B63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C15 | doub | 1.21Å | 1.27Å | |
| C15 | C12 | sing | 1.47Å | 1.50Å | |
| C15 | O2 | sing | 1.35Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C9 | sing | 1.39Å | 1.34Å | |
| N6 | C2 | sing | 1.46Å | 1.45Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C3 | C1 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C5 | N2 | sing | 1.38Å | 1.34Å | |
| N5 | C5 | sing | 1.33Å | 1.36Å | |
| C8 | N5 | doub | 1.32Å | 1.38Å | |
| N4 | C8 | sing | 1.37Å | 1.35Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.36Å | 1.37Å | |
| N3 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.41Å | 1.49Å | |
| O1 | C7 | doub | 1.22Å | 1.25Å | |
| C6 | C5 | doub | 1.40Å | 1.51Å | |
| C6 | N1 | sing | 1.36Å | 1.36Å | |
| N1 | C3 | doub | 1.29Å | 1.35Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H141 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C15 | C12 | 119.5° | 119.9° |
| O3 | C15 | O2 | 123.5° | 120.1° |
| C12 | C15 | O2 | 117.0° | 120.0° |
| C15 | C12 | C11 | 121.0° | 120.1° |
| C15 | C12 | C13 | 119.0° | 120.1° |
| C15 | O2 | HO2 | 109.5° | 117.0° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C12 | C11 | C10 | 118.9° | 120.0° |
| C11 | C12 | C13 | 120.1° | 119.8° |
| H11 | C11 | C10 | 120.6° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.1° |
| H10 | C10 | C9 | 120.0° | 119.9° |
| C12 | C13 | H13 | 119.3° | 120.1° |
| C12 | C13 | C14 | 121.3° | 119.9° |
| H13 | C13 | C14 | 119.4° | 120.0° |
| C13 | C14 | C9 | 118.6° | 120.1° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| C9 | C14 | H14 | 120.7° | 120.0° |
| C14 | C9 | C10 | 121.2° | 120.2° |
| C14 | C9 | N6 | 116.9° | 119.9° |
| C10 | C9 | N6 | 122.0° | 119.9° |
| C9 | N6 | C2 | 120.3° | 120.0° |
| C9 | N6 | HN6 | 106.0° | 120.0° |
| C2 | N6 | HN6 | 106.0° | 120.0° |
| N6 | C2 | H2 | 108.1° | 109.5° |
| N6 | C2 | H2A | 107.2° | 109.5° |
| N6 | C2 | C1 | 113.5° | 109.5° |
| H2 | C2 | H2A | 112.7° | 109.5° |
| H2 | C2 | C1 | 108.1° | 109.5° |
| H2A | C2 | C1 | 107.2° | 109.5° |
| C2 | C1 | H1 | 110.2° | 109.5° |
| C2 | C1 | H1A | 110.7° | 109.5° |
| C2 | C1 | C3 | 107.2° | 109.5° |
| H1 | C1 | H1A | 107.7° | 109.4° |
| H1 | C1 | C3 | 110.2° | 109.5° |
| H1A | C1 | C3 | 110.7° | 109.5° |
| C1 | C3 | C4 | 120.0° | 119.3° |
| C1 | C3 | N1 | 116.0° | 119.3° |
| C3 | C4 | N2 | 112.6° | 109.0° |
| C4 | C3 | N1 | 124.0° | 121.4° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C3 | C4 | H16 | 107.7° | 109.5° |
| C4 | N2 | C5 | 123.1° | 117.4° |
| N2 | C4 | H4 | 108.4° | 109.6° |
| C4 | N2 | H141 | 105.2° | 121.3° |
| N2 | C4 | H16 | 107.7° | 109.6° |
| N2 | C5 | N5 | 121.9° | 121.7° |
| N2 | C5 | C6 | 119.8° | 118.3° |
| C5 | N2 | H141 | 105.2° | 121.4° |
| C5 | N5 | C8 | 119.3° | 120.9° |
| N5 | C5 | C6 | 118.3° | 120.0° |
| N5 | C8 | N4 | 118.7° | 119.1° |
| N5 | C8 | N3 | 124.7° | 121.8° |
| C8 | N4 | HN4 | 109.4° | 120.0° |
| C8 | N4 | HN4A | 125.3° | 120.0° |
| N4 | C8 | N3 | 116.6° | 119.1° |
| HN4 | N4 | HN4A | 125.3° | 120.0° |
| C8 | N3 | C7 | 122.1° | 120.5° |
| C8 | N3 | H15 | 119.0° | 119.8° |
| N3 | C7 | C6 | 117.1° | 118.3° |
| N3 | C7 | O1 | 120.2° | 120.9° |
| C7 | N3 | H15 | 119.0° | 119.7° |
| C6 | C7 | O1 | 122.7° | 120.8° |
| C7 | C6 | C5 | 118.4° | 118.5° |
| C7 | C6 | N1 | 122.3° | 121.6° |
| C5 | C6 | N1 | 119.3° | 119.9° |
| C6 | N1 | C3 | 121.2° | 121.7° |
| H4 | C4 | H16 | 111.9° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C15 | C12 | O2 | 178.0° | 179.8° |
| O3 | C15 | O2 | HO2 | 0.0° | 0.1° |
| O3 | C15 | C12 | C11 | 179.7° | 0.0° |
| O3 | C15 | C12 | C13 | 0.4° | 179.7° |
| C12 | C15 | O2 | HO2 | 177.9° | 179.7° |
| C15 | C12 | C11 | C13 | 179.9° | 179.8° |
| C15 | C12 | C11 | H11 | 1.2° | 0.0° |
| C15 | C12 | C11 | C10 | 178.8° | 180.0° |
| C15 | C12 | C13 | H13 | 1.0° | 0.0° |
| C15 | C12 | C13 | C14 | 179.0° | 180.0° |
| O2 | C15 | C12 | C11 | 1.8° | 179.7° |
| O2 | C15 | C12 | C13 | 178.3° | 0.5° |
| C12 | C11 | H11 | C10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.3° | 180.0° |
| C11 | C12 | C13 | H13 | 178.9° | 179.8° |
| C11 | C12 | C13 | C14 | 1.1° | 0.2° |
| C12 | C11 | C10 | C9 | 0.7° | 0.1° |
| H11 | C11 | C10 | H10 | 0.7° | 0.1° |
| H11 | C11 | C12 | C13 | 178.7° | 179.7° |
| H11 | C11 | C10 | C9 | 179.3° | 180.0° |
| C11 | C10 | H10 | C9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.3° | 0.2° |
| C11 | C10 | C9 | C14 | 0.1° | 0.3° |
| C11 | C10 | C9 | N6 | 178.9° | 179.9° |
| H10 | C10 | C9 | C14 | 179.9° | 179.8° |
| H10 | C10 | C9 | N6 | 1.0° | 0.0° |
| C12 | C13 | H13 | C14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 0.3° | 0.0° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H13 | C13 | C14 | C9 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.3° | 0.3° |
| C13 | C14 | C9 | N6 | 179.2° | 180.0° |
| C14 | C9 | C10 | N6 | 178.8° | 179.8° |
| C14 | C9 | N6 | C2 | 145.2° | 180.0° |
| C14 | C9 | N6 | HN6 | 25.2° | 0.0° |
| H14 | C14 | C9 | C10 | 179.7° | 179.7° |
| H14 | C14 | C9 | N6 | 0.8° | 0.1° |
| C10 | C9 | N6 | C2 | 35.9° | 0.2° |
| C10 | C9 | N6 | HN6 | 155.9° | 179.7° |
| C9 | N6 | C2 | HN6 | 120.0° | 180.0° |
| C9 | N6 | C2 | H2 | 169.4° | 60.0° |
| C9 | N6 | C2 | H2A | 68.8° | 60.0° |
| C9 | N6 | C2 | C1 | 49.4° | 180.0° |
| N6 | C2 | H2 | H2A | 118.4° | 120.0° |
| N6 | C2 | H2 | C1 | 123.3° | 120.0° |
| N6 | C2 | H2A | C1 | 122.2° | 120.0° |
| N6 | C2 | C1 | H1 | 134.2° | 60.0° |
| N6 | C2 | C1 | H1A | 15.1° | 60.0° |
| N6 | C2 | C1 | C3 | 105.8° | 180.0° |
| HN6 | N6 | C2 | H2 | 49.4° | 120.0° |
| HN6 | N6 | C2 | H2A | 171.2° | 120.0° |
| HN6 | N6 | C2 | C1 | 70.6° | 0.0° |
| H2 | C2 | H2A | C1 | 118.9° | 120.0° |
| H2 | C2 | C1 | H1 | 105.8° | 180.0° |
| H2 | C2 | C1 | H1A | 135.1° | 60.0° |
| H2 | C2 | C1 | C3 | 14.2° | 60.0° |
| H2A | C2 | C1 | H1 | 16.0° | 60.0° |
| H2A | C2 | C1 | H1A | 103.1° | 180.0° |
| H2A | C2 | C1 | C3 | 136.0° | 60.0° |
| C2 | C1 | H1 | H1A | 120.9° | 120.0° |
| C2 | C1 | H1 | C3 | 118.2° | 120.0° |
| C2 | C1 | H1A | C3 | 118.8° | 120.0° |
| C2 | C1 | C3 | C4 | 48.8° | 180.0° |
| C2 | C1 | C3 | N1 | 131.2° | 0.3° |
| H1 | C1 | H1A | C3 | 120.6° | 120.0° |
| H1 | C1 | C3 | C4 | 71.2° | 60.0° |
| H1 | C1 | C3 | N1 | 108.8° | 120.3° |
| H1A | C1 | C3 | C4 | 169.7° | 60.0° |
| H1A | C1 | C3 | N1 | 10.3° | 119.7° |
| C1 | C3 | C4 | N1 | 180.0° | 179.7° |
| C1 | C3 | C4 | N2 | 180.0° | 152.6° |
| C1 | C3 | N1 | C6 | 179.7° | 178.6° |
| C1 | C3 | C4 | H4 | 60.0° | 87.5° |
| C1 | C3 | C4 | H16 | 61.3° | 32.7° |
| C3 | C4 | N2 | H4 | 120.0° | 119.9° |
| C3 | C4 | N2 | H16 | 118.7° | 119.9° |
| C3 | C4 | N2 | C5 | 0.6° | 39.8° |
| C4 | C3 | N1 | C6 | 0.3° | 1.1° |
| C3 | C4 | H4 | H16 | 118.7° | 120.2° |
| C3 | C4 | N2 | H141 | 119.4° | 140.2° |
| C4 | N2 | C5 | H141 | 120.0° | 180.0° |
| C4 | N2 | C5 | N5 | 179.0° | 151.8° |
| C4 | N2 | C5 | C6 | 0.9° | 28.3° |
| N2 | C4 | C3 | N1 | 0.0° | 27.1° |
| N2 | C4 | H4 | H16 | 118.7° | 120.2° |
| N2 | C5 | N5 | C6 | 178.1° | 180.0° |
| N2 | C5 | N5 | C8 | 180.0° | 179.4° |
| N2 | C5 | C6 | C7 | 179.6° | 179.2° |
| N2 | C5 | C6 | N1 | 0.6° | 0.3° |
| C5 | N2 | C4 | H4 | 120.6° | 80.0° |
| C5 | N2 | C4 | H16 | 118.1° | 159.7° |
| C5 | N5 | C8 | N4 | 179.1° | 179.9° |
| C5 | N5 | C8 | N3 | 0.7° | 0.0° |
| N5 | C5 | C6 | C7 | 1.5° | 0.8° |
| N5 | C5 | C6 | N1 | 178.8° | 179.7° |
| N5 | C5 | N2 | H141 | 59.0° | 28.2° |
| N5 | C8 | N4 | N3 | 179.9° | 179.9° |
| N5 | C8 | N4 | HN4 | 180.0° | 0.0° |
| N5 | C8 | N4 | HN4A | 0.0° | 180.0° |
| N5 | C8 | N3 | C7 | 0.9° | 0.3° |
| C8 | N5 | C5 | C6 | 1.8° | 0.6° |
| N5 | C8 | N3 | H15 | 179.1° | 179.7° |
| C8 | N4 | HN4 | HN4A | 180.0° | 179.9° |
| N4 | C8 | N3 | C7 | 179.2° | 179.7° |
| N4 | C8 | N3 | H15 | 0.8° | 0.2° |
| HN4 | N4 | C8 | N3 | 0.1° | 180.0° |
| HN4A | N4 | C8 | N3 | 179.9° | 0.1° |
| C8 | N3 | C7 | H15 | 180.0° | 179.9° |
| C8 | N3 | C7 | C6 | 1.2° | 0.1° |
| C8 | N3 | C7 | O1 | 179.9° | 179.9° |
| N3 | C7 | C6 | O1 | 178.8° | 180.0° |
| N3 | C7 | C6 | C5 | 0.1° | 0.5° |
| N3 | C7 | C6 | N1 | 179.7° | 179.3° |
| C7 | C6 | C5 | N1 | 179.8° | 178.9° |
| C7 | C6 | N1 | C3 | 179.8° | 166.8° |
| C6 | C7 | N3 | H15 | 178.8° | 180.0° |
| O1 | C7 | C6 | C5 | 178.9° | 179.5° |
| O1 | C7 | C6 | N1 | 0.9° | 0.7° |
| O1 | C7 | N3 | H15 | 0.1° | 0.0° |
| C5 | C6 | N1 | C3 | 0.0° | 14.4° |
| C6 | C5 | N2 | H141 | 119.1° | 151.8° |
| N1 | C3 | C4 | H4 | 120.0° | 92.7° |
| N1 | C3 | C4 | H16 | 118.7° | 147.0° |
| H4 | C4 | N2 | H141 | 0.6° | 99.9° |
| H141 | N2 | C4 | H16 | 121.9° | 20.3° |
