2N5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O13 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N14 | sing | 1.40Å | 1.43Å | |
| C3 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.44Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.38Å | Aromatic |
| O7 | C8 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C12 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| C10 | O24 | doub | 1.22Å | 1.23Å | |
| N11 | C25 | sing | 1.47Å | 1.45Å | |
| C12 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| O13 | C15 | sing | 1.43Å | 1.45Å | |
| N14 | S26 | sing | 1.66Å | 1.62Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.48Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| S26 | C27 | sing | 1.81Å | 1.75Å | |
| S26 | O28 | doub | 1.42Å | 1.43Å | |
| S26 | O29 | doub | 1.42Å | 1.43Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| N14 | H33 | sing | 0.97Å | 1.00Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.08Å | 1.08Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.9° | 120.0° |
| C2 | C1 | O13 | 114.9° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.5° |
| C1 | C2 | N14 | 118.7° | 119.7° |
| C4 | C1 | O13 | 123.4° | 120.0° |
| C1 | C4 | C5 | 119.0° | 119.7° |
| C1 | C4 | H31 | 120.5° | 120.2° |
| C1 | O13 | C15 | 123.2° | 117.0° |
| C3 | C2 | N14 | 121.5° | 119.7° |
| C2 | C3 | C6 | 117.4° | 120.0° |
| C2 | C3 | H30 | 121.3° | 120.0° |
| C2 | N14 | S26 | 126.1° | 120.0° |
| C2 | N14 | H33 | 105.2° | 120.0° |
| C3 | C6 | C5 | 123.5° | 119.4° |
| C3 | C6 | O7 | 125.9° | 132.6° |
| C6 | C3 | H30 | 121.3° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.4° |
| C4 | C5 | C9 | 134.9° | 133.9° |
| C5 | C4 | H31 | 120.5° | 120.1° |
| C6 | C5 | C9 | 105.7° | 105.7° |
| C5 | C6 | O7 | 110.5° | 108.0° |
| C5 | C9 | C8 | 106.6° | 105.5° |
| C5 | C9 | C10 | 122.4° | 127.2° |
| C6 | O7 | C8 | 106.4° | 111.5° |
| O7 | C8 | C9 | 110.8° | 109.3° |
| O7 | C8 | C12 | 114.0° | 125.4° |
| C9 | C8 | C12 | 135.2° | 125.4° |
| C8 | C9 | C10 | 130.9° | 127.3° |
| C8 | C12 | C18 | 120.1° | 120.1° |
| C8 | C12 | C22 | 121.3° | 120.2° |
| C9 | C10 | N11 | 118.4° | 120.0° |
| C9 | C10 | O24 | 117.9° | 119.9° |
| N11 | C10 | O24 | 123.8° | 120.1° |
| C10 | N11 | C25 | 122.1° | 120.0° |
| C10 | N11 | H32 | 119.0° | 120.0° |
| C25 | N11 | H32 | 118.9° | 120.0° |
| N11 | C25 | H45 | 109.5° | 109.5° |
| N11 | C25 | H46 | 109.5° | 109.5° |
| N11 | C25 | H47 | 109.5° | 109.4° |
| C18 | C12 | C22 | 118.6° | 119.7° |
| C12 | C18 | C19 | 120.8° | 119.9° |
| C12 | C18 | H41 | 119.6° | 120.1° |
| C12 | C22 | C21 | 120.8° | 119.9° |
| C12 | C22 | H44 | 119.6° | 120.0° |
| O13 | C15 | C16 | 118.6° | 109.5° |
| O13 | C15 | C17 | 103.0° | 109.5° |
| O13 | C15 | H34 | 107.1° | 109.5° |
| N14 | S26 | C27 | 106.7° | 104.5° |
| N14 | S26 | O28 | 107.3° | 104.3° |
| N14 | S26 | O29 | 106.4° | 104.3° |
| S26 | N14 | H33 | 105.2° | 120.0° |
| C16 | C15 | C17 | 114.3° | 109.5° |
| C16 | C15 | H34 | 106.3° | 109.5° |
| C15 | C16 | H35 | 109.5° | 109.5° |
| C15 | C16 | H36 | 109.4° | 109.5° |
| C15 | C16 | H37 | 109.5° | 109.4° |
| C17 | C15 | H34 | 106.8° | 109.5° |
| C15 | C17 | H38 | 109.5° | 109.5° |
| C15 | C17 | H39 | 109.5° | 109.5° |
| C15 | C17 | H40 | 109.5° | 109.5° |
| C18 | C19 | C20 | 118.4° | 120.2° |
| C19 | C18 | H41 | 119.6° | 120.0° |
| C18 | C19 | H42 | 120.7° | 119.9° |
| C19 | C20 | C21 | 123.1° | 120.2° |
| C19 | C20 | F23 | 118.3° | 119.9° |
| C20 | C19 | H42 | 120.8° | 119.9° |
| C21 | C20 | F23 | 118.6° | 119.8° |
| C20 | C21 | C22 | 118.2° | 120.1° |
| C20 | C21 | H43 | 120.9° | 119.9° |
| C22 | C21 | H43 | 120.9° | 120.0° |
| C21 | C22 | H44 | 119.6° | 120.1° |
| C27 | S26 | O28 | 108.3° | 110.6° |
| C27 | S26 | O29 | 108.7° | 110.6° |
| S26 | C27 | H48 | 109.5° | 109.4° |
| S26 | C27 | H49 | 109.5° | 109.5° |
| S26 | C27 | H50 | 109.5° | 109.5° |
| O28 | S26 | O29 | 118.8° | 121.0° |
| H35 | C16 | H36 | 109.5° | 109.5° |
| H35 | C16 | H37 | 109.4° | 109.5° |
| H36 | C16 | H37 | 109.5° | 109.5° |
| H38 | C17 | H39 | 109.5° | 109.4° |
| H38 | C17 | H40 | 109.4° | 109.5° |
| H39 | C17 | H40 | 109.5° | 109.5° |
| H45 | C25 | H46 | 109.5° | 109.5° |
| H45 | C25 | H47 | 109.4° | 109.4° |
| H46 | C25 | H47 | 109.4° | 109.5° |
| H48 | C27 | H49 | 109.5° | 109.5° |
| H48 | C27 | H50 | 109.5° | 109.5° |
| H49 | C27 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | O13 | 169.1° | 179.7° |
| C1 | C2 | C3 | N14 | 178.5° | 180.0° |
| C1 | C2 | C3 | C6 | 0.8° | 0.0° |
| C2 | C1 | C4 | C5 | 1.9° | 0.0° |
| C2 | C1 | O13 | C15 | 129.0° | 174.9° |
| C1 | C2 | N14 | S26 | 123.9° | 144.4° |
| C1 | C2 | C3 | H30 | 179.1° | 180.0° |
| C2 | C1 | C4 | H31 | 178.0° | 180.0° |
| C1 | C2 | N14 | H33 | 113.8° | 35.5° |
| C4 | C1 | C2 | C3 | 0.7° | 0.0° |
| C4 | C1 | C2 | N14 | 179.3° | 180.0° |
| C1 | C4 | C5 | H31 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 1.6° | 0.0° |
| C1 | C4 | C5 | C9 | 174.8° | 179.9° |
| C4 | C1 | O13 | C15 | 61.3° | 5.4° |
| O13 | C1 | C2 | C3 | 169.2° | 179.7° |
| O13 | C1 | C2 | N14 | 9.3° | 0.3° |
| O13 | C1 | C4 | C5 | 167.1° | 179.7° |
| C1 | O13 | C15 | C16 | 3.8° | 85.0° |
| C1 | O13 | C15 | C17 | 123.6° | 155.0° |
| O13 | C1 | C4 | H31 | 12.9° | 0.3° |
| C1 | O13 | C15 | H34 | 123.9° | 35.0° |
| C2 | C3 | C6 | H30 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 1.2° | 0.0° |
| C2 | C3 | C6 | O7 | 175.9° | 179.9° |
| C3 | C2 | N14 | S26 | 54.6° | 35.6° |
| C3 | C2 | N14 | H33 | 67.6° | 144.5° |
| N14 | C2 | C3 | C6 | 177.7° | 180.0° |
| C2 | N14 | S26 | H33 | 122.2° | 179.9° |
| C2 | N14 | S26 | C27 | 83.1° | 59.9° |
| C2 | N14 | S26 | O28 | 160.9° | 176.0° |
| C2 | N14 | S26 | O29 | 32.8° | 56.2° |
| N14 | C2 | C3 | H30 | 2.4° | 0.0° |
| C3 | C6 | C5 | C4 | 0.0° | 0.1° |
| C3 | C6 | C5 | O7 | 177.5° | 180.0° |
| C3 | C6 | C5 | C9 | 177.3° | 180.0° |
| C3 | C6 | O7 | C8 | 176.9° | 180.0° |
| C4 | C5 | C6 | C9 | 177.3° | 179.9° |
| C4 | C5 | C6 | O7 | 177.5° | 179.9° |
| C4 | C5 | C9 | C8 | 176.4° | 179.9° |
| C4 | C5 | C9 | C10 | 3.4° | 0.1° |
| C5 | C6 | O7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C9 | C8 | 0.3° | 0.0° |
| C6 | C5 | C9 | C10 | 179.9° | 179.9° |
| C5 | C6 | C3 | H30 | 178.7° | 180.0° |
| C6 | C5 | C4 | H31 | 178.4° | 180.0° |
| C9 | C5 | C6 | O7 | 0.2° | 0.0° |
| C5 | C9 | C8 | O7 | 0.6° | 0.0° |
| C5 | C9 | C8 | C10 | 179.8° | 180.0° |
| C5 | C9 | C8 | C12 | 179.2° | 179.9° |
| C5 | C9 | C10 | N11 | 125.1° | 90.0° |
| C5 | C9 | C10 | O24 | 53.3° | 90.1° |
| C9 | C5 | C4 | H31 | 5.3° | 0.1° |
| C6 | O7 | C8 | C9 | 0.7° | 0.0° |
| C6 | O7 | C8 | C12 | 179.1° | 179.9° |
| O7 | C6 | C3 | H30 | 4.1° | 0.0° |
| O7 | C8 | C9 | C12 | 179.8° | 180.0° |
| O7 | C8 | C9 | C10 | 179.6° | 180.0° |
| O7 | C8 | C12 | C18 | 26.1° | 0.0° |
| O7 | C8 | C12 | C22 | 152.3° | 179.7° |
| C8 | C9 | C10 | N11 | 55.2° | 90.0° |
| C8 | C9 | C10 | O24 | 126.5° | 90.0° |
| C9 | C8 | C12 | C18 | 154.2° | 180.0° |
| C9 | C8 | C12 | C22 | 27.5° | 0.3° |
| C12 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C12 | C18 | C22 | 178.4° | 179.7° |
| C8 | C12 | C18 | C19 | 177.5° | 180.0° |
| C8 | C12 | C22 | C21 | 177.8° | 179.7° |
| C8 | C12 | C18 | H41 | 2.5° | 0.0° |
| C8 | C12 | C22 | H44 | 2.2° | 0.1° |
| C9 | C10 | N11 | O24 | 178.2° | 179.9° |
| C9 | C10 | N11 | C25 | 178.4° | 180.0° |
| C9 | C10 | N11 | H32 | 1.6° | 0.1° |
| C10 | N11 | C25 | H32 | 180.0° | 179.9° |
| C10 | N11 | C25 | H45 | 180.0° | 180.0° |
| C10 | N11 | C25 | H46 | 60.0° | 60.0° |
| C10 | N11 | C25 | H47 | 60.0° | 60.1° |
| O24 | C10 | N11 | C25 | 3.4° | 0.1° |
| O24 | C10 | N11 | H32 | 176.6° | 180.0° |
| N11 | C25 | H45 | H46 | 120.0° | 120.0° |
| N11 | C25 | H45 | H47 | 120.0° | 119.9° |
| N11 | C25 | H46 | H47 | 120.0° | 120.0° |
| C12 | C18 | C19 | H41 | 180.0° | 180.0° |
| C12 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C12 | C22 | C21 | 0.6° | 0.6° |
| C12 | C18 | C19 | H42 | 179.8° | 180.0° |
| C18 | C12 | C22 | H44 | 179.4° | 179.8° |
| C22 | C12 | C18 | C19 | 0.9° | 0.3° |
| C12 | C22 | C21 | C20 | 0.7° | 0.6° |
| C12 | C22 | C21 | H44 | 180.0° | 179.6° |
| C22 | C12 | C18 | H41 | 179.1° | 179.7° |
| C12 | C22 | C21 | H43 | 179.3° | 179.7° |
| O13 | C15 | C16 | C17 | 121.9° | 120.0° |
| O13 | C15 | C16 | H34 | 120.6° | 120.0° |
| O13 | C15 | C17 | H34 | 112.7° | 120.0° |
| O13 | C15 | C16 | H35 | 180.0° | 60.0° |
| O13 | C15 | C16 | H36 | 60.0° | 180.0° |
| O13 | C15 | C16 | H37 | 60.0° | 60.0° |
| O13 | C15 | C17 | H38 | 180.0° | 60.0° |
| O13 | C15 | C17 | H39 | 60.0° | 180.0° |
| O13 | C15 | C17 | H40 | 60.0° | 60.0° |
| N14 | S26 | C27 | O28 | 115.3° | 111.6° |
| N14 | S26 | C27 | O29 | 114.4° | 111.6° |
| N14 | S26 | O28 | O29 | 120.6° | 116.7° |
| N14 | S26 | C27 | H48 | 180.0° | 60.0° |
| N14 | S26 | C27 | H49 | 60.0° | 180.0° |
| N14 | S26 | C27 | H50 | 60.0° | 60.0° |
| C16 | C15 | C17 | H34 | 117.3° | 120.0° |
| C15 | C16 | H35 | H36 | 120.0° | 120.0° |
| C15 | C16 | H35 | H37 | 120.0° | 120.0° |
| C15 | C16 | H36 | H37 | 120.0° | 120.0° |
| C16 | C15 | C17 | H38 | 50.0° | 180.0° |
| C16 | C15 | C17 | H39 | 70.1° | 60.0° |
| C16 | C15 | C17 | H40 | 170.0° | 60.0° |
| C17 | C15 | C16 | H35 | 58.1° | 60.0° |
| C17 | C15 | C16 | H36 | 178.2° | 60.0° |
| C17 | C15 | C16 | H37 | 61.9° | 180.0° |
| C15 | C17 | H38 | H39 | 120.0° | 120.0° |
| C15 | C17 | H38 | H40 | 120.0° | 120.0° |
| C15 | C17 | H39 | H40 | 120.0° | 120.0° |
| C18 | C19 | C20 | H42 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.6° | 0.0° |
| C18 | C19 | C20 | F23 | 176.3° | 180.0° |
| C19 | C20 | C21 | F23 | 177.9° | 180.0° |
| C19 | C20 | C21 | C22 | 1.9° | 0.3° |
| C20 | C19 | C18 | H41 | 179.8° | 180.0° |
| C19 | C20 | C21 | H43 | 178.2° | 180.0° |
| C20 | C21 | C22 | H43 | 180.0° | 179.7° |
| C21 | C20 | C19 | H42 | 178.4° | 179.9° |
| C20 | C21 | C22 | H44 | 179.3° | 179.7° |
| F23 | C20 | C21 | C22 | 176.1° | 179.7° |
| F23 | C20 | C19 | H42 | 3.7° | 0.0° |
| F23 | C20 | C21 | H43 | 3.9° | 0.0° |
| C27 | S26 | O28 | O29 | 124.6° | 131.5° |
| C27 | S26 | N14 | H33 | 39.1° | 120.1° |
| S26 | C27 | H48 | H49 | 120.0° | 120.0° |
| S26 | C27 | H48 | H50 | 120.0° | 120.0° |
| S26 | C27 | H49 | H50 | 120.0° | 120.0° |
| O28 | S26 | N14 | H33 | 76.8° | 4.0° |
| O28 | S26 | C27 | H48 | 64.7° | 51.6° |
| O28 | S26 | C27 | H49 | 175.3° | 68.4° |
| O28 | S26 | C27 | H50 | 55.3° | 171.6° |
| O29 | S26 | N14 | H33 | 155.0° | 123.8° |
| O29 | S26 | C27 | H48 | 65.6° | 171.7° |
| O29 | S26 | C27 | H49 | 54.4° | 68.4° |
| O29 | S26 | C27 | H50 | 174.4° | 51.6° |
| H32 | N11 | C25 | H45 | 0.0° | 0.1° |
| H32 | N11 | C25 | H46 | 120.0° | 119.9° |
| H32 | N11 | C25 | H47 | 120.0° | 120.0° |
| H34 | C15 | C16 | H35 | 59.5° | NaN° |
| H34 | C15 | C16 | H36 | 60.6° | 60.0° |
| H34 | C15 | C16 | H37 | 179.5° | 60.0° |
| H34 | C15 | C17 | H38 | 67.3° | 60.0° |
| H34 | C15 | C17 | H39 | 172.6° | 60.0° |
| H34 | C15 | C17 | H40 | 52.7° | 180.0° |
| H35 | C16 | H36 | H37 | 120.0° | 120.0° |
| H38 | C17 | H39 | H40 | 119.9° | 120.0° |
| H41 | C18 | C19 | H42 | 0.2° | 0.1° |
| H43 | C21 | C22 | H44 | 0.7° | 0.1° |
| H45 | C25 | H46 | H47 | 119.9° | 120.0° |
| H48 | C27 | H49 | H50 | 120.0° | 120.1° |
