O28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | F1 | sing | 1.40Å | 1.31Å | |
| C5 | C2 | sing | 1.51Å | 1.52Å | |
| F3 | C2 | sing | 1.40Å | 1.34Å | |
| C2 | F4 | sing | 1.40Å | 1.33Å | |
| C9 | C5 | sing | 1.39Å | 1.49Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | N7 | sing | 1.47Å | 1.47Å | |
| C8 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.36Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| 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 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | N17 | sing | 1.35Å | 1.35Å | |
| C15 | O16 | doub | 1.21Å | 1.24Å | |
| N17 | C18 | sing | 1.39Å | 1.38Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C22 | doub | 1.37Å | 1.36Å | Aromatic |
| C18 | S19 | sing | 1.70Å | 1.77Å | Aromatic |
| S19 | C20 | sing | 1.76Å | 1.76Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.35Å | Aromatic |
| C20 | C26 | sing | 1.52Å | 1.51Å | |
| C22 | C21 | sing | 1.45Å | 1.48Å | Aromatic |
| C21 | C23 | sing | 1.52Å | 1.52Å | |
| C27 | C22 | sing | 1.47Å | 1.49Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| O28 | C27 | doub | 1.22Å | 1.23Å | |
| C27 | N29 | sing | 1.35Å | 1.33Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| N29 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C5 | 106.7° | 109.5° |
| F1 | C2 | F3 | 109.2° | 109.4° |
| F1 | C2 | F4 | 106.8° | 109.5° |
| C5 | C2 | F3 | 113.1° | 109.5° |
| C5 | C2 | F4 | 111.5° | 109.5° |
| C2 | C5 | C9 | 129.3° | 126.0° |
| C2 | C5 | N6 | 122.2° | 126.0° |
| F3 | C2 | F4 | 109.4° | 109.4° |
| C9 | C5 | N6 | 108.5° | 108.1° |
| C5 | C9 | C8 | 107.0° | 108.0° |
| C5 | C9 | C10 | 129.4° | 127.9° |
| C5 | N6 | N7 | 106.7° | 108.3° |
| N6 | N7 | C14 | 120.5° | 126.1° |
| N6 | N7 | C8 | 109.2° | 107.8° |
| C14 | N7 | C8 | 130.3° | 126.0° |
| N7 | C14 | C15 | 109.8° | 109.5° |
| N7 | C14 | H14 | 109.4° | 109.5° |
| N7 | C14 | H14A | 109.3° | 109.5° |
| N7 | C8 | C13 | 125.3° | 128.0° |
| N7 | C8 | C9 | 108.5° | 107.8° |
| C13 | C8 | C9 | 126.2° | 124.2° |
| C8 | C13 | C12 | 110.5° | 108.4° |
| C8 | C13 | H13 | 109.1° | 109.7° |
| C8 | C13 | H13A | 109.1° | 109.7° |
| C8 | C9 | C10 | 123.6° | 124.1° |
| C9 | C10 | C11 | 110.4° | 108.4° |
| C9 | C10 | H10 | 109.2° | 109.7° |
| C9 | C10 | H10A | 109.2° | 109.7° |
| C11 | C10 | H10 | 109.2° | 109.7° |
| C11 | C10 | H10A | 109.2° | 109.8° |
| C10 | C11 | C12 | 114.2° | 109.5° |
| C10 | C11 | H11 | 107.9° | 109.5° |
| C10 | C11 | H11A | 107.9° | 109.5° |
| H10 | C10 | H10A | 109.8° | 109.7° |
| C12 | C11 | H11 | 107.9° | 109.4° |
| C12 | C11 | H11A | 107.9° | 109.5° |
| C11 | C12 | C13 | 114.5° | 109.6° |
| C11 | C12 | H12 | 107.8° | 109.4° |
| C11 | C12 | H12A | 107.8° | 109.5° |
| H11 | C11 | H11A | 111.0° | 109.5° |
| C13 | C12 | H12 | 107.8° | 109.3° |
| C13 | C12 | H12A | 107.8° | 109.5° |
| C12 | C13 | H13 | 109.1° | 109.5° |
| C12 | C13 | H13A | 109.1° | 109.7° |
| H12 | C12 | H12A | 111.1° | 109.4° |
| H13 | C13 | H13A | 109.8° | 109.8° |
| C15 | C14 | H14 | 109.3° | 109.5° |
| C15 | C14 | H14A | 109.3° | 109.5° |
| C14 | C15 | N17 | 118.5° | 120.0° |
| C14 | C15 | O16 | 118.6° | 120.0° |
| H14 | C14 | H14A | 109.6° | 109.5° |
| N17 | C15 | O16 | 122.9° | 120.0° |
| C15 | N17 | C18 | 121.3° | 120.0° |
| C15 | N17 | HN17 | 119.4° | 120.0° |
| C18 | N17 | HN17 | 119.4° | 120.0° |
| N17 | C18 | C22 | 123.3° | 124.6° |
| N17 | C18 | S19 | 122.0° | 124.7° |
| C22 | C18 | S19 | 114.7° | 110.7° |
| C18 | C22 | C21 | 110.1° | 113.4° |
| C18 | C22 | C27 | 122.1° | 123.3° |
| C18 | S19 | C20 | 88.8° | 92.7° |
| S19 | C20 | C21 | 114.0° | 110.8° |
| S19 | C20 | C26 | 121.2° | 124.9° |
| C21 | C20 | C26 | 124.8° | 124.3° |
| C20 | C21 | C22 | 112.3° | 112.4° |
| C20 | C21 | C23 | 123.0° | 123.5° |
| C20 | C26 | C25 | 107.2° | 108.7° |
| C20 | C26 | H26 | 110.3° | 109.5° |
| C20 | C26 | H26A | 110.2° | 109.6° |
| C22 | C21 | C23 | 124.7° | 124.1° |
| C21 | C22 | C27 | 124.8° | 123.4° |
| C21 | C23 | C24 | 110.3° | 108.8° |
| C21 | C23 | H23 | 109.2° | 109.6° |
| C21 | C23 | H23A | 109.2° | 109.7° |
| C22 | C27 | O28 | 119.4° | 120.0° |
| C22 | C27 | N29 | 119.5° | 120.0° |
| C24 | C23 | H23 | 109.2° | 109.6° |
| C24 | C23 | H23A | 109.2° | 109.6° |
| C23 | C24 | C25 | 111.7° | 109.2° |
| C23 | C24 | H24 | 108.7° | 109.5° |
| C23 | C24 | H24A | 108.7° | 109.5° |
| H23 | C23 | H23A | 109.7° | 109.7° |
| C25 | C24 | H24 | 108.7° | 109.6° |
| C25 | C24 | H24A | 108.7° | 109.5° |
| C24 | C25 | C26 | 110.1° | 109.0° |
| C24 | C25 | H25 | 109.3° | 109.5° |
| C24 | C25 | H25A | 109.3° | 109.6° |
| H24 | C24 | H24A | 110.2° | 109.5° |
| C26 | C25 | H25 | 109.3° | 109.6° |
| C26 | C25 | H25A | 109.3° | 109.6° |
| C25 | C26 | H26 | 110.2° | 109.7° |
| C25 | C26 | H26A | 110.2° | 109.6° |
| H25 | C25 | H25A | 109.6° | 109.6° |
| H26 | C26 | H26A | 108.7° | 109.7° |
| O28 | C27 | N29 | 121.1° | 120.0° |
| C27 | N29 | HN29 | 120.0° | 120.0° |
| C27 | N29 | HN2A | 120.0° | 120.0° |
| HN29 | N29 | HN2A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C5 | F3 | 120.1° | 120.0° |
| F1 | C2 | C5 | F4 | 116.3° | 120.0° |
| F1 | C2 | F3 | F4 | 116.5° | 120.0° |
| F1 | C2 | C5 | C9 | 160.3° | 175.3° |
| F1 | C2 | C5 | N6 | 19.0° | 5.0° |
| C5 | C2 | F3 | F4 | 124.8° | 120.0° |
| C2 | C5 | C9 | N6 | 179.4° | 179.7° |
| C2 | C5 | N6 | N7 | 179.6° | 180.0° |
| C2 | C5 | C9 | C8 | 179.9° | 179.8° |
| C2 | C5 | C9 | C10 | 1.3° | 0.5° |
| F3 | C2 | C5 | C9 | 79.7° | 64.7° |
| F3 | C2 | C5 | N6 | 101.0° | 115.0° |
| F4 | C2 | C5 | C9 | 44.0° | 55.3° |
| F4 | C2 | C5 | N6 | 135.3° | 125.0° |
| C9 | C5 | N6 | N7 | 0.1° | 0.3° |
| C5 | C9 | C8 | N7 | 0.9° | 0.4° |
| C5 | C9 | C8 | C13 | 179.6° | 180.0° |
| C5 | C9 | C8 | C10 | 178.7° | 179.4° |
| C5 | C9 | C10 | C11 | 164.6° | 162.8° |
| C5 | C9 | C10 | H10 | 75.4° | 77.5° |
| C5 | C9 | C10 | H10A | 44.6° | 43.0° |
| C5 | N6 | N7 | C14 | 179.1° | 180.0° |
| C5 | N6 | N7 | C8 | 0.4° | 0.1° |
| N6 | C5 | C9 | C8 | 0.7° | 0.4° |
| N6 | C5 | C9 | C10 | 179.3° | 179.8° |
| N6 | N7 | C14 | C8 | 178.4° | 180.0° |
| N6 | N7 | C8 | C13 | 179.6° | 179.8° |
| N6 | N7 | C8 | C9 | 0.9° | 0.2° |
| N6 | N7 | C14 | C15 | 76.3° | 90.0° |
| N6 | N7 | C14 | H14 | 43.8° | 150.0° |
| N6 | N7 | C14 | H14A | 163.8° | 30.0° |
| C14 | N7 | C8 | C13 | 1.9° | 0.2° |
| C14 | N7 | C8 | C9 | 179.4° | 179.8° |
| N7 | C14 | C15 | H14 | 120.0° | 120.0° |
| N7 | C14 | C15 | H14A | 120.0° | 120.0° |
| N7 | C14 | H14 | H14A | 119.9° | 120.0° |
| N7 | C14 | C15 | N17 | 131.0° | 180.0° |
| N7 | C14 | C15 | O16 | 49.0° | 0.1° |
| N7 | C8 | C13 | C9 | 178.5° | 179.6° |
| N7 | C8 | C9 | C10 | 179.7° | 179.8° |
| N7 | C8 | C13 | C12 | 170.7° | 163.5° |
| N7 | C8 | C13 | H13 | 69.3° | 76.9° |
| N7 | C8 | C13 | H13A | 50.7° | 43.8° |
| C8 | N7 | C14 | C15 | 105.4° | 90.0° |
| C8 | N7 | C14 | H14 | 134.6° | 30.0° |
| C8 | N7 | C14 | H14A | 14.6° | 150.0° |
| C13 | C8 | C9 | C10 | 1.6° | 0.6° |
| C8 | C13 | C12 | C11 | 36.0° | 49.6° |
| C8 | C13 | C12 | H13 | 120.0° | 119.7° |
| C8 | C13 | C12 | H13A | 120.0° | 119.8° |
| C8 | C13 | C12 | H12 | 84.0° | 70.4° |
| C8 | C13 | C12 | H12A | 156.0° | 169.7° |
| C8 | C13 | H13 | H13A | 119.6° | 120.6° |
| C8 | C9 | C10 | C11 | 17.0° | 16.4° |
| C8 | C9 | C10 | H10 | 103.0° | 103.2° |
| C8 | C9 | C10 | H10A | 137.0° | 136.2° |
| C9 | C8 | C13 | C12 | 10.8° | 16.0° |
| C9 | C8 | C13 | H13 | 109.2° | 103.6° |
| C9 | C8 | C13 | H13A | 130.8° | 135.8° |
| C9 | C10 | C11 | H10 | 120.0° | 119.7° |
| C9 | C10 | C11 | H10A | 120.0° | 119.8° |
| C9 | C10 | H10 | H10A | 119.6° | 120.5° |
| C9 | C10 | C11 | C12 | 42.1° | 49.9° |
| C9 | C10 | C11 | H11 | 162.0° | 169.9° |
| C9 | C10 | C11 | H11A | 77.9° | 70.1° |
| C11 | C10 | H10 | H10A | 119.6° | 120.6° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 118.1° | 120.0° |
| C10 | C11 | C12 | C13 | 54.3° | 70.1° |
| C10 | C11 | C12 | H12 | 65.7° | 49.7° |
| C10 | C11 | C12 | H12A | 174.3° | 169.7° |
| H10 | C10 | C11 | C12 | 77.9° | 69.7° |
| H10 | C10 | C11 | H11 | 42.0° | 50.2° |
| H10 | C10 | C11 | H11A | 162.0° | 170.2° |
| H10A | C10 | C11 | C12 | 162.0° | 169.7° |
| H10A | C10 | C11 | H11 | 78.0° | 70.3° |
| H10A | C10 | C11 | H11A | 42.0° | 49.7° |
| C12 | C11 | H11 | H11A | 118.1° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.2° |
| C11 | C12 | H12 | H12A | 117.9° | 120.0° |
| C11 | C12 | C13 | H13 | 84.1° | 70.1° |
| C11 | C12 | C13 | H13A | 156.0° | 169.4° |
| H11 | C11 | C12 | C13 | 174.3° | 169.9° |
| H11 | C11 | C12 | H12 | 54.3° | 70.3° |
| H11 | C11 | C12 | H12A | 65.7° | 49.7° |
| H11A | C11 | C12 | C13 | 65.7° | 49.9° |
| H11A | C11 | C12 | H12 | 174.3° | 169.8° |
| H11A | C11 | C12 | H12A | 54.3° | 70.3° |
| C13 | C12 | H12 | H12A | 117.9° | 119.9° |
| C12 | C13 | H13 | H13A | 119.5° | 120.5° |
| H12 | C12 | C13 | H13 | 155.9° | 169.9° |
| H12 | C12 | C13 | H13A | 36.0° | 49.4° |
| H12A | C12 | C13 | H13 | 35.9° | 50.0° |
| H12A | C12 | C13 | H13A | 84.0° | 70.5° |
| C15 | C14 | H14 | H14A | 119.8° | 120.0° |
| C14 | C15 | N17 | O16 | 179.9° | 179.9° |
| C14 | C15 | N17 | C18 | 172.7° | 180.0° |
| C14 | C15 | N17 | HN17 | 7.4° | 0.0° |
| H14 | C14 | C15 | N17 | 11.0° | 60.0° |
| H14 | C14 | C15 | O16 | 169.0° | 120.0° |
| H14A | C14 | C15 | N17 | 109.0° | 60.0° |
| H14A | C14 | C15 | O16 | 71.0° | 120.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | C22 | 173.9° | 180.0° |
| C15 | N17 | C18 | S19 | 7.2° | 0.3° |
| O16 | C15 | N17 | C18 | 7.4° | 0.0° |
| O16 | C15 | N17 | HN17 | 172.6° | 180.0° |
| N17 | C18 | C22 | S19 | 179.0° | 179.7° |
| N17 | C18 | S19 | C20 | 179.2° | 179.9° |
| N17 | C18 | C22 | C21 | 179.4° | 179.9° |
| N17 | C18 | C22 | C27 | 19.3° | 0.1° |
| HN17 | N17 | C18 | C22 | 6.1° | 0.0° |
| HN17 | N17 | C18 | S19 | 172.8° | 179.7° |
| C22 | C18 | S19 | C20 | 0.2° | 0.2° |
| C18 | C22 | C21 | C20 | 0.5° | 0.4° |
| C18 | C22 | C21 | C27 | 160.7° | 179.9° |
| C18 | C22 | C21 | C23 | 179.9° | 179.8° |
| C18 | C22 | C27 | O28 | 2.5° | 90.1° |
| C18 | C22 | C27 | N29 | 178.1° | 90.0° |
| C18 | S19 | C20 | C21 | 0.1° | 0.0° |
| C18 | S19 | C20 | C26 | 179.7° | 179.9° |
| S19 | C18 | C22 | C21 | 0.4° | 0.4° |
| S19 | C18 | C22 | C27 | 161.8° | 179.7° |
| S19 | C20 | C21 | C26 | 179.6° | 180.0° |
| S19 | C20 | C21 | C22 | 0.4° | 0.2° |
| S19 | C20 | C21 | C23 | 179.9° | 180.0° |
| S19 | C20 | C26 | C25 | 157.5° | 163.3° |
| S19 | C20 | C26 | H26 | 82.6° | 76.8° |
| S19 | C20 | C26 | H26A | 37.5° | 43.6° |
| C20 | C21 | C22 | C23 | 179.6° | 179.8° |
| C20 | C21 | C22 | C27 | 161.2° | 179.7° |
| C20 | C21 | C23 | C24 | 9.0° | 17.0° |
| C20 | C21 | C23 | H23 | 111.0° | 102.7° |
| C20 | C21 | C23 | H23A | 129.0° | 136.9° |
| C21 | C20 | C26 | C25 | 23.0° | 16.8° |
| C21 | C20 | C26 | H26 | 97.0° | 103.1° |
| C21 | C20 | C26 | H26A | 143.0° | 136.5° |
| C26 | C20 | C21 | C22 | 179.9° | 179.8° |
| C26 | C20 | C21 | C23 | 0.5° | 0.0° |
| C20 | C26 | C25 | C24 | 54.1° | 50.1° |
| C20 | C26 | C25 | H26 | 120.0° | 119.8° |
| C20 | C26 | C25 | H26A | 120.0° | 119.7° |
| C20 | C26 | C25 | H25 | 65.9° | 69.8° |
| C20 | C26 | C25 | H25A | 174.1° | 170.0° |
| C20 | C26 | H26 | H26A | 120.9° | 120.3° |
| C22 | C21 | C23 | C24 | 171.5° | 163.2° |
| C22 | C21 | C23 | H23 | 68.5° | 77.1° |
| C22 | C21 | C23 | H23A | 51.5° | 43.4° |
| C21 | C22 | C27 | O28 | 161.0° | 89.8° |
| C21 | C22 | C27 | N29 | 19.5° | 90.1° |
| C23 | C21 | C22 | C27 | 19.2° | 0.1° |
| C21 | C23 | C24 | H23 | 120.0° | 119.7° |
| C21 | C23 | C24 | H23A | 120.0° | 119.9° |
| C21 | C23 | H23 | H23A | 119.7° | 120.4° |
| C21 | C23 | C24 | C25 | 41.0° | 50.6° |
| C21 | C23 | C24 | H24 | 161.0° | 170.5° |
| C21 | C23 | C24 | H24A | 79.0° | 69.4° |
| C22 | C27 | O28 | N29 | 179.4° | 179.9° |
| C22 | C27 | N29 | HN29 | 179.4° | 0.0° |
| C22 | C27 | N29 | HN2A | 0.6° | 180.0° |
| C24 | C23 | H23 | H23A | 119.6° | 120.3° |
| C23 | C24 | C25 | H24 | 120.0° | 119.9° |
| C23 | C24 | C25 | H24A | 120.0° | 119.9° |
| C23 | C24 | H24 | H24A | 119.1° | 120.1° |
| C23 | C24 | C25 | C26 | 66.9° | 70.4° |
| C23 | C24 | C25 | H25 | 53.1° | 49.5° |
| C23 | C24 | C25 | H25A | 173.1° | 169.7° |
| H23 | C23 | C24 | C25 | 79.0° | 69.2° |
| H23 | C23 | C24 | H24 | 41.0° | 50.8° |
| H23 | C23 | C24 | H24A | 161.0° | 170.9° |
| H23A | C23 | C24 | C25 | 161.0° | 170.4° |
| H23A | C23 | C24 | H24 | 79.0° | 69.6° |
| H23A | C23 | C24 | H24A | 41.0° | 50.5° |
| C25 | C24 | H24 | H24A | 119.0° | 120.2° |
| C24 | C25 | C26 | H25 | 120.0° | 119.8° |
| C24 | C25 | C26 | H25A | 120.0° | 119.9° |
| C24 | C25 | H25 | H25A | 119.7° | 120.2° |
| C24 | C25 | C26 | H26 | 65.9° | 69.7° |
| C24 | C25 | C26 | H26A | 174.0° | 169.8° |
| H24 | C24 | C25 | C26 | 173.1° | 169.7° |
| H24 | C24 | C25 | H25 | 66.9° | 70.4° |
| H24 | C24 | C25 | H25A | 53.1° | 49.8° |
| H24A | C24 | C25 | C26 | 53.1° | 49.5° |
| H24A | C24 | C25 | H25 | 173.1° | 169.4° |
| H24A | C24 | C25 | H25A | 66.9° | 70.4° |
| C26 | C25 | H25 | H25A | 119.8° | 120.3° |
| C25 | C26 | H26 | H26A | 120.9° | 120.4° |
| H25 | C25 | C26 | H26 | 174.1° | 170.5° |
| H25 | C25 | C26 | H26A | 54.1° | 50.0° |
| H25A | C25 | C26 | H26 | 54.1° | 50.2° |
| H25A | C25 | C26 | H26A | 65.9° | 70.3° |
| O28 | C27 | N29 | HN29 | 0.0° | 180.0° |
| O28 | C27 | N29 | HN2A | 180.0° | 0.0° |
| C27 | N29 | HN29 | HN2A | 180.0° | 180.0° |
