A1AUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N3 | sing | 1.33Å | 1.33Å | |
| C4 | C5 | sing | 1.50Å | 1.50Å | |
| N3 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O24 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N8 | sing | 1.35Å | 1.36Å | |
| N8 | C13 | sing | 1.47Å | 1.47Å | |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C14 | C22 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.36Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| N16 | H20 | sing | 0.97Å | 1.00Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C4 | N3 | 121.4° | 118.2° |
| O25 | C4 | C5 | 120.7° | 118.3° |
| N3 | C4 | C5 | 117.9° | 123.5° |
| C4 | N3 | C2 | 126.7° | 124.1° |
| C4 | N3 | H1 | 116.6° | 117.9° |
| C4 | C5 | C6 | 110.3° | 109.9° |
| C4 | C5 | H2 | 109.3° | 109.4° |
| C4 | C5 | H3 | 109.3° | 109.4° |
| N3 | C2 | C1 | 110.5° | 110.5° |
| C2 | N3 | H1 | 116.6° | 118.0° |
| N3 | C2 | H13 | 109.2° | 109.3° |
| N3 | C2 | H14 | 109.2° | 109.3° |
| C2 | C1 | C6 | 108.9° | 108.7° |
| C2 | C1 | H11 | 109.6° | 109.6° |
| C2 | C1 | H12 | 109.6° | 109.8° |
| C1 | C2 | H13 | 109.2° | 109.1° |
| C1 | C2 | H14 | 109.2° | 109.5° |
| C5 | C6 | C1 | 110.5° | 108.4° |
| C5 | C6 | C7 | 112.1° | 109.7° |
| C6 | C5 | H2 | 109.2° | 109.4° |
| C6 | C5 | H3 | 109.2° | 109.3° |
| C5 | C6 | H4 | 107.6° | 109.7° |
| C1 | C6 | C7 | 111.0° | 109.7° |
| C1 | C6 | H4 | 107.6° | 109.7° |
| C6 | C1 | H11 | 109.6° | 109.6° |
| C6 | C1 | H12 | 109.6° | 109.6° |
| C6 | C7 | O24 | 120.4° | 120.0° |
| C6 | C7 | N8 | 118.2° | 120.0° |
| C7 | C6 | H4 | 107.8° | 109.7° |
| O24 | C7 | N8 | 121.4° | 120.0° |
| C7 | N8 | C13 | 122.1° | 120.6° |
| C7 | N8 | C9 | 124.0° | 120.6° |
| C13 | N8 | C9 | 113.7° | 118.8° |
| N8 | C13 | C12 | 110.5° | 108.8° |
| N8 | C13 | H7 | 109.2° | 109.6° |
| N8 | C13 | H8 | 109.2° | 109.7° |
| N8 | C9 | C10 | 112.0° | 108.7° |
| N8 | C9 | H15 | 108.8° | 109.6° |
| N8 | C9 | H16 | 108.8° | 109.6° |
| C13 | C12 | C11 | 108.4° | 109.3° |
| C12 | C13 | H7 | 109.2° | 109.6° |
| C12 | C13 | H8 | 109.2° | 109.6° |
| C13 | C12 | H18 | 109.8° | 109.5° |
| C13 | C12 | H19 | 109.7° | 109.5° |
| C9 | C10 | C11 | 112.3° | 109.3° |
| C9 | C10 | H5 | 108.8° | 109.5° |
| C9 | C10 | H6 | 108.8° | 109.5° |
| C10 | C9 | H15 | 108.8° | 109.6° |
| C10 | C9 | H16 | 108.8° | 109.5° |
| C12 | C11 | C10 | 110.8° | 109.6° |
| C12 | C11 | C14 | 113.3° | 109.5° |
| C12 | C11 | H17 | 106.0° | 109.4° |
| C11 | C12 | H18 | 109.7° | 109.5° |
| C11 | C12 | H19 | 109.7° | 109.5° |
| C10 | C11 | C14 | 113.7° | 109.5° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| C10 | C11 | H17 | 106.0° | 109.5° |
| C11 | C14 | C15 | 127.5° | 126.5° |
| C11 | C14 | C22 | 126.0° | 126.5° |
| C14 | C11 | H17 | 106.3° | 109.4° |
| C15 | C14 | C22 | 106.2° | 107.0° |
| C14 | C15 | N16 | 110.3° | 109.9° |
| C14 | C15 | H9 | 124.9° | 125.0° |
| C14 | C22 | C21 | 134.0° | 134.0° |
| C14 | C22 | C17 | 106.9° | 106.1° |
| C15 | N16 | C17 | 109.1° | 109.8° |
| N16 | C15 | H9 | 124.8° | 125.1° |
| C15 | N16 | H20 | 125.4° | 125.1° |
| C21 | C22 | C17 | 119.0° | 119.9° |
| C22 | C21 | C20 | 117.8° | 119.7° |
| C22 | C21 | H10 | 121.1° | 120.2° |
| C22 | C17 | N16 | 107.5° | 107.2° |
| C22 | C17 | C18 | 121.8° | 119.5° |
| N16 | C17 | C18 | 130.7° | 133.4° |
| C17 | N16 | H20 | 125.5° | 125.1° |
| C21 | C20 | F23 | 117.7° | 119.9° |
| C21 | C20 | C19 | 123.9° | 120.3° |
| C20 | C21 | H10 | 121.1° | 120.2° |
| C17 | C18 | C19 | 118.9° | 120.0° |
| C17 | C18 | H21 | 120.5° | 120.1° |
| F23 | C20 | C19 | 118.3° | 119.8° |
| C20 | C19 | C18 | 118.6° | 120.6° |
| C20 | C19 | H22 | 120.7° | 119.7° |
| C19 | C18 | H21 | 120.5° | 120.0° |
| C18 | C19 | H22 | 120.7° | 119.7° |
| H2 | C5 | H3 | 109.5° | 109.3° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.6° |
| H11 | C1 | H12 | 109.4° | 109.6° |
| H13 | C2 | H14 | 109.5° | 109.1° |
| H15 | C9 | H16 | 109.5° | 109.7° |
| H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C4 | N3 | C5 | 178.7° | 180.0° |
| O25 | C4 | N3 | C2 | 146.6° | 177.8° |
| O25 | C4 | C5 | C6 | 179.4° | 162.4° |
| O25 | C4 | N3 | H1 | 33.4° | 1.9° |
| O25 | C4 | C5 | H2 | 59.3° | 77.4° |
| O25 | C4 | C5 | H3 | 60.5° | 42.3° |
| C4 | N3 | C2 | H1 | 180.0° | 179.7° |
| C4 | N3 | C2 | C1 | 12.8° | 19.1° |
| N3 | C4 | C5 | C6 | 0.7° | 17.6° |
| N3 | C4 | C5 | H2 | 119.4° | 102.6° |
| N3 | C4 | C5 | H3 | 120.8° | 137.7° |
| C4 | N3 | C2 | H13 | 133.0° | 101.0° |
| C4 | N3 | C2 | H14 | 107.3° | 139.7° |
| C5 | C4 | N3 | C2 | 32.1° | 2.2° |
| C4 | C5 | C6 | H2 | 120.1° | 120.2° |
| C4 | C5 | C6 | H3 | 120.1° | 120.1° |
| C4 | C5 | C6 | C1 | 47.2° | 48.9° |
| C4 | C5 | C6 | C7 | 171.6° | 168.6° |
| C5 | C4 | N3 | H1 | 147.9° | 178.1° |
| C4 | C5 | H2 | H3 | 119.6° | 119.8° |
| C4 | C5 | C6 | H4 | 70.0° | 70.8° |
| N3 | C2 | C1 | H13 | 120.2° | 120.2° |
| N3 | C2 | C1 | H14 | 120.1° | 120.5° |
| N3 | C2 | C1 | C6 | 35.3° | 50.8° |
| N3 | C2 | C1 | H11 | 155.3° | 69.0° |
| N3 | C2 | C1 | H12 | 84.6° | 170.6° |
| N3 | C2 | H13 | H14 | 119.5° | 119.5° |
| C2 | C1 | C6 | C5 | 65.6° | 67.5° |
| C2 | C1 | C6 | H11 | 119.9° | 119.8° |
| C2 | C1 | C6 | H12 | 119.9° | 119.9° |
| C2 | C1 | C6 | C7 | 169.4° | 172.7° |
| C1 | C2 | N3 | H1 | 167.2° | 161.3° |
| C2 | C1 | C6 | H4 | 51.6° | 52.2° |
| C2 | C1 | H11 | H12 | 120.3° | 120.5° |
| C1 | C2 | H13 | H14 | 119.5° | 119.6° |
| C5 | C6 | C1 | C7 | 125.0° | 119.7° |
| C5 | C6 | C1 | H4 | 117.2° | 119.7° |
| C5 | C6 | C7 | H4 | 118.3° | 120.5° |
| C5 | C6 | C7 | O24 | 59.2° | 95.3° |
| C5 | C6 | C7 | N8 | 123.8° | 84.7° |
| C6 | C5 | H2 | H3 | 119.6° | 119.7° |
| C5 | C6 | C1 | H11 | 174.5° | 52.2° |
| C5 | C6 | C1 | H12 | 54.4° | 172.6° |
| C1 | C6 | C7 | H4 | 117.6° | 120.6° |
| C1 | C6 | C7 | O24 | 64.9° | 23.7° |
| C1 | C6 | C7 | N8 | 112.1° | 156.4° |
| C1 | C6 | C5 | H2 | 72.9° | 71.3° |
| C1 | C6 | C5 | H3 | 167.3° | 169.0° |
| C6 | C1 | H11 | H12 | 120.3° | 120.3° |
| C6 | C1 | C2 | H13 | 84.8° | 69.4° |
| C6 | C1 | C2 | H14 | 155.5° | 171.3° |
| C6 | C7 | O24 | N8 | 177.0° | 179.9° |
| C6 | C7 | N8 | C13 | 3.6° | 175.3° |
| C6 | C7 | N8 | C9 | 177.6° | 4.7° |
| C7 | C6 | C5 | H2 | 51.4° | 48.5° |
| C7 | C6 | C5 | H3 | 68.3° | 71.2° |
| C7 | C6 | C1 | H11 | 49.5° | 67.5° |
| C7 | C6 | C1 | H12 | 70.7° | 52.8° |
| O24 | C7 | N8 | C13 | 173.5° | 4.7° |
| O24 | C7 | N8 | C9 | 0.5° | 175.3° |
| O24 | C7 | C6 | H4 | 177.5° | 144.2° |
| C7 | N8 | C13 | C9 | 174.6° | 180.0° |
| C7 | N8 | C13 | C12 | 140.5° | 126.4° |
| C7 | N8 | C9 | C10 | 157.6° | 126.4° |
| N8 | C7 | C6 | H4 | 5.5° | 35.8° |
| C7 | N8 | C13 | H7 | 99.3° | 113.8° |
| C7 | N8 | C13 | H8 | 20.4° | 6.5° |
| C7 | N8 | C9 | H15 | 82.0° | 113.9° |
| C7 | N8 | C9 | H16 | 37.2° | 6.6° |
| N8 | C13 | C12 | H7 | 120.2° | 119.8° |
| N8 | C13 | C12 | H8 | 120.2° | 119.9° |
| C13 | N8 | C9 | C10 | 28.0° | 53.6° |
| N8 | C13 | C12 | C11 | 69.8° | 54.6° |
| N8 | C13 | H7 | H8 | 119.5° | 120.4° |
| C13 | N8 | C9 | H15 | 92.4° | 66.1° |
| C13 | N8 | C9 | H16 | 148.3° | 173.4° |
| N8 | C13 | C12 | H18 | 170.4° | 174.6° |
| N8 | C13 | C12 | H19 | 50.1° | 65.4° |
| C9 | N8 | C13 | C12 | 34.0° | 53.6° |
| N8 | C9 | C10 | H15 | 120.4° | 119.8° |
| N8 | C9 | C10 | H16 | 120.4° | 119.8° |
| N8 | C9 | C10 | C11 | 58.3° | 54.6° |
| N8 | C9 | C10 | H5 | 178.7° | 65.3° |
| N8 | C9 | C10 | H6 | 62.1° | 174.6° |
| C9 | N8 | C13 | H7 | 86.1° | 66.2° |
| C9 | N8 | C13 | H8 | 154.2° | 173.5° |
| N8 | C9 | H15 | H16 | 118.8° | 120.4° |
| C13 | C12 | C11 | H18 | 119.9° | 120.0° |
| C13 | C12 | C11 | H19 | 119.8° | 119.9° |
| C13 | C12 | C11 | C10 | 37.7° | 61.4° |
| C13 | C12 | C11 | C14 | 167.0° | 178.6° |
| C12 | C13 | H7 | H8 | 119.5° | 120.3° |
| C13 | C12 | C11 | H17 | 76.8° | 58.7° |
| C13 | C12 | H18 | H19 | 120.5° | 120.1° |
| C9 | C10 | C11 | C12 | 22.0° | 61.4° |
| C9 | C10 | C11 | H5 | 120.4° | 120.0° |
| C9 | C10 | C11 | H6 | 120.4° | 119.9° |
| C9 | C10 | C11 | C14 | 106.9° | 178.6° |
| C9 | C10 | H5 | H6 | 118.7° | 120.1° |
| C10 | C9 | H15 | H16 | 118.8° | 120.3° |
| C9 | C10 | C11 | H17 | 136.6° | 58.6° |
| C12 | C11 | C10 | C14 | 129.0° | 120.0° |
| C12 | C11 | C10 | H17 | 114.6° | 120.0° |
| C12 | C11 | C14 | H17 | 116.1° | 119.9° |
| C12 | C11 | C14 | C15 | 4.3° | 60.2° |
| C12 | C11 | C14 | C22 | 177.4° | 119.9° |
| C12 | C11 | C10 | H5 | 142.5° | 58.6° |
| C12 | C11 | C10 | H6 | 98.4° | 178.7° |
| C11 | C12 | C13 | H7 | 50.4° | 65.2° |
| C11 | C12 | C13 | H8 | 170.1° | 174.6° |
| C11 | C12 | H18 | H19 | 120.4° | 120.1° |
| C10 | C11 | C14 | H17 | 116.2° | 120.0° |
| C10 | C11 | C14 | C15 | 132.0° | 59.9° |
| C10 | C11 | C14 | C22 | 54.8° | 120.0° |
| C11 | C10 | H5 | H6 | 118.7° | 120.1° |
| C11 | C10 | C9 | H15 | 62.1° | 65.1° |
| C11 | C10 | C9 | H16 | 178.7° | 174.4° |
| C10 | C11 | C12 | H18 | 157.6° | 178.7° |
| C10 | C11 | C12 | H19 | 82.1° | 58.6° |
| C11 | C14 | C15 | C22 | 174.2° | 179.9° |
| C11 | C14 | C15 | N16 | 174.1° | 180.0° |
| C11 | C14 | C22 | C21 | 6.4° | 0.2° |
| C11 | C14 | C22 | C17 | 174.2° | 179.7° |
| C14 | C11 | C10 | H5 | 13.5° | 61.5° |
| C14 | C11 | C10 | H6 | 132.6° | 58.6° |
| C11 | C14 | C15 | H9 | 5.8° | 0.3° |
| C14 | C11 | C12 | H18 | 73.2° | 58.6° |
| C14 | C11 | C12 | H19 | 47.1° | 61.5° |
| C14 | C15 | N16 | H9 | 180.0° | 179.7° |
| C15 | C14 | C22 | C21 | 179.2° | 179.8° |
| C15 | C14 | C22 | C17 | 0.1° | 0.2° |
| C14 | C15 | N16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C11 | H17 | 111.8° | 179.9° |
| C14 | C15 | N16 | H20 | 180.0° | 179.7° |
| C22 | C14 | C15 | N16 | 0.1° | 0.0° |
| C14 | C22 | C21 | C17 | 179.3° | 180.0° |
| C14 | C22 | C17 | N16 | 0.1° | 0.4° |
| C14 | C22 | C21 | C20 | 179.0° | 180.0° |
| C14 | C22 | C17 | C18 | 179.4° | 180.0° |
| C22 | C14 | C15 | H9 | 179.9° | 179.7° |
| C14 | C22 | C21 | H10 | 1.1° | 0.1° |
| C22 | C14 | C11 | H17 | 61.4° | 0.0° |
| C15 | N16 | C17 | C22 | 0.0° | 0.4° |
| C15 | N16 | C17 | H20 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 179.3° | 180.0° |
| C21 | C22 | C17 | N16 | 179.4° | 179.7° |
| C22 | C21 | C20 | H10 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 0.0° | 0.0° |
| C22 | C21 | C20 | F23 | 176.9° | 179.9° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C22 | C17 | N16 | C18 | 179.3° | 179.6° |
| C17 | C22 | C21 | C20 | 0.3° | 0.0° |
| C22 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C22 | C21 | H10 | 179.7° | 179.9° |
| C22 | C17 | N16 | H20 | 180.0° | 179.6° |
| C22 | C17 | C18 | H21 | 179.8° | 180.0° |
| N16 | C17 | C18 | C19 | 179.0° | 179.5° |
| C17 | N16 | C15 | H9 | 180.0° | 180.0° |
| N16 | C17 | C18 | H21 | 1.0° | 0.4° |
| C21 | C20 | F23 | C19 | 177.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H22 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C18 | C17 | N16 | H20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H22 | 180.0° | 180.0° |
| F23 | C20 | C19 | C18 | 177.0° | 180.0° |
| F23 | C20 | C21 | H10 | 3.1° | 0.0° |
| F23 | C20 | C19 | H22 | 3.0° | 0.0° |
| C20 | C19 | C18 | H22 | 180.0° | 180.0° |
| C19 | C20 | C21 | H10 | 179.5° | 179.9° |
| C20 | C19 | C18 | H21 | 180.0° | 180.0° |
| H1 | N3 | C2 | H13 | 47.0° | 78.7° |
| H1 | N3 | C2 | H14 | 72.7° | 40.6° |
| H2 | C5 | C6 | H4 | 169.9° | 169.0° |
| H3 | C5 | C6 | H4 | 50.1° | 49.3° |
| H4 | C6 | C1 | H11 | 68.3° | 172.0° |
| H4 | C6 | C1 | H12 | 171.6° | 67.7° |
| H5 | C10 | C9 | H15 | 58.3° | 174.9° |
| H5 | C10 | C9 | H16 | 60.9° | 54.5° |
| H5 | C10 | C11 | H17 | 102.9° | 178.6° |
| H6 | C10 | C9 | H15 | 177.5° | 54.8° |
| H6 | C10 | C9 | H16 | 58.2° | 65.6° |
| H6 | C10 | C11 | H17 | 16.2° | 61.3° |
| H7 | C13 | C12 | H18 | 69.4° | 54.8° |
| H7 | C13 | C12 | H19 | 170.2° | 174.9° |
| H8 | C13 | C12 | H18 | 50.3° | 65.5° |
| H8 | C13 | C12 | H19 | 70.1° | 54.6° |
| H9 | C15 | N16 | H20 | 0.0° | 0.0° |
| H11 | C1 | C2 | H13 | 35.1° | 170.8° |
| H11 | C1 | C2 | H14 | 84.6° | 51.5° |
| H12 | C1 | C2 | H13 | 155.3° | 50.4° |
| H12 | C1 | C2 | H14 | 35.6° | 68.9° |
| H17 | C11 | C12 | H18 | 43.0° | 61.3° |
| H17 | C11 | C12 | H19 | 163.4° | 178.6° |
| H21 | C18 | C19 | H22 | 0.0° | 0.0° |
