A1BIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.50Å | 1.50Å | |
| C4 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.38Å | |
| O12 | C11 | doub | 1.21Å | 1.23Å | |
| C9 | C15 | sing | 1.51Å | 1.51Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.47Å | |
| C11 | N13 | sing | 1.35Å | 1.37Å | |
| C15 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| N13 | C14 | sing | 1.39Å | 1.37Å | |
| C14 | N19 | sing | 1.35Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | N18 | doub | 1.31Å | 1.33Å | Aromatic |
| N19 | N18 | sing | 1.40Å | 1.37Å | Aromatic |
| N19 | C20 | sing | 1.40Å | 1.40Å | |
| N28 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| N28 | N27 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| N27 | C26 | sing | 1.35Å | 1.34Å | Aromatic |
| N27 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | N25 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.35Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| N25 | N24 | sing | 1.29Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C7 | C6 | H2 | 119.7° | 120.0° |
| C6 | C7 | H3 | 119.7° | 119.9° |
| C6 | C5 | C4 | 119.0° | 119.9° |
| C6 | C5 | H1 | 120.5° | 120.1° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | C29 | 119.0° | 120.0° |
| C8 | C7 | H3 | 119.7° | 120.0° |
| C5 | C4 | C29 | 120.6° | 119.9° |
| C5 | C4 | O3 | 125.7° | 120.1° |
| C4 | C5 | H1 | 120.5° | 120.0° |
| C9 | C8 | C29 | 120.1° | 120.0° |
| C8 | C9 | C10 | 111.1° | 109.7° |
| C8 | C9 | C15 | 113.4° | 109.8° |
| C8 | C9 | H17 | 108.2° | 109.7° |
| C8 | C29 | C4 | 120.3° | 120.0° |
| C8 | C29 | H19 | 119.8° | 120.0° |
| C9 | C10 | C11 | 113.8° | 111.3° |
| C10 | C9 | C15 | 107.8° | 108.4° |
| C9 | C10 | H4 | 108.4° | 109.2° |
| C9 | C10 | H5 | 108.4° | 109.1° |
| C10 | C9 | H17 | 108.0° | 109.6° |
| C10 | C11 | O12 | 123.0° | 118.9° |
| C10 | C11 | N13 | 116.4° | 122.0° |
| C11 | C10 | H4 | 108.4° | 109.1° |
| C11 | C10 | H5 | 108.4° | 109.1° |
| C29 | C4 | O3 | 113.7° | 120.0° |
| C4 | C29 | H19 | 119.9° | 120.0° |
| C4 | O3 | C2 | 118.4° | 116.9° |
| O12 | C11 | N13 | 120.6° | 119.0° |
| C9 | C15 | C14 | 118.7° | 122.4° |
| C9 | C15 | C16 | 135.5° | 129.7° |
| C15 | C9 | H17 | 108.3° | 109.7° |
| O3 | C2 | C1 | 107.6° | 109.5° |
| O3 | C2 | H15 | 109.9° | 109.5° |
| O3 | C2 | H16 | 109.9° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 110.0° | 109.4° |
| C1 | C2 | H16 | 109.9° | 109.4° |
| C11 | N13 | C14 | 119.2° | 118.1° |
| C11 | N13 | H18 | 120.4° | 120.9° |
| C14 | C15 | C16 | 105.7° | 108.0° |
| C15 | C14 | N13 | 125.9° | 121.9° |
| C15 | C14 | N19 | 106.3° | 107.6° |
| C15 | C16 | C17 | 128.2° | 125.8° |
| C15 | C16 | N18 | 111.7° | 108.3° |
| N13 | C14 | N19 | 127.7° | 130.5° |
| C14 | N13 | H18 | 120.4° | 121.0° |
| C14 | N19 | N18 | 112.1° | 107.7° |
| C14 | N19 | C20 | 128.7° | 126.2° |
| C17 | C16 | N18 | 120.1° | 125.9° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.4° |
| C16 | C17 | H8 | 109.4° | 109.5° |
| C16 | N18 | N19 | 104.2° | 108.5° |
| N18 | N19 | C20 | 119.1° | 126.1° |
| N19 | C20 | N28 | 116.3° | 119.6° |
| N19 | C20 | C21 | 118.6° | 119.6° |
| C20 | N28 | N27 | 114.6° | 120.5° |
| N28 | C20 | C21 | 125.0° | 120.9° |
| N28 | N27 | C26 | 128.9° | 133.8° |
| N28 | N27 | C23 | 124.9° | 120.1° |
| C20 | C21 | C22 | 118.8° | 120.1° |
| C20 | C21 | H9 | 120.6° | 119.9° |
| C26 | N27 | C23 | 106.2° | 106.1° |
| N27 | C26 | N25 | 110.0° | 107.7° |
| N27 | C26 | H11 | 125.0° | 126.2° |
| N27 | C23 | C22 | 118.0° | 119.4° |
| N27 | C23 | N24 | 108.7° | 106.8° |
| C26 | N25 | N24 | 108.0° | 110.2° |
| N25 | C26 | H11 | 125.0° | 126.1° |
| C21 | C22 | C23 | 118.7° | 119.1° |
| C22 | C21 | H9 | 120.6° | 120.0° |
| C21 | C22 | H10 | 120.7° | 120.4° |
| C22 | C23 | N24 | 133.3° | 133.8° |
| C23 | C22 | H10 | 120.7° | 120.5° |
| C23 | N24 | N25 | 107.1° | 109.3° |
| H4 | C10 | H5 | 109.5° | 109.0° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C6 | C7 | C8 | C29 | 0.1° | 0.1° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C29 | 0.1° | 0.0° |
| C6 | C5 | C4 | O3 | 178.5° | 179.7° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | C29 | 179.3° | 179.9° |
| C7 | C8 | C9 | C10 | 77.5° | 60.1° |
| C7 | C8 | C29 | C4 | 0.1° | 0.1° |
| C7 | C8 | C9 | C15 | 161.0° | 58.8° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H17 | 40.8° | 179.5° |
| C7 | C8 | C29 | H19 | 179.9° | 179.7° |
| C5 | C4 | C29 | C8 | 0.0° | 0.1° |
| C5 | C4 | C29 | O3 | 178.7° | 179.7° |
| C5 | C4 | O3 | C2 | 6.4° | 0.3° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C5 | C4 | C29 | H19 | 180.0° | 179.8° |
| C8 | C9 | C10 | C15 | 124.7° | 119.8° |
| C8 | C9 | C10 | H17 | 118.5° | 120.5° |
| C8 | C9 | C10 | C11 | 76.8° | 76.0° |
| C9 | C8 | C29 | C4 | 179.4° | 180.0° |
| C8 | C9 | C15 | H17 | 120.1° | 120.6° |
| C8 | C9 | C15 | C14 | 92.7° | 91.0° |
| C8 | C9 | C15 | C16 | 82.2° | 88.4° |
| C9 | C8 | C7 | H3 | 0.5° | 0.1° |
| C8 | C9 | C10 | H4 | 43.8° | 44.5° |
| C8 | C9 | C10 | H5 | 162.5° | 163.6° |
| C9 | C8 | C29 | H19 | 0.6° | 0.2° |
| C29 | C8 | C9 | C10 | 101.8° | 120.0° |
| C8 | C29 | C4 | H19 | 180.0° | 179.8° |
| C8 | C29 | C4 | O3 | 178.7° | 179.8° |
| C29 | C8 | C9 | C15 | 19.7° | 121.1° |
| C29 | C8 | C7 | H3 | 179.8° | 180.0° |
| C29 | C8 | C9 | H17 | 139.8° | 0.4° |
| C9 | C10 | C11 | H4 | 120.6° | 120.5° |
| C9 | C10 | C11 | H5 | 120.6° | 120.5° |
| C9 | C10 | C11 | O12 | 134.8° | 141.4° |
| C10 | C9 | C15 | H17 | 116.6° | 119.7° |
| C9 | C10 | C11 | N13 | 43.1° | 38.6° |
| C10 | C9 | C15 | C14 | 30.6° | 28.7° |
| C10 | C9 | C15 | C16 | 154.5° | 151.9° |
| C9 | C10 | H4 | H5 | 118.0° | 119.1° |
| C10 | C11 | O12 | N13 | 177.8° | 179.9° |
| C11 | C10 | C9 | C15 | 47.9° | 43.8° |
| C10 | C11 | N13 | C14 | 16.3° | 10.3° |
| C11 | C10 | H4 | H5 | 118.0° | 119.1° |
| C11 | C10 | C9 | H17 | 164.7° | 163.5° |
| C10 | C11 | N13 | H18 | 163.7° | 169.7° |
| C29 | C4 | O3 | C2 | 172.3° | 180.0° |
| C29 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | O3 | C2 | C1 | 162.0° | 180.0° |
| O3 | C4 | C5 | H1 | 1.5° | 0.3° |
| C4 | O3 | C2 | H15 | 78.3° | 60.0° |
| C4 | O3 | C2 | H16 | 42.3° | 60.0° |
| O3 | C4 | C29 | H19 | 1.3° | 0.1° |
| O12 | C11 | N13 | C14 | 161.7° | 169.7° |
| O12 | C11 | C10 | H4 | 14.2° | 20.9° |
| O12 | C11 | C10 | H5 | 104.6° | 98.1° |
| O12 | C11 | N13 | H18 | 18.4° | 10.2° |
| C9 | C15 | C14 | C16 | 176.3° | 179.5° |
| C9 | C15 | C14 | N13 | 6.0° | 1.1° |
| C9 | C15 | C14 | N19 | 176.0° | 179.1° |
| C9 | C15 | C16 | C17 | 6.3° | 0.7° |
| C9 | C15 | C16 | N18 | 175.1° | 179.2° |
| C15 | C9 | C10 | H4 | 168.5° | 164.2° |
| C15 | C9 | C10 | H5 | 72.8° | 76.7° |
| O3 | C2 | C1 | H15 | 119.7° | 120.1° |
| O3 | C2 | C1 | H16 | 119.7° | 120.0° |
| O3 | C2 | C1 | H12 | 180.0° | 60.1° |
| O3 | C2 | C1 | H13 | 60.0° | 60.0° |
| O3 | C2 | C1 | H14 | 60.0° | 180.0° |
| O3 | C2 | H15 | H16 | 120.9° | 120.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.9° | 119.9° |
| C11 | N13 | C14 | C15 | 2.8° | 9.9° |
| C11 | N13 | C14 | H18 | 180.0° | 180.0° |
| C11 | N13 | C14 | N19 | 174.8° | 169.8° |
| N13 | C11 | C10 | H4 | 163.8° | 159.1° |
| N13 | C11 | C10 | H5 | 77.5° | 81.8° |
| C15 | C14 | N13 | N19 | 177.6° | 179.7° |
| C14 | C15 | C16 | C17 | 178.3° | 179.8° |
| C14 | C15 | C16 | N18 | 0.2° | 0.3° |
| C15 | C14 | N19 | N18 | 0.4° | 0.4° |
| C15 | C14 | N19 | C20 | 176.7° | 179.6° |
| C14 | C15 | C9 | H17 | 147.2° | 148.4° |
| C15 | C14 | N13 | H18 | 177.2° | 170.1° |
| C16 | C15 | C14 | N13 | 177.7° | 179.4° |
| C16 | C15 | C14 | N19 | 0.4° | 0.4° |
| C15 | C16 | C17 | N18 | 178.5° | 180.0° |
| C15 | C16 | N18 | N19 | 0.0° | 0.0° |
| C15 | C16 | C17 | H6 | 178.5° | 90.0° |
| C15 | C16 | C17 | H7 | 58.4° | 150.1° |
| C15 | C16 | C17 | H8 | 61.6° | 30.0° |
| C16 | C15 | C9 | H17 | 37.9° | 32.2° |
| N13 | C14 | N19 | N18 | 177.6° | 179.4° |
| N13 | C14 | N19 | C20 | 5.3° | 0.6° |
| C14 | N19 | N18 | C16 | 0.2° | 0.3° |
| C14 | N19 | N18 | C20 | 177.4° | 180.0° |
| C14 | N19 | C20 | N28 | 1.5° | 0.2° |
| C14 | N19 | C20 | C21 | 178.9° | 180.0° |
| N19 | C14 | N13 | H18 | 5.2° | 10.2° |
| C17 | C16 | N18 | N19 | 178.7° | 180.0° |
| C16 | C17 | H6 | H7 | 120.0° | 119.9° |
| C16 | C17 | H6 | H8 | 120.0° | 120.0° |
| C16 | C17 | H7 | H8 | 120.0° | 120.0° |
| C16 | N18 | N19 | C20 | 177.2° | 179.7° |
| N18 | C16 | C17 | H6 | 0.0° | 89.9° |
| N18 | C16 | C17 | H7 | 120.0° | 30.0° |
| N18 | C16 | C17 | H8 | 120.0° | 150.0° |
| N18 | N19 | C20 | N28 | 175.5° | 179.8° |
| N18 | N19 | C20 | C21 | 4.1° | 0.0° |
| N19 | C20 | N28 | C21 | 179.6° | 179.8° |
| N19 | C20 | N28 | N27 | 179.1° | 179.8° |
| N19 | C20 | C21 | C22 | 179.4° | 180.0° |
| N19 | C20 | C21 | H9 | 0.6° | 0.1° |
| C20 | N28 | N27 | C26 | 177.6° | 179.8° |
| C20 | N28 | N27 | C23 | 0.4° | 0.4° |
| N28 | C20 | C21 | C22 | 0.2° | 0.2° |
| N28 | C20 | C21 | H9 | 179.8° | 179.7° |
| N27 | N28 | C20 | C21 | 0.5° | 0.4° |
| N28 | N27 | C26 | C23 | 178.3° | 179.8° |
| N28 | N27 | C26 | N25 | 178.3° | 179.8° |
| N28 | N27 | C23 | C22 | 0.1° | 0.3° |
| N28 | N27 | C23 | N24 | 178.3° | 179.8° |
| N28 | N27 | C26 | H11 | 1.7° | 0.1° |
| C20 | C21 | C22 | H9 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H10 | 179.7° | 179.9° |
| N27 | C26 | N25 | H11 | 180.0° | 179.9° |
| C26 | N27 | C23 | C22 | 178.4° | 179.9° |
| C26 | N27 | C23 | N24 | 0.1° | 0.0° |
| N27 | C26 | N25 | N24 | 0.0° | 0.0° |
| C23 | N27 | C26 | N25 | 0.0° | 0.0° |
| N27 | C23 | C22 | C21 | 0.4° | 0.0° |
| N27 | C23 | C22 | N24 | 177.9° | 179.9° |
| N27 | C23 | N24 | N25 | 0.1° | 0.0° |
| N27 | C23 | C22 | H10 | 179.6° | 180.0° |
| C23 | N27 | C26 | H11 | 180.0° | 179.9° |
| C26 | N25 | N24 | C23 | 0.1° | 0.0° |
| C21 | C22 | C23 | H10 | 180.0° | 179.9° |
| C21 | C22 | C23 | N24 | 177.5° | 179.9° |
| C22 | C23 | N24 | N25 | 178.1° | 179.9° |
| C23 | C22 | C21 | H9 | 179.7° | 179.9° |
| N24 | C23 | C22 | H10 | 2.5° | 0.1° |
| N24 | N25 | C26 | H11 | 180.0° | 179.9° |
| H1 | C5 | C6 | H2 | 0.0° | 0.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.0° |
| H4 | C10 | C9 | H17 | 74.7° | 76.0° |
| H5 | C10 | C9 | H17 | 44.0° | 43.1° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H9 | C21 | C22 | H10 | 0.3° | 0.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H12 | C1 | C2 | H15 | 60.4° | 60.0° |
| H12 | C1 | C2 | H16 | 60.3° | 179.9° |
| H13 | C1 | C2 | H15 | 179.6° | 180.0° |
| H13 | C1 | C2 | H16 | 59.7° | 60.0° |
| H14 | C1 | C2 | H15 | 59.7° | 59.9° |
| H14 | C1 | C2 | H16 | 179.7° | 60.0° |
