A1IP6
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 | 1.43Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | O1 | doub | 1.21Å | 1.25Å | |
| C11 | O2 | sing | 1.35Å | 1.26Å | |
| C10 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C21 | sing | 1.35Å | 1.41Å | |
| C21 | O4 | doub | 1.22Å | 1.21Å | |
| C21 | C22 | sing | 1.48Å | 1.50Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | CL1 | sing | 1.74Å | 1.74Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | F1 | sing | 1.40Å | 1.32Å | |
| C28 | F2 | sing | 1.40Å | 1.32Å | |
| C28 | F3 | sing | 1.40Å | 1.33Å | |
| N3 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C29 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | 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 | 177.2° | 179.9° |
| C1 | C2 | C3 | 117.6° | 119.9° |
| C1 | C2 | C30 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.4° |
| C3 | C2 | C30 | 122.6° | 120.2° |
| C2 | C3 | H1 | 119.8° | 119.8° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C3 | C4 | H2 | 120.6° | 120.0° |
| C4 | C3 | H1 | 119.9° | 119.8° |
| C4 | C5 | C6 | 132.8° | 133.7° |
| C4 | C5 | C29 | 119.9° | 120.1° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| C5 | C6 | C7 | 127.9° | 126.1° |
| C5 | C6 | N2 | 109.8° | 107.7° |
| C6 | C5 | C29 | 107.3° | 106.2° |
| C6 | C7 | C8 | 119.3° | 120.1° |
| C7 | C6 | N2 | 121.8° | 126.2° |
| C6 | C7 | C13 | 120.6° | 119.9° |
| C7 | C8 | C9 | 120.6° | 120.1° |
| C8 | C7 | C13 | 119.3° | 120.0° |
| C7 | C8 | H3 | 119.7° | 119.9° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C9 | C8 | H3 | 119.7° | 120.0° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | C12 | 120.4° | 120.0° |
| C10 | C9 | H4 | 120.2° | 119.9° |
| C10 | C11 | O1 | 117.1° | 120.0° |
| C10 | C11 | O2 | 117.3° | 120.0° |
| C11 | C10 | C12 | 119.7° | 120.0° |
| O1 | C11 | O2 | 125.6° | 120.0° |
| C11 | O2 | H17 | 109.5° | 117.0° |
| C10 | C12 | C13 | 120.2° | 119.9° |
| C10 | C12 | H5 | 120.0° | 120.1° |
| C12 | C13 | O3 | 124.2° | 120.0° |
| C12 | C13 | C7 | 119.7° | 119.9° |
| C13 | C12 | H5 | 119.9° | 120.0° |
| C13 | O3 | C14 | 119.6° | 117.0° |
| O3 | C13 | C7 | 116.1° | 120.1° |
| O3 | C14 | C15 | 109.1° | 109.5° |
| O3 | C14 | H7 | 109.6° | 109.5° |
| O3 | C14 | H6 | 109.6° | 109.5° |
| C14 | C15 | C16 | 121.0° | 120.0° |
| C14 | C15 | C20 | 120.3° | 120.0° |
| C15 | C14 | H7 | 109.5° | 109.4° |
| C15 | C14 | H6 | 109.6° | 109.4° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C16 | C15 | C20 | 118.7° | 120.0° |
| C15 | C16 | H8 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H9 | 119.9° | 120.0° |
| C17 | C16 | H8 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C18 | C17 | H9 | 119.9° | 120.0° |
| C17 | C18 | H10 | 120.2° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H10 | 120.2° | 120.0° |
| C18 | C19 | H11 | 119.9° | 120.0° |
| C19 | C20 | C15 | 120.7° | 120.0° |
| C20 | C19 | H11 | 119.9° | 120.1° |
| C19 | C20 | H12 | 119.7° | 120.0° |
| C6 | N2 | N3 | 107.3° | 110.1° |
| N2 | N3 | C21 | 121.6° | 125.4° |
| N2 | N3 | C29 | 110.4° | 109.2° |
| N3 | C21 | O4 | 118.4° | 120.0° |
| N3 | C21 | C22 | 119.6° | 120.0° |
| C21 | N3 | C29 | 127.9° | 125.4° |
| O4 | C21 | C22 | 122.0° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.2° |
| C21 | C22 | C27 | 122.1° | 120.2° |
| C22 | C23 | CL1 | 121.4° | 120.1° |
| C22 | C23 | C24 | 121.2° | 119.8° |
| C23 | C22 | C27 | 118.9° | 119.6° |
| CL1 | C23 | C24 | 117.4° | 120.1° |
| C23 | C24 | C25 | 119.4° | 120.1° |
| C23 | C24 | H13 | 120.3° | 119.9° |
| C24 | C25 | C26 | 120.6° | 120.4° |
| C25 | C24 | H13 | 120.3° | 120.0° |
| C24 | C25 | H14 | 119.7° | 119.8° |
| C25 | C26 | C27 | 120.8° | 120.2° |
| C26 | C25 | H14 | 119.7° | 119.8° |
| C25 | C26 | H15 | 119.6° | 119.9° |
| C26 | C27 | C28 | 118.2° | 120.1° |
| C26 | C27 | C22 | 119.1° | 119.9° |
| C27 | C26 | H15 | 119.6° | 119.9° |
| C27 | C28 | F1 | 113.0° | 109.4° |
| C27 | C28 | F2 | 113.1° | 109.5° |
| C27 | C28 | F3 | 112.7° | 109.5° |
| C28 | C27 | C22 | 122.7° | 120.0° |
| F1 | C28 | F2 | 105.9° | 109.5° |
| F1 | C28 | F3 | 106.0° | 109.5° |
| F2 | C28 | F3 | 105.4° | 109.5° |
| N3 | C29 | C30 | 133.3° | 133.5° |
| N3 | C29 | C5 | 105.1° | 106.9° |
| C29 | C30 | C2 | 116.7° | 119.6° |
| C30 | C29 | C5 | 121.7° | 119.6° |
| C29 | C30 | H16 | 121.7° | 120.2° |
| C2 | C30 | H16 | 121.6° | 120.2° |
| C15 | C20 | H12 | 119.6° | 120.0° |
| H7 | C14 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 83.2° | 77.9° |
| N1 | C1 | C2 | C30 | 97.1° | 102.5° |
| C1 | C2 | C3 | C30 | 179.7° | 179.6° |
| C1 | C2 | C3 | C4 | 178.9° | 179.9° |
| C1 | C2 | C30 | C29 | 178.3° | 180.0° |
| C1 | C2 | C3 | H1 | 1.1° | 0.1° |
| C1 | C2 | C30 | H16 | 1.7° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C30 | C29 | 1.3° | 0.3° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C30 | H16 | 178.7° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.7° | 179.8° |
| C4 | C3 | C2 | C30 | 0.8° | 0.3° |
| C3 | C4 | C5 | C29 | 0.6° | 0.3° |
| C4 | C5 | C6 | C29 | 179.2° | 179.9° |
| C4 | C5 | C6 | C7 | 6.0° | 0.1° |
| C4 | C5 | C6 | N2 | 178.2° | 179.9° |
| C4 | C5 | C29 | N3 | 179.9° | 179.9° |
| C4 | C5 | C29 | C30 | 0.0° | 0.3° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | N2 | 171.4° | 180.0° |
| C5 | C6 | C7 | C8 | 125.9° | 41.2° |
| C5 | C6 | N2 | N3 | 3.2° | 0.0° |
| C6 | C5 | C29 | N3 | 0.8° | 0.0° |
| C6 | C5 | C29 | C30 | 179.3° | 179.8° |
| C5 | C6 | C7 | C13 | 43.8° | 139.3° |
| C6 | C5 | C4 | H2 | 0.3° | 0.1° |
| C6 | C7 | C8 | C13 | 169.8° | 179.5° |
| C6 | C7 | C8 | C9 | 174.7° | 180.0° |
| C6 | C7 | C13 | C12 | 174.6° | 180.0° |
| C6 | C7 | C13 | O3 | 8.6° | 0.3° |
| C7 | C6 | N2 | N3 | 176.0° | 180.0° |
| C7 | C6 | C5 | C29 | 174.8° | 180.0° |
| C6 | C7 | C8 | H3 | 5.3° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.9° | 0.3° |
| C8 | C7 | C13 | C12 | 4.9° | 0.5° |
| C8 | C7 | C13 | O3 | 178.3° | 179.7° |
| C8 | C7 | C6 | N2 | 45.5° | 138.8° |
| C7 | C8 | C9 | H4 | 178.1° | 179.7° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | C12 | 1.1° | 0.1° |
| C9 | C8 | C7 | C13 | 4.8° | 0.5° |
| C9 | C10 | C11 | C12 | 178.2° | 180.0° |
| C9 | C10 | C11 | O1 | 178.7° | 180.0° |
| C9 | C10 | C11 | O2 | 4.0° | 0.0° |
| C9 | C10 | C12 | C13 | 1.0° | 0.0° |
| C10 | C9 | C8 | H3 | 178.1° | 180.0° |
| C9 | C10 | C12 | H5 | 179.0° | 180.0° |
| C10 | C11 | O1 | O2 | 177.0° | 179.9° |
| C11 | C10 | C12 | C13 | 179.1° | 180.0° |
| C11 | C10 | C9 | H4 | 0.8° | 0.0° |
| C11 | C10 | C12 | H5 | 0.9° | 0.0° |
| C10 | C11 | O2 | H17 | 177.0° | 180.0° |
| O1 | C11 | C10 | C12 | 3.1° | 0.1° |
| O1 | C11 | O2 | H17 | 0.0° | 0.0° |
| O2 | C11 | C10 | C12 | 174.1° | 180.0° |
| C10 | C12 | C13 | H5 | 180.0° | 180.0° |
| C10 | C12 | C13 | O3 | 178.5° | 180.0° |
| C10 | C12 | C13 | C7 | 2.0° | 0.3° |
| C12 | C10 | C9 | H4 | 178.9° | 180.0° |
| C12 | C13 | O3 | C7 | 176.6° | 179.7° |
| C12 | C13 | O3 | C14 | 19.7° | 5.0° |
| C13 | O3 | C14 | C15 | 162.6° | 175.1° |
| C13 | O3 | C14 | H7 | 77.5° | 64.9° |
| C13 | O3 | C14 | H6 | 42.6° | 55.2° |
| O3 | C13 | C12 | H5 | 1.5° | 0.0° |
| O3 | C14 | C15 | H7 | 119.9° | 120.0° |
| O3 | C14 | C15 | H6 | 120.0° | 120.0° |
| O3 | C14 | C15 | C16 | 52.7° | 85.0° |
| C14 | O3 | C13 | C7 | 157.0° | 174.8° |
| O3 | C14 | C15 | C20 | 126.8° | 95.5° |
| O3 | C14 | H7 | H6 | 120.2° | 120.1° |
| C14 | C15 | C16 | C20 | 179.6° | 179.5° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C14 | C15 | C20 | C19 | 179.9° | 179.8° |
| C15 | C14 | H7 | H6 | 120.2° | 120.0° |
| C14 | C15 | C20 | H12 | 0.1° | 0.2° |
| C14 | C15 | C16 | H8 | 0.4° | 0.1° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.5° |
| C16 | C15 | C20 | C19 | 0.5° | 0.2° |
| C16 | C15 | C14 | H7 | 67.2° | 155.0° |
| C16 | C15 | C14 | H6 | 172.7° | 35.0° |
| C15 | C16 | C17 | H9 | 179.2° | 179.8° |
| C16 | C15 | C20 | H12 | 179.5° | 179.8° |
| C16 | C17 | C18 | H9 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.2° |
| C17 | C16 | C15 | C20 | 0.8° | 0.5° |
| C16 | C17 | C18 | H10 | 179.5° | 179.7° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C17 | C18 | C19 | H11 | 179.8° | 180.0° |
| C18 | C17 | C16 | H8 | 179.1° | 179.5° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.2° | 0.1° |
| C19 | C18 | C17 | H9 | 179.5° | 180.0° |
| C18 | C19 | C20 | H12 | 179.8° | 180.0° |
| C19 | C20 | C15 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | H10 | 179.8° | 180.0° |
| C6 | N2 | N3 | C21 | 178.9° | 180.0° |
| C6 | N2 | N3 | C29 | 2.8° | 0.0° |
| N2 | C6 | C5 | C29 | 2.6° | 0.0° |
| N2 | C6 | C7 | C13 | 144.8° | 40.7° |
| N2 | N3 | C21 | C29 | 178.1° | 180.0° |
| N2 | N3 | C21 | O4 | 152.8° | 85.5° |
| N2 | N3 | C21 | C22 | 28.1° | 94.5° |
| N2 | N3 | C29 | C30 | 178.7° | 179.8° |
| N2 | N3 | C29 | C5 | 1.1° | 0.0° |
| N3 | C21 | O4 | C22 | 179.1° | 180.0° |
| N3 | C21 | C22 | C23 | 54.9° | 6.2° |
| C21 | N3 | C29 | C30 | 0.5° | 0.3° |
| C21 | N3 | C29 | C5 | 179.4° | 180.0° |
| N3 | C21 | C22 | C27 | 125.7° | 173.5° |
| O4 | C21 | C22 | C23 | 124.2° | 173.8° |
| O4 | C21 | N3 | C29 | 29.1° | 94.4° |
| O4 | C21 | C22 | C27 | 55.2° | 6.5° |
| C21 | C22 | C23 | C27 | 179.4° | 179.7° |
| C21 | C22 | C23 | CL1 | 0.0° | 0.2° |
| C21 | C22 | C23 | C24 | 179.9° | 179.7° |
| C21 | C22 | C27 | C26 | 179.8° | 179.7° |
| C21 | C22 | C27 | C28 | 0.4° | 0.3° |
| C22 | C21 | N3 | C29 | 150.0° | 85.6° |
| C22 | C23 | CL1 | C24 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C27 | C26 | 0.8° | 0.0° |
| C23 | C22 | C27 | C28 | 179.8° | 180.0° |
| C22 | C23 | C24 | H13 | 179.9° | 179.9° |
| CL1 | C23 | C24 | C25 | 179.8° | 180.0° |
| CL1 | C23 | C22 | C27 | 179.4° | 180.0° |
| CL1 | C23 | C24 | H13 | 0.2° | 0.0° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | C23 | C22 | C27 | 0.6° | 0.0° |
| C23 | C24 | C25 | H14 | 179.9° | 180.0° |
| C24 | C25 | C26 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H15 | 179.8° | 179.9° |
| C25 | C26 | C27 | H15 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 179.9° | 180.0° |
| C25 | C26 | C27 | C22 | 0.6° | 0.0° |
| C26 | C25 | C24 | H13 | 179.9° | 179.9° |
| C26 | C27 | C28 | C22 | 179.4° | 180.0° |
| C26 | C27 | C28 | F1 | 119.6° | 0.0° |
| C26 | C27 | C28 | F2 | 120.1° | 120.0° |
| C26 | C27 | C28 | F3 | 0.6° | 120.0° |
| C27 | C26 | C25 | H14 | 179.8° | 180.0° |
| C27 | C28 | F1 | F2 | 124.4° | 120.0° |
| C27 | C28 | F1 | F3 | 124.0° | 120.0° |
| C27 | C28 | F2 | F3 | 123.6° | 120.0° |
| C28 | C27 | C26 | H15 | 0.1° | 0.1° |
| F1 | C28 | F2 | F3 | 112.1° | 120.0° |
| F1 | C28 | C27 | C22 | 59.9° | 180.0° |
| F2 | C28 | C27 | C22 | 60.5° | 60.0° |
| F3 | C28 | C27 | C22 | 179.9° | 60.0° |
| N3 | C29 | C30 | C5 | 179.8° | 179.7° |
| N3 | C29 | C30 | C2 | 178.9° | 179.7° |
| N3 | C29 | C30 | H16 | 1.1° | 0.3° |
| C29 | C30 | C2 | H16 | 180.0° | 180.0° |
| C2 | C30 | C29 | C5 | 0.9° | 0.0° |
| C30 | C2 | C3 | H1 | 179.3° | 179.7° |
| C29 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | C29 | C30 | H16 | 179.1° | 180.0° |
| C13 | C7 | C8 | H3 | 175.2° | 179.7° |
| C7 | C13 | C12 | H5 | 178.0° | 179.8° |
| C20 | C15 | C14 | H7 | 113.2° | 24.5° |
| C20 | C15 | C14 | H6 | 6.9° | 144.5° |
| C15 | C20 | C19 | H11 | 179.8° | 180.0° |
| C20 | C15 | C16 | H8 | 179.2° | 179.5° |
| C22 | C27 | C26 | H15 | 179.3° | 179.9° |
| H2 | C4 | C3 | H1 | 0.2° | 0.2° |
| H3 | C8 | C9 | H4 | 1.9° | 0.0° |
| H9 | C17 | C18 | H10 | 0.5° | 0.0° |
| H9 | C17 | C16 | H8 | 0.8° | 0.3° |
| H10 | C18 | C19 | H11 | 0.2° | 0.1° |
| H11 | C19 | C20 | H12 | 0.2° | 0.0° |
| H13 | C24 | C25 | H14 | 0.1° | 0.0° |
| H14 | C25 | C26 | H15 | 0.2° | 0.0° |
