A1JTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C22 | sing | 1.39Å | 1.34Å | |
| C13 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C8 | C6 | sing | 1.50Å | 1.51Å | |
| C22 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| F | C21 | sing | 1.35Å | 1.35Å | |
| N3 | C18 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | O1 | doub | 1.22Å | 1.22Å | |
| C14 | N1 | sing | 1.35Å | 1.36Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C18 | C19 | doub | 1.41Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.46Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.46Å | 1.48Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C19 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C15 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | trip | 1.17Å | 1.20Å | |
| N2 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C11 | C10 | 118.5° | 120.0° |
| F1 | C11 | C12 | 118.1° | 119.9° |
| C10 | C11 | C12 | 123.5° | 120.2° |
| C11 | C10 | C9 | 118.4° | 120.2° |
| C11 | C10 | H4 | 120.8° | 119.9° |
| C11 | C12 | C13 | 117.0° | 119.9° |
| C11 | C12 | H5 | 121.5° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.1° |
| C10 | C9 | H3 | 120.0° | 119.9° |
| C9 | C10 | H4 | 120.8° | 119.9° |
| C12 | C13 | C8 | 121.0° | 119.4° |
| C12 | C13 | C14 | 130.0° | 132.3° |
| C13 | C12 | H5 | 121.5° | 120.1° |
| C9 | C8 | C13 | 120.0° | 120.3° |
| C9 | C8 | C6 | 130.4° | 133.7° |
| C8 | C9 | H3 | 120.0° | 120.0° |
| N4 | C22 | N3 | 118.0° | 119.5° |
| N4 | C22 | C21 | 122.0° | 119.5° |
| C22 | N4 | H17 | 109.5° | 120.0° |
| C22 | N4 | H18 | 109.5° | 120.0° |
| C8 | C13 | C14 | 109.0° | 108.3° |
| C13 | C8 | C6 | 109.5° | 106.0° |
| C13 | C14 | O1 | 128.4° | 124.9° |
| C13 | C14 | N1 | 106.4° | 110.2° |
| C8 | C6 | C5 | 114.6° | 110.8° |
| C8 | C6 | N1 | 101.7° | 107.1° |
| C8 | C6 | C7 | 111.2° | 111.5° |
| N3 | C22 | C21 | 120.0° | 121.1° |
| C22 | N3 | C18 | 121.5° | 121.4° |
| C22 | C21 | F | 120.0° | 120.2° |
| C22 | C21 | C20 | 120.9° | 119.5° |
| F | C21 | C20 | 119.0° | 120.3° |
| N3 | C18 | C19 | 118.6° | 120.5° |
| N3 | C18 | C17 | 133.9° | 133.6° |
| C4 | C5 | C6 | 104.2° | 101.6° |
| C5 | C4 | N | 103.5° | 105.4° |
| C4 | C5 | H9 | 110.8° | 111.0° |
| C4 | C5 | H10 | 110.8° | 111.0° |
| C5 | C4 | H11 | 110.9° | 110.2° |
| C5 | C4 | H12 | 111.0° | 110.2° |
| C5 | C6 | N1 | 114.9° | 110.9° |
| C5 | C6 | C7 | 102.6° | 105.0° |
| C6 | C5 | H9 | 110.8° | 111.2° |
| C6 | C5 | H10 | 110.8° | 110.9° |
| C21 | C20 | C19 | 117.0° | 118.5° |
| C21 | C20 | H8 | 121.5° | 120.7° |
| O1 | C14 | N1 | 125.2° | 124.9° |
| C14 | N1 | C6 | 113.3° | 108.4° |
| C14 | N1 | C15 | 123.0° | 125.8° |
| C4 | N | C7 | 114.5° | 111.3° |
| C4 | N | C3 | 122.2° | 124.4° |
| N | C4 | H11 | 111.0° | 110.1° |
| N | C4 | H12 | 110.9° | 110.4° |
| C19 | C18 | C17 | 107.5° | 105.8° |
| C18 | C19 | C20 | 122.0° | 119.1° |
| C18 | C19 | N2 | 106.4° | 107.4° |
| C18 | C17 | C16 | 107.7° | 107.1° |
| C18 | C17 | H19 | 126.2° | 126.4° |
| C20 | C19 | N2 | 131.6° | 133.6° |
| C19 | C20 | H8 | 121.5° | 120.8° |
| N1 | C6 | C7 | 112.2° | 111.6° |
| C6 | N1 | C15 | 123.6° | 125.8° |
| C6 | C7 | N | 107.3° | 109.8° |
| C6 | C7 | O | 126.7° | 125.0° |
| C19 | N2 | C16 | 110.2° | 109.8° |
| C19 | N2 | H16 | 124.9° | 125.1° |
| C17 | C16 | N2 | 108.1° | 109.9° |
| C17 | C16 | C15 | 130.7° | 125.1° |
| C16 | C17 | H19 | 126.1° | 126.5° |
| C | C1 | C2 | 172.7° | 179.9° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.4° | 109.5° |
| N1 | C15 | C16 | 115.6° | 109.5° |
| N1 | C15 | H6 | 107.9° | 109.4° |
| N1 | C15 | H7 | 107.9° | 109.5° |
| C1 | C2 | C3 | 179.1° | 179.9° |
| N2 | C16 | C15 | 121.0° | 125.0° |
| C16 | N2 | H16 | 124.9° | 125.1° |
| C16 | C15 | H6 | 107.9° | 109.5° |
| C16 | C15 | H7 | 107.9° | 109.5° |
| C7 | N | C3 | 123.3° | 124.3° |
| N | C7 | O | 126.0° | 125.1° |
| N | C3 | C2 | 112.8° | 109.5° |
| N | C3 | H1 | 108.6° | 109.4° |
| N | C3 | H2 | 108.6° | 109.5° |
| C2 | C3 | H1 | 108.7° | 109.4° |
| C2 | C3 | H2 | 108.6° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.5° | 110.9° |
| H11 | C4 | H12 | 109.5° | 110.3° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
| H17 | N4 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C11 | C10 | C12 | 179.9° | 180.0° |
| F1 | C11 | C10 | C9 | 179.9° | 179.9° |
| F1 | C11 | C12 | C13 | 179.9° | 180.0° |
| F1 | C11 | C10 | H4 | 0.1° | 0.1° |
| F1 | C11 | C12 | H5 | 0.1° | 0.1° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H3 | 179.8° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C11 | C12 | C13 | C14 | 179.9° | 179.9° |
| C12 | C11 | C10 | H4 | 179.9° | 179.9° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.5° | 0.1° |
| C10 | C9 | C8 | C6 | 179.2° | 180.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.1° |
| C12 | C13 | C8 | C14 | 179.8° | 180.0° |
| C12 | C13 | C8 | C6 | 179.6° | 180.0° |
| C12 | C13 | C14 | O1 | 0.1° | 0.0° |
| C12 | C13 | C14 | N1 | 179.0° | 180.0° |
| C9 | C8 | C13 | C6 | 178.9° | 179.9° |
| C9 | C8 | C13 | C14 | 179.5° | 179.8° |
| C9 | C8 | C6 | C5 | 54.0° | 59.2° |
| C9 | C8 | C6 | N1 | 178.6° | 179.7° |
| C9 | C8 | C6 | C7 | 61.8° | 57.4° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| N4 | C22 | N3 | C21 | 179.9° | 179.9° |
| N4 | C22 | C21 | F | 0.1° | 0.1° |
| N4 | C22 | N3 | C18 | 180.0° | 179.9° |
| N4 | C22 | C21 | C20 | 179.8° | 179.9° |
| C22 | N4 | H17 | H18 | 120.0° | 180.0° |
| C13 | C8 | C6 | C5 | 124.8° | 121.0° |
| C8 | C13 | C14 | O1 | 179.9° | 180.0° |
| C8 | C13 | C14 | N1 | 1.2° | 0.0° |
| C13 | C8 | C6 | N1 | 0.2° | 0.1° |
| C13 | C8 | C6 | C7 | 119.4° | 122.5° |
| C13 | C8 | C9 | H3 | 179.5° | 179.9° |
| C8 | C13 | C12 | H5 | 179.7° | 180.0° |
| C14 | C13 | C8 | C6 | 0.6° | 0.1° |
| C13 | C14 | O1 | N1 | 178.7° | 180.0° |
| C13 | C14 | N1 | C6 | 1.4° | 0.1° |
| C13 | C14 | N1 | C15 | 177.5° | 179.9° |
| C14 | C13 | C12 | H5 | 0.1° | 0.0° |
| C8 | C6 | C5 | C4 | 92.9° | 96.4° |
| C8 | C6 | C5 | N1 | 117.4° | 118.8° |
| C8 | C6 | C5 | C7 | 120.6° | 120.5° |
| C8 | C6 | N1 | C14 | 1.0° | 0.1° |
| C8 | C6 | N1 | C7 | 118.9° | 122.3° |
| C8 | C6 | N1 | C15 | 177.1° | 179.9° |
| C8 | C6 | C7 | N | 101.9° | 104.7° |
| C8 | C6 | C7 | O | 79.3° | 75.6° |
| C6 | C8 | C9 | H3 | 0.8° | 0.0° |
| C8 | C6 | C5 | H9 | 26.2° | 145.4° |
| C8 | C6 | C5 | H10 | 147.9° | 21.6° |
| N3 | C22 | C21 | F | 179.8° | 180.0° |
| N3 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | N3 | C18 | C19 | 0.1° | 0.3° |
| C22 | N3 | C18 | C17 | 180.0° | 180.0° |
| N3 | C22 | N4 | H17 | 0.0° | 0.0° |
| N3 | C22 | N4 | H18 | 120.0° | 180.0° |
| C22 | C21 | F | C20 | 179.7° | 180.0° |
| C21 | C22 | N3 | C18 | 0.1° | 0.2° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H8 | 179.7° | 180.0° |
| C21 | C22 | N4 | H17 | 179.9° | 179.9° |
| C21 | C22 | N4 | H18 | 59.9° | 0.1° |
| F | C21 | C20 | C19 | 180.0° | 180.0° |
| F | C21 | C20 | H8 | 0.0° | 0.0° |
| N3 | C18 | C19 | C17 | 180.0° | 179.8° |
| N3 | C18 | C19 | C20 | 0.2° | 0.3° |
| N3 | C18 | C19 | N2 | 179.9° | 179.8° |
| N3 | C18 | C17 | C16 | 179.1° | 179.6° |
| N3 | C18 | C17 | H19 | 0.9° | 0.4° |
| C4 | C5 | C6 | H9 | 119.1° | 118.2° |
| C4 | C5 | C6 | H10 | 119.2° | 118.0° |
| C5 | C4 | N | H11 | 119.0° | 118.9° |
| C5 | C4 | N | H12 | 119.1° | 119.1° |
| C4 | C5 | C6 | N1 | 149.7° | 144.8° |
| C4 | C5 | C6 | C7 | 27.7° | 24.1° |
| C5 | C4 | N | C7 | 12.4° | 17.2° |
| C5 | C4 | N | C3 | 166.9° | 163.1° |
| C4 | C5 | H9 | H10 | 122.5° | 123.8° |
| C5 | C4 | H11 | H12 | 122.8° | 122.0° |
| C5 | C6 | N1 | C14 | 125.4° | 120.9° |
| C6 | C5 | C4 | N | 24.7° | 25.0° |
| C5 | C6 | N1 | C7 | 116.7° | 116.7° |
| C5 | C6 | N1 | C15 | 58.5° | 59.1° |
| C5 | C6 | C7 | N | 21.0° | 15.4° |
| C5 | C6 | C7 | O | 157.7° | 164.3° |
| C6 | C5 | H9 | H10 | 122.4° | 123.8° |
| C6 | C5 | C4 | H11 | 143.8° | 143.7° |
| C6 | C5 | C4 | H12 | 94.3° | 94.2° |
| C21 | C20 | C19 | C18 | 0.4° | 0.2° |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | N2 | 179.7° | 180.0° |
| O1 | C14 | N1 | C6 | 179.7° | 179.9° |
| O1 | C14 | N1 | C15 | 3.5° | 0.1° |
| C14 | N1 | C6 | C15 | 176.1° | 180.0° |
| C14 | N1 | C6 | C7 | 117.9° | 122.4° |
| C14 | N1 | C15 | C16 | 86.1° | 84.4° |
| C14 | N1 | C15 | H6 | 153.0° | 155.6° |
| C14 | N1 | C15 | H7 | 34.8° | 35.7° |
| C4 | N | C7 | C6 | 5.7° | 1.2° |
| C4 | N | C7 | C3 | 179.3° | 179.6° |
| C4 | N | C7 | O | 173.1° | 179.1° |
| C4 | N | C3 | C2 | 66.3° | 90.0° |
| C4 | N | C3 | H1 | 173.2° | 29.9° |
| C4 | N | C3 | H2 | 54.2° | 150.0° |
| N | C4 | C5 | H9 | 143.8° | 93.3° |
| N | C4 | C5 | H10 | 94.4° | 142.9° |
| N | C4 | H11 | H12 | 122.7° | 122.1° |
| C18 | C19 | C20 | N2 | 179.9° | 179.8° |
| C19 | C18 | C17 | C16 | 0.9° | 0.1° |
| C18 | C19 | N2 | C16 | 1.1° | 0.2° |
| C18 | C19 | C20 | H8 | 179.6° | 179.9° |
| C18 | C19 | N2 | H16 | 178.9° | 179.9° |
| C19 | C18 | C17 | H19 | 179.1° | 179.9° |
| C17 | C18 | C19 | C20 | 179.8° | 179.9° |
| C17 | C18 | C19 | N2 | 0.1° | 0.0° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | N2 | 1.6° | 0.2° |
| C18 | C17 | C16 | C15 | 177.7° | 179.9° |
| C20 | C19 | N2 | C16 | 178.8° | 180.0° |
| C20 | C19 | N2 | H16 | 1.2° | 0.0° |
| C6 | N1 | C15 | C16 | 98.1° | 95.6° |
| N1 | C6 | C7 | N | 144.9° | 135.6° |
| N1 | C6 | C7 | O | 33.9° | 44.1° |
| C6 | N1 | C15 | H6 | 22.8° | 24.4° |
| C6 | N1 | C15 | H7 | 141.0° | 144.3° |
| N1 | C6 | C5 | H9 | 91.2° | 26.7° |
| N1 | C6 | C5 | H10 | 30.5° | 97.1° |
| C7 | C6 | N1 | C15 | 58.2° | 57.6° |
| C6 | C7 | N | O | 178.8° | 179.7° |
| C6 | C7 | N | C3 | 175.0° | 179.2° |
| C7 | C6 | C5 | H9 | 146.8° | 94.1° |
| C7 | C6 | C5 | H10 | 91.5° | 142.2° |
| C19 | N2 | C16 | C17 | 1.7° | 0.2° |
| C19 | N2 | C16 | H16 | 180.0° | 180.0° |
| C19 | N2 | C16 | C15 | 178.3° | 180.0° |
| N2 | C19 | C20 | H8 | 0.3° | 0.0° |
| C17 | C16 | C15 | N1 | 81.8° | 95.9° |
| C17 | C16 | N2 | C15 | 176.6° | 179.7° |
| C17 | C16 | C15 | H6 | 157.3° | 24.0° |
| C17 | C16 | C15 | H7 | 39.1° | 144.0° |
| C17 | C16 | N2 | H16 | 178.3° | 179.8° |
| C | C1 | C2 | C3 | 14.8° | 153.6° |
| C1 | C | H13 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| N1 | C15 | C16 | N2 | 102.6° | 84.4° |
| N1 | C15 | C16 | H6 | 120.9° | 120.0° |
| N1 | C15 | C16 | H7 | 120.9° | 120.0° |
| N1 | C15 | H6 | H7 | 117.2° | 120.0° |
| C1 | C2 | C3 | N | 177.5° | 45.2° |
| C1 | C2 | C3 | H1 | 62.0° | 165.2° |
| C1 | C2 | C3 | H2 | 57.1° | 74.8° |
| C2 | C1 | C | H13 | 180.0° | 138.8° |
| C2 | C1 | C | H14 | 60.0° | 18.7° |
| C2 | C1 | C | H15 | 60.0° | 101.3° |
| N2 | C16 | C15 | H6 | 18.3° | 155.6° |
| N2 | C16 | C15 | H7 | 136.5° | 35.6° |
| N2 | C16 | C17 | H19 | 178.4° | 179.8° |
| C16 | C15 | H6 | H7 | 117.2° | 120.0° |
| C15 | C16 | N2 | H16 | 1.8° | 0.1° |
| C15 | C16 | C17 | H19 | 2.3° | 0.1° |
| C7 | N | C3 | C2 | 114.5° | 89.6° |
| C7 | N | C3 | H1 | 6.0° | 150.5° |
| C7 | N | C3 | H2 | 125.0° | 30.4° |
| C7 | N | C4 | H11 | 131.4° | 136.1° |
| C7 | N | C4 | H12 | 106.7° | 101.8° |
| C3 | N | C7 | O | 6.3° | 0.5° |
| N | C3 | C2 | H1 | 120.5° | 119.9° |
| N | C3 | C2 | H2 | 120.5° | 120.1° |
| N | C3 | H1 | H2 | 118.5° | 120.1° |
| C3 | N | C4 | H11 | 47.9° | 44.3° |
| C3 | N | C4 | H12 | 74.0° | 77.8° |
| C2 | C3 | H1 | H2 | 118.5° | 120.0° |
| H3 | C9 | C10 | H4 | 0.2° | 0.0° |
| H9 | C5 | C4 | H11 | 97.1° | 25.5° |
| H9 | C5 | C4 | H12 | 24.8° | 147.5° |
| H10 | C5 | C4 | H11 | 24.6° | 98.3° |
| H10 | C5 | C4 | H12 | 146.5° | 23.7° |
| H13 | C | H14 | H15 | 120.0° | 119.9° |
