5CH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| N9 | C8 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.51Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| O24 | S21 | doub | 1.42Å | 1.45Å | |
| S21 | O23 | doub | 1.42Å | 1.46Å | |
| S21 | C22 | sing | 1.81Å | 1.68Å | |
| S21 | C1 | sing | 1.76Å | 1.62Å | |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.51Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | CL20 | sing | 1.74Å | 1.79Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.48Å | 1.48Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.50Å | |
| C16 | N15 | sing | 1.32Å | 1.37Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N9 | C8 | 121.1° | 121.8° |
| N9 | C10 | C11 | 120.2° | 121.1° |
| N9 | C10 | H10 | 119.9° | 119.4° |
| N9 | C8 | C7 | 120.5° | 120.4° |
| N9 | C8 | C13 | 118.1° | 119.8° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C2 | C1 | C6 | 118.4° | 120.3° |
| C2 | C1 | S21 | 122.3° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 121.3° | 119.8° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 119.3° | 120.1° |
| C5 | C4 | C3 | 118.6° | 119.8° |
| C5 | C4 | C7 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C3 | C4 | C7 | 121.3° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C4 | C7 | C12 | 117.8° | 120.6° |
| C4 | C7 | C8 | 125.9° | 120.6° |
| C5 | C6 | C1 | 121.5° | 120.1° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C6 | C1 | S21 | 119.3° | 119.9° |
| C1 | C6 | H6 | 119.2° | 119.9° |
| O24 | S21 | O23 | 108.6° | 121.0° |
| O24 | S21 | C22 | 110.1° | 110.5° |
| O24 | S21 | C1 | 109.0° | 104.3° |
| O23 | S21 | C22 | 110.2° | 110.5° |
| O23 | S21 | C1 | 111.8° | 104.3° |
| C22 | S21 | C1 | 107.1° | 104.4° |
| S21 | C22 | H22 | 109.5° | 109.5° |
| S21 | C22 | H22A | 109.5° | 109.4° |
| S21 | C22 | H22B | 109.5° | 109.5° |
| C12 | C7 | C8 | 116.3° | 118.9° |
| C7 | C12 | C11 | 119.8° | 118.4° |
| C7 | C12 | H12 | 120.2° | 120.8° |
| C7 | C8 | C13 | 121.3° | 119.8° |
| C12 | C11 | CL20 | 118.2° | 120.3° |
| C12 | C11 | C10 | 122.2° | 119.5° |
| C11 | C12 | H12 | 120.1° | 120.8° |
| CL20 | C11 | C10 | 119.6° | 120.3° |
| C11 | C10 | H10 | 119.9° | 119.4° |
| C8 | C13 | C18 | 121.7° | 120.6° |
| C8 | C13 | C14 | 117.9° | 120.5° |
| C18 | C13 | C14 | 120.4° | 118.9° |
| C13 | C18 | C17 | 118.6° | 118.3° |
| C13 | C18 | H18 | 120.7° | 120.9° |
| C13 | C14 | N15 | 120.2° | 120.6° |
| C13 | C14 | H14 | 119.9° | 119.7° |
| C18 | C17 | C16 | 119.2° | 119.3° |
| C17 | C18 | H18 | 120.7° | 120.8° |
| C18 | C17 | H17 | 120.4° | 120.3° |
| C17 | C16 | C19 | 118.7° | 119.5° |
| C17 | C16 | N15 | 121.2° | 121.0° |
| C16 | C17 | H17 | 120.4° | 120.3° |
| C19 | C16 | N15 | 120.1° | 119.5° |
| C16 | C19 | H19 | 109.5° | 109.5° |
| C16 | C19 | H19A | 109.5° | 109.5° |
| C16 | C19 | H19B | 109.5° | 109.5° |
| C16 | N15 | C14 | 120.4° | 121.9° |
| N15 | C14 | H14 | 119.9° | 119.7° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H19 | C19 | H19B | 109.4° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N9 | C8 | C7 | 0.4° | 0.0° |
| N9 | C10 | C11 | C12 | 0.3° | 0.0° |
| N9 | C10 | C11 | CL20 | 179.3° | 180.0° |
| N9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | N9 | C8 | C13 | 178.5° | 180.0° |
| N9 | C8 | C7 | C4 | 179.9° | 180.0° |
| N9 | C8 | C7 | C12 | 0.4° | 0.0° |
| N9 | C8 | C7 | C13 | 178.0° | 180.0° |
| C8 | N9 | C10 | C11 | 0.4° | 0.0° |
| N9 | C8 | C13 | C18 | 53.1° | 35.0° |
| N9 | C8 | C13 | C14 | 125.3° | 144.7° |
| C8 | N9 | C10 | H10 | 179.6° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | S21 | 178.9° | 179.9° |
| C2 | C1 | S21 | O24 | 139.0° | 26.0° |
| C2 | C1 | S21 | O23 | 19.0° | 153.9° |
| C2 | C1 | S21 | C22 | 101.9° | 90.0° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.3° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.1° |
| C3 | C2 | C1 | S21 | 179.5° | 180.0° |
| C5 | C4 | C3 | C7 | 178.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C7 | C12 | 120.5° | 50.1° |
| C5 | C4 | C7 | C8 | 59.1° | 130.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C7 | C12 | 57.6° | 130.0° |
| C3 | C4 | C7 | C8 | 122.8° | 50.0° |
| C4 | C3 | C2 | H2 | 179.7° | 179.8° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C7 | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | C7 | C12 | C8 | 179.7° | 180.0° |
| C4 | C7 | C12 | C11 | 180.0° | 180.0° |
| C4 | C7 | C8 | C13 | 2.0° | 0.0° |
| C7 | C4 | C5 | H5 | 0.7° | 0.0° |
| C7 | C4 | C3 | H3 | 0.7° | 0.0° |
| C4 | C7 | C12 | H12 | 0.0° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | S21 | 179.6° | 179.9° |
| C6 | C1 | S21 | O24 | 42.1° | 153.9° |
| C6 | C1 | S21 | O23 | 162.2° | 26.0° |
| C6 | C1 | S21 | C22 | 76.9° | 90.1° |
| C6 | C1 | C2 | H2 | 179.4° | 179.8° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| O24 | S21 | O23 | C22 | 120.7° | 131.4° |
| O24 | S21 | O23 | C1 | 120.3° | 116.8° |
| O24 | S21 | C22 | C1 | 118.4° | 111.7° |
| O24 | S21 | C22 | H22 | 119.2° | 51.6° |
| O24 | S21 | C22 | H22A | 0.7° | 171.7° |
| O24 | S21 | C22 | H22B | 120.8° | 68.4° |
| O23 | S21 | C22 | C1 | 121.8° | 111.7° |
| O23 | S21 | C22 | H22 | 121.0° | 171.7° |
| O23 | S21 | C22 | H22A | 119.0° | 51.6° |
| O23 | S21 | C22 | H22B | 1.0° | 68.3° |
| S21 | C22 | H22 | H22A | 120.0° | 120.0° |
| S21 | C22 | H22 | H22B | 120.0° | 120.0° |
| S21 | C22 | H22A | H22B | 120.0° | 119.9° |
| S21 | C1 | C2 | H2 | 0.5° | 0.3° |
| S21 | C1 | C6 | H6 | 0.4° | 0.0° |
| C1 | S21 | C22 | H22 | 0.8° | 60.0° |
| C1 | S21 | C22 | H22A | 119.2° | 60.0° |
| C1 | S21 | C22 | H22B | 120.8° | 180.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | CL20 | 179.3° | 179.9° |
| C7 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C7 | C8 | C13 | 178.3° | 179.9° |
| C8 | C7 | C12 | C11 | 0.3° | 0.1° |
| C7 | C8 | C13 | C18 | 128.9° | 145.0° |
| C7 | C8 | C13 | C14 | 52.7° | 35.3° |
| C8 | C7 | C12 | H12 | 179.7° | 180.0° |
| C12 | C11 | CL20 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| CL20 | C11 | C12 | H12 | 0.7° | 0.0° |
| CL20 | C11 | C10 | H10 | 0.7° | 0.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C8 | C13 | C18 | C14 | 178.4° | 179.7° |
| C8 | C13 | C18 | C17 | 179.9° | 180.0° |
| C8 | C13 | C14 | N15 | 179.8° | 179.7° |
| C8 | C13 | C18 | H18 | 0.1° | 0.0° |
| C8 | C13 | C14 | H14 | 0.2° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.0° | 0.1° |
| C18 | C13 | C14 | N15 | 1.4° | 0.6° |
| C13 | C18 | C17 | H17 | 179.0° | 180.0° |
| C18 | C13 | C14 | H14 | 178.6° | 179.8° |
| C14 | C13 | C18 | C17 | 1.5° | 0.3° |
| C13 | C14 | N15 | C16 | 0.7° | 0.6° |
| C13 | C14 | N15 | H14 | 180.0° | 179.6° |
| C14 | C13 | C18 | H18 | 178.5° | 179.7° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C19 | 179.7° | 180.0° |
| C18 | C17 | C16 | N15 | 0.4° | 0.1° |
| C17 | C16 | C19 | N15 | 179.9° | 179.9° |
| C17 | C16 | N15 | C14 | 0.2° | 0.2° |
| C16 | C17 | C18 | H18 | 179.0° | 180.0° |
| C17 | C16 | C19 | H19 | 111.7° | 89.9° |
| C17 | C16 | C19 | H19A | 8.3° | 150.1° |
| C17 | C16 | C19 | H19B | 128.3° | 30.0° |
| C19 | C16 | N15 | C14 | 179.9° | 179.7° |
| C19 | C16 | C17 | H17 | 0.3° | 0.1° |
| C16 | C19 | H19 | H19A | 120.0° | 120.0° |
| C16 | C19 | H19 | H19B | 120.0° | 120.0° |
| C16 | C19 | H19A | H19B | 120.0° | 120.0° |
| N15 | C16 | C17 | H17 | 179.7° | 180.0° |
| N15 | C16 | C19 | H19 | 68.2° | 90.0° |
| N15 | C16 | C19 | H19A | 171.8° | 30.0° |
| N15 | C16 | C19 | H19B | 51.8° | 150.0° |
| C16 | N15 | C14 | H14 | 179.3° | 179.8° |
| H2 | C2 | C3 | H3 | 0.3° | 0.3° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H18 | C18 | C17 | H17 | 1.0° | 0.1° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
