A1IEZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | N | sing | 1.46Å | 1.47Å | |
| N | C5 | sing | 1.35Å | 1.39Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| F | C13 | sing | 1.35Å | 1.33Å | |
| C8 | C14 | doub | 1.37Å | 1.42Å | Aromatic |
| C6 | C14 | sing | 1.45Å | 1.43Å | Aromatic |
| C14 | N3 | sing | 1.40Å | 1.39Å | |
| N3 | C15 | sing | 1.40Å | 1.40Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| O2 | C20 | sing | 1.36Å | 1.37Å | |
| C21 | O2 | sing | 1.43Å | 1.42Å | |
| C19 | CL | sing | 1.74Å | 1.72Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 113.2° | 114.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C1 | C2 | 105.5° | 109.4° |
| O | C1 | H5 | 110.4° | 109.4° |
| O | C1 | H6 | 110.4° | 109.4° |
| C1 | C2 | C3 | 115.1° | 109.4° |
| C1 | C2 | H7 | 108.0° | 109.5° |
| C1 | C2 | H8 | 108.0° | 109.5° |
| C2 | C1 | H5 | 110.4° | 109.5° |
| C2 | C1 | H6 | 110.5° | 109.5° |
| C2 | C3 | C4 | 108.1° | 109.6° |
| C2 | C3 | C7 | 114.6° | 109.6° |
| C2 | C3 | H | 108.1° | 109.7° |
| C3 | C2 | H7 | 108.0° | 109.5° |
| C3 | C2 | H8 | 108.1° | 109.4° |
| C3 | C4 | N | 116.3° | 113.1° |
| C4 | C3 | C7 | 109.1° | 108.8° |
| C3 | C4 | H10 | 107.7° | 108.8° |
| C3 | C4 | H9 | 107.8° | 108.8° |
| C4 | C3 | H | 108.0° | 109.6° |
| C4 | N | C5 | 124.7° | 122.5° |
| N | C4 | H10 | 107.7° | 108.8° |
| N | C4 | H9 | 107.7° | 108.8° |
| C4 | N | H11 | 117.6° | 118.7° |
| N | C5 | O1 | 118.9° | 121.7° |
| N | C5 | C6 | 116.2° | 116.6° |
| C5 | N | H11 | 117.7° | 118.8° |
| O1 | C5 | C6 | 124.9° | 121.7° |
| C5 | C6 | C7 | 121.9° | 121.1° |
| C5 | C6 | C14 | 129.8° | 132.0° |
| C6 | C7 | C3 | 124.2° | 120.8° |
| C6 | C7 | N1 | 107.7° | 108.4° |
| C7 | C6 | C14 | 108.2° | 106.9° |
| C3 | C7 | N1 | 128.0° | 130.8° |
| C7 | C3 | H | 108.7° | 109.5° |
| C7 | N1 | C8 | 111.1° | 110.2° |
| C7 | N1 | H1 | 124.5° | 124.9° |
| N1 | C8 | C9 | 120.4° | 125.6° |
| N1 | C8 | C14 | 106.3° | 108.6° |
| C8 | N1 | H1 | 124.5° | 124.9° |
| C8 | C9 | C10 | 120.7° | 121.0° |
| C8 | C9 | C13 | 122.7° | 120.9° |
| C9 | C8 | C14 | 133.2° | 125.7° |
| C9 | C10 | C11 | 120.0° | 119.0° |
| C10 | C9 | C13 | 116.3° | 118.1° |
| C9 | C10 | H12 | 120.0° | 120.4° |
| C10 | C11 | N2 | 123.6° | 121.0° |
| C11 | C10 | H12 | 120.0° | 120.5° |
| C10 | C11 | H13 | 118.2° | 119.5° |
| C11 | N2 | C12 | 117.3° | 122.1° |
| N2 | C11 | H13 | 118.2° | 119.5° |
| N2 | C12 | C13 | 122.8° | 120.9° |
| N2 | C12 | H14 | 118.6° | 119.6° |
| C12 | C13 | C9 | 119.9° | 118.9° |
| C12 | C13 | F | 117.8° | 120.6° |
| C13 | C12 | H14 | 118.6° | 119.5° |
| C9 | C13 | F | 122.3° | 120.5° |
| C8 | C14 | C6 | 106.8° | 105.8° |
| C8 | C14 | N3 | 130.3° | 127.1° |
| C6 | C14 | N3 | 122.8° | 127.1° |
| C14 | N3 | C15 | 124.9° | 120.0° |
| C14 | N3 | H15 | 117.6° | 120.0° |
| N3 | C15 | C16 | 123.2° | 120.1° |
| N3 | C15 | C20 | 118.0° | 120.1° |
| C15 | N3 | H15 | 117.6° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | C20 | 118.7° | 119.8° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 121.3° | 120.2° |
| C16 | C17 | H17 | 119.4° | 119.9° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C17 | C18 | C19 | 118.8° | 120.2° |
| C18 | C17 | H17 | 119.3° | 119.9° |
| C17 | C18 | H18 | 120.6° | 120.0° |
| C18 | C19 | C20 | 121.6° | 120.0° |
| C18 | C19 | CL | 117.3° | 120.0° |
| C19 | C18 | H18 | 120.6° | 119.9° |
| C19 | C20 | C15 | 119.3° | 119.8° |
| C19 | C20 | O2 | 121.4° | 120.1° |
| C20 | C19 | CL | 121.0° | 120.0° |
| C15 | C20 | O2 | 119.3° | 120.1° |
| C20 | O2 | C21 | 113.5° | 117.0° |
| O2 | C21 | H20 | 109.5° | 109.4° |
| O2 | C21 | H21 | 109.5° | 109.5° |
| O2 | C21 | H19 | 109.5° | 109.5° |
| H10 | C4 | H9 | 109.5° | 108.6° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H19 | 109.5° | 109.5° |
| H21 | C21 | H19 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 160.6° | 180.0° |
| C | O | C1 | H5 | 80.0° | 60.0° |
| C | O | C1 | H6 | 41.2° | 60.0° |
| O | C | H3 | H4 | 120.0° | 120.1° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H4 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | H5 | 119.4° | 120.0° |
| O | C1 | C2 | H6 | 119.4° | 120.0° |
| O | C1 | C2 | C3 | 44.1° | 180.0° |
| O | C1 | C2 | H7 | 76.7° | 60.0° |
| O | C1 | C2 | H8 | 164.9° | 60.0° |
| O | C1 | H5 | H6 | 121.8° | 120.0° |
| C1 | O | C | H3 | 180.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 120.8° | 120.0° |
| C1 | C2 | C3 | H8 | 120.8° | 119.9° |
| C1 | C2 | C3 | C4 | 171.7° | 65.0° |
| C1 | C2 | C3 | C7 | 66.4° | 175.7° |
| C1 | C2 | C3 | H | 55.0° | 55.4° |
| C1 | C2 | H7 | H8 | 117.4° | 120.0° |
| C2 | C1 | H5 | H6 | 121.8° | 120.0° |
| C2 | C3 | C4 | C7 | 125.2° | 119.8° |
| C2 | C3 | C4 | H | 116.7° | 120.5° |
| C2 | C3 | C4 | N | 156.4° | 166.2° |
| C2 | C3 | C7 | C6 | 145.3° | 148.8° |
| C2 | C3 | C7 | H | 121.0° | 120.4° |
| C2 | C3 | C7 | N1 | 37.3° | 31.0° |
| C2 | C3 | C4 | H10 | 82.7° | 45.3° |
| C2 | C3 | C4 | H9 | 35.3° | 72.8° |
| C3 | C2 | H7 | H8 | 117.4° | 120.0° |
| C3 | C2 | C1 | H5 | 163.4° | 60.0° |
| C3 | C2 | C1 | H6 | 75.3° | 60.1° |
| C3 | C4 | N | H10 | 121.0° | 121.0° |
| C3 | C4 | N | H9 | 121.0° | 120.9° |
| C3 | C4 | N | C5 | 24.2° | 39.1° |
| C4 | C3 | C7 | C6 | 23.9° | 28.9° |
| C4 | C3 | C7 | H | 117.6° | 119.7° |
| C4 | C3 | C7 | N1 | 158.7° | 150.9° |
| C3 | C4 | H10 | H9 | 116.9° | 118.2° |
| C3 | C4 | N | H11 | 155.8° | 140.8° |
| C4 | C3 | C2 | H7 | 50.8° | 175.0° |
| C4 | C3 | C2 | H8 | 67.5° | 55.0° |
| C4 | N | C5 | H11 | 180.0° | 179.9° |
| C4 | N | C5 | O1 | 175.6° | 171.9° |
| C4 | N | C5 | C6 | 4.4° | 8.1° |
| N | C4 | C3 | C7 | 31.1° | 46.4° |
| N | C4 | H10 | H9 | 116.9° | 118.2° |
| N | C4 | C3 | H | 86.9° | 73.3° |
| N | C5 | O1 | C6 | 179.9° | 179.9° |
| N | C5 | C6 | C7 | 5.7° | 12.8° |
| N | C5 | C6 | C14 | 169.7° | 167.6° |
| C5 | N | C4 | H10 | 145.2° | 81.8° |
| C5 | N | C4 | H9 | 96.8° | 160.1° |
| O1 | C5 | C6 | C7 | 174.4° | 167.2° |
| O1 | C5 | C6 | C14 | 10.2° | 12.4° |
| O1 | C5 | N | H11 | 4.4° | 8.2° |
| C5 | C6 | C7 | C14 | 176.3° | 179.7° |
| C5 | C6 | C7 | C3 | 6.0° | 0.3° |
| C5 | C6 | C7 | N1 | 176.2° | 179.8° |
| C5 | C6 | C14 | C8 | 175.7° | 180.0° |
| C5 | C6 | C14 | N3 | 1.3° | 0.4° |
| C6 | C5 | N | H11 | 175.7° | 171.8° |
| C6 | C7 | C3 | N1 | 177.4° | 179.8° |
| C6 | C7 | N1 | C8 | 0.0° | 0.1° |
| C7 | C6 | C14 | C8 | 0.2° | 0.3° |
| C7 | C6 | C14 | N3 | 177.2° | 179.9° |
| C6 | C7 | N1 | H1 | 180.0° | 179.8° |
| C6 | C7 | C3 | H | 93.7° | 90.8° |
| C3 | C7 | N1 | C8 | 177.8° | 179.7° |
| C3 | C7 | C6 | C14 | 177.7° | 180.0° |
| C3 | C7 | N1 | H1 | 2.3° | 0.0° |
| C7 | C3 | C4 | H10 | 152.1° | 74.5° |
| C7 | C3 | C4 | H9 | 89.9° | 167.4° |
| C7 | C3 | C2 | H7 | 172.8° | 55.7° |
| C7 | C3 | C2 | H8 | 54.4° | 64.3° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 177.0° | 179.7° |
| C7 | N1 | C8 | C14 | 0.1° | 0.3° |
| N1 | C7 | C6 | C14 | 0.1° | 0.1° |
| N1 | C7 | C3 | H | 83.7° | 89.4° |
| N1 | C8 | C9 | C14 | 176.3° | 180.0° |
| N1 | C8 | C9 | C10 | 160.2° | 66.1° |
| N1 | C8 | C9 | C13 | 12.7° | 114.0° |
| N1 | C8 | C14 | C6 | 0.2° | 0.4° |
| N1 | C8 | C14 | N3 | 176.9° | 180.0° |
| C8 | C9 | C10 | C13 | 173.4° | 179.9° |
| C8 | C9 | C10 | C11 | 170.8° | 179.9° |
| C8 | C9 | C13 | C12 | 171.4° | 179.9° |
| C8 | C9 | C13 | F | 8.9° | 0.1° |
| C9 | C8 | C14 | C6 | 176.5° | 179.6° |
| C9 | C8 | C14 | N3 | 0.3° | 0.0° |
| C9 | C8 | N1 | H1 | 3.0° | 0.0° |
| C8 | C9 | C10 | H12 | 9.2° | 0.4° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | N2 | 1.7° | 0.3° |
| C10 | C9 | C13 | C12 | 1.9° | 0.0° |
| C10 | C9 | C13 | F | 177.8° | 180.0° |
| C10 | C9 | C8 | C14 | 16.0° | 113.9° |
| C9 | C10 | C11 | H13 | 178.3° | 179.7° |
| C10 | C11 | N2 | H13 | 180.0° | 180.0° |
| C10 | C11 | N2 | C12 | 0.1° | 0.6° |
| C11 | C10 | C9 | C13 | 2.6° | 0.0° |
| C11 | N2 | C12 | C13 | 0.9° | 0.6° |
| N2 | C11 | C10 | H12 | 178.3° | 180.0° |
| C11 | N2 | C12 | H14 | 179.1° | 179.7° |
| N2 | C12 | C13 | H14 | 180.0° | 179.7° |
| N2 | C12 | C13 | C9 | 0.1° | 0.3° |
| N2 | C12 | C13 | F | 179.6° | 179.7° |
| C12 | N2 | C11 | H13 | 179.9° | 179.4° |
| C12 | C13 | C9 | F | 179.7° | 180.0° |
| C13 | C9 | C8 | C14 | 171.0° | 66.0° |
| C13 | C9 | C10 | H12 | 177.4° | 179.7° |
| C9 | C13 | C12 | H14 | 179.8° | 180.0° |
| F | C13 | C12 | H14 | 0.4° | 0.0° |
| C8 | C14 | C6 | N3 | 177.0° | 179.6° |
| C8 | C14 | N3 | C15 | 72.5° | 104.1° |
| C14 | C8 | N1 | H1 | 179.9° | 180.0° |
| C8 | C14 | N3 | H15 | 107.5° | 76.0° |
| C6 | C14 | N3 | C15 | 111.3° | 75.5° |
| C6 | C14 | N3 | H15 | 68.7° | 104.5° |
| C14 | N3 | C15 | H15 | 180.0° | 180.0° |
| C14 | N3 | C15 | C16 | 10.8° | 5.9° |
| C14 | N3 | C15 | C20 | 172.2° | 174.3° |
| N3 | C15 | C16 | C20 | 177.0° | 179.8° |
| N3 | C15 | C16 | C17 | 176.2° | 179.7° |
| N3 | C15 | C20 | C19 | 175.8° | 179.9° |
| N3 | C15 | C20 | O2 | 4.1° | 0.0° |
| N3 | C15 | C16 | H16 | 3.8° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.5° | 0.5° |
| C16 | C15 | C20 | C19 | 1.3° | 0.2° |
| C16 | C15 | C20 | O2 | 178.7° | 179.8° |
| C16 | C15 | N3 | H15 | 169.2° | 174.1° |
| C15 | C16 | C17 | H17 | 179.5° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.7° | 0.3° |
| C17 | C16 | C15 | C20 | 0.8° | 0.5° |
| C16 | C17 | C18 | H18 | 179.3° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 1.2° | 0.0° |
| C17 | C18 | C19 | CL | 174.9° | 179.9° |
| C18 | C17 | C16 | H16 | 179.5° | 179.7° |
| C18 | C19 | C20 | CL | 176.0° | 179.9° |
| C18 | C19 | C20 | C15 | 1.6° | 0.0° |
| C18 | C19 | C20 | O2 | 178.5° | 180.0° |
| C19 | C18 | C17 | H17 | 179.3° | 180.0° |
| C19 | C20 | C15 | O2 | 179.9° | 179.9° |
| C19 | C20 | O2 | C21 | 85.5° | 90.1° |
| C20 | C19 | C18 | H18 | 178.8° | 179.8° |
| C15 | C20 | O2 | C21 | 94.5° | 90.0° |
| C15 | C20 | C19 | CL | 174.4° | 179.9° |
| C20 | C15 | N3 | H15 | 7.8° | 5.7° |
| C20 | C15 | C16 | H16 | 179.2° | 179.7° |
| O2 | C20 | C19 | CL | 5.5° | 0.1° |
| C20 | O2 | C21 | H20 | 180.0° | 180.0° |
| C20 | O2 | C21 | H21 | 60.0° | 60.0° |
| C20 | O2 | C21 | H19 | 60.0° | 60.0° |
| O2 | C21 | H20 | H21 | 120.0° | 120.0° |
| O2 | C21 | H20 | H19 | 120.0° | 120.0° |
| O2 | C21 | H21 | H19 | 120.0° | 120.0° |
| CL | C19 | C18 | H18 | 5.1° | 0.3° |
| H10 | C4 | N | H11 | 34.8° | 98.3° |
| H10 | C4 | C3 | H | 34.1° | 165.8° |
| H9 | C4 | N | H11 | 83.2° | 19.8° |
| H9 | C4 | C3 | H | 152.1° | 47.7° |
| H12 | C10 | C11 | H13 | 1.7° | 0.0° |
| H17 | C17 | C18 | H18 | 0.7° | 0.3° |
| H17 | C17 | C16 | H16 | 0.5° | 0.1° |
| H20 | C21 | H21 | H19 | 120.0° | 120.0° |
| H | C3 | C2 | H7 | 65.9° | 64.6° |
| H | C3 | C2 | H8 | 175.8° | 175.4° |
| H7 | C2 | C1 | H5 | 42.6° | 180.0° |
| H7 | C2 | C1 | H6 | 163.9° | 59.9° |
| H8 | C2 | C1 | H5 | 75.7° | 59.9° |
| H8 | C2 | C1 | H6 | 45.5° | 180.0° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
