A1JHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N2 | sing | 1.48Å | 1.48Å | |
| N2 | C13 | sing | 1.48Å | 1.48Å | |
| C5 | C14 | sing | 1.51Å | 1.55Å | |
| C14 | O1 | doub | 1.21Å | 1.22Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | F1 | sing | 1.40Å | 1.35Å | |
| C16 | F2 | sing | 1.40Å | 1.35Å | |
| C4 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | F3 | sing | 1.40Å | 1.33Å | |
| C19 | F4 | sing | 1.40Å | 1.33Å | |
| C19 | F5 | sing | 1.40Å | 1.31Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| 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) |
| C1 | C2 | C3 | 119.2° | 119.9° |
| C1 | C2 | C20 | 122.3° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.5° | 119.9° |
| C3 | C2 | C20 | 118.5° | 120.0° |
| C2 | C3 | H4 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | C17 | 118.3° | 120.1° |
| C4 | C3 | H4 | 119.2° | 120.1° |
| C4 | C5 | N1 | 114.5° | 109.4° |
| C4 | C5 | C14 | 104.9° | 109.4° |
| C5 | C4 | C17 | 122.0° | 120.0° |
| C4 | C5 | H5 | 107.1° | 109.5° |
| C5 | N1 | C6 | 122.4° | 120.0° |
| N1 | C5 | C14 | 114.6° | 109.5° |
| N1 | C5 | H5 | 108.3° | 109.5° |
| C5 | N1 | H6 | 106.2° | 120.0° |
| N1 | C6 | C7 | 117.5° | 120.1° |
| N1 | C6 | C11 | 122.1° | 120.1° |
| C6 | N1 | H6 | 106.1° | 120.0° |
| C6 | C7 | C8 | 121.3° | 119.9° |
| C7 | C6 | C11 | 120.4° | 119.8° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | C9 | 118.5° | 120.1° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | H8 | 120.8° | 119.9° |
| C8 | C9 | C10 | 121.5° | 120.1° |
| C8 | C9 | C13 | 128.6° | 131.7° |
| C9 | C8 | H8 | 120.8° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C9 | C10 | C12 | 109.9° | 108.2° |
| C10 | C9 | C13 | 109.9° | 108.2° |
| C11 | C10 | C12 | 129.1° | 131.7° |
| C10 | C11 | C6 | 117.3° | 120.0° |
| C10 | C11 | H9 | 121.3° | 120.0° |
| C10 | C12 | N2 | 102.9° | 105.6° |
| C10 | C12 | H10 | 111.1° | 110.2° |
| C10 | C12 | H11 | 111.1° | 110.2° |
| C12 | N2 | C13 | 109.3° | 104.0° |
| N2 | C12 | H10 | 111.1° | 110.2° |
| N2 | C12 | H11 | 111.1° | 110.2° |
| C12 | N2 | H21 | 109.5° | 111.0° |
| N2 | C13 | C9 | 103.5° | 105.6° |
| C13 | N2 | H21 | 109.5° | 111.0° |
| N2 | C13 | H14 | 111.0° | 110.2° |
| N2 | C13 | H13 | 111.0° | 110.2° |
| C5 | C14 | O1 | 120.4° | 120.0° |
| C5 | C14 | N3 | 116.6° | 120.0° |
| C14 | C5 | H5 | 107.0° | 109.5° |
| O1 | C14 | N3 | 122.9° | 120.0° |
| C14 | N3 | C15 | 124.7° | 120.0° |
| C14 | N3 | H15 | 117.6° | 120.1° |
| N3 | C15 | C16 | 114.2° | 109.5° |
| C15 | N3 | H15 | 117.6° | 120.0° |
| N3 | C15 | H16 | 108.3° | 109.5° |
| N3 | C15 | H17 | 108.3° | 109.4° |
| C15 | C16 | F1 | 111.2° | 109.5° |
| C15 | C16 | F2 | 112.2° | 109.5° |
| C16 | C15 | H16 | 108.3° | 109.5° |
| C16 | C15 | H17 | 108.3° | 109.4° |
| C15 | C16 | H18 | 108.1° | 109.5° |
| F1 | C16 | F2 | 104.1° | 109.5° |
| F1 | C16 | H18 | 110.6° | 109.5° |
| F2 | C16 | H18 | 110.5° | 109.5° |
| C4 | C17 | C18 | 121.4° | 120.0° |
| C4 | C17 | H19 | 119.3° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C17 | C18 | C20 | 118.7° | 120.0° |
| C18 | C17 | H19 | 119.3° | 119.9° |
| C18 | C19 | F3 | 112.7° | 109.5° |
| C18 | C19 | F4 | 114.8° | 109.5° |
| C18 | C19 | F5 | 111.3° | 109.5° |
| C19 | C18 | C20 | 120.8° | 119.9° |
| F3 | C19 | F4 | 106.1° | 109.5° |
| F3 | C19 | F5 | 106.5° | 109.5° |
| F4 | C19 | F5 | 104.8° | 109.4° |
| C18 | C20 | C2 | 121.5° | 120.0° |
| C18 | C20 | H20 | 119.2° | 120.1° |
| C2 | C20 | H20 | 119.2° | 120.0° |
| C6 | C11 | H9 | 121.3° | 120.0° |
| C9 | C13 | H14 | 110.9° | 110.2° |
| C9 | C13 | H13 | 110.9° | 110.2° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 110.2° |
| H14 | C13 | H13 | 109.5° | 110.3° |
| H16 | C15 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C20 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C20 | C18 | 179.7° | 179.8° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.1° |
| C1 | C2 | C20 | H20 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 177.7° | 179.9° |
| C2 | C3 | C4 | C17 | 1.2° | 0.1° |
| C3 | C2 | C20 | C18 | 0.6° | 0.5° |
| C3 | C2 | C1 | H3 | 90.4° | 90.0° |
| C3 | C2 | C1 | H1 | 149.6° | 150.0° |
| C3 | C2 | C1 | H2 | 29.6° | 30.0° |
| C3 | C2 | C20 | H20 | 179.4° | 179.7° |
| C3 | C4 | C5 | C17 | 176.4° | 179.9° |
| C3 | C4 | C5 | N1 | 121.8° | 140.0° |
| C3 | C4 | C5 | C14 | 111.7° | 100.0° |
| C3 | C4 | C17 | C18 | 1.8° | 0.0° |
| C4 | C3 | C2 | C20 | 0.6° | 0.4° |
| C3 | C4 | C5 | H5 | 1.7° | 20.0° |
| C3 | C4 | C17 | H19 | 178.2° | 180.0° |
| C4 | C5 | N1 | C14 | 121.3° | 119.9° |
| C4 | C5 | N1 | H5 | 119.4° | 120.0° |
| C4 | C5 | N1 | C6 | 174.3° | 155.0° |
| C4 | C5 | C14 | H5 | 113.6° | 120.0° |
| C4 | C5 | C14 | O1 | 79.2° | 120.1° |
| C4 | C5 | C14 | N3 | 96.2° | 60.1° |
| C5 | C4 | C17 | C18 | 178.2° | 180.0° |
| C5 | C4 | C3 | H4 | 2.3° | 0.1° |
| C4 | C5 | N1 | H6 | 63.9° | 25.0° |
| C5 | C4 | C17 | H19 | 1.8° | 0.0° |
| C5 | N1 | C6 | H6 | 121.8° | 180.0° |
| C5 | N1 | C6 | C7 | 178.3° | 0.0° |
| N1 | C5 | C14 | H5 | 120.0° | 120.0° |
| N1 | C5 | C14 | O1 | 154.3° | 0.1° |
| N1 | C5 | C14 | N3 | 30.2° | 180.0° |
| N1 | C5 | C4 | C17 | 61.8° | 40.0° |
| C5 | N1 | C6 | C11 | 3.6° | 179.7° |
| N1 | C6 | C7 | C11 | 178.1° | 179.8° |
| N1 | C6 | C7 | C8 | 178.3° | 180.0° |
| N1 | C6 | C11 | C10 | 178.4° | 179.7° |
| C6 | N1 | C5 | C14 | 64.4° | 85.0° |
| C6 | N1 | C5 | H5 | 54.9° | 35.0° |
| N1 | C6 | C7 | H7 | 1.7° | 0.0° |
| N1 | C6 | C11 | H9 | 1.6° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.1° | 0.0° |
| C7 | C6 | C11 | C10 | 3.5° | 0.5° |
| C7 | C6 | N1 | H6 | 56.5° | 180.0° |
| C6 | C7 | C8 | H8 | 177.9° | 180.0° |
| C7 | C6 | C11 | H9 | 176.5° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C6 | C11 | 3.6° | 0.3° |
| C7 | C8 | C9 | C13 | 179.7° | 180.0° |
| C8 | C9 | C10 | C13 | 179.1° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.2° |
| C8 | C9 | C10 | C12 | 179.9° | 180.0° |
| C8 | C9 | C13 | N2 | 166.9° | 162.5° |
| C9 | C8 | C7 | H7 | 177.9° | 179.9° |
| C8 | C9 | C13 | H14 | 74.1° | 78.5° |
| C8 | C9 | C13 | H13 | 47.8° | 43.4° |
| C9 | C10 | C11 | C12 | 179.2° | 179.7° |
| C9 | C10 | C12 | N2 | 13.3° | 17.5° |
| C10 | C9 | C13 | N2 | 12.2° | 17.5° |
| C9 | C10 | C11 | C6 | 2.2° | 0.5° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C9 | C10 | C11 | H9 | 177.8° | 179.7° |
| C9 | C10 | C12 | H10 | 105.7° | 136.6° |
| C9 | C10 | C12 | H11 | 132.2° | 101.5° |
| C10 | C9 | C13 | H14 | 106.9° | 101.5° |
| C10 | C9 | C13 | H13 | 131.2° | 136.6° |
| C11 | C10 | C12 | N2 | 167.4° | 162.2° |
| C10 | C11 | C6 | H9 | 180.0° | 179.8° |
| C11 | C10 | C9 | C13 | 179.9° | 179.7° |
| C11 | C10 | C12 | H10 | 73.6° | 43.1° |
| C11 | C10 | C12 | H11 | 48.5° | 78.8° |
| C10 | C12 | N2 | H10 | 119.0° | 119.1° |
| C10 | C12 | N2 | H11 | 118.9° | 119.0° |
| C10 | C12 | N2 | C13 | 21.1° | 27.7° |
| C12 | C10 | C11 | C6 | 178.6° | 179.8° |
| C12 | C10 | C9 | C13 | 0.7° | 0.0° |
| C12 | C10 | C11 | H9 | 1.4° | 0.0° |
| C10 | C12 | H10 | H11 | 123.1° | 121.8° |
| C10 | C12 | N2 | H21 | 141.1° | 91.8° |
| C12 | N2 | C13 | H21 | 120.0° | 119.4° |
| C12 | N2 | C13 | C9 | 20.8° | 27.6° |
| N2 | C12 | H10 | H11 | 123.0° | 121.9° |
| C12 | N2 | C13 | H14 | 98.2° | 91.3° |
| C12 | N2 | C13 | H13 | 139.8° | 146.7° |
| N2 | C13 | C9 | H14 | 119.0° | 119.0° |
| N2 | C13 | C9 | H13 | 119.1° | 119.1° |
| C13 | N2 | C12 | H10 | 97.8° | 146.7° |
| C13 | N2 | C12 | H11 | 140.0° | 91.3° |
| N2 | C13 | H14 | H13 | 122.8° | 121.9° |
| C5 | C14 | O1 | N3 | 175.2° | 179.8° |
| C5 | C14 | N3 | C15 | 176.0° | 180.0° |
| C14 | C5 | C4 | C17 | 64.7° | 79.9° |
| C14 | C5 | N1 | H6 | 57.4° | 95.0° |
| C5 | C14 | N3 | H15 | 4.0° | 0.1° |
| O1 | C14 | N3 | C15 | 0.6° | 0.1° |
| O1 | C14 | C5 | H5 | 34.3° | 119.9° |
| O1 | C14 | N3 | H15 | 179.3° | 180.0° |
| C14 | N3 | C15 | H15 | 180.0° | 179.9° |
| C14 | N3 | C15 | C16 | 102.0° | 179.9° |
| N3 | C14 | C5 | H5 | 150.2° | 59.9° |
| C14 | N3 | C15 | H16 | 137.2° | 59.9° |
| C14 | N3 | C15 | H17 | 18.7° | 60.1° |
| N3 | C15 | C16 | H16 | 120.7° | 120.0° |
| N3 | C15 | C16 | H17 | 120.7° | 120.0° |
| N3 | C15 | C16 | F1 | 57.4° | 60.0° |
| N3 | C15 | C16 | F2 | 58.8° | 60.0° |
| N3 | C15 | H16 | H17 | 117.8° | 120.0° |
| N3 | C15 | C16 | H18 | 179.1° | 180.0° |
| C15 | C16 | F1 | F2 | 121.1° | 120.0° |
| C15 | C16 | F1 | H18 | 120.2° | 120.0° |
| C15 | C16 | F2 | H18 | 120.8° | 120.0° |
| C16 | C15 | N3 | H15 | 77.9° | 0.1° |
| C16 | C15 | H16 | H17 | 117.8° | 120.0° |
| F1 | C16 | F2 | H18 | 118.8° | 120.0° |
| F1 | C16 | C15 | H16 | 178.2° | 180.0° |
| F1 | C16 | C15 | H17 | 63.3° | 60.0° |
| F2 | C16 | C15 | H16 | 61.9° | 60.0° |
| F2 | C16 | C15 | H17 | 179.5° | 180.0° |
| C4 | C17 | C18 | H19 | 180.0° | 180.0° |
| C4 | C17 | C18 | C19 | 178.3° | 180.0° |
| C4 | C17 | C18 | C20 | 1.8° | 0.2° |
| C17 | C4 | C3 | H4 | 178.8° | 180.0° |
| C17 | C4 | C5 | H5 | 178.1° | 160.0° |
| C17 | C18 | C19 | C20 | 176.4° | 179.8° |
| C17 | C18 | C19 | F3 | 150.1° | 90.0° |
| C17 | C18 | C19 | F4 | 28.5° | 150.0° |
| C17 | C18 | C19 | F5 | 90.3° | 30.0° |
| C17 | C18 | C20 | C2 | 1.2° | 0.5° |
| C17 | C18 | C20 | H20 | 178.8° | 179.8° |
| C18 | C19 | F3 | F4 | 126.4° | 120.0° |
| C18 | C19 | F3 | F5 | 122.3° | 120.0° |
| C18 | C19 | F4 | F5 | 122.3° | 120.0° |
| C19 | C18 | C20 | C2 | 177.7° | 179.7° |
| C19 | C18 | C17 | H19 | 1.7° | 0.0° |
| C19 | C18 | C20 | H20 | 2.3° | 0.0° |
| F3 | C19 | F4 | F5 | 112.5° | 120.0° |
| F3 | C19 | C18 | C20 | 33.5° | 89.8° |
| F4 | C19 | C18 | C20 | 155.1° | 30.2° |
| F5 | C19 | C18 | C20 | 86.1° | 150.2° |
| C18 | C20 | C2 | H20 | 180.0° | 179.7° |
| C20 | C18 | C17 | H19 | 178.2° | 179.8° |
| C20 | C2 | C1 | H3 | 90.5° | 90.3° |
| C20 | C2 | C1 | H1 | 29.6° | 29.7° |
| C20 | C2 | C1 | H2 | 149.6° | 149.7° |
| C20 | C2 | C3 | H4 | 179.4° | 179.8° |
| C11 | C6 | N1 | H6 | 125.4° | 0.3° |
| C11 | C6 | C7 | H7 | 176.4° | 179.8° |
| C13 | C9 | C8 | H8 | 0.3° | 0.0° |
| C9 | C13 | N2 | H21 | 140.8° | 91.8° |
| C9 | C13 | H14 | H13 | 122.8° | 121.9° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H5 | C5 | N1 | H6 | 176.7° | 145.0° |
| H7 | C7 | C8 | H8 | 2.2° | 0.1° |
| H10 | C12 | N2 | H21 | 22.1° | 27.3° |
| H11 | C12 | N2 | H21 | 100.0° | 149.2° |
| H21 | N2 | C13 | H14 | 21.7° | 149.2° |
| H21 | N2 | C13 | H13 | 100.2° | 27.3° |
| H15 | N3 | C15 | H16 | 42.8° | 120.0° |
| H15 | N3 | C15 | H17 | 161.4° | 120.0° |
| H16 | C15 | C16 | H18 | 60.2° | 60.0° |
| H17 | C15 | C16 | H18 | 58.4° | 60.0° |
