B54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C21 | O22 | sing | 1.35Å | 1.26Å | |
| C21 | O23 | doub | 1.22Å | 1.25Å | |
| C18 | C21 | sing | 1.47Å | 1.49Å | |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O14 | C15 | sing | 1.36Å | 1.38Å | |
| O14 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C11 | N10 | sing | 1.46Å | 1.47Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N10 | C4 | sing | 1.37Å | 1.34Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | doub | 1.47Å | 1.46Å | |
| C4 | N1 | sing | 1.33Å | 1.36Å | |
| C5 | C2 | sing | 1.48Å | 1.44Å | |
| N9 | C5 | sing | 1.32Å | 1.39Å | |
| O24 | N9 | doub | 1.22Å | 1.22Å | |
| C2 | O8 | doub | 1.22Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C1 | N2 | sing | 1.36Å | 1.32Å | |
| C1 | N7 | sing | 1.36Å | 1.37Å | |
| N1 | C1 | doub | 1.32Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HO22 | O22 | C21 | 109.5° | 117.0° |
| O22 | C21 | O23 | 124.9° | 119.9° |
| O22 | C21 | C18 | 116.8° | 120.0° |
| O23 | C21 | C18 | 118.2° | 120.0° |
| C21 | C18 | C19 | 122.3° | 120.1° |
| C21 | C18 | C17 | 115.2° | 120.1° |
| C18 | C19 | H19 | 121.3° | 120.1° |
| C18 | C19 | C20 | 117.4° | 119.8° |
| C19 | C18 | C17 | 122.5° | 119.9° |
| H19 | C19 | C20 | 121.3° | 120.1° |
| C19 | C20 | H20 | 119.7° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.1° |
| H20 | C20 | C15 | 119.8° | 119.9° |
| C18 | C17 | H17 | 119.9° | 120.1° |
| C18 | C17 | C16 | 120.1° | 119.9° |
| H17 | C17 | C16 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.5° | 119.9° |
| C17 | C16 | C15 | 119.0° | 120.1° |
| H16 | C16 | C15 | 120.5° | 120.0° |
| C20 | C15 | C16 | 120.5° | 120.2° |
| C20 | C15 | O14 | 122.7° | 119.9° |
| C16 | C15 | O14 | 116.8° | 119.9° |
| C15 | O14 | C13 | 121.1° | 117.0° |
| O14 | C13 | C12 | 109.0° | 109.5° |
| O14 | C13 | H13 | 109.6° | 109.5° |
| O14 | C13 | H13A | 109.7° | 109.5° |
| C12 | C13 | H13 | 109.6° | 109.4° |
| C12 | C13 | H13A | 109.7° | 109.5° |
| C13 | C12 | C11 | 103.3° | 109.5° |
| C13 | C12 | H12 | 111.6° | 109.5° |
| C13 | C12 | H12A | 112.9° | 109.5° |
| H13 | C13 | H13A | 109.1° | 109.5° |
| C11 | C12 | H12 | 111.6° | 109.5° |
| C11 | C12 | H12A | 112.9° | 109.5° |
| C12 | C11 | N10 | 107.0° | 109.5° |
| C12 | C11 | H11 | 110.3° | 109.5° |
| C12 | C11 | H11A | 110.9° | 109.5° |
| H12 | C12 | H12A | 104.8° | 109.4° |
| N10 | C11 | H11 | 110.3° | 109.5° |
| N10 | C11 | H11A | 110.8° | 109.5° |
| C11 | N10 | C4 | 119.9° | 120.0° |
| C11 | N10 | HN10 | 106.1° | 120.0° |
| H11 | C11 | H11A | 107.6° | 109.5° |
| C4 | N10 | HN10 | 106.1° | 120.0° |
| N10 | C4 | C5 | 119.9° | 120.8° |
| N10 | C4 | N1 | 122.9° | 120.8° |
| C5 | C4 | N1 | 117.2° | 118.5° |
| C4 | C5 | C2 | 116.0° | 117.0° |
| C4 | C5 | N9 | 126.6° | 121.5° |
| C4 | N1 | C1 | 123.9° | 122.2° |
| C2 | C5 | N9 | 117.2° | 121.5° |
| C5 | C2 | O8 | 114.2° | 121.2° |
| C5 | C2 | N2 | 120.2° | 117.7° |
| C5 | N9 | O24 | 122.5° | 120.0° |
| O8 | C2 | N2 | 125.3° | 121.1° |
| C2 | N2 | C1 | 122.8° | 121.0° |
| C2 | N2 | H15 | 118.6° | 119.5° |
| N2 | C1 | N7 | 119.8° | 118.2° |
| N2 | C1 | N1 | 119.5° | 123.6° |
| C1 | N2 | H15 | 118.6° | 119.5° |
| N7 | C1 | N1 | 120.6° | 118.2° |
| C1 | N7 | HN7 | 110.2° | 120.0° |
| C1 | N7 | HN7A | 124.9° | 120.0° |
| HN7 | N7 | HN7A | 124.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HO22 | O22 | C21 | O23 | 0.0° | 0.0° |
| HO22 | O22 | C21 | C18 | 177.4° | 180.0° |
| O22 | C21 | O23 | C18 | 177.4° | 180.0° |
| O22 | C21 | C18 | C19 | 176.4° | 180.0° |
| O22 | C21 | C18 | C17 | 2.1° | 0.2° |
| O23 | C21 | C18 | C19 | 1.2° | 0.0° |
| O23 | C21 | C18 | C17 | 179.6° | 179.7° |
| C21 | C18 | C19 | C17 | 178.3° | 179.8° |
| C21 | C18 | C19 | H19 | 1.6° | 0.0° |
| C21 | C18 | C19 | C20 | 178.4° | 180.0° |
| C21 | C18 | C17 | H17 | 0.6° | 0.0° |
| C21 | C18 | C17 | C16 | 179.4° | 180.0° |
| C18 | C19 | H19 | C20 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C17 | H17 | 179.0° | 179.7° |
| C19 | C18 | C17 | C16 | 1.0° | 0.3° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H19 | C19 | C18 | C17 | 179.9° | 179.8° |
| H19 | C19 | C20 | C15 | 179.8° | 180.0° |
| C19 | C20 | H20 | C15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.2° |
| C19 | C20 | C15 | C16 | 0.3° | 0.2° |
| C19 | C20 | C15 | O14 | 179.2° | 180.0° |
| H20 | C20 | C15 | C16 | 179.7° | 179.8° |
| H20 | C20 | C15 | O14 | 0.7° | 0.0° |
| C18 | C17 | H17 | C16 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 178.5° | 180.0° |
| C18 | C17 | C16 | C15 | 1.5° | 0.0° |
| H17 | C17 | C16 | H16 | 1.4° | 0.0° |
| H17 | C17 | C16 | C15 | 178.6° | 179.9° |
| C17 | C16 | H16 | C15 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 1.1° | 0.2° |
| C17 | C16 | C15 | O14 | 179.9° | 180.0° |
| H16 | C16 | C15 | C20 | 178.9° | 179.8° |
| H16 | C16 | C15 | O14 | 0.1° | 0.1° |
| C20 | C15 | C16 | O14 | 179.0° | 179.8° |
| C20 | C15 | O14 | C13 | 71.8° | 180.0° |
| C16 | C15 | O14 | C13 | 109.2° | 0.2° |
| C15 | O14 | C13 | C12 | 61.1° | 180.0° |
| C15 | O14 | C13 | H13 | 178.9° | 60.0° |
| C15 | O14 | C13 | H13A | 59.1° | 60.0° |
| O14 | C13 | C12 | H13 | 120.0° | 120.0° |
| O14 | C13 | C12 | H13A | 120.2° | 120.0° |
| O14 | C13 | H13 | H13A | 120.2° | 120.0° |
| O14 | C13 | C12 | C11 | 174.7° | 180.0° |
| O14 | C13 | C12 | H12 | 54.8° | 60.0° |
| O14 | C13 | C12 | H12A | 63.0° | 60.0° |
| C12 | C13 | H13 | H13A | 120.2° | 120.0° |
| C13 | C12 | C11 | H12 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12A | 122.2° | 120.0° |
| C13 | C12 | H12 | H12A | 122.5° | 120.0° |
| C13 | C12 | C11 | N10 | 63.5° | 180.0° |
| C13 | C12 | C11 | H11 | 176.5° | 60.0° |
| C13 | C12 | C11 | H11A | 57.4° | 60.0° |
| H13 | C13 | C12 | C11 | 65.2° | 60.0° |
| H13 | C13 | C12 | H12 | 174.8° | 180.0° |
| H13 | C13 | C12 | H12A | 57.0° | 60.0° |
| H13A | C13 | C12 | C11 | 54.6° | 60.0° |
| H13A | C13 | C12 | H12 | 65.4° | 60.0° |
| H13A | C13 | C12 | H12A | 176.8° | 180.0° |
| C11 | C12 | H12 | H12A | 122.5° | 120.0° |
| C12 | C11 | N10 | H11 | 120.0° | 120.0° |
| C12 | C11 | N10 | H11A | 121.0° | 120.0° |
| C12 | C11 | H11 | H11A | 121.0° | 120.0° |
| C12 | C11 | N10 | C4 | 142.2° | 180.0° |
| C12 | C11 | N10 | HN10 | 97.8° | 0.0° |
| H12 | C12 | C11 | N10 | 56.5° | 60.0° |
| H12 | C12 | C11 | H11 | 63.5° | 180.0° |
| H12 | C12 | C11 | H11A | 177.4° | 60.0° |
| H12A | C12 | C11 | N10 | 174.2° | 60.0° |
| H12A | C12 | C11 | H11 | 54.2° | 60.0° |
| H12A | C12 | C11 | H11A | 64.8° | 180.0° |
| N10 | C11 | H11 | H11A | 121.0° | 120.0° |
| C11 | N10 | C4 | HN10 | 120.0° | 180.0° |
| C11 | N10 | C4 | C5 | 174.7° | 174.9° |
| C11 | N10 | C4 | N1 | 3.9° | 5.3° |
| H11 | C11 | N10 | C4 | 22.2° | 60.0° |
| H11 | C11 | N10 | HN10 | 142.2° | 120.0° |
| H11A | C11 | N10 | C4 | 96.8° | 60.0° |
| H11A | C11 | N10 | HN10 | 23.2° | 119.9° |
| N10 | C4 | C5 | N1 | 178.7° | 179.7° |
| N10 | C4 | C5 | C2 | 179.4° | 180.0° |
| N10 | C4 | C5 | N9 | 4.0° | 0.0° |
| N10 | C4 | N1 | C1 | 179.9° | 179.7° |
| HN10 | N10 | C4 | C5 | 65.3° | 5.0° |
| HN10 | N10 | C4 | N1 | 116.1° | 174.7° |
| C4 | C5 | C2 | N9 | 175.8° | 180.0° |
| C4 | C5 | N9 | O24 | 6.1° | 174.8° |
| C4 | C5 | C2 | O8 | 175.8° | 179.9° |
| C4 | C5 | C2 | N2 | 0.7° | 0.0° |
| C5 | C4 | N1 | C1 | 1.3° | 0.5° |
| N1 | C4 | C5 | C2 | 2.0° | 0.2° |
| N1 | C4 | C5 | N9 | 177.3° | 179.7° |
| C4 | N1 | C1 | N2 | 2.2° | 0.6° |
| C4 | N1 | C1 | N7 | 178.6° | 179.7° |
| C2 | C5 | N9 | O24 | 178.6° | 5.2° |
| C5 | C2 | O8 | N2 | 174.7° | 179.9° |
| C5 | C2 | N2 | C1 | 4.4° | 0.1° |
| C5 | C2 | N2 | H15 | 175.5° | 180.0° |
| N9 | C5 | C2 | O8 | 0.1° | 0.0° |
| N9 | C5 | C2 | N2 | 175.1° | 180.0° |
| O8 | C2 | N2 | C1 | 178.9° | 180.0° |
| O8 | C2 | N2 | H15 | 1.1° | 0.1° |
| C2 | N2 | C1 | H15 | 180.0° | 179.9° |
| C2 | N2 | C1 | N7 | 175.6° | 180.0° |
| C2 | N2 | C1 | N1 | 5.2° | 0.4° |
| N2 | C1 | N7 | N1 | 179.2° | 179.7° |
| N2 | C1 | N7 | HN7 | 180.0° | 0.0° |
| N2 | C1 | N7 | HN7A | 0.0° | 180.0° |
| C1 | N7 | HN7 | HN7A | 180.0° | 180.0° |
| N7 | C1 | N2 | H15 | 4.4° | 0.1° |
| N1 | C1 | N7 | HN7 | 0.8° | 179.7° |
| N1 | C1 | N7 | HN7A | 179.2° | 0.3° |
| N1 | C1 | N2 | H15 | 174.8° | 179.7° |
