B61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.25Å | |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | C1 | sing | 1.41Å | 1.48Å | |
| C7 | C4 | doub | 1.40Å | 1.47Å | |
| C7 | N6 | sing | 1.33Å | 1.36Å | |
| N6 | C5 | doub | 1.32Å | 1.37Å | |
| C5 | N3 | sing | 1.36Å | 1.35Å | |
| C5 | N8 | sing | 1.37Å | 1.34Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| N9 | C4 | sing | 1.36Å | 1.34Å | |
| C10 | N9 | doub | 1.29Å | 1.36Å | |
| C17 | C10 | sing | 1.51Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C23 | C17 | sing | 1.53Å | 1.53Å | |
| O24 | C23 | sing | 1.43Å | 1.49Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| C25 | C23 | sing | 1.53Å | 1.55Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | C23 | sing | 1.53Å | 1.57Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.51Å | 1.55Å | |
| C11 | N12 | sing | 1.47Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N12 | C7 | sing | 1.38Å | 1.42Å | |
| C13 | N12 | sing | 1.46Å | 1.45Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H171 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N3 | 122.4° | 120.9° |
| O2 | C1 | C4 | 119.5° | 120.8° |
| N3 | C1 | C4 | 118.1° | 118.3° |
| C1 | N3 | C5 | 122.6° | 120.5° |
| C1 | N3 | H16 | 118.7° | 119.7° |
| C1 | C4 | C7 | 117.8° | 118.5° |
| C1 | C4 | N9 | 122.7° | 121.6° |
| C4 | C7 | N6 | 117.2° | 120.0° |
| C7 | C4 | N9 | 119.5° | 120.0° |
| C4 | C7 | N12 | 119.0° | 118.2° |
| C7 | N6 | C5 | 123.0° | 120.9° |
| N6 | C7 | N12 | 123.8° | 121.8° |
| N6 | C5 | N3 | 121.1° | 121.8° |
| N6 | C5 | N8 | 120.8° | 119.1° |
| N3 | C5 | N8 | 118.1° | 119.1° |
| C5 | N3 | H16 | 118.7° | 119.8° |
| C5 | N8 | HN8 | 110.1° | 120.0° |
| C5 | N8 | HN8A | 125.0° | 120.0° |
| HN8 | N8 | HN8A | 125.0° | 119.9° |
| C4 | N9 | C10 | 123.8° | 121.5° |
| N9 | C10 | C17 | 109.2° | 119.3° |
| N9 | C10 | C11 | 123.4° | 121.3° |
| C10 | C17 | H17 | 105.0° | 109.5° |
| C10 | C17 | H17A | 101.7° | 109.5° |
| C10 | C17 | C23 | 123.6° | 109.5° |
| C17 | C10 | C11 | 127.2° | 119.3° |
| H17 | C17 | H17A | 121.4° | 109.5° |
| H17 | C17 | C23 | 105.0° | 109.5° |
| H17A | C17 | C23 | 101.7° | 109.5° |
| C17 | C23 | O24 | 107.7° | 109.5° |
| C17 | C23 | C25 | 104.9° | 109.5° |
| C17 | C23 | C26 | 110.6° | 109.5° |
| C23 | O24 | HO24 | 109.5° | 114.0° |
| O24 | C23 | C25 | 113.3° | 109.5° |
| O24 | C23 | C26 | 109.4° | 109.5° |
| C23 | C25 | H25 | 109.5° | 109.5° |
| C23 | C25 | H25A | 109.4° | 109.4° |
| C23 | C25 | H25B | 109.5° | 109.5° |
| C25 | C23 | C26 | 110.8° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| C23 | C26 | H26 | 109.5° | 109.5° |
| C23 | C26 | H26A | 109.5° | 109.5° |
| C23 | C26 | H26B | 109.4° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| C10 | C11 | N12 | 109.9° | 109.1° |
| C10 | C11 | H11 | 109.3° | 109.6° |
| C10 | C11 | H171 | 109.2° | 109.5° |
| N12 | C11 | H11 | 109.3° | 109.5° |
| C11 | N12 | C7 | 124.3° | 117.3° |
| C11 | N12 | C13 | 121.7° | 121.4° |
| N12 | C11 | H171 | 109.2° | 109.6° |
| H11 | C11 | H171 | 109.8° | 109.6° |
| C7 | N12 | C13 | 114.0° | 121.4° |
| N12 | C13 | H13 | 109.5° | 109.5° |
| N12 | C13 | H13A | 109.5° | 109.5° |
| N12 | C13 | H13B | 109.4° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N3 | C4 | 179.9° | 179.7° |
| O2 | C1 | C4 | C7 | 178.9° | 179.7° |
| O2 | C1 | N3 | C5 | 177.4° | 179.8° |
| O2 | C1 | C4 | N9 | 1.7° | 0.7° |
| O2 | C1 | N3 | H16 | 2.6° | 0.1° |
| N3 | C1 | C4 | C7 | 1.0° | 0.6° |
| C1 | N3 | C5 | N6 | 2.7° | 0.3° |
| C1 | N3 | C5 | H16 | 180.0° | 179.7° |
| C1 | N3 | C5 | N8 | 177.2° | 179.9° |
| N3 | C1 | C4 | N9 | 178.4° | 179.0° |
| C1 | C4 | C7 | N9 | 179.5° | 179.6° |
| C1 | C4 | C7 | N6 | 0.3° | 0.5° |
| C4 | C1 | N3 | C5 | 2.5° | 0.5° |
| C1 | C4 | N9 | C10 | 179.0° | 164.8° |
| C1 | C4 | C7 | N12 | 179.6° | 179.1° |
| C4 | C1 | N3 | H16 | 177.5° | 179.8° |
| C4 | C7 | N6 | N12 | 179.9° | 179.6° |
| C4 | C7 | N6 | C5 | 0.2° | 0.3° |
| C7 | C4 | N9 | C10 | 0.4° | 15.6° |
| C4 | C7 | N12 | C11 | 0.5° | 28.1° |
| C4 | C7 | N12 | C13 | 179.8° | 151.8° |
| C7 | N6 | C5 | N3 | 1.2° | 0.2° |
| C7 | N6 | C5 | N8 | 178.6° | 180.0° |
| N6 | C7 | C4 | N9 | 179.8° | 179.1° |
| N6 | C7 | N12 | C11 | 179.6° | 151.5° |
| N6 | C7 | N12 | C13 | 0.4° | 28.6° |
| N6 | C5 | N3 | N8 | 179.9° | 179.8° |
| N6 | C5 | N8 | HN8 | 0.1° | 0.1° |
| N6 | C5 | N8 | HN8A | 179.9° | 180.0° |
| C5 | N6 | C7 | N12 | 179.6° | 179.3° |
| N6 | C5 | N3 | H16 | 177.3° | 180.0° |
| N3 | C5 | N8 | HN8 | 180.0° | 179.8° |
| N3 | C5 | N8 | HN8A | 0.1° | 0.2° |
| C5 | N8 | HN8 | HN8A | 180.0° | 180.0° |
| N8 | C5 | N3 | H16 | 2.8° | 0.1° |
| C4 | N9 | C10 | C17 | 178.1° | 179.4° |
| C4 | N9 | C10 | C11 | 1.6° | 0.6° |
| N9 | C4 | C7 | N12 | 0.1° | 1.3° |
| N9 | C10 | C17 | C11 | 176.3° | 180.0° |
| N9 | C10 | C17 | H17 | 106.2° | 126.2° |
| N9 | C10 | C17 | H17A | 21.1° | 113.8° |
| N9 | C10 | C17 | C23 | 133.8° | 6.2° |
| N9 | C10 | C11 | N12 | 1.9° | 27.4° |
| N9 | C10 | C11 | H11 | 118.1° | 92.5° |
| N9 | C10 | C11 | H171 | 121.8° | 147.3° |
| C10 | C17 | H17 | H17A | 114.2° | 120.0° |
| C10 | C17 | H17 | C23 | 131.6° | 120.0° |
| C10 | C17 | H17A | C23 | 128.3° | 120.0° |
| C10 | C17 | C23 | O24 | 53.5° | 59.8° |
| C10 | C17 | C23 | C25 | 67.5° | 60.1° |
| C10 | C17 | C23 | C26 | 173.0° | 179.8° |
| C17 | C10 | C11 | N12 | 177.8° | 152.6° |
| C17 | C10 | C11 | H11 | 57.8° | 87.6° |
| C17 | C10 | C11 | H171 | 62.4° | 32.6° |
| H17 | C17 | H17A | C23 | 115.8° | 120.0° |
| H17 | C17 | C23 | O24 | 173.5° | 179.8° |
| H17 | C17 | C23 | C25 | 52.5° | 59.8° |
| H17 | C17 | C23 | C26 | 67.1° | 60.2° |
| H17 | C17 | C10 | C11 | 70.1° | 53.8° |
| H17A | C17 | C23 | O24 | 59.2° | 60.2° |
| H17A | C17 | C23 | C25 | 179.8° | 179.8° |
| H17A | C17 | C23 | C26 | 60.2° | 59.8° |
| H17A | C17 | C10 | C11 | 162.6° | 66.2° |
| C17 | C23 | O24 | C25 | 115.5° | 120.0° |
| C17 | C23 | O24 | C26 | 120.2° | 120.0° |
| C17 | C23 | O24 | HO24 | 10.4° | 180.0° |
| C17 | C23 | C25 | C26 | 119.4° | 120.0° |
| C17 | C23 | C25 | H25 | 5.0° | 60.1° |
| C17 | C23 | C25 | H25A | 115.0° | 180.0° |
| C17 | C23 | C25 | H25B | 125.0° | 60.0° |
| C17 | C23 | C26 | H26 | 168.8° | 64.7° |
| C17 | C23 | C26 | H26A | 48.7° | 175.3° |
| C17 | C23 | C26 | H26B | 71.3° | 55.3° |
| C23 | C17 | C10 | C11 | 49.9° | 173.7° |
| O24 | C23 | C25 | C26 | 123.5° | 120.0° |
| O24 | C23 | C25 | H25 | 112.2° | 180.0° |
| O24 | C23 | C25 | H25A | 127.8° | 60.0° |
| O24 | C23 | C25 | H25B | 7.8° | 60.0° |
| O24 | C23 | C26 | H26 | 72.8° | 55.2° |
| O24 | C23 | C26 | H26A | 167.1° | 64.7° |
| O24 | C23 | C26 | H26B | 47.1° | 175.3° |
| HO24 | O24 | C23 | C25 | 125.9° | 60.0° |
| HO24 | O24 | C23 | C26 | 109.8° | 60.0° |
| C23 | C25 | H25 | H25A | 120.0° | 119.9° |
| C23 | C25 | H25 | H25B | 120.0° | 120.0° |
| C23 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | C23 | C26 | H26 | 52.9° | 175.3° |
| C25 | C23 | C26 | H26A | 67.2° | 55.3° |
| C25 | C23 | C26 | H26B | 172.8° | 64.7° |
| H25 | C25 | H25A | H25B | 120.0° | 120.1° |
| H25 | C25 | C23 | C26 | 124.4° | 60.0° |
| H25A | C25 | C23 | C26 | 4.3° | 60.0° |
| H25B | C25 | C23 | C26 | 115.7° | 180.0° |
| C23 | C26 | H26 | H26A | 120.0° | 120.0° |
| C23 | C26 | H26 | H26B | 120.0° | 120.0° |
| C23 | C26 | H26A | H26B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| C10 | C11 | N12 | H11 | 120.0° | 119.9° |
| C10 | C11 | N12 | H171 | 119.8° | 119.9° |
| C10 | C11 | H11 | H171 | 119.8° | 120.2° |
| C10 | C11 | N12 | C7 | 1.4° | 40.3° |
| C10 | C11 | N12 | C13 | 179.4° | 139.6° |
| N12 | C11 | H11 | H171 | 119.8° | 120.2° |
| C11 | N12 | C7 | C13 | 179.3° | 179.9° |
| C11 | N12 | C13 | H13 | 141.4° | 90.0° |
| C11 | N12 | C13 | H13A | 21.4° | 150.0° |
| C11 | N12 | C13 | H13B | 98.6° | 30.0° |
| H11 | C11 | N12 | C7 | 118.6° | 79.6° |
| H11 | C11 | N12 | C13 | 60.6° | 100.5° |
| C7 | N12 | C13 | H13 | 37.9° | 89.9° |
| C7 | N12 | C13 | H13A | 157.9° | 30.1° |
| C7 | N12 | C13 | H13B | 82.1° | 150.1° |
| C7 | N12 | C11 | H171 | 121.2° | 160.2° |
| N12 | C13 | H13 | H13A | 120.0° | 120.0° |
| N12 | C13 | H13 | H13B | 120.0° | 120.0° |
| N12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | N12 | C11 | H171 | 59.6° | 19.7° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
