A1AV1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.47Å | |
| C5 | C7 | sing | 1.53Å | 1.50Å | |
| O2 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| O2 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C10 | sing | 1.48Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.39Å | Aromatic |
| C20 | C17 | sing | 1.52Å | 1.51Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C23 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.42Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O3 | sing | 1.44Å | 1.45Å | |
| C15 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.37Å | |
| C18 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | N3 | sing | 1.33Å | 82.83Å | |
| N3 | N4 | doub | 1.12Å | 0.00Å | |
| N4 | N5 | doub | 1.12Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 60.6° | 60.0° |
| C6 | C5 | C4 | 119.2° | 117.5° |
| C6 | C5 | C7 | 58.9° | 60.0° |
| C6 | C5 | H1 | 115.7° | 117.5° |
| C5 | C6 | H2 | 119.9° | 117.5° |
| C5 | C6 | H3 | 119.9° | 117.5° |
| C6 | C7 | C5 | 60.5° | 60.0° |
| C7 | C6 | H2 | 119.9° | 117.6° |
| C7 | C6 | H3 | 119.9° | 117.5° |
| C6 | C7 | H4 | 119.9° | 117.5° |
| C6 | C7 | H5 | 119.9° | 117.5° |
| C4 | C5 | C7 | 118.9° | 117.5° |
| C5 | C4 | O2 | 117.3° | 126.8° |
| C5 | C4 | C8 | 134.8° | 126.8° |
| C4 | C5 | H1 | 116.2° | 115.5° |
| C7 | C5 | H1 | 115.7° | 117.5° |
| C5 | C7 | H4 | 119.9° | 117.5° |
| C5 | C7 | H5 | 119.9° | 117.5° |
| C4 | O2 | N2 | 107.8° | 111.6° |
| O2 | C4 | C8 | 108.0° | 106.4° |
| O2 | N2 | C3 | 106.2° | 111.6° |
| C4 | C8 | C3 | 107.2° | 104.0° |
| C4 | C8 | H6 | 126.4° | 127.9° |
| N2 | C3 | C8 | 110.7° | 106.4° |
| N2 | C3 | C2 | 119.6° | 126.8° |
| C8 | C3 | C2 | 129.6° | 126.8° |
| C3 | C8 | H6 | 126.4° | 128.0° |
| C3 | C2 | N1 | 113.4° | 109.5° |
| C3 | C2 | H17 | 108.5° | 109.4° |
| C3 | C2 | H18 | 108.5° | 109.5° |
| C9 | N1 | C2 | 118.6° | 120.0° |
| C9 | N1 | C1 | 122.0° | 120.0° |
| N1 | C9 | H20 | 109.5° | 109.5° |
| N1 | C9 | H21 | 109.5° | 109.5° |
| N1 | C9 | H22 | 109.5° | 109.5° |
| C2 | N1 | C1 | 119.4° | 120.0° |
| N1 | C2 | H17 | 108.5° | 109.4° |
| N1 | C2 | H18 | 108.5° | 109.5° |
| N1 | C1 | C10 | 119.2° | 120.0° |
| N1 | C1 | O1 | 121.1° | 120.0° |
| C10 | C1 | O1 | 119.6° | 120.0° |
| C1 | C10 | C11 | 121.8° | 119.9° |
| C1 | C10 | C23 | 119.1° | 119.9° |
| C11 | C10 | C23 | 119.2° | 120.2° |
| C10 | C11 | C12 | 120.3° | 119.7° |
| C10 | C11 | H12 | 119.9° | 120.1° |
| C10 | C23 | C14 | 121.3° | 120.5° |
| C10 | C23 | H19 | 119.3° | 119.8° |
| C11 | C12 | C13 | 119.7° | 119.6° |
| C12 | C11 | H12 | 119.8° | 120.1° |
| C11 | C12 | N3 | 81.3° | 120.2° |
| C17 | C20 | C19 | 100.1° | 101.9° |
| C20 | C17 | C16 | 132.0° | 132.1° |
| C20 | C17 | C18 | 108.2° | 107.0° |
| C17 | C20 | H8 | 111.8° | 110.9° |
| C17 | C20 | H9 | 111.8° | 110.9° |
| C20 | C19 | O3 | 106.4° | 102.8° |
| C19 | C20 | H8 | 111.8° | 111.0° |
| C19 | C20 | H9 | 111.8° | 111.0° |
| C20 | C19 | H15 | 110.2° | 110.7° |
| C20 | C19 | H16 | 110.2° | 110.8° |
| C23 | C14 | C13 | 118.7° | 120.2° |
| C23 | C14 | C15 | 120.2° | 119.9° |
| C14 | C23 | H19 | 119.3° | 119.8° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C12 | C13 | H7 | 119.7° | 120.0° |
| C13 | C12 | N3 | 130.7° | 120.2° |
| C17 | C16 | C15 | 119.7° | 119.9° |
| C16 | C17 | C18 | 119.8° | 120.9° |
| C17 | C16 | H14 | 120.1° | 120.0° |
| C16 | C15 | C14 | 120.9° | 120.3° |
| C16 | C15 | C22 | 118.5° | 119.5° |
| C15 | C16 | H14 | 120.1° | 120.1° |
| C13 | C14 | C15 | 121.1° | 119.9° |
| C14 | C13 | H7 | 119.6° | 120.1° |
| C14 | C15 | C22 | 120.5° | 120.2° |
| C17 | C18 | O3 | 112.5° | 111.2° |
| C17 | C18 | C21 | 122.8° | 119.1° |
| C19 | O3 | C18 | 105.6° | 109.3° |
| O3 | C19 | H15 | 110.3° | 110.7° |
| O3 | C19 | H16 | 110.2° | 110.7° |
| C15 | C22 | C21 | 121.9° | 120.2° |
| C15 | C22 | H11 | 119.0° | 119.9° |
| O3 | C18 | C21 | 124.7° | 129.7° |
| C18 | C21 | C22 | 117.2° | 120.4° |
| C18 | C21 | H10 | 121.4° | 119.8° |
| C22 | C21 | H10 | 121.4° | 119.8° |
| C21 | C22 | H11 | 119.1° | 119.9° |
| H2 | C6 | H3 | 109.4° | 115.5° |
| H4 | C7 | H5 | 109.5° | 115.5° |
| H8 | C20 | H9 | 109.5° | 110.9° |
| H15 | C19 | H16 | 109.5° | 110.8° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H22 | 109.4° | 109.4° |
| H21 | C9 | H22 | 109.5° | 109.4° |
| C12 | N3 | N4 | 90.0° | 120.0° |
| N3 | N4 | N5 | 90.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H2 | 109.7° | 107.5° |
| C5 | C6 | C7 | H3 | 109.6° | 107.5° |
| C6 | C5 | C4 | C7 | 68.4° | 68.6° |
| C6 | C5 | C4 | H1 | 146.2° | 145.7° |
| C6 | C5 | C7 | H1 | 105.8° | 107.5° |
| C6 | C5 | C4 | O2 | 57.1° | 8.3° |
| C6 | C5 | C4 | C8 | 122.6° | 171.4° |
| C5 | C6 | H2 | H3 | 144.4° | 145.7° |
| C5 | C6 | C7 | H4 | 109.6° | 107.5° |
| C5 | C6 | C7 | H5 | 109.6° | 107.4° |
| C7 | C6 | H2 | H3 | 144.4° | 145.6° |
| C6 | C7 | H4 | H5 | 144.5° | 145.8° |
| C4 | C5 | C7 | H1 | 145.6° | 145.0° |
| C5 | C4 | O2 | C8 | 179.8° | 179.7° |
| C5 | C4 | O2 | N2 | 179.9° | 179.9° |
| C5 | C4 | C8 | C3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 1.7° | 0.0° |
| C4 | C5 | C6 | H3 | 142.4° | 145.0° |
| C4 | C5 | C7 | H4 | 1.0° | 145.0° |
| C4 | C5 | C7 | H5 | 141.8° | 0.0° |
| C5 | C4 | C8 | H6 | 0.2° | 0.0° |
| C7 | C5 | C4 | O2 | 125.5° | 60.3° |
| C7 | C5 | C4 | C8 | 54.2° | 120.0° |
| C5 | C7 | H4 | H5 | 144.4° | 145.6° |
| C4 | O2 | N2 | C3 | 0.0° | 0.4° |
| O2 | C4 | C8 | C3 | 0.4° | 0.2° |
| O2 | C4 | C5 | H1 | 89.1° | 154.0° |
| O2 | C4 | C8 | H6 | 179.6° | 179.8° |
| N2 | O2 | C4 | C8 | 0.3° | 0.4° |
| O2 | N2 | C3 | C8 | 0.2° | 0.3° |
| O2 | N2 | C3 | C2 | 179.6° | 179.7° |
| C4 | C8 | C3 | N2 | 0.4° | 0.0° |
| C4 | C8 | C3 | H6 | 180.0° | 180.0° |
| C4 | C8 | C3 | C2 | 179.7° | 180.0° |
| C8 | C4 | C5 | H1 | 91.3° | 25.7° |
| N2 | C3 | C8 | C2 | 179.3° | 180.0° |
| N2 | C3 | C2 | N1 | 132.6° | 85.0° |
| N2 | C3 | C8 | H6 | 179.6° | 180.0° |
| N2 | C3 | C2 | H17 | 12.0° | 155.1° |
| N2 | C3 | C2 | H18 | 106.8° | 35.0° |
| C8 | C3 | C2 | N1 | 48.1° | 95.0° |
| C8 | C3 | C2 | H17 | 168.7° | 24.9° |
| C8 | C3 | C2 | H18 | 72.5° | 145.0° |
| C3 | C2 | N1 | C9 | 79.2° | 89.7° |
| C3 | C2 | N1 | H17 | 120.6° | 120.0° |
| C3 | C2 | N1 | H18 | 120.6° | 120.1° |
| C3 | C2 | N1 | C1 | 100.9° | 90.0° |
| C2 | C3 | C8 | H6 | 0.3° | 0.0° |
| C3 | C2 | H17 | H18 | 118.2° | 120.1° |
| C9 | N1 | C2 | C1 | 179.9° | 179.7° |
| C9 | N1 | C1 | C10 | 4.8° | 5.7° |
| C9 | N1 | C1 | O1 | 176.6° | 174.4° |
| C9 | N1 | C2 | H17 | 41.4° | 30.3° |
| C9 | N1 | C2 | H18 | 160.2° | 150.2° |
| N1 | C9 | H20 | H21 | 120.0° | 120.1° |
| N1 | C9 | H20 | H22 | 120.0° | 120.0° |
| N1 | C9 | H21 | H22 | 120.0° | 120.0° |
| C2 | N1 | C1 | C10 | 175.1° | 174.6° |
| C2 | N1 | C1 | O1 | 3.6° | 5.3° |
| N1 | C2 | H17 | H18 | 118.2° | 120.0° |
| C2 | N1 | C9 | H20 | 180.0° | 88.3° |
| C2 | N1 | C9 | H21 | 60.0° | 31.8° |
| C2 | N1 | C9 | H22 | 60.0° | 151.8° |
| N1 | C1 | C10 | O1 | 178.7° | 179.9° |
| N1 | C1 | C10 | C11 | 114.5° | 30.6° |
| N1 | C1 | C10 | C23 | 67.2° | 149.1° |
| C1 | N1 | C2 | H17 | 138.5° | 150.1° |
| C1 | N1 | C2 | H18 | 19.7° | 30.1° |
| C1 | N1 | C9 | H20 | 0.1° | 92.1° |
| C1 | N1 | C9 | H21 | 120.1° | 147.9° |
| C1 | N1 | C9 | H22 | 119.9° | 27.9° |
| C1 | C10 | C11 | C23 | 178.3° | 179.7° |
| C1 | C10 | C11 | C12 | 179.1° | 179.7° |
| C1 | C10 | C23 | C14 | 179.1° | 179.7° |
| C1 | C10 | C11 | H12 | 0.9° | 0.4° |
| C1 | C10 | C23 | H19 | 0.9° | 0.2° |
| O1 | C1 | C10 | C11 | 66.8° | 149.3° |
| O1 | C1 | C10 | C23 | 111.4° | 31.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C23 | C14 | 0.8° | 0.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C23 | H19 | 179.2° | 179.9° |
| C10 | C11 | C12 | N3 | 132.8° | 180.0° |
| C23 | C10 | C11 | C12 | 0.8° | 0.0° |
| C10 | C23 | C14 | H19 | 180.0° | 179.9° |
| C10 | C23 | C14 | C13 | 0.5° | 0.1° |
| C10 | C23 | C14 | C15 | 179.8° | 179.9° |
| C23 | C10 | C11 | H12 | 179.2° | 179.9° |
| C11 | C12 | C13 | N3 | 105.1° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H7 | 179.8° | 180.0° |
| C11 | C12 | N3 | N4 | 90.0° | 0.0° |
| C17 | C20 | C19 | H8 | 118.4° | 118.1° |
| C17 | C20 | C19 | H9 | 118.5° | 118.1° |
| C20 | C17 | C16 | C18 | 180.0° | 179.5° |
| C20 | C17 | C16 | C15 | 179.4° | 179.2° |
| C17 | C20 | C19 | O3 | 25.2° | 25.4° |
| C20 | C17 | C18 | O3 | 0.4° | 0.7° |
| C20 | C17 | C18 | C21 | 179.9° | 179.4° |
| C17 | C20 | H8 | H9 | 124.4° | 123.7° |
| C20 | C17 | C16 | H14 | 0.6° | 0.7° |
| C17 | C20 | C19 | H15 | 94.3° | 143.7° |
| C17 | C20 | C19 | H16 | 144.7° | 92.9° |
| C19 | C20 | C17 | C16 | 164.6° | 163.9° |
| C19 | C20 | C17 | C18 | 15.4° | 15.7° |
| C20 | C19 | O3 | H15 | 119.5° | 118.3° |
| C20 | C19 | O3 | H16 | 119.5° | 118.4° |
| C20 | C19 | O3 | C18 | 26.8° | 27.6° |
| C19 | C20 | H8 | H9 | 124.4° | 123.8° |
| C20 | C19 | H15 | H16 | 121.4° | 123.3° |
| C23 | C14 | C13 | C12 | 0.2° | 0.0° |
| C23 | C14 | C15 | C16 | 50.6° | 179.8° |
| C23 | C14 | C13 | C15 | 179.7° | 180.0° |
| C23 | C14 | C15 | C22 | 128.1° | 0.0° |
| C23 | C14 | C13 | H7 | 179.8° | 179.9° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C12 | C11 | H12 | 179.5° | 180.0° |
| C13 | C12 | N3 | N4 | 90.0° | 179.9° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.6° | 179.7° |
| C17 | C16 | C15 | C22 | 0.9° | 0.1° |
| C16 | C17 | C18 | O3 | 179.6° | 179.7° |
| C16 | C17 | C18 | C21 | 0.1° | 0.2° |
| C16 | C17 | C20 | H8 | 46.2° | 78.0° |
| C16 | C17 | C20 | H9 | 76.9° | 45.7° |
| C16 | C15 | C14 | C13 | 129.8° | 0.2° |
| C16 | C15 | C14 | C22 | 178.6° | 179.8° |
| C15 | C16 | C17 | C18 | 0.6° | 0.3° |
| C16 | C15 | C22 | C21 | 0.6° | 0.4° |
| C16 | C15 | C22 | H11 | 179.4° | 179.6° |
| C13 | C14 | C15 | C22 | 51.6° | 180.0° |
| C13 | C14 | C23 | H19 | 179.5° | 180.0° |
| C14 | C13 | C12 | N3 | 105.3° | 180.0° |
| C14 | C15 | C22 | C21 | 179.2° | 179.9° |
| C15 | C14 | C13 | H7 | 0.1° | 0.1° |
| C14 | C15 | C22 | H11 | 0.8° | 0.2° |
| C14 | C15 | C16 | H14 | 0.4° | 0.2° |
| C15 | C14 | C23 | H19 | 0.2° | 0.0° |
| C17 | C18 | O3 | C19 | 17.2° | 18.7° |
| C17 | C18 | O3 | C21 | 179.5° | 179.9° |
| C17 | C18 | C21 | C22 | 0.4° | 0.3° |
| C18 | C17 | C20 | H8 | 133.8° | 102.5° |
| C18 | C17 | C20 | H9 | 103.1° | 133.9° |
| C17 | C18 | C21 | H10 | 179.6° | 179.8° |
| C18 | C17 | C16 | H14 | 179.4° | 179.8° |
| C19 | O3 | C18 | C21 | 163.3° | 161.5° |
| O3 | C19 | C20 | H8 | 143.7° | 92.7° |
| O3 | C19 | C20 | H9 | 93.2° | 143.5° |
| O3 | C19 | H15 | H16 | 121.4° | 123.3° |
| C15 | C22 | C21 | C18 | 0.1° | 0.5° |
| C15 | C22 | C21 | H11 | 180.0° | 180.0° |
| C15 | C22 | C21 | H10 | 179.9° | 180.0° |
| C22 | C15 | C16 | H14 | 179.1° | 180.0° |
| O3 | C18 | C21 | C22 | 179.9° | 179.9° |
| O3 | C18 | C21 | H10 | 0.1° | 0.4° |
| C18 | O3 | C19 | H15 | 92.8° | 146.0° |
| C18 | O3 | C19 | H16 | 146.3° | 90.7° |
| C18 | C21 | C22 | H10 | 180.0° | 179.5° |
| C18 | C21 | C22 | H11 | 179.9° | 179.4° |
| H1 | C5 | C6 | H2 | 144.6° | 145.0° |
| H1 | C5 | C6 | H3 | 3.9° | 0.0° |
| H1 | C5 | C7 | H4 | 144.6° | 0.0° |
| H1 | C5 | C7 | H5 | 3.8° | 145.0° |
| H2 | C6 | C7 | H4 | 0.0° | 145.0° |
| H2 | C6 | C7 | H5 | 140.8° | 0.1° |
| H3 | C6 | C7 | H4 | 140.8° | 0.0° |
| H3 | C6 | C7 | H5 | 0.0° | 145.1° |
| H7 | C13 | C12 | N3 | 74.7° | 0.1° |
| H8 | C20 | C19 | H15 | 24.1° | 25.6° |
| H8 | C20 | C19 | H16 | 96.8° | 148.9° |
| H9 | C20 | C19 | H15 | 147.2° | 98.1° |
| H9 | C20 | C19 | H16 | 26.3° | 25.2° |
| H10 | C21 | C22 | H11 | 0.1° | 0.1° |
| H12 | C11 | C12 | N3 | 47.2° | 0.1° |
| H20 | C9 | H21 | H22 | 120.0° | 119.9° |
| C12 | N3 | N4 | N5 | 90.0° | 90.0° |
