C50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.33Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N7 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | sing | 1.34Å | 1.42Å | |
| N3 | C4 | doub | 1.32Å | 1.34Å | |
| C4 | N5 | sing | 1.37Å | 1.36Å | |
| C4 | N8 | sing | 1.37Å | 1.32Å | |
| C6 | N5 | sing | 1.47Å | 1.51Å | |
| N5 | O9 | sing | 1.42Å | 1.40Å | |
| C23 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C22 | sing | 1.53Å | 1.55Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| O9 | C10 | sing | 1.43Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.43Å | 1.43Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | O13 | sing | 1.36Å | 1.37Å | |
| C19 | C14 | doub | 1.39Å | 1.50Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.48Å | Aromatic |
| C15 | CL20 | sing | 1.74Å | 1.77Å | |
| C17 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | CL21 | sing | 1.74Å | 1.76Å | |
| C18 | C17 | doub | 1.38Å | 1.49Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | 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 | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.6° | 120.3° |
| N1 | C2 | N7 | 119.2° | 119.0° |
| N1 | C2 | N3 | 119.2° | 122.0° |
| N1 | C6 | N5 | 114.4° | 108.3° |
| N1 | C6 | C23 | 105.5° | 109.7° |
| N1 | C6 | C22 | 108.8° | 109.7° |
| N7 | C2 | N3 | 121.6° | 119.0° |
| C2 | N7 | HN7 | 120.0° | 120.0° |
| C2 | N7 | HN7A | 120.0° | 120.0° |
| C2 | N3 | C4 | 121.9° | 120.9° |
| N3 | C4 | N5 | 122.5° | 118.5° |
| N3 | C4 | N8 | 117.7° | 120.7° |
| N5 | C4 | N8 | 119.7° | 120.8° |
| C4 | N5 | C6 | 118.6° | 117.7° |
| C4 | N5 | O9 | 123.8° | 121.1° |
| C4 | N8 | HN8 | 120.0° | 120.0° |
| C4 | N8 | HN8A | 120.0° | 120.0° |
| C6 | N5 | O9 | 116.7° | 121.2° |
| N5 | C6 | C23 | 107.5° | 109.7° |
| N5 | C6 | C22 | 112.2° | 109.7° |
| N5 | O9 | C10 | 119.6° | 114.0° |
| C23 | C6 | C22 | 108.0° | 109.7° |
| C6 | C23 | H23 | 109.5° | 109.6° |
| C6 | C23 | H23A | 109.4° | 109.5° |
| C6 | C23 | H23B | 109.4° | 109.5° |
| C6 | C22 | H22 | 109.5° | 109.5° |
| C6 | C22 | H22A | 109.5° | 109.5° |
| C6 | C22 | H22B | 109.5° | 109.5° |
| HN7 | N7 | HN7A | 120.0° | 120.0° |
| HN8 | N8 | HN8A | 120.0° | 120.0° |
| O9 | C10 | C11 | 107.2° | 109.5° |
| O9 | C10 | H10 | 110.3° | 109.5° |
| O9 | C10 | H10A | 110.2° | 109.4° |
| C11 | C10 | H10 | 110.3° | 109.5° |
| C11 | C10 | H10A | 110.3° | 109.5° |
| C10 | C11 | C12 | 114.0° | 109.5° |
| C10 | C11 | H11 | 108.0° | 109.5° |
| C10 | C11 | H11A | 108.0° | 109.5° |
| H10 | C10 | H10A | 108.7° | 109.4° |
| C12 | C11 | H11 | 108.0° | 109.4° |
| C12 | C11 | H11A | 108.0° | 109.5° |
| C11 | C12 | O13 | 105.0° | 109.5° |
| C11 | C12 | H12 | 111.0° | 109.4° |
| C11 | C12 | H12A | 111.0° | 109.5° |
| H11 | C11 | H11A | 110.9° | 109.4° |
| O13 | C12 | H12 | 111.0° | 109.5° |
| O13 | C12 | H12A | 111.0° | 109.4° |
| C12 | O13 | C14 | 122.9° | 117.0° |
| H12 | C12 | H12A | 107.9° | 109.5° |
| O13 | C14 | C19 | 126.9° | 120.0° |
| O13 | C14 | C15 | 113.6° | 120.1° |
| C19 | C14 | C15 | 119.4° | 119.9° |
| C14 | C19 | C18 | 119.3° | 120.0° |
| C14 | C19 | H19 | 120.4° | 120.0° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C14 | C15 | CL20 | 119.3° | 120.1° |
| C16 | C15 | CL20 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | CL21 | 119.7° | 120.0° |
| C17 | C16 | CL21 | 120.3° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| H22 | C22 | H22A | 109.5° | 109.4° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
| H23 | C23 | H23A | 109.4° | 109.4° |
| H23 | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N7 | N3 | 179.4° | 180.0° |
| N1 | C2 | N3 | C4 | 3.8° | 13.0° |
| C2 | N1 | C6 | N5 | 7.7° | 27.0° |
| C2 | N1 | C6 | C23 | 110.3° | 92.8° |
| C2 | N1 | C6 | C22 | 134.0° | 146.7° |
| N1 | C2 | N7 | HN7 | 0.0° | 0.0° |
| N1 | C2 | N7 | HN7A | 180.0° | 179.9° |
| C6 | N1 | C2 | N7 | 178.3° | 177.8° |
| C6 | N1 | C2 | N3 | 1.2° | 2.1° |
| N1 | C6 | N5 | C4 | 10.0° | 40.2° |
| N1 | C6 | N5 | C23 | 116.8° | 119.7° |
| N1 | C6 | N5 | C22 | 124.5° | 119.7° |
| N1 | C6 | N5 | O9 | 179.9° | 139.8° |
| N1 | C6 | C23 | C22 | 116.2° | 120.5° |
| N1 | C6 | C22 | H22 | 180.0° | 60.1° |
| N1 | C6 | C22 | H22A | 60.0° | 180.0° |
| N1 | C6 | C22 | H22B | 60.0° | 60.0° |
| N1 | C6 | C23 | H23 | 180.0° | 60.0° |
| N1 | C6 | C23 | H23A | 60.0° | 180.0° |
| N1 | C6 | C23 | H23B | 60.0° | 60.1° |
| N7 | C2 | N3 | C4 | 176.8° | 167.0° |
| C2 | N7 | HN7 | HN7A | 180.0° | 180.0° |
| C2 | N3 | C4 | N5 | 1.1° | 1.3° |
| C2 | N3 | C4 | N8 | 180.0° | 178.7° |
| N3 | C2 | N7 | HN7 | 179.4° | 180.0° |
| N3 | C2 | N7 | HN7A | 0.6° | 0.0° |
| N3 | C4 | N5 | N8 | 178.8° | 180.0° |
| N3 | C4 | N5 | C6 | 6.0° | 29.4° |
| N3 | C4 | N5 | O9 | 175.2° | 150.6° |
| N3 | C4 | N8 | HN8 | 0.0° | 0.0° |
| N3 | C4 | N8 | HN8A | 180.0° | 180.0° |
| C4 | N5 | C6 | O9 | 169.9° | 180.0° |
| C4 | N5 | C6 | C23 | 106.9° | 79.5° |
| C4 | N5 | C6 | C22 | 134.4° | 159.9° |
| N5 | C4 | N8 | HN8 | 178.9° | 180.0° |
| N5 | C4 | N8 | HN8A | 1.1° | 0.0° |
| C4 | N5 | O9 | C10 | 89.6° | 90.0° |
| N8 | C4 | N5 | C6 | 172.8° | 150.6° |
| N8 | C4 | N5 | O9 | 3.7° | 29.4° |
| C4 | N8 | HN8 | HN8A | 180.0° | 180.0° |
| N5 | C6 | C23 | C22 | 121.3° | 120.6° |
| C6 | N5 | O9 | C10 | 101.0° | 90.0° |
| N5 | C6 | C22 | H22 | 52.5° | 58.8° |
| N5 | C6 | C22 | H22A | 172.5° | 61.2° |
| N5 | C6 | C22 | H22B | 67.5° | 178.9° |
| N5 | C6 | C23 | H23 | 57.5° | 178.8° |
| N5 | C6 | C23 | H23A | 62.5° | 61.1° |
| N5 | C6 | C23 | H23B | 177.5° | 58.8° |
| O9 | N5 | C6 | C23 | 63.0° | 100.5° |
| O9 | N5 | C6 | C22 | 55.6° | 20.1° |
| N5 | O9 | C10 | C11 | 176.4° | 180.0° |
| N5 | O9 | C10 | H10 | 56.4° | 60.0° |
| N5 | O9 | C10 | H10A | 63.6° | 60.0° |
| C23 | C6 | C22 | H22 | 65.9° | 179.4° |
| C23 | C6 | C22 | H22A | 54.1° | 59.5° |
| C23 | C6 | C22 | H22B | 174.1° | 60.5° |
| C6 | C23 | H23 | H23A | 120.0° | 120.1° |
| C6 | C23 | H23 | H23B | 120.0° | 120.1° |
| C6 | C23 | H23A | H23B | 120.0° | 120.0° |
| C6 | C22 | H22 | H22A | 120.0° | 120.0° |
| C6 | C22 | H22 | H22B | 120.0° | 120.1° |
| C6 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | C6 | C23 | H23 | 63.8° | 60.6° |
| C22 | C6 | C23 | H23A | 176.2° | 59.5° |
| C22 | C6 | C23 | H23B | 56.2° | 179.4° |
| O9 | C10 | C11 | H10 | 120.0° | 120.0° |
| O9 | C10 | C11 | H10A | 120.0° | 120.0° |
| O9 | C10 | H10 | H10A | 120.9° | 119.9° |
| O9 | C10 | C11 | C12 | 72.9° | 180.0° |
| O9 | C10 | C11 | H11 | 167.1° | 60.0° |
| O9 | C10 | C11 | H11A | 47.1° | 60.0° |
| C11 | C10 | H10 | H10A | 120.9° | 120.0° |
| 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 | O13 | 59.5° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 60.0° |
| C10 | C11 | C12 | H12A | 60.5° | 60.0° |
| H10 | C10 | C11 | C12 | 47.1° | 60.0° |
| H10 | C10 | C11 | H11 | 72.9° | NaN° |
| H10 | C10 | C11 | H11A | 167.1° | 60.0° |
| H10A | C10 | C11 | C12 | 167.1° | 60.0° |
| H10A | C10 | C11 | H11 | 47.1° | 60.0° |
| H10A | C10 | C11 | H11A | 72.9° | NaN° |
| C12 | C11 | H11 | H11A | 118.1° | 120.0° |
| C11 | C12 | O13 | H12 | 120.0° | 120.0° |
| C11 | C12 | O13 | H12A | 120.0° | 120.1° |
| C11 | C12 | H12 | H12A | 121.8° | 120.0° |
| C11 | C12 | O13 | C14 | 173.6° | 179.9° |
| H11 | C11 | C12 | O13 | 60.5° | 60.0° |
| H11 | C11 | C12 | H12 | 59.5° | 180.0° |
| H11 | C11 | C12 | H12A | 179.5° | 60.0° |
| H11A | C11 | C12 | O13 | 179.5° | 60.0° |
| H11A | C11 | C12 | H12 | 60.5° | 60.0° |
| H11A | C11 | C12 | H12A | 59.5° | 180.0° |
| O13 | C12 | H12 | H12A | 121.8° | 120.0° |
| C12 | O13 | C14 | C19 | 2.6° | 0.2° |
| C12 | O13 | C14 | C15 | 174.5° | 180.0° |
| H12 | C12 | O13 | C14 | 53.6° | 60.0° |
| H12A | C12 | O13 | C14 | 66.3° | 60.0° |
| O13 | C14 | C19 | C15 | 177.0° | 179.8° |
| O13 | C14 | C15 | C16 | 177.1° | 180.0° |
| O13 | C14 | C15 | CL20 | 2.5° | 0.0° |
| O13 | C14 | C19 | C18 | 177.3° | 179.7° |
| O13 | C14 | C19 | H19 | 2.6° | 0.2° |
| C19 | C14 | C15 | C16 | 0.3° | 0.2° |
| C19 | C14 | C15 | CL20 | 179.8° | 179.8° |
| C14 | C19 | C18 | C17 | 0.6° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.5° |
| C14 | C19 | C18 | H18 | 179.4° | 179.7° |
| C14 | C15 | C16 | CL20 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C14 | C15 | C16 | CL21 | 179.4° | 180.0° |
| C15 | C14 | C19 | C18 | 0.4° | 0.5° |
| C15 | C14 | C19 | H19 | 179.6° | 180.0° |
| C15 | C16 | C17 | CL21 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| CL20 | C15 | C16 | C17 | 179.8° | 180.0° |
| CL20 | C15 | C16 | CL21 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| CL21 | C16 | C17 | C18 | 179.7° | 180.0° |
| CL21 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 179.4° | 180.0° |
| H17 | C17 | C18 | C19 | 179.8° | 179.8° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.6° | 0.2° |
| H22 | C22 | H22A | H22B | 119.9° | 120.0° |
| H23 | C23 | H23A | H23B | 120.0° | 119.9° |
