JAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | F1 | sing | 1.40Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | F2 | sing | 1.40Å | 1.39Å | |
| C1 | F3 | sing | 1.40Å | 1.39Å | |
| N1 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| O1 | C5 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | C16 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C12 | sing | 1.47Å | 1.45Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | C16 | sing | 1.34Å | 1.33Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | sing | 1.55Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 109.0° | 109.5° |
| F1 | C1 | F2 | 108.6° | 109.4° |
| F1 | C1 | F3 | 109.6° | 109.4° |
| C2 | C1 | F2 | 108.1° | 109.5° |
| C2 | C1 | F3 | 110.7° | 109.5° |
| C1 | C2 | N1 | 123.1° | 126.0° |
| C1 | C2 | C7 | 128.1° | 125.9° |
| F2 | C1 | F3 | 110.7° | 109.5° |
| C2 | N1 | N2 | 107.7° | 108.3° |
| N1 | C2 | C7 | 108.8° | 108.1° |
| N1 | N2 | C3 | 108.8° | 107.7° |
| N1 | N2 | C8 | 121.7° | 126.1° |
| C5 | O1 | C6 | 110.6° | 114.4° |
| O1 | C5 | C4 | 111.4° | 109.6° |
| O1 | C5 | H5 | 108.8° | 109.5° |
| O1 | C5 | H5A | 108.4° | 109.5° |
| O1 | C6 | C7 | 108.2° | 107.9° |
| O1 | C6 | H6 | 109.9° | 109.8° |
| O1 | C6 | H6A | 110.2° | 109.7° |
| C2 | C7 | C3 | 107.8° | 108.0° |
| C2 | C7 | C6 | 130.2° | 129.0° |
| C3 | N2 | C8 | 129.5° | 126.2° |
| N2 | C3 | C4 | 131.3° | 129.3° |
| N2 | C3 | C7 | 106.9° | 107.9° |
| N2 | C8 | C9 | 120.1° | 120.0° |
| N2 | C8 | C18 | 119.7° | 120.1° |
| O2 | C16 | N3 | 123.8° | 125.0° |
| O2 | C16 | C15 | 126.6° | 125.0° |
| C4 | C3 | C7 | 121.7° | 122.8° |
| C3 | C4 | C5 | 109.3° | 107.7° |
| C3 | C4 | H4 | 109.5° | 109.8° |
| C3 | C4 | H4A | 109.5° | 109.8° |
| C3 | C7 | C6 | 122.0° | 123.0° |
| C12 | N3 | C13 | 125.1° | 124.4° |
| C12 | N3 | C16 | 123.5° | 124.3° |
| N3 | C12 | C11 | 111.0° | 109.4° |
| N3 | C12 | H12 | 108.9° | 109.5° |
| N3 | C12 | H12A | 108.6° | 109.5° |
| C13 | N3 | C16 | 111.4° | 111.3° |
| N3 | C13 | C14 | 103.9° | 105.5° |
| N3 | C13 | H13 | 111.4° | 110.2° |
| N3 | C13 | H13A | 112.6° | 110.2° |
| N3 | C16 | C15 | 109.6° | 110.1° |
| C5 | C4 | H4 | 109.5° | 109.9° |
| C5 | C4 | H4A | 109.6° | 109.8° |
| C4 | C5 | H5 | 108.8° | 109.4° |
| C4 | C5 | H5A | 108.4° | 109.4° |
| C7 | C6 | H6 | 109.9° | 109.8° |
| C7 | C6 | H6A | 110.2° | 109.8° |
| C9 | C8 | C18 | 120.1° | 119.9° |
| C8 | C9 | C10 | 119.6° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.1° |
| C8 | C18 | C17 | 120.0° | 119.9° |
| C8 | C18 | H18 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C10 | C11 | C17 | 120.2° | 120.1° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C12 | C11 | C17 | 120.5° | 119.9° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C11 | C12 | H12A | 108.6° | 109.5° |
| C11 | C17 | C18 | 119.8° | 120.1° |
| C11 | C17 | H17 | 120.1° | 119.9° |
| C13 | C14 | C15 | 100.9° | 101.8° |
| C14 | C13 | H13 | 111.4° | 110.3° |
| C14 | C13 | H13A | 112.6° | 110.3° |
| C13 | C14 | H14 | 112.5° | 111.0° |
| C13 | C14 | H14A | 114.2° | 110.9° |
| C14 | C15 | C16 | 103.9° | 104.3° |
| C15 | C14 | H14 | 112.4° | 111.0° |
| C15 | C14 | H14A | 114.2° | 111.0° |
| C14 | C15 | H15 | 111.3° | 110.5° |
| C14 | C15 | H15A | 112.6° | 110.5° |
| C16 | C15 | H15 | 111.3° | 110.6° |
| C16 | C15 | H15A | 112.5° | 110.3° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.1° |
| H4 | C4 | H4A | 109.3° | 109.8° |
| H5 | C5 | H5A | 111.0° | 109.4° |
| H6 | C6 | H6A | 108.5° | 109.8° |
| H12 | C12 | H12A | 110.7° | 109.5° |
| H13 | C13 | H13A | 105.2° | 110.3° |
| H14 | C14 | H14A | 103.1° | 110.9° |
| H15 | C15 | H15A | 105.3° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | F2 | 117.9° | 120.0° |
| F1 | C1 | C2 | F3 | 120.7° | 120.0° |
| F1 | C1 | F2 | F3 | 120.4° | 119.9° |
| F1 | C1 | C2 | N1 | 62.1° | 5.0° |
| F1 | C1 | C2 | C7 | 117.8° | 175.0° |
| C2 | C1 | F2 | F3 | 121.5° | 120.1° |
| C1 | C2 | N1 | C7 | 179.9° | 180.0° |
| C1 | C2 | N1 | N2 | 180.0° | 180.0° |
| C1 | C2 | C7 | C3 | 179.4° | 179.9° |
| C1 | C2 | C7 | C6 | 0.0° | 0.2° |
| F2 | C1 | C2 | N1 | 55.8° | 115.0° |
| F2 | C1 | C2 | C7 | 124.3° | 65.0° |
| F3 | C1 | C2 | N1 | 177.2° | 125.0° |
| F3 | C1 | C2 | C7 | 2.9° | 55.0° |
| C2 | N1 | N2 | C3 | 0.6° | 0.1° |
| C2 | N1 | N2 | C8 | 178.7° | 179.9° |
| N1 | C2 | C7 | C3 | 0.5° | 0.1° |
| N1 | C2 | C7 | C6 | 179.9° | 179.8° |
| N2 | N1 | C2 | C7 | 0.1° | 0.0° |
| N1 | N2 | C3 | C8 | 177.8° | 180.0° |
| N1 | N2 | C3 | C4 | 179.7° | 179.9° |
| N1 | N2 | C3 | C7 | 0.9° | 0.1° |
| N1 | N2 | C8 | C9 | 134.1° | 138.3° |
| N1 | N2 | C8 | C18 | 42.9° | 41.5° |
| O1 | C5 | C4 | C3 | 40.7° | 47.8° |
| O1 | C5 | C4 | H5 | 120.0° | 120.1° |
| O1 | C5 | C4 | H5A | 119.2° | 120.1° |
| C5 | O1 | C6 | C7 | 59.3° | 50.8° |
| O1 | C5 | C4 | H4 | 79.3° | 71.8° |
| O1 | C5 | C4 | H4A | 160.7° | 167.3° |
| O1 | C5 | H5 | H5A | 119.2° | 120.0° |
| C5 | O1 | C6 | H6 | 179.3° | 170.4° |
| C5 | O1 | C6 | H6A | 61.2° | 68.8° |
| O1 | C6 | C7 | C2 | 155.2° | 164.8° |
| O1 | C6 | C7 | C3 | 24.1° | 15.1° |
| C6 | O1 | C5 | C4 | 70.8° | 70.9° |
| O1 | C6 | C7 | H6 | 120.0° | 119.6° |
| O1 | C6 | C7 | H6A | 120.5° | 119.6° |
| C6 | O1 | C5 | H5 | 49.2° | 49.1° |
| C6 | O1 | C5 | H5A | 170.1° | 169.1° |
| O1 | C6 | H6 | H6A | 120.5° | 120.7° |
| C2 | C7 | C3 | N2 | 0.9° | 0.1° |
| C2 | C7 | C3 | C4 | 179.8° | 179.9° |
| C2 | C7 | C3 | C6 | 179.4° | 179.9° |
| C2 | C7 | C6 | H6 | 35.1° | 45.2° |
| C2 | C7 | C6 | H6A | 84.3° | 75.6° |
| N2 | C3 | C4 | C7 | 178.6° | 180.0° |
| N2 | C3 | C4 | C5 | 171.8° | 164.2° |
| N2 | C3 | C7 | C6 | 179.6° | 179.8° |
| C3 | N2 | C8 | C9 | 43.5° | 41.7° |
| C3 | N2 | C8 | C18 | 139.5° | 138.5° |
| N2 | C3 | C4 | H4 | 68.2° | 76.2° |
| N2 | C3 | C4 | H4A | 51.8° | 44.7° |
| C8 | N2 | C3 | C4 | 2.5° | 0.1° |
| C8 | N2 | C3 | C7 | 178.8° | 179.9° |
| N2 | C8 | C9 | C18 | 177.0° | 179.7° |
| N2 | C8 | C9 | C10 | 178.7° | 180.0° |
| N2 | C8 | C18 | C17 | 178.2° | 179.8° |
| N2 | C8 | C9 | H9 | 1.3° | 0.0° |
| N2 | C8 | C18 | H18 | 1.8° | 0.0° |
| O2 | C16 | N3 | C12 | 8.0° | 0.4° |
| O2 | C16 | N3 | C13 | 171.8° | 179.3° |
| O2 | C16 | N3 | C15 | 179.3° | 179.9° |
| O2 | C16 | C15 | C14 | 167.2° | 164.0° |
| O2 | C16 | C15 | H15 | 47.3° | 45.2° |
| O2 | C16 | C15 | H15A | 70.7° | 77.3° |
| C3 | C4 | C5 | H4 | 120.0° | 119.6° |
| C3 | C4 | C5 | H4A | 120.1° | 119.5° |
| C4 | C3 | C7 | C6 | 0.8° | 0.2° |
| C3 | C4 | H4 | H4A | 120.1° | 120.8° |
| C3 | C4 | C5 | H5 | 79.3° | 72.3° |
| C3 | C4 | C5 | H5A | 159.8° | 167.9° |
| C7 | C3 | C4 | C5 | 6.7° | 15.7° |
| C7 | C3 | C4 | H4 | 113.2° | 103.8° |
| C7 | C3 | C4 | H4A | 126.8° | 135.3° |
| C3 | C7 | C6 | H6 | 144.2° | 134.7° |
| C3 | C7 | C6 | H6A | 96.4° | 104.5° |
| C12 | N3 | C13 | C16 | 179.8° | 179.6° |
| N3 | C12 | C11 | C10 | 130.8° | 90.0° |
| N3 | C12 | C11 | H12 | 120.0° | 120.0° |
| N3 | C12 | C11 | H12A | 119.3° | 120.0° |
| N3 | C12 | C11 | C17 | 50.4° | 90.0° |
| C12 | N3 | C13 | C14 | 154.8° | 163.0° |
| C12 | N3 | C16 | C15 | 172.7° | 179.5° |
| N3 | C12 | H12 | H12A | 119.3° | 120.0° |
| C12 | N3 | C13 | H13 | 34.8° | 44.0° |
| C12 | N3 | C13 | H13A | 83.1° | 78.0° |
| C13 | N3 | C12 | C11 | 64.3° | 90.0° |
| N3 | C13 | C14 | H13 | 120.0° | 119.0° |
| N3 | C13 | C14 | H13A | 122.1° | 119.0° |
| N3 | C13 | C14 | C15 | 31.3° | 25.5° |
| C13 | N3 | C16 | C15 | 7.5° | 0.9° |
| C13 | N3 | C12 | H12 | 55.7° | 150.0° |
| C13 | N3 | C12 | H12A | 176.3° | 29.9° |
| N3 | C13 | H13 | H13A | 122.3° | 121.9° |
| N3 | C13 | C14 | H14 | 88.7° | 92.7° |
| N3 | C13 | C14 | H14A | 154.3° | 143.6° |
| C16 | N3 | C12 | C11 | 115.4° | 90.4° |
| C16 | N3 | C13 | C14 | 25.4° | 17.3° |
| N3 | C16 | C15 | C14 | 13.5° | 15.9° |
| C16 | N3 | C12 | H12 | 124.6° | 29.6° |
| C16 | N3 | C12 | H12A | 3.9° | 149.7° |
| C16 | N3 | C13 | H13 | 145.4° | 136.3° |
| C16 | N3 | C13 | H13A | 96.6° | 101.7° |
| N3 | C16 | C15 | H15 | 133.5° | 134.6° |
| N3 | C16 | C15 | H15A | 108.6° | 102.8° |
| C5 | C4 | H4 | H4A | 120.1° | 120.9° |
| C4 | C5 | H5 | H5A | 119.2° | 119.9° |
| C7 | C6 | H6 | H6A | 120.5° | 120.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C9 | C8 | C18 | C17 | 1.2° | 0.5° |
| C8 | C9 | C10 | H10 | 178.8° | 180.0° |
| C9 | C8 | C18 | H18 | 178.8° | 179.8° |
| C18 | C8 | C9 | C10 | 1.7° | 0.3° |
| C8 | C18 | C17 | C11 | 0.2° | 0.4° |
| C8 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C8 | C9 | H9 | 178.3° | 179.8° |
| C8 | C18 | C17 | H17 | 179.8° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| C9 | C10 | C11 | C17 | 0.2° | 0.1° |
| C10 | C11 | C12 | C17 | 178.9° | 179.9° |
| C10 | C11 | C17 | C18 | 0.3° | 0.2° |
| C11 | C10 | C9 | H9 | 178.8° | 179.9° |
| C10 | C11 | C12 | H12 | 10.8° | 30.0° |
| C10 | C11 | C12 | H12A | 109.9° | 150.1° |
| C10 | C11 | C17 | H17 | 179.7° | 179.9° |
| C12 | C11 | C17 | C18 | 178.6° | 179.8° |
| C12 | C11 | C10 | H10 | 0.9° | 0.1° |
| C11 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | C11 | C17 | H17 | 1.4° | 0.0° |
| C11 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C11 | C10 | H10 | 179.8° | 180.0° |
| C17 | C11 | C12 | H12 | 170.3° | 150.1° |
| C17 | C11 | C12 | H12A | 69.0° | 30.0° |
| C11 | C17 | C18 | H18 | 179.8° | 179.8° |
| C13 | C14 | C15 | H14 | 120.0° | 118.1° |
| C13 | C14 | C15 | H14A | 123.0° | 118.1° |
| C13 | C14 | C15 | C16 | 27.0° | 24.6° |
| C14 | C13 | H13 | H13A | 122.3° | 122.0° |
| C13 | C14 | H14 | H14A | 123.5° | 123.8° |
| C13 | C14 | C15 | H15 | 147.0° | 143.5° |
| C13 | C14 | C15 | H15A | 95.0° | 93.9° |
| C14 | C15 | C16 | H15 | 120.0° | 118.8° |
| C14 | C15 | C16 | H15A | 122.1° | 118.7° |
| C15 | C14 | C13 | H13 | 151.3° | 144.4° |
| C15 | C14 | C13 | H13A | 90.8° | 93.5° |
| C15 | C14 | H14 | H14A | 123.5° | 123.8° |
| C14 | C15 | H15 | H15A | 122.3° | 122.6° |
| C16 | C15 | C14 | H14 | 93.0° | 93.5° |
| C16 | C15 | C14 | H14A | 150.0° | 142.7° |
| C16 | C15 | H15 | H15A | 122.2° | 122.4° |
| H4 | C4 | C5 | H5 | 160.6° | 168.2° |
| H4 | C4 | C5 | H5A | 39.8° | 48.3° |
| H4A | C4 | C5 | H5 | 40.7° | 47.3° |
| H4A | C4 | C5 | H5A | 80.1° | 72.6° |
| H9 | C9 | C10 | H10 | 1.2° | 0.0° |
| H13 | C13 | C14 | H14 | 31.3° | 26.2° |
| H13 | C13 | C14 | H14A | 85.7° | 97.5° |
| H13A | C13 | C14 | H14 | 149.2° | 148.3° |
| H13A | C13 | C14 | H14A | 32.2° | 24.6° |
| H14 | C14 | C15 | H15 | 27.0° | 25.3° |
| H14 | C14 | C15 | H15A | 145.0° | 148.0° |
| H14A | C14 | C15 | H15 | 90.0° | 98.4° |
| H14A | C14 | C15 | H15A | 28.0° | 24.2° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
