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | N13 | C12 | H12 | 180.0° | 179.6° |
| C9 | N13 | C14 | H14B | 42.7° | 34.6° |
| C9 | N13 | C14 | H14A | 161.9° | 154.6° |
| C22 | C15 | C14 | H14B | 156.8° | 29.7° |
| C22 | C15 | C14 | H14A | 84.0° | 149.7° |
| C22 | C15 | C16 | H16 | 179.7° | 179.9° |
| H4B | C4 | C5 | H5 | 129.1° | 175.0° |
| H4B | C4 | C2 | H2 | 174.0° | 65.0° |
| H4A | C4 | C5 | H5 | 113.1° | 64.9° |
| H4A | C4 | C2 | H2 | 56.2° | 174.9° |
| H5 | C5 | N6 | H6 | 171.7° | 159.0° |
| H7 | C7 | C8 | H8A | 72.8° | 175.0° |
| H7 | C7 | C8 | H8B | 166.3° | 65.0° |
| H7 | C7 | N6 | H6 | 63.8° | 88.9° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H1A | C1 | C2 | H2 | 61.9° | 60.0° |
| H1B | C1 | C2 | H2 | 58.1° | 60.0° |
| H1C | C1 | C2 | H2 | 178.1° | 180.0° |
| H2 | C2 | C3 | H3B | 62.0° | 60.0° |
| H2 | C2 | C3 | H3C | 177.9° | 60.0° |
| H2 | C2 | C3 | H3A | 58.0° | 180.0° |
| H3B | C3 | H3C | H3A | 119.9° | 119.9° |
