A1IQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.14Å | |
| C1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | O1 | doub | 1.21Å | 1.25Å | |
| C13 | O2 | sing | 1.35Å | 1.25Å | |
| C12 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C23 | sing | 1.35Å | 1.40Å | |
| C23 | O4 | doub | 1.21Å | 1.21Å | |
| C23 | C24 | sing | 1.48Å | 1.49Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | CL1 | sing | 1.74Å | 1.74Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | F1 | sing | 1.40Å | 1.33Å | |
| C30 | F2 | sing | 1.40Å | 1.32Å | |
| C30 | F3 | sing | 1.40Å | 1.33Å | |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 172.7° | 179.9° |
| C1 | C2 | C3 | 119.6° | 119.9° |
| C1 | C2 | C7 | 119.0° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.6° |
| C3 | C2 | C7 | 121.3° | 120.1° |
| C2 | C3 | H1 | 119.7° | 119.7° |
| C3 | C4 | C5 | 117.8° | 120.2° |
| C3 | C4 | H2 | 121.1° | 119.9° |
| C4 | C3 | H1 | 119.7° | 119.7° |
| C4 | C5 | C6 | 121.7° | 119.8° |
| C4 | C5 | N3 | 133.4° | 133.5° |
| C5 | C4 | H2 | 121.1° | 119.9° |
| C5 | C6 | C7 | 119.8° | 119.9° |
| C5 | C6 | C8 | 107.2° | 106.3° |
| C6 | C5 | N3 | 104.9° | 106.8° |
| C7 | C6 | C8 | 132.9° | 133.8° |
| C6 | C7 | C2 | 118.8° | 119.4° |
| C6 | C7 | H3 | 120.6° | 120.3° |
| C6 | C8 | C9 | 130.0° | 126.2° |
| C6 | C8 | N2 | 109.8° | 107.6° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C9 | C8 | N2 | 119.9° | 126.2° |
| C8 | C9 | C15 | 122.1° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C10 | C9 | C15 | 118.7° | 119.9° |
| C9 | C10 | H4 | 119.7° | 119.9° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H4 | 119.7° | 119.9° |
| C10 | C11 | H5 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | C14 | 120.2° | 120.0° |
| C12 | C11 | H5 | 119.9° | 120.0° |
| C12 | C13 | O1 | 117.0° | 119.9° |
| C12 | C13 | O2 | 118.2° | 120.0° |
| C13 | C12 | C14 | 119.5° | 120.0° |
| O1 | C13 | O2 | 124.8° | 120.1° |
| C13 | O2 | H17 | 109.5° | 116.9° |
| C12 | C14 | C15 | 119.9° | 119.9° |
| C12 | C14 | H6 | 120.0° | 120.1° |
| C14 | C15 | O3 | 120.6° | 120.0° |
| C14 | C15 | C9 | 120.4° | 120.0° |
| C15 | C14 | H6 | 120.1° | 120.0° |
| C15 | O3 | C16 | 117.7° | 117.0° |
| O3 | C15 | C9 | 118.8° | 120.0° |
| O3 | C16 | C17 | 108.4° | 109.4° |
| O3 | C16 | H8 | 109.7° | 109.5° |
| O3 | C16 | H7 | 109.7° | 109.4° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | C22 | 120.9° | 120.0° |
| C17 | C16 | H8 | 109.7° | 109.5° |
| C17 | C16 | H7 | 109.7° | 109.4° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | C22 | 119.0° | 120.0° |
| C17 | C18 | H9 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.1° | 119.9° |
| C19 | C18 | H9 | 119.8° | 120.0° |
| C18 | C19 | H10 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H11 | 120.0° | 120.0° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | H11 | 120.0° | 120.0° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| C21 | C22 | C17 | 120.4° | 120.0° |
| C22 | C21 | H12 | 120.0° | 120.0° |
| C21 | C22 | H13 | 119.8° | 120.0° |
| C8 | N2 | N3 | 107.2° | 110.0° |
| N2 | N3 | C23 | 121.3° | 125.4° |
| N2 | N3 | C5 | 110.8° | 109.3° |
| N3 | C23 | O4 | 119.7° | 120.0° |
| N3 | C23 | C24 | 118.4° | 120.0° |
| C23 | N3 | C5 | 127.8° | 125.3° |
| O4 | C23 | C24 | 121.9° | 120.0° |
| C23 | C24 | C25 | 119.1° | 120.2° |
| C23 | C24 | C29 | 121.8° | 120.2° |
| C24 | C25 | CL1 | 121.6° | 120.1° |
| C24 | C25 | C26 | 121.2° | 119.8° |
| C25 | C24 | C29 | 119.1° | 119.7° |
| CL1 | C25 | C26 | 117.1° | 120.1° |
| C25 | C26 | C27 | 119.3° | 120.1° |
| C25 | C26 | H14 | 120.3° | 119.9° |
| C26 | C27 | C28 | 120.4° | 120.4° |
| C27 | C26 | H14 | 120.4° | 120.0° |
| C26 | C27 | H15 | 119.8° | 119.8° |
| C27 | C28 | C29 | 121.1° | 120.2° |
| C28 | C27 | H15 | 119.8° | 119.9° |
| C27 | C28 | H16 | 119.4° | 119.9° |
| C28 | C29 | C30 | 118.2° | 120.0° |
| C28 | C29 | C24 | 118.9° | 119.9° |
| C29 | C28 | H16 | 119.5° | 119.9° |
| C29 | C30 | F1 | 113.2° | 109.5° |
| C29 | C30 | F2 | 113.0° | 109.4° |
| C29 | C30 | F3 | 113.0° | 109.5° |
| C30 | C29 | C24 | 122.8° | 120.1° |
| F1 | C30 | F2 | 104.7° | 109.5° |
| F1 | C30 | F3 | 104.2° | 109.5° |
| F2 | C30 | F3 | 108.1° | 109.4° |
| C2 | C7 | H3 | 120.6° | 120.3° |
| C17 | C22 | H13 | 119.8° | 120.0° |
| H8 | C16 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 98.0° | 156.9° |
| N1 | C1 | C2 | C7 | 81.4° | 23.3° |
| C1 | C2 | C3 | C7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 179.7° |
| C1 | C2 | C7 | C6 | 178.9° | 179.7° |
| C1 | C2 | C7 | H3 | 1.1° | 0.2° |
| C1 | C2 | C3 | H1 | 0.4° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H2 | 178.0° | 180.0° |
| C3 | C2 | C7 | H3 | 179.5° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C4 | C3 | C2 | C7 | 1.0° | 0.0° |
| C3 | C4 | C5 | N3 | 179.2° | 180.0° |
| C4 | C5 | C6 | N3 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | C8 | 179.2° | 180.0° |
| C4 | C5 | N3 | N2 | 179.1° | 180.0° |
| C4 | C5 | N3 | C23 | 2.8° | 0.0° |
| C5 | C4 | C3 | H1 | 178.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.0° | 179.9° |
| C5 | C6 | C8 | C9 | 175.5° | 180.0° |
| C5 | C6 | C8 | N2 | 2.0° | 0.1° |
| C6 | C5 | N3 | N2 | 1.5° | 0.0° |
| C6 | C5 | N3 | C23 | 177.9° | 180.0° |
| C5 | C6 | C7 | C2 | 1.0° | 0.0° |
| C6 | C5 | C4 | H2 | 178.5° | 180.0° |
| C5 | C6 | C7 | H3 | 179.0° | 180.0° |
| C7 | C6 | C8 | C9 | 5.4° | 0.1° |
| C7 | C6 | C8 | N2 | 178.9° | 180.0° |
| C6 | C7 | C2 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | N3 | 179.5° | 180.0° |
| C6 | C8 | C9 | N2 | 173.0° | 179.9° |
| C6 | C8 | C9 | C10 | 130.3° | 49.3° |
| C6 | C8 | N2 | N3 | 2.9° | 0.1° |
| C8 | C6 | C7 | C2 | 180.0° | 179.9° |
| C6 | C8 | C9 | C15 | 43.2° | 131.0° |
| C8 | C6 | C5 | N3 | 0.2° | 0.1° |
| C8 | C6 | C7 | H3 | 0.0° | 0.1° |
| C8 | C9 | C10 | C15 | 173.7° | 179.8° |
| C8 | C9 | C10 | C11 | 176.7° | 180.0° |
| C8 | C9 | C15 | C14 | 177.1° | 179.7° |
| C8 | C9 | C15 | O3 | 7.0° | 0.1° |
| C9 | C8 | N2 | N3 | 177.2° | 180.0° |
| C8 | C9 | C10 | H4 | 3.3° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C9 | C15 | C14 | 3.5° | 0.5° |
| C10 | C9 | C15 | O3 | 179.5° | 179.7° |
| C10 | C9 | C8 | N2 | 42.7° | 130.7° |
| C9 | C10 | C11 | H5 | 179.2° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C14 | 1.0° | 0.0° |
| C11 | C10 | C9 | C15 | 3.0° | 0.2° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C13 | O1 | 173.8° | 180.0° |
| C11 | C12 | C13 | O2 | 5.4° | 0.0° |
| C11 | C12 | C14 | C15 | 0.4° | 0.3° |
| C12 | C11 | C10 | H4 | 179.2° | 180.0° |
| C11 | C12 | C14 | H6 | 179.6° | 180.0° |
| C12 | C13 | O1 | O2 | 179.1° | 179.9° |
| C13 | C12 | C14 | C15 | 179.7° | 179.7° |
| C13 | C12 | C11 | H5 | 0.2° | 0.1° |
| C13 | C12 | C14 | H6 | 0.3° | 0.1° |
| C12 | C13 | O2 | H17 | 179.1° | 180.0° |
| O1 | C13 | C12 | C14 | 7.0° | 0.1° |
| O1 | C13 | O2 | H17 | 0.0° | 0.1° |
| O2 | C13 | C12 | C14 | 173.8° | 180.0° |
| C12 | C14 | C15 | H6 | 180.0° | 179.8° |
| C12 | C14 | C15 | O3 | 177.7° | 179.7° |
| C12 | C14 | C15 | C9 | 1.8° | 0.5° |
| C14 | C12 | C11 | H5 | 179.0° | 180.0° |
| C14 | C15 | O3 | C9 | 175.9° | 179.8° |
| C14 | C15 | O3 | C16 | 9.9° | 5.2° |
| C15 | O3 | C16 | C17 | 172.0° | 175.1° |
| O3 | C15 | C14 | H6 | 2.3° | 0.1° |
| C15 | O3 | C16 | H8 | 68.2° | 64.8° |
| C15 | O3 | C16 | H7 | 52.1° | 55.2° |
| O3 | C16 | C17 | H8 | 119.9° | 120.0° |
| O3 | C16 | C17 | H7 | 119.8° | 119.9° |
| O3 | C16 | C17 | C18 | 99.1° | 85.0° |
| C16 | O3 | C15 | C9 | 174.2° | 175.1° |
| O3 | C16 | C17 | C22 | 79.8° | 95.1° |
| O3 | C16 | H8 | H7 | 120.5° | 120.0° |
| C16 | C17 | C18 | C22 | 178.9° | 179.9° |
| C16 | C17 | C18 | C19 | 179.3° | 180.0° |
| C16 | C17 | C22 | C21 | 179.4° | 179.4° |
| C17 | C16 | H8 | H7 | 120.5° | 120.0° |
| C16 | C17 | C18 | H9 | 0.7° | 0.3° |
| C16 | C17 | C22 | H13 | 0.6° | 0.3° |
| C17 | C18 | C19 | H9 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C18 | C17 | C22 | C21 | 0.5° | 0.5° |
| C18 | C17 | C16 | H8 | 141.1° | 154.9° |
| C18 | C17 | C16 | H7 | 20.8° | 34.9° |
| C18 | C17 | C22 | H13 | 179.5° | 179.7° |
| C17 | C18 | C19 | H10 | 179.6° | 179.7° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.2° | 0.0° |
| C19 | C18 | C17 | C22 | 0.4° | 0.0° |
| C18 | C19 | C20 | H11 | 178.8° | 179.5° |
| C19 | C20 | C21 | H11 | 180.0° | 179.4° |
| C19 | C20 | C21 | C22 | 1.1° | 0.6° |
| C20 | C19 | C18 | H9 | 179.6° | 180.0° |
| C19 | C20 | C21 | H12 | 178.9° | 179.4° |
| C20 | C21 | C22 | H12 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.3° | 0.8° |
| C20 | C21 | C22 | H13 | 179.8° | 180.0° |
| C21 | C20 | C19 | H10 | 178.8° | 180.0° |
| C21 | C22 | C17 | H13 | 180.0° | 179.2° |
| C22 | C21 | C20 | H11 | 178.9° | 180.0° |
| C8 | N2 | N3 | C23 | 179.4° | 179.9° |
| N2 | C8 | C9 | C15 | 143.8° | 49.1° |
| C8 | N2 | N3 | C5 | 2.8° | 0.0° |
| N2 | N3 | C23 | C5 | 176.0° | 179.9° |
| N2 | N3 | C23 | O4 | 165.6° | 95.7° |
| N2 | N3 | C23 | C24 | 15.0° | 84.4° |
| N3 | C23 | O4 | C24 | 179.4° | 180.0° |
| N3 | C23 | C24 | C25 | 58.0° | 4.8° |
| N3 | C23 | C24 | C29 | 122.5° | 175.2° |
| O4 | C23 | C24 | C25 | 121.3° | 175.2° |
| O4 | C23 | C24 | C29 | 58.1° | 4.9° |
| O4 | C23 | N3 | C5 | 18.3° | 84.3° |
| C23 | C24 | C25 | C29 | 179.5° | 180.0° |
| C23 | C24 | C25 | CL1 | 1.4° | 0.0° |
| C23 | C24 | C25 | C26 | 179.8° | 179.7° |
| C23 | C24 | C29 | C28 | 178.9° | 180.0° |
| C23 | C24 | C29 | C30 | 1.4° | 0.0° |
| C24 | C23 | N3 | C5 | 161.1° | 95.7° |
| C24 | C25 | CL1 | C26 | 178.5° | 179.7° |
| C24 | C25 | C26 | C27 | 1.2° | 0.3° |
| C25 | C24 | C29 | C28 | 0.6° | 0.0° |
| C25 | C24 | C29 | C30 | 178.1° | 180.0° |
| C24 | C25 | C26 | H14 | 178.8° | 179.7° |
| CL1 | C25 | C26 | C27 | 179.7° | 180.0° |
| CL1 | C25 | C24 | C29 | 179.1° | 180.0° |
| CL1 | C25 | C26 | H14 | 0.3° | 0.0° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.0° |
| C26 | C25 | C24 | C29 | 0.7° | 0.3° |
| C25 | C26 | C27 | H15 | 179.7° | 179.9° |
| C26 | C27 | C28 | H15 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 1.0° | 0.3° |
| C26 | C27 | C28 | H16 | 179.0° | 180.0° |
| C27 | C28 | C29 | H16 | 180.0° | 179.7° |
| C27 | C28 | C29 | C30 | 179.1° | 179.7° |
| C27 | C28 | C29 | C24 | 1.5° | 0.3° |
| C28 | C27 | C26 | H14 | 179.7° | 180.0° |
| C28 | C29 | C30 | C24 | 177.5° | 180.0° |
| C28 | C29 | C30 | F1 | 23.1° | 0.0° |
| C28 | C29 | C30 | F2 | 141.9° | 120.0° |
| C28 | C29 | C30 | F3 | 95.0° | 120.0° |
| C29 | C28 | C27 | H15 | 179.0° | 179.8° |
| C29 | C30 | F1 | F2 | 123.5° | 120.0° |
| C29 | C30 | F1 | F3 | 123.1° | 120.0° |
| C29 | C30 | F2 | F3 | 125.8° | 120.0° |
| C30 | C29 | C28 | H16 | 0.9° | 0.0° |
| F1 | C30 | F2 | F3 | 110.6° | 120.0° |
| F1 | C30 | C29 | C24 | 159.4° | 180.0° |
| F2 | C30 | C29 | C24 | 40.7° | 60.0° |
| F3 | C30 | C29 | C24 | 82.5° | 60.0° |
| C7 | C2 | C3 | H1 | 179.0° | 180.0° |
| C15 | C9 | C10 | H4 | 177.0° | 179.8° |
| C9 | C15 | C14 | H6 | 178.2° | 179.7° |
| C22 | C17 | C16 | H8 | 40.0° | 25.0° |
| C22 | C17 | C16 | H7 | 160.4° | 145.0° |
| C22 | C17 | C18 | H9 | 179.6° | 179.7° |
| C17 | C22 | C21 | H12 | 179.7° | 179.2° |
| C24 | C29 | C28 | H16 | 178.5° | 180.0° |
| N3 | C5 | C4 | H2 | 0.7° | 0.0° |
| H2 | C4 | C3 | H1 | 2.0° | 0.0° |
| H4 | C10 | C11 | H5 | 0.8° | 0.0° |
| H9 | C18 | C19 | H10 | 0.4° | 0.0° |
| H11 | C20 | C21 | H12 | 1.1° | 0.0° |
| H11 | C20 | C19 | H10 | 1.2° | 0.6° |
| H12 | C21 | C22 | H13 | 0.2° | 0.0° |
| H14 | C26 | C27 | H15 | 0.4° | 0.1° |
| H15 | C27 | C28 | H16 | 1.0° | 0.1° |
