B56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.22Å | 1.25Å | |
| C8 | C10 | sing | 1.42Å | 1.40Å | |
| N7 | C8 | sing | 1.35Å | 1.35Å | |
| N7 | C5 | sing | 1.36Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C5 | N4 | doub | 1.32Å | 1.36Å | |
| N6 | C5 | sing | 1.37Å | 1.35Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N4 | C3 | sing | 1.33Å | 1.36Å | |
| C10 | C3 | doub | 1.41Å | 1.40Å | |
| C10 | N11 | sing | 1.34Å | 1.35Å | |
| C3 | N1 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C16 | sing | 1.47Å | 1.34Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N11 | C12 | doub | 1.30Å | 1.35Å | |
| C12 | C16 | sing | 1.51Å | 1.40Å | |
| C12 | C13 | sing | 1.46Å | 1.50Å | |
| C13 | O14 | sing | 1.35Å | 1.25Å | |
| O15 | C13 | doub | 1.22Å | 1.25Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C10 | 121.6° | 120.9° |
| O9 | C8 | N7 | 119.5° | 120.9° |
| C10 | C8 | N7 | 118.9° | 118.2° |
| C8 | C10 | C3 | 119.5° | 118.3° |
| C8 | C10 | N11 | 120.9° | 121.5° |
| C8 | N7 | C5 | 121.2° | 120.5° |
| C8 | N7 | HN7 | 119.4° | 119.8° |
| C5 | N7 | HN7 | 119.4° | 119.7° |
| N7 | C5 | N4 | 120.7° | 122.1° |
| N7 | C5 | N6 | 119.1° | 119.0° |
| N4 | C5 | N6 | 120.2° | 118.9° |
| C5 | N4 | C3 | 120.6° | 121.0° |
| C5 | N6 | HN6 | 110.1° | 120.0° |
| C5 | N6 | HN6A | 125.0° | 120.0° |
| HN6 | N6 | HN6A | 125.0° | 120.0° |
| N4 | C3 | C10 | 119.1° | 119.9° |
| N4 | C3 | N1 | 121.2° | 121.7° |
| C3 | C10 | N11 | 119.6° | 120.2° |
| C10 | C3 | N1 | 119.8° | 118.5° |
| C10 | N11 | C12 | 120.2° | 122.0° |
| C3 | N1 | C2 | 120.7° | 121.4° |
| C3 | N1 | C16 | 120.8° | 117.3° |
| C2 | N1 | C16 | 118.4° | 121.3° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| N1 | C2 | H2A | 109.4° | 109.5° |
| N1 | C2 | H2B | 109.4° | 109.5° |
| N1 | C16 | H16 | 106.2° | 109.6° |
| N1 | C16 | C12 | 119.7° | 108.9° |
| N1 | C16 | H9 | 103.8° | 109.6° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H2 | C2 | H2B | 109.5° | 109.4° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H16 | C16 | C12 | 106.2° | 109.5° |
| H16 | C16 | H9 | 117.9° | 109.5° |
| N11 | C12 | C16 | 119.9° | 121.2° |
| N11 | C12 | C13 | 119.8° | 119.4° |
| C16 | C12 | C13 | 120.2° | 119.5° |
| C12 | C16 | H9 | 103.8° | 109.7° |
| C12 | C13 | O14 | 119.4° | 120.0° |
| C12 | C13 | O15 | 119.1° | 120.0° |
| O14 | C13 | O15 | 121.5° | 120.0° |
| C13 | O14 | HO14 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C10 | N7 | 179.8° | 179.8° |
| O9 | C8 | N7 | C5 | 179.9° | 179.9° |
| O9 | C8 | N7 | HN7 | 0.1° | 0.2° |
| O9 | C8 | C10 | C3 | 179.9° | 178.9° |
| O9 | C8 | C10 | N11 | 0.0° | 0.1° |
| C10 | C8 | N7 | C5 | 0.3° | 0.3° |
| C10 | C8 | N7 | HN7 | 179.6° | 179.6° |
| C8 | C10 | C3 | N4 | 0.0° | 1.6° |
| C8 | C10 | C3 | N11 | 179.9° | 179.0° |
| C8 | C10 | C3 | N1 | 180.0° | 178.2° |
| C8 | C10 | N11 | C12 | 180.0° | 169.2° |
| C8 | N7 | C5 | HN7 | 180.0° | 179.9° |
| C8 | N7 | C5 | N4 | 0.4° | 0.6° |
| C8 | N7 | C5 | N6 | 179.9° | 179.5° |
| N7 | C8 | C10 | C3 | 0.1° | 1.3° |
| N7 | C8 | C10 | N11 | 179.8° | 179.7° |
| N7 | C5 | N4 | N6 | 179.8° | 179.9° |
| N7 | C5 | N6 | HN6 | 0.1° | 0.0° |
| N7 | C5 | N6 | HN6A | 179.9° | 180.0° |
| N7 | C5 | N4 | C3 | 0.2° | 0.3° |
| HN7 | N7 | C5 | N4 | 179.6° | 179.5° |
| HN7 | N7 | C5 | N6 | 0.2° | 0.4° |
| N4 | C5 | N6 | HN6 | 179.9° | 179.9° |
| N4 | C5 | N6 | HN6A | 0.1° | 0.0° |
| C5 | N4 | C3 | C10 | 0.0° | 0.7° |
| C5 | N4 | C3 | N1 | 179.9° | 179.0° |
| C5 | N6 | HN6 | HN6A | 180.0° | 180.0° |
| N6 | C5 | N4 | C3 | 180.0° | 179.7° |
| N4 | C3 | C10 | N1 | 179.9° | 179.7° |
| N4 | C3 | C10 | N11 | 179.9° | 179.5° |
| N4 | C3 | N1 | C2 | 0.1° | 27.9° |
| N4 | C3 | N1 | C16 | 179.9° | 152.1° |
| C10 | C3 | N1 | C2 | 179.9° | 151.8° |
| C10 | C3 | N1 | C16 | 0.1° | 28.2° |
| C3 | C10 | N11 | C12 | 0.1° | 11.9° |
| N11 | C10 | C3 | N1 | 0.1° | 0.8° |
| C10 | N11 | C12 | C16 | 0.0° | 3.7° |
| C10 | N11 | C12 | C13 | 179.9° | 177.3° |
| C3 | N1 | C2 | C16 | 179.8° | 180.0° |
| C3 | N1 | C2 | H2 | 48.8° | 0.0° |
| C3 | N1 | C2 | H2A | 168.8° | 120.0° |
| C3 | N1 | C2 | H2B | 71.2° | 120.0° |
| C3 | N1 | C16 | H16 | 119.9° | 159.5° |
| C3 | N1 | C16 | C12 | 0.1° | 39.6° |
| C3 | N1 | C16 | H9 | 115.2° | 80.3° |
| N1 | C2 | H2 | H2A | 120.0° | 120.0° |
| N1 | C2 | H2 | H2B | 120.0° | 120.0° |
| N1 | C2 | H2A | H2B | 120.0° | 120.1° |
| C2 | N1 | C16 | H16 | 59.9° | 20.5° |
| C2 | N1 | C16 | C12 | 179.9° | 140.3° |
| C2 | N1 | C16 | H9 | 65.1° | 99.7° |
| C16 | N1 | C2 | H2 | 131.4° | 180.0° |
| C16 | N1 | C2 | H2A | 11.4° | 60.0° |
| C16 | N1 | C2 | H2B | 108.6° | 60.0° |
| N1 | C16 | H16 | C12 | 128.4° | 119.4° |
| N1 | C16 | H16 | H9 | 115.8° | 120.2° |
| N1 | C16 | C12 | N11 | 0.0° | 28.3° |
| N1 | C16 | C12 | H9 | 115.1° | 119.9° |
| N1 | C16 | C12 | C13 | 179.8° | 152.6° |
| H2 | C2 | H2A | H2B | 120.1° | 120.0° |
| H16 | C16 | C12 | N11 | 119.9° | 148.2° |
| H16 | C16 | C12 | H9 | 125.0° | 120.2° |
| H16 | C16 | C12 | C13 | 60.2° | 32.8° |
| N11 | C12 | C16 | C13 | 179.9° | 179.0° |
| N11 | C12 | C13 | O14 | 179.7° | 0.1° |
| N11 | C12 | C13 | O15 | 0.0° | 180.0° |
| N11 | C12 | C16 | H9 | 115.1° | 91.5° |
| C16 | C12 | C13 | O14 | 0.2° | 179.1° |
| C16 | C12 | C13 | O15 | 179.9° | 0.9° |
| C12 | C13 | O14 | O15 | 179.7° | 180.0° |
| C12 | C13 | O14 | HO14 | 179.7° | 180.0° |
| C13 | C12 | C16 | H9 | 64.8° | 87.5° |
| O15 | C13 | O14 | HO14 | 0.0° | 0.0° |
