A1CTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.55Å | 1.55Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | N9 | sing | 1.48Å | 1.48Å | |
| N9 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.40Å | |
| N12 | C13 | sing | 1.41Å | 1.41Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.34Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.47Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C2 | sing | 1.53Å | 1.52Å | |
| C17 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| N23 | C18 | sing | 1.33Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | 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 | H3A | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 110.3° | 109.1° |
| O1 | C2 | C8 | 110.3° | 109.4° |
| O1 | C2 | H2 | 109.5° | 109.4° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C3 | C4 | 113.0° | 108.4° |
| C3 | C2 | C8 | 110.0° | 110.1° |
| C3 | C2 | H2 | 108.3° | 109.4° |
| C2 | C3 | H3B | 108.6° | 109.6° |
| C2 | C3 | H3A | 108.6° | 109.6° |
| C3 | C4 | C5 | 112.5° | 107.8° |
| C3 | C4 | N9 | 107.6° | 107.8° |
| C3 | C4 | H4 | 111.9° | 112.1° |
| C4 | C3 | H3B | 108.6° | 110.3° |
| C4 | C3 | H3A | 108.6° | 109.4° |
| C4 | C5 | C6 | 101.0° | 104.8° |
| C5 | C4 | N9 | 99.0° | 104.2° |
| C5 | C4 | H4 | 112.2° | 112.2° |
| C4 | C5 | H5B | 111.5° | 110.4° |
| C4 | C5 | H5A | 111.6° | 110.3° |
| C5 | C6 | C7 | 104.5° | 104.7° |
| C6 | C5 | H5B | 111.5° | 110.4° |
| C6 | C5 | H5A | 111.5° | 110.4° |
| C5 | C6 | H6B | 110.7° | 110.3° |
| C5 | C6 | H6A | 110.7° | 110.4° |
| C6 | C7 | C8 | 112.6° | 107.8° |
| C6 | C7 | N9 | 102.8° | 104.3° |
| C7 | C6 | H6B | 110.7° | 110.4° |
| C7 | C6 | H6A | 110.7° | 110.4° |
| C6 | C7 | H7 | 110.9° | 112.2° |
| C8 | C7 | N9 | 107.1° | 107.3° |
| C7 | C8 | C2 | 110.2° | 108.9° |
| C8 | C7 | H7 | 111.2° | 112.0° |
| C7 | C8 | H8B | 109.3° | 109.5° |
| C7 | C8 | H8A | 109.3° | 109.6° |
| C7 | N9 | C10 | 128.4° | 128.2° |
| C7 | N9 | C4 | 102.8° | 103.6° |
| N9 | C7 | H7 | 112.0° | 112.8° |
| N9 | C10 | O11 | 122.0° | 120.0° |
| N9 | C10 | N12 | 115.8° | 120.0° |
| C10 | N9 | C4 | 124.9° | 128.2° |
| O11 | C10 | N12 | 122.1° | 120.0° |
| C10 | N12 | C13 | 125.3° | 120.0° |
| C10 | N12 | H12 | 117.4° | 120.1° |
| N12 | C13 | C14 | 128.3° | 126.1° |
| N12 | C13 | C17 | 125.4° | 126.1° |
| C13 | N12 | H12 | 117.3° | 120.0° |
| C13 | C14 | N15 | 105.8° | 107.8° |
| C14 | C13 | C17 | 106.3° | 107.8° |
| C13 | C14 | H14 | 127.1° | 126.1° |
| C14 | N15 | N16 | 113.7° | 108.1° |
| N15 | C14 | H14 | 127.1° | 126.0° |
| C14 | N15 | H15 | 123.2° | 125.9° |
| N15 | N16 | C17 | 104.6° | 108.3° |
| N16 | N15 | H15 | 123.1° | 126.0° |
| N16 | C17 | C18 | 120.1° | 125.9° |
| N16 | C17 | C13 | 109.7° | 108.1° |
| C17 | C18 | C19 | 120.8° | 119.7° |
| C18 | C17 | C13 | 130.2° | 126.0° |
| C17 | C18 | N23 | 116.5° | 119.7° |
| C18 | C19 | C20 | 118.4° | 119.1° |
| C19 | C18 | N23 | 122.7° | 120.6° |
| C18 | C19 | H19 | 120.8° | 120.4° |
| C19 | C20 | C21 | 119.8° | 118.5° |
| C19 | C20 | H20 | 120.1° | 120.7° |
| C20 | C19 | H19 | 120.8° | 120.5° |
| C20 | C21 | C22 | 118.0° | 119.4° |
| C21 | C20 | H20 | 120.1° | 120.7° |
| C20 | C21 | H21 | 121.0° | 120.3° |
| C21 | C22 | N23 | 123.8° | 120.9° |
| C22 | C21 | H21 | 121.0° | 120.3° |
| C21 | C22 | H22 | 118.1° | 119.6° |
| C22 | N23 | C18 | 117.2° | 121.6° |
| N23 | C22 | H22 | 118.1° | 119.5° |
| C2 | C8 | H8B | 109.3° | 109.5° |
| C2 | C8 | H8A | 109.3° | 109.6° |
| C8 | C2 | H2 | 108.3° | 109.5° |
| N9 | C4 | H4 | 112.9° | 112.2° |
| H5B | C5 | H5A | 109.5° | 110.4° |
| H6B | C6 | H6A | 109.5° | 110.4° |
| H8B | C8 | H8A | 109.5° | 109.7° |
| H3B | C3 | H3A | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C8 | 122.0° | 120.1° |
| O1 | C2 | C3 | H2 | 119.8° | 119.6° |
| O1 | C2 | C3 | C4 | 176.1° | 66.8° |
| O1 | C2 | C8 | C7 | 159.0° | 66.2° |
| O1 | C2 | C8 | H2 | 119.8° | 119.9° |
| O1 | C2 | C8 | H8B | 80.9° | 174.1° |
| O1 | C2 | C8 | H8A | 38.9° | 53.7° |
| O1 | C2 | C3 | H3B | 63.4° | 53.6° |
| O1 | C2 | C3 | H3A | 55.6° | 173.9° |
| C2 | C3 | C4 | H3B | 120.5° | 120.0° |
| C2 | C3 | C4 | H3A | 120.5° | 119.4° |
| C2 | C3 | C4 | C5 | 110.6° | 48.5° |
| C3 | C2 | C8 | C7 | 37.1° | 53.7° |
| C3 | C2 | C8 | H2 | 118.3° | 120.3° |
| C2 | C3 | C4 | N9 | 2.6° | 63.5° |
| C2 | C3 | C4 | H4 | 121.9° | 172.5° |
| C3 | C2 | C8 | H8B | 157.2° | 66.1° |
| C3 | C2 | C8 | H8A | 83.0° | 173.6° |
| C2 | C3 | H3B | H3A | 118.4° | 120.3° |
| C3 | C2 | O1 | H1 | 180.0° | 59.5° |
| C3 | C4 | C5 | N9 | 113.3° | 114.4° |
| C3 | C4 | C5 | H4 | 127.3° | 124.0° |
| C3 | C4 | C5 | C6 | 65.1° | 89.2° |
| C3 | C4 | N9 | C7 | 62.7° | 72.8° |
| C3 | C4 | N9 | C10 | 96.6° | 107.2° |
| C4 | C3 | C2 | C8 | 54.1° | 53.3° |
| C3 | C4 | N9 | H4 | 124.0° | 124.0° |
| C3 | C4 | C5 | H5B | 176.3° | 151.9° |
| C3 | C4 | C5 | H5A | 53.5° | 29.6° |
| C4 | C3 | C2 | H2 | 64.1° | 173.6° |
| C4 | C3 | H3B | H3A | 118.4° | 120.5° |
| C4 | C5 | C6 | H5B | 118.6° | 118.9° |
| C4 | C5 | C6 | H5A | 118.6° | 118.7° |
| C4 | C5 | C6 | C7 | 25.3° | 0.1° |
| C5 | C4 | N9 | C7 | 54.5° | 41.6° |
| C5 | C4 | N9 | C10 | 146.2° | 138.4° |
| C5 | C4 | N9 | H4 | 118.8° | 121.6° |
| C4 | C5 | H5B | H5A | 124.0° | 122.2° |
| C4 | C5 | C6 | H6B | 144.5° | 118.8° |
| C4 | C5 | C6 | H6A | 93.9° | 118.8° |
| C5 | C4 | C3 | H3B | 128.9° | 71.5° |
| C5 | C4 | C3 | H3A | 9.9° | 167.9° |
| C5 | C6 | C7 | H6B | 119.2° | 118.8° |
| C5 | C6 | C7 | H6A | 119.2° | 118.8° |
| C5 | C6 | C7 | C8 | 108.0° | 88.7° |
| C5 | C6 | C7 | N9 | 6.8° | 25.1° |
| C6 | C5 | C4 | N9 | 48.2° | 25.1° |
| C6 | C5 | C4 | H4 | 167.6° | 146.8° |
| C6 | C5 | H5B | H5A | 123.9° | 122.4° |
| C5 | C6 | H6B | H6A | 122.3° | 122.3° |
| C5 | C6 | C7 | H7 | 126.6° | 147.5° |
| C6 | C7 | C8 | N9 | 112.2° | 111.8° |
| C6 | C7 | C8 | H7 | 125.2° | 123.9° |
| C6 | C7 | N9 | H7 | 119.1° | 122.0° |
| C6 | C7 | N9 | C10 | 164.0° | 138.4° |
| C6 | C7 | C8 | C2 | 85.4° | 47.8° |
| C6 | C7 | N9 | C4 | 37.8° | 41.6° |
| C7 | C6 | C5 | H5B | 93.3° | 118.8° |
| C7 | C6 | C5 | H5A | 143.9° | 118.8° |
| C7 | C6 | H6B | H6A | 122.3° | 122.4° |
| C6 | C7 | C8 | H8B | 154.5° | 167.6° |
| C6 | C7 | C8 | H8A | 34.7° | 72.1° |
| C8 | C7 | N9 | H7 | 122.2° | 123.8° |
| C8 | C7 | N9 | C10 | 77.2° | 107.4° |
| C7 | C8 | C2 | H8B | 120.1° | 119.8° |
| C7 | C8 | C2 | H8A | 120.1° | 119.9° |
| C8 | C7 | N9 | C4 | 81.0° | 72.6° |
| C8 | C7 | C6 | H6B | 132.8° | 152.5° |
| C8 | C7 | C6 | H6A | 11.2° | 30.1° |
| C7 | C8 | H8B | H8A | 119.6° | 120.3° |
| C7 | C8 | C2 | H2 | 81.2° | 174.0° |
| C7 | N9 | C10 | C4 | 153.8° | 180.0° |
| C7 | N9 | C10 | O11 | 34.0° | 0.0° |
| C7 | N9 | C10 | N12 | 146.1° | 179.9° |
| N9 | C7 | C8 | C2 | 26.8° | 64.0° |
| C7 | N9 | C4 | H4 | 173.4° | 163.2° |
| N9 | C7 | C6 | H6B | 112.4° | 93.7° |
| N9 | C7 | C6 | H6A | 126.0° | 143.9° |
| N9 | C7 | C8 | H8B | 93.3° | 55.8° |
| N9 | C7 | C8 | H8A | 146.9° | 176.1° |
| N9 | C10 | O11 | N12 | 179.8° | 179.9° |
| N9 | C10 | N12 | C13 | 162.8° | 180.0° |
| C10 | N9 | C4 | H4 | 27.4° | 16.8° |
| C10 | N9 | C7 | H7 | 45.0° | 16.4° |
| N9 | C10 | N12 | H12 | 17.2° | 0.0° |
| O11 | C10 | N12 | C13 | 17.0° | 0.1° |
| O11 | C10 | N9 | C4 | 172.2° | 180.0° |
| O11 | C10 | N12 | H12 | 163.0° | 179.9° |
| C10 | N12 | C13 | H12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 11.1° | 0.1° |
| C10 | N12 | C13 | C17 | 169.0° | 179.7° |
| N12 | C10 | N9 | C4 | 7.7° | 0.0° |
| N12 | C13 | C14 | C17 | 179.9° | 179.7° |
| N12 | C13 | C14 | N15 | 180.0° | 180.0° |
| N12 | C13 | C17 | N16 | 179.9° | 180.0° |
| N12 | C13 | C17 | C18 | 0.1° | 0.0° |
| N12 | C13 | C14 | H14 | 0.0° | 0.0° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C13 | C14 | N15 | N16 | 0.1° | 0.2° |
| C14 | C13 | C17 | N16 | 0.0° | 0.3° |
| C14 | C13 | C17 | C18 | 179.8° | 179.7° |
| C14 | C13 | N12 | H12 | 168.9° | 179.9° |
| C13 | C14 | N15 | H15 | 179.9° | 180.0° |
| C14 | N15 | N16 | H15 | 180.0° | 179.8° |
| C14 | N15 | N16 | C17 | 0.1° | 0.0° |
| N15 | C14 | C13 | C17 | 0.1° | 0.3° |
| N15 | N16 | C17 | C18 | 179.9° | 179.9° |
| N15 | N16 | C17 | C13 | 0.0° | 0.2° |
| N16 | N15 | C14 | H14 | 179.9° | 179.8° |
| N16 | C17 | C18 | C13 | 179.8° | 179.9° |
| N16 | C17 | C18 | C19 | 0.1° | 25.0° |
| N16 | C17 | C18 | N23 | 179.5° | 155.6° |
| C17 | N16 | N15 | H15 | 179.9° | 179.8° |
| C17 | C18 | C19 | N23 | 179.5° | 179.4° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | N23 | C22 | 179.5° | 179.7° |
| C17 | C18 | C19 | H19 | 0.4° | 0.6° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | N23 | C22 | 0.0° | 0.9° |
| C19 | C18 | C17 | C13 | 179.9° | 155.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C19 | C18 | N23 | 0.0° | 0.6° |
| C19 | C20 | C21 | H21 | 179.9° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 179.4° |
| C21 | C22 | N23 | H22 | 180.0° | 180.0° |
| C21 | C22 | N23 | C18 | 0.0° | 0.6° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| N23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C2 | C8 | C7 | H7 | 149.4° | 171.8° |
| C2 | C8 | H8B | H8A | 119.7° | 120.3° |
| C8 | C2 | C3 | H3B | 174.6° | 173.7° |
| C8 | C2 | C3 | H3A | 66.4° | 66.0° |
| C8 | C2 | O1 | H1 | 58.2° | 180.0° |
| C13 | C17 | C18 | N23 | 0.3° | 24.4° |
| C17 | C13 | N12 | H12 | 11.0° | 0.3° |
| C17 | C13 | C14 | H14 | 179.9° | 179.7° |
| C18 | N23 | C22 | H22 | 180.0° | 179.4° |
| N23 | C18 | C19 | H19 | 180.0° | 180.0° |
| N9 | C4 | C5 | H5B | 70.4° | 93.7° |
| N9 | C4 | C5 | H5A | 166.8° | 144.0° |
| C4 | N9 | C7 | H7 | 156.8° | 163.6° |
| N9 | C4 | C3 | H3B | 123.2° | 176.5° |
| N9 | C4 | C3 | H3A | 117.9° | 55.9° |
| H4 | C4 | C5 | H5B | 49.0° | 27.9° |
| H4 | C4 | C5 | H5A | 73.8° | 94.4° |
| H4 | C4 | C3 | H3B | 1.4° | 52.5° |
| H4 | C4 | C3 | H3A | 117.5° | 68.1° |
| H5B | C5 | C6 | H6B | 25.9° | 0.0° |
| H5B | C5 | C6 | H6A | 147.5° | 122.3° |
| H5A | C5 | C6 | H6B | 96.9° | 122.4° |
| H5A | C5 | C6 | H6A | 24.7° | 0.1° |
| H6B | C6 | C7 | H7 | 7.4° | 28.7° |
| H6A | C6 | C7 | H7 | 114.2° | 93.7° |
| H7 | C7 | C8 | H8B | 29.3° | 68.5° |
| H7 | C7 | C8 | H8A | 90.5° | 51.9° |
| H8B | C8 | C2 | H2 | 38.9° | 54.2° |
| H8A | C8 | C2 | H2 | 158.7° | 66.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H20 | C20 | C19 | H19 | 0.1° | 0.3° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H14 | C14 | N15 | H15 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3B | 56.4° | 65.9° |
| H2 | C2 | C3 | H3A | 175.4° | 54.3° |
| H2 | C2 | O1 | H1 | 60.9° | 60.0° |
