RI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N11 | sing | 1.35Å | 1.33Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | sing | 1.39Å | 1.42Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| N5 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | N10 | sing | 1.39Å | 1.36Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | N10 | sing | 1.46Å | 1.58Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | N11 | sing | 1.40Å | 1.42Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| F19 | C13 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| N20 | C14 | sing | 1.40Å | 1.34Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | F18 | sing | 1.35Å | 1.34Å | |
| S21 | N20 | sing | 1.66Å | 1.73Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| O24 | S21 | doub | 1.42Å | 1.46Å | |
| S21 | C22 | sing | 1.81Å | 1.84Å | |
| S21 | O23 | doub | 1.42Å | 1.47Å | |
| C25 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| 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 | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.78Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | O29 | sing | 1.43Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N11 | 123.2° | 120.0° |
| O1 | C2 | N3 | 123.2° | 120.0° |
| N11 | C2 | N3 | 113.6° | 120.0° |
| C2 | N11 | C12 | 127.9° | 120.0° |
| C2 | N11 | HN11 | 116.0° | 120.0° |
| C2 | N3 | C4 | 130.9° | 120.0° |
| C2 | N3 | HN3 | 114.5° | 120.0° |
| C4 | N3 | HN3 | 114.6° | 120.0° |
| N3 | C4 | N5 | 124.5° | 120.5° |
| N3 | C4 | C9 | 115.4° | 120.5° |
| N5 | C4 | C9 | 120.1° | 119.1° |
| C4 | N5 | C6 | 116.8° | 120.8° |
| C4 | C9 | C8 | 119.3° | 118.3° |
| C4 | C9 | H9 | 120.4° | 120.9° |
| N5 | C6 | N7 | 127.0° | 122.0° |
| N5 | C6 | H6 | 116.5° | 119.0° |
| N7 | C6 | H6 | 116.5° | 119.0° |
| C6 | N7 | C8 | 117.4° | 120.8° |
| N7 | C8 | C9 | 119.4° | 119.0° |
| N7 | C8 | N10 | 119.2° | 120.5° |
| C9 | C8 | N10 | 121.4° | 120.5° |
| C8 | C9 | H9 | 120.3° | 120.8° |
| C8 | N10 | C27 | 125.8° | 120.0° |
| C8 | N10 | HN10 | 105.3° | 120.0° |
| C27 | N10 | HN10 | 105.2° | 120.0° |
| N10 | C27 | C28 | 98.1° | 109.5° |
| N10 | C27 | H27 | 112.2° | 109.5° |
| N10 | C27 | H27A | 112.2° | 109.5° |
| C12 | N11 | HN11 | 116.0° | 120.0° |
| N11 | C12 | C13 | 118.1° | 120.1° |
| N11 | C12 | C17 | 122.7° | 120.0° |
| C13 | C12 | C17 | 119.1° | 119.9° |
| C12 | C13 | F19 | 118.7° | 120.1° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C17 | C16 | 120.9° | 120.0° |
| C12 | C17 | F18 | 120.3° | 120.0° |
| F19 | C13 | C14 | 120.7° | 120.1° |
| C13 | C14 | N20 | 119.3° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| N20 | C14 | C15 | 120.9° | 120.0° |
| C14 | N20 | S21 | 128.7° | 120.0° |
| C14 | N20 | HN20 | 104.5° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.1° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.2° |
| C15 | C16 | H16 | 120.3° | 119.9° |
| C17 | C16 | H16 | 120.3° | 119.9° |
| C16 | C17 | F18 | 118.8° | 120.0° |
| S21 | N20 | HN20 | 104.5° | 120.0° |
| N20 | S21 | O24 | 107.0° | 104.3° |
| N20 | S21 | C22 | 105.8° | 104.4° |
| N20 | S21 | O23 | 105.2° | 104.3° |
| O24 | S21 | C22 | 106.7° | 110.5° |
| O24 | S21 | O23 | 120.7° | 121.1° |
| C22 | S21 | O23 | 110.5° | 110.5° |
| S21 | C22 | C25 | 111.3° | 109.5° |
| S21 | C22 | H22 | 109.0° | 109.5° |
| S21 | C22 | H22A | 109.0° | 109.5° |
| C25 | C22 | H22 | 109.0° | 109.4° |
| C25 | C22 | H22A | 109.0° | 109.5° |
| C22 | C25 | C26 | 111.1° | 109.5° |
| C22 | C25 | H25 | 109.0° | 109.4° |
| C22 | C25 | H25A | 109.1° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| C26 | C25 | H25 | 109.1° | 109.5° |
| C26 | C25 | H25A | 109.1° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.4° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| C28 | C27 | H27 | 112.2° | 109.5° |
| C28 | C27 | H27A | 112.2° | 109.5° |
| C27 | C28 | O29 | 97.7° | 109.5° |
| C27 | C28 | H28 | 112.3° | 109.5° |
| C27 | C28 | H28A | 112.3° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| O29 | C28 | H28 | 112.3° | 109.4° |
| O29 | C28 | H28A | 112.3° | 109.5° |
| C28 | O29 | HO29 | 109.5° | 114.0° |
| H28 | C28 | H28A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N11 | N3 | 179.5° | 179.7° |
| O1 | C2 | N3 | C4 | 179.3° | 5.3° |
| O1 | C2 | N3 | HN3 | 0.7° | 174.7° |
| O1 | C2 | N11 | C12 | 1.6° | 5.0° |
| O1 | C2 | N11 | HN11 | 178.4° | 174.9° |
| N11 | C2 | N3 | C4 | 1.2° | 174.4° |
| N11 | C2 | N3 | HN3 | 178.8° | 5.6° |
| C2 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C2 | N11 | C12 | C13 | 60.8° | 47.1° |
| C2 | N11 | C12 | C17 | 120.3° | 133.2° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | N5 | 7.3° | 5.6° |
| C2 | N3 | C4 | C9 | 173.6° | 174.6° |
| N3 | C2 | N11 | C12 | 178.9° | 174.7° |
| N3 | C2 | N11 | HN11 | 1.1° | 5.4° |
| N3 | C4 | N5 | C9 | 179.0° | 179.8° |
| N3 | C4 | N5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C9 | C8 | 179.7° | 179.8° |
| N3 | C4 | C9 | H9 | 0.3° | 0.1° |
| HN3 | N3 | C4 | N5 | 172.7° | 174.4° |
| HN3 | N3 | C4 | C9 | 6.4° | 5.4° |
| C4 | N5 | C6 | N7 | 0.2° | 0.1° |
| C4 | N5 | C6 | H6 | 179.8° | 179.9° |
| N5 | C4 | C9 | C8 | 0.6° | 0.4° |
| N5 | C4 | C9 | H9 | 179.5° | 179.7° |
| C9 | C4 | N5 | C6 | 0.6° | 0.2° |
| C4 | C9 | C8 | N7 | 0.1° | 0.4° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C4 | C9 | C8 | N10 | 179.8° | 179.8° |
| N5 | C6 | N7 | H6 | 180.0° | 179.9° |
| N5 | C6 | N7 | C8 | 0.2° | 0.1° |
| C6 | N7 | C8 | C9 | 0.2° | 0.2° |
| C6 | N7 | C8 | N10 | 179.9° | 180.0° |
| H6 | C6 | N7 | C8 | 179.8° | 179.9° |
| N7 | C8 | C9 | N10 | 179.9° | 179.8° |
| N7 | C8 | C9 | H9 | 179.9° | 179.7° |
| N7 | C8 | N10 | C27 | 137.9° | 180.0° |
| N7 | C8 | N10 | HN10 | 100.0° | 0.1° |
| C9 | C8 | N10 | C27 | 42.2° | 0.2° |
| C9 | C8 | N10 | HN10 | 79.9° | 179.9° |
| N10 | C8 | C9 | H9 | 0.2° | 0.1° |
| C8 | N10 | C27 | HN10 | 122.2° | 179.9° |
| C8 | N10 | C27 | C28 | 117.8° | 180.0° |
| C8 | N10 | C27 | H27 | 124.1° | 60.0° |
| C8 | N10 | C27 | H27A | 0.4° | 60.0° |
| N10 | C27 | C28 | H27 | 118.1° | 120.0° |
| N10 | C27 | C28 | H27A | 118.1° | 120.0° |
| N10 | C27 | H27 | H27A | 125.3° | 120.0° |
| N10 | C27 | C28 | O29 | 120.1° | 65.0° |
| N10 | C27 | C28 | H28 | 121.9° | 175.0° |
| N10 | C27 | C28 | H28A | 2.0° | 55.0° |
| HN10 | N10 | C27 | C28 | 4.4° | 0.1° |
| HN10 | N10 | C27 | H27 | 113.7° | 120.1° |
| HN10 | N10 | C27 | H27A | 122.6° | 119.9° |
| N11 | C12 | C13 | C17 | 178.9° | 179.7° |
| N11 | C12 | C13 | F19 | 1.1° | 0.0° |
| N11 | C12 | C13 | C14 | 179.4° | 180.0° |
| N11 | C12 | C17 | C16 | 179.0° | 179.7° |
| N11 | C12 | C17 | F18 | 1.0° | 0.0° |
| HN11 | N11 | C12 | C13 | 119.2° | 132.8° |
| HN11 | N11 | C12 | C17 | 59.7° | 46.9° |
| C12 | C13 | F19 | C14 | 178.3° | 180.0° |
| C12 | C13 | C14 | N20 | 176.5° | 180.0° |
| C12 | C13 | C14 | C15 | 3.5° | 0.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C17 | F18 | 179.8° | 179.7° |
| C17 | C12 | C13 | F19 | 180.0° | 179.7° |
| C17 | C12 | C13 | C14 | 1.6° | 0.3° |
| C12 | C17 | C16 | C15 | 0.5° | 0.5° |
| C12 | C17 | C16 | F18 | 180.0° | 179.7° |
| C12 | C17 | C16 | H16 | 179.5° | 179.7° |
| F19 | C13 | C14 | N20 | 5.2° | 0.0° |
| F19 | C13 | C14 | C15 | 178.2° | 180.0° |
| C13 | C14 | N20 | C15 | 172.9° | 179.9° |
| C13 | C14 | C15 | C16 | 3.9° | 0.0° |
| C13 | C14 | C15 | H15 | 176.1° | 180.0° |
| C13 | C14 | N20 | S21 | 165.2° | 144.1° |
| C13 | C14 | N20 | HN20 | 72.3° | 35.9° |
| N20 | C14 | C15 | C16 | 176.8° | 180.0° |
| N20 | C14 | C15 | H15 | 3.2° | 0.0° |
| C14 | N20 | S21 | HN20 | 122.5° | 180.0° |
| C14 | N20 | S21 | O24 | 176.2° | 55.8° |
| C14 | N20 | S21 | C22 | 62.6° | 60.2° |
| C14 | N20 | S21 | O23 | 54.4° | 176.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.4° | 0.2° |
| C14 | C15 | C16 | H16 | 177.6° | 180.0° |
| C15 | C14 | N20 | S21 | 7.7° | 35.8° |
| C15 | C14 | N20 | HN20 | 114.8° | 144.2° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | F18 | 179.4° | 179.8° |
| H15 | C15 | C16 | C17 | 177.6° | 179.8° |
| H15 | C15 | C16 | H16 | 2.4° | 0.0° |
| H16 | C16 | C17 | F18 | 0.5° | 0.0° |
| N20 | S21 | O24 | C22 | 113.0° | 111.7° |
| N20 | S21 | O24 | O23 | 120.0° | 116.8° |
| N20 | S21 | C22 | O23 | 113.3° | 111.6° |
| N20 | S21 | C22 | C25 | 88.6° | 180.0° |
| N20 | S21 | C22 | H22 | 31.7° | 60.0° |
| N20 | S21 | C22 | H22A | 151.1° | 60.0° |
| HN20 | N20 | S21 | O24 | 61.3° | 124.2° |
| HN20 | N20 | S21 | C22 | 174.9° | 119.8° |
| HN20 | N20 | S21 | O23 | 68.2° | 3.8° |
| O24 | S21 | C22 | O23 | 132.9° | 136.8° |
| O24 | S21 | C22 | C25 | 25.2° | 68.4° |
| O24 | S21 | C22 | H22 | 145.5° | 51.6° |
| O24 | S21 | C22 | H22A | 95.1° | 171.6° |
| S21 | C22 | C25 | H22 | 120.3° | 120.0° |
| S21 | C22 | C25 | H22A | 120.3° | 120.0° |
| S21 | C22 | H22 | H22A | 119.1° | 120.0° |
| S21 | C22 | C25 | C26 | 119.0° | 180.0° |
| S21 | C22 | C25 | H25 | 120.7° | 60.0° |
| S21 | C22 | C25 | H25A | 1.3° | 60.0° |
| O23 | S21 | C22 | C25 | 158.1° | 68.4° |
| O23 | S21 | C22 | H22 | 81.6° | 171.6° |
| O23 | S21 | C22 | H22A | 37.8° | 51.6° |
| C25 | C22 | H22 | H22A | 119.2° | 120.0° |
| C22 | C25 | C26 | H25 | 120.2° | 120.0° |
| C22 | C25 | C26 | H25A | 120.3° | 120.0° |
| C22 | C25 | H25 | H25A | 119.2° | 120.0° |
| C22 | C25 | C26 | H26 | 180.0° | 179.9° |
| C22 | C25 | C26 | H26A | 60.0° | 60.0° |
| C22 | C25 | C26 | H26B | 60.0° | 59.9° |
| H22 | C22 | C25 | C26 | 1.3° | 60.0° |
| H22 | C22 | C25 | H25 | 119.0° | 180.0° |
| H22 | C22 | C25 | H25A | 121.6° | 60.0° |
| H22A | C22 | C25 | C26 | 120.7° | 59.9° |
| H22A | C22 | C25 | H25 | 0.5° | 60.0° |
| H22A | C22 | C25 | H25A | 119.0° | 180.0° |
| C26 | C25 | H25 | H25A | 119.3° | 120.0° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 59.8° | 60.0° |
| H25 | C25 | C26 | H26A | 179.8° | 180.0° |
| H25 | C25 | C26 | H26B | 60.2° | 60.0° |
| H25A | C25 | C26 | H26 | 59.7° | 60.0° |
| H25A | C25 | C26 | H26A | 60.3° | 60.0° |
| H25A | C25 | C26 | H26B | 179.7° | 180.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| C28 | C27 | H27 | H27A | 125.3° | 120.0° |
| C27 | C28 | O29 | H28 | 118.0° | 120.0° |
| C27 | C28 | O29 | H28A | 118.0° | 120.0° |
| C27 | C28 | H28 | H28A | 125.5° | 120.0° |
| C27 | C28 | O29 | HO29 | 180.0° | 180.0° |
| H27 | C27 | C28 | O29 | 2.0° | 55.0° |
| H27 | C27 | C28 | H28 | 120.0° | 65.0° |
| H27 | C27 | C28 | H28A | 116.1° | 175.0° |
| H27A | C27 | C28 | O29 | 121.8° | 175.0° |
| H27A | C27 | C28 | H28 | 3.8° | 55.0° |
| H27A | C27 | C28 | H28A | 120.1° | 65.0° |
| O29 | C28 | H28 | H28A | 125.5° | 120.0° |
| H28 | C28 | O29 | HO29 | 62.0° | 60.0° |
| H28A | C28 | O29 | HO29 | 62.0° | 60.0° |
