A1IV8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.33Å | |
| O1 | C1 | sing | 1.45Å | 1.44Å | |
| C5 | C2 | sing | 1.51Å | 1.49Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.36Å | 1.35Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C3 | C16 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | sing | 1.46Å | 1.48Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C9 | sing | 1.51Å | 1.54Å | |
| C16 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | O2 | doub | 1.22Å | 1.23Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | F1 | sing | 1.35Å | 1.35Å | |
| N2 | C10 | sing | 1.40Å | 1.41Å | |
| C10 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N1 | 110.2° | 109.5° |
| C7 | C6 | C8 | 108.5° | 109.4° |
| C7 | C6 | C9 | 108.7° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.4° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C18 | C17 | C16 | 119.5° | 119.9° |
| C17 | C18 | C19 | 120.3° | 120.2° |
| C17 | C18 | H7 | 119.9° | 119.9° |
| C18 | C17 | H19 | 120.3° | 120.1° |
| C17 | C16 | C3 | 120.3° | 120.1° |
| C17 | C16 | C21 | 118.4° | 119.7° |
| C16 | C17 | H19 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.3° |
| C19 | C18 | H7 | 119.8° | 119.9° |
| C18 | C19 | H8 | 119.6° | 119.9° |
| C2 | O1 | C1 | 116.4° | 117.0° |
| O1 | C2 | C5 | 118.3° | 126.7° |
| O1 | C2 | C3 | 129.8° | 126.7° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C2 | C5 | N1 | 101.0° | 106.0° |
| C5 | C2 | C3 | 112.0° | 106.6° |
| C2 | C5 | H9 | 111.5° | 110.1° |
| C2 | C5 | H10 | 111.5° | 110.2° |
| C5 | N1 | C6 | 125.2° | 126.1° |
| C5 | N1 | C4 | 112.8° | 107.8° |
| N1 | C5 | H9 | 111.5° | 110.3° |
| N1 | C5 | H10 | 111.5° | 110.0° |
| C2 | C3 | C16 | 130.2° | 125.3° |
| C2 | C3 | C4 | 106.4° | 109.4° |
| C6 | N1 | C4 | 122.0° | 126.1° |
| N1 | C6 | C8 | 110.8° | 109.5° |
| N1 | C6 | C9 | 109.7° | 109.5° |
| N1 | C4 | C3 | 107.6° | 110.2° |
| N1 | C4 | O2 | 125.4° | 124.9° |
| C16 | C3 | C4 | 123.4° | 125.3° |
| C3 | C16 | C21 | 121.3° | 120.1° |
| C3 | C4 | O2 | 127.0° | 124.9° |
| C8 | C6 | C9 | 108.8° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| C6 | C8 | H15 | 109.5° | 109.5° |
| C6 | C8 | H16 | 109.5° | 109.4° |
| C6 | C9 | O3 | 120.7° | 120.0° |
| C6 | C9 | N2 | 115.2° | 120.0° |
| C16 | C21 | C20 | 122.6° | 119.8° |
| C16 | C21 | F1 | 119.3° | 120.1° |
| C19 | C20 | C21 | 118.3° | 120.1° |
| C20 | C19 | H8 | 119.6° | 119.8° |
| C19 | C20 | H20 | 120.9° | 120.0° |
| O3 | C9 | N2 | 124.1° | 120.0° |
| C9 | N2 | C10 | 124.2° | 120.0° |
| C9 | N2 | H17 | 117.9° | 120.0° |
| C20 | C21 | F1 | 118.1° | 120.1° |
| C21 | C20 | H20 | 120.8° | 120.0° |
| N2 | C10 | C15 | 118.0° | 120.1° |
| N2 | C10 | C11 | 122.0° | 120.1° |
| C10 | N2 | H17 | 117.9° | 120.0° |
| C15 | C10 | C11 | 120.0° | 119.8° |
| C10 | C15 | C14 | 118.8° | 120.0° |
| C10 | C15 | H6 | 120.6° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H18 | 120.2° | 120.0° |
| C15 | C14 | CL1 | 118.3° | 120.0° |
| C15 | C14 | C13 | 122.1° | 120.0° |
| C14 | C15 | H6 | 120.6° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C11 | C12 | H4 | 119.5° | 120.0° |
| C12 | C11 | H18 | 120.2° | 120.0° |
| CL1 | C14 | C13 | 119.6° | 120.0° |
| C14 | C13 | C12 | 118.5° | 120.2° |
| C14 | C13 | H5 | 120.8° | 119.9° |
| C13 | C12 | H4 | 119.5° | 120.0° |
| C12 | C13 | H5 | 120.8° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 110.2° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H13 | 109.4° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H16 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N1 | C5 | 103.8° | 123.7° |
| C7 | C6 | N1 | C8 | 120.2° | 120.0° |
| C7 | C6 | N1 | C9 | 119.7° | 120.0° |
| C7 | C6 | N1 | C4 | 77.3° | 56.4° |
| C7 | C6 | C8 | C9 | 118.1° | 120.0° |
| C7 | C6 | C9 | O3 | 1.7° | 22.8° |
| C7 | C6 | C9 | N2 | 179.2° | 157.3° |
| C6 | C7 | H11 | H12 | 120.0° | 119.9° |
| C6 | C7 | H11 | H13 | 120.0° | 120.0° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C7 | C6 | C8 | H14 | 180.0° | 60.0° |
| C7 | C6 | C8 | H15 | 60.0° | 60.0° |
| C7 | C6 | C8 | H16 | 60.0° | 180.0° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.7° |
| C18 | C17 | C16 | C3 | 179.1° | 179.8° |
| C18 | C17 | C16 | C21 | 0.5° | 0.5° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C17 | C18 | C19 | H8 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C3 | C2 | 67.8° | 83.0° |
| C17 | C16 | C3 | C21 | 178.6° | 179.3° |
| C17 | C16 | C3 | C4 | 112.5° | 97.3° |
| C17 | C16 | C21 | C20 | 0.7° | 0.7° |
| C17 | C16 | C21 | F1 | 179.8° | 180.0° |
| C16 | C17 | C18 | H7 | 179.8° | 179.7° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C17 | H19 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| O1 | C2 | C5 | C3 | 179.7° | 179.9° |
| O1 | C2 | C5 | N1 | 178.0° | 179.8° |
| O1 | C2 | C3 | C16 | 3.4° | 0.1° |
| O1 | C2 | C3 | C4 | 176.4° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 66.2° |
| C2 | O1 | C1 | H2 | 60.0° | 53.8° |
| C2 | O1 | C1 | H3 | 60.0° | 173.8° |
| O1 | C2 | C5 | H9 | 59.4° | 61.0° |
| O1 | C2 | C5 | H10 | 63.4° | 60.8° |
| C1 | O1 | C2 | C5 | 109.9° | 174.4° |
| C1 | O1 | C2 | C3 | 69.8° | 5.5° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C5 | N1 | H9 | 118.6° | 119.2° |
| C2 | C5 | N1 | H10 | 118.6° | 119.1° |
| C2 | C5 | N1 | C6 | 179.8° | 179.9° |
| C2 | C5 | N1 | C4 | 0.8° | 0.0° |
| C5 | C2 | C3 | C16 | 176.9° | 180.0° |
| C5 | C2 | C3 | C4 | 3.3° | 0.2° |
| C2 | C5 | H9 | H10 | 123.9° | 121.8° |
| N1 | C5 | C2 | C3 | 1.7° | 0.2° |
| C5 | N1 | C6 | C4 | 178.9° | 179.9° |
| C5 | N1 | C4 | C3 | 2.8° | 0.1° |
| C5 | N1 | C6 | C8 | 16.4° | 3.7° |
| C5 | N1 | C6 | C9 | 136.6° | 116.3° |
| C5 | N1 | C4 | O2 | 176.9° | 179.8° |
| N1 | C5 | H9 | H10 | 123.9° | 121.6° |
| C2 | C3 | C4 | N1 | 3.7° | 0.2° |
| C2 | C3 | C16 | C4 | 179.7° | 179.7° |
| C2 | C3 | C16 | C21 | 113.7° | 96.3° |
| C2 | C3 | C4 | O2 | 175.9° | 179.7° |
| C3 | C2 | C5 | H9 | 120.4° | 119.1° |
| C3 | C2 | C5 | H10 | 116.9° | 119.1° |
| C6 | N1 | C4 | C3 | 178.2° | 180.0° |
| N1 | C6 | C8 | C9 | 120.7° | 120.0° |
| C6 | N1 | C4 | O2 | 2.2° | 0.1° |
| N1 | C6 | C9 | O3 | 118.8° | 142.8° |
| N1 | C6 | C9 | N2 | 60.2° | 37.2° |
| C6 | N1 | C5 | H9 | 61.2° | 61.0° |
| C6 | N1 | C5 | H10 | 61.6° | 60.8° |
| N1 | C6 | C7 | H11 | 180.0° | 180.0° |
| N1 | C6 | C7 | H12 | 60.0° | 60.0° |
| N1 | C6 | C7 | H13 | 60.0° | 60.0° |
| N1 | C6 | C8 | H14 | 58.8° | 180.0° |
| N1 | C6 | C8 | H15 | 61.2° | 60.0° |
| N1 | C6 | C8 | H16 | 178.9° | 60.0° |
| N1 | C4 | C3 | C16 | 176.5° | 180.0° |
| N1 | C4 | C3 | O2 | 179.6° | 179.9° |
| C4 | N1 | C6 | C8 | 162.5° | 176.4° |
| C4 | N1 | C6 | C9 | 42.4° | 63.6° |
| C4 | N1 | C5 | H9 | 117.9° | 119.1° |
| C4 | N1 | C5 | H10 | 119.4° | 119.1° |
| C16 | C3 | C4 | O2 | 3.9° | 0.0° |
| C3 | C16 | C21 | C20 | 179.3° | 180.0° |
| C3 | C16 | C21 | F1 | 1.3° | 0.7° |
| C3 | C16 | C17 | H19 | 0.9° | 0.2° |
| C4 | C3 | C16 | C21 | 66.1° | 83.4° |
| C8 | C6 | C9 | O3 | 119.7° | 97.2° |
| C8 | C6 | C9 | N2 | 61.2° | 82.8° |
| C8 | C6 | C7 | H11 | 58.5° | 60.0° |
| C8 | C6 | C7 | H12 | 61.5° | 180.0° |
| C8 | C6 | C7 | H13 | 178.4° | 60.0° |
| C6 | C8 | H14 | H15 | 120.0° | 120.0° |
| C6 | C8 | H14 | H16 | 120.0° | 120.0° |
| C6 | C8 | H15 | H16 | 120.0° | 120.0° |
| C6 | C9 | O3 | N2 | 179.0° | 180.0° |
| C6 | C9 | N2 | C10 | 175.0° | 173.1° |
| C9 | C6 | C7 | H11 | 59.7° | 60.0° |
| C9 | C6 | C7 | H12 | 179.7° | 60.0° |
| C9 | C6 | C7 | H13 | 60.3° | 180.0° |
| C9 | C6 | C8 | H14 | 61.9° | 60.0° |
| C9 | C6 | C8 | H15 | 178.1° | 180.0° |
| C9 | C6 | C8 | H16 | 58.1° | 60.0° |
| C6 | C9 | N2 | H17 | 5.0° | 6.9° |
| C16 | C21 | C20 | C19 | 0.5° | 0.5° |
| C16 | C21 | C20 | F1 | 179.5° | 179.3° |
| C21 | C16 | C17 | H19 | 179.5° | 179.5° |
| C16 | C21 | C20 | H20 | 179.5° | 179.4° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | F1 | 180.0° | 179.8° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| O3 | C9 | N2 | C10 | 5.9° | 6.9° |
| O3 | C9 | N2 | H17 | 174.1° | 173.1° |
| C9 | N2 | C10 | H17 | 180.0° | 180.0° |
| C9 | N2 | C10 | C15 | 25.5° | 147.2° |
| C9 | N2 | C10 | C11 | 153.8° | 33.0° |
| C21 | C20 | C19 | H8 | 179.8° | 180.0° |
| F1 | C21 | C20 | H20 | 0.0° | 0.2° |
| N2 | C10 | C15 | C11 | 179.3° | 179.8° |
| N2 | C10 | C15 | C14 | 179.6° | 179.8° |
| N2 | C10 | C11 | C12 | 179.6° | 179.8° |
| N2 | C10 | C15 | H6 | 0.4° | 0.2° |
| N2 | C10 | C11 | H18 | 0.4° | 0.3° |
| C10 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C15 | C14 | CL1 | 179.3° | 180.0° |
| C10 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C10 | N2 | H17 | 154.5° | 32.8° |
| C15 | C10 | C11 | H18 | 179.7° | 180.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H4 | 179.7° | 179.9° |
| C11 | C10 | C15 | H6 | 179.8° | 180.0° |
| C11 | C10 | N2 | H17 | 26.2° | 147.0° |
| C15 | C14 | CL1 | C13 | 179.6° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H5 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.7° | 180.0° |
| CL1 | C14 | C13 | C12 | 179.3° | 180.0° |
| CL1 | C14 | C13 | H5 | 0.7° | 0.0° |
| CL1 | C14 | C15 | H6 | 0.7° | 0.1° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | H4 | 179.7° | 180.0° |
| C13 | C14 | C15 | H6 | 179.8° | 180.0° |
| C13 | C12 | C11 | H18 | 179.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | C13 | H5 | 0.3° | 0.0° |
| H4 | C12 | C11 | H18 | 0.3° | 0.0° |
| H7 | C18 | C19 | H8 | 0.0° | 0.0° |
| H7 | C18 | C17 | H19 | 0.2° | 0.3° |
| H8 | C19 | C20 | H20 | 0.2° | 0.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H14 | C8 | H15 | H16 | 120.0° | 120.0° |
