B47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.45Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | O4 | doub | 1.22Å | 1.23Å | |
| C3 | N5 | sing | 1.35Å | 1.37Å | |
| N5 | C6 | sing | 1.46Å | 1.47Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C7 | N11 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | C9 | sing | 1.47Å | 1.50Å | Aromatic |
| C9 | N10 | sing | 1.37Å | 1.32Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.76Å | Aromatic |
| C15 | S14 | sing | 1.76Å | 1.75Å | Aromatic |
| N16 | C15 | doub | 1.30Å | 1.31Å | Aromatic |
| C15 | C25 | sing | 1.48Å | 1.49Å | Aromatic |
| C17 | N16 | sing | 1.31Å | 1.33Å | Aromatic |
| N18 | C17 | sing | 1.40Å | 1.42Å | |
| C24 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O22 | C21 | sing | 1.43Å | 1.44Å | |
| C23 | C21 | sing | 1.53Å | 1.55Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
| C25 | C30 | sing | 1.40Å | 1.43Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H1A | 109.5° | 109.4° |
| O2 | C1 | H1B | 109.5° | 109.5° |
| C1 | O2 | C3 | 118.5° | 117.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O2 | C3 | O4 | 120.4° | 120.0° |
| O2 | C3 | N5 | 119.5° | 120.0° |
| O4 | C3 | N5 | 120.2° | 120.0° |
| C3 | N5 | C6 | 121.4° | 120.1° |
| C3 | N5 | HN5 | 119.3° | 120.0° |
| C6 | N5 | HN5 | 119.3° | 120.0° |
| N5 | C6 | C7 | 109.8° | 109.5° |
| N5 | C6 | H6 | 109.4° | 109.4° |
| N5 | C6 | H6A | 109.3° | 109.5° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C7 | C6 | H6A | 109.3° | 109.5° |
| C6 | C7 | C8 | 126.7° | 125.6° |
| C6 | C7 | N11 | 125.5° | 125.6° |
| H6 | C6 | H6A | 109.8° | 109.4° |
| C8 | C7 | N11 | 107.8° | 108.7° |
| C7 | C8 | C9 | 107.8° | 107.7° |
| C7 | C8 | H8 | 126.1° | 126.2° |
| C7 | N11 | N10 | 108.3° | 108.8° |
| C9 | C8 | H8 | 126.1° | 126.1° |
| C8 | C9 | C13 | 129.0° | 126.5° |
| C8 | C9 | N10 | 107.2° | 107.0° |
| C13 | C9 | N10 | 123.8° | 126.4° |
| C9 | C13 | C17 | 130.0° | 126.0° |
| C9 | C13 | S14 | 122.6° | 126.0° |
| C9 | N10 | N11 | 108.9° | 107.7° |
| C9 | N10 | HN10 | 125.5° | 126.2° |
| N11 | N10 | HN10 | 125.6° | 126.1° |
| C17 | C13 | S14 | 107.5° | 108.0° |
| C13 | C17 | N16 | 113.9° | 115.1° |
| C13 | C17 | N18 | 123.9° | 122.5° |
| C13 | S14 | C15 | 91.4° | 90.1° |
| S14 | C15 | N16 | 109.3° | 109.6° |
| S14 | C15 | C25 | 124.2° | 125.2° |
| N16 | C15 | C25 | 126.5° | 125.2° |
| C15 | N16 | C17 | 117.9° | 117.3° |
| C15 | C25 | C26 | 120.9° | 120.2° |
| C15 | C25 | C30 | 119.9° | 120.1° |
| N16 | C17 | N18 | 122.2° | 122.4° |
| C17 | N18 | C24 | 114.0° | 111.0° |
| C17 | N18 | C19 | 113.3° | 111.0° |
| C24 | N18 | C19 | 111.3° | 111.2° |
| N18 | C24 | C23 | 107.9° | 109.5° |
| N18 | C24 | H24 | 110.0° | 109.5° |
| N18 | C24 | H24A | 110.3° | 109.4° |
| N18 | C19 | C20 | 109.4° | 109.5° |
| N18 | C19 | H19 | 109.5° | 109.4° |
| N18 | C19 | H19A | 109.5° | 109.5° |
| C20 | C19 | H19 | 109.5° | 109.5° |
| C20 | C19 | H19A | 109.5° | 109.5° |
| C19 | C20 | C21 | 110.5° | 109.3° |
| C19 | C20 | H20 | 109.1° | 109.5° |
| C19 | C20 | H20A | 108.9° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| C21 | C20 | H20 | 109.1° | 109.5° |
| C21 | C20 | H20A | 108.9° | 109.5° |
| C20 | C21 | O22 | 109.3° | 109.5° |
| C20 | C21 | C23 | 110.6° | 109.2° |
| C20 | C21 | H21 | 108.7° | 109.5° |
| H20 | C20 | H20A | 110.2° | 109.5° |
| O22 | C21 | C23 | 109.1° | 109.6° |
| O22 | C21 | H21 | 110.2° | 109.5° |
| C21 | O22 | HO22 | 109.5° | 114.0° |
| C23 | C21 | H21 | 108.9° | 109.5° |
| C21 | C23 | C24 | 109.1° | 109.3° |
| C21 | C23 | H23 | 109.6° | 109.5° |
| C21 | C23 | H23A | 109.7° | 109.5° |
| C24 | C23 | H23 | 109.6° | 109.5° |
| C24 | C23 | H23A | 109.7° | 109.5° |
| C23 | C24 | H24 | 110.0° | 109.4° |
| C23 | C24 | H24A | 110.3° | 109.5° |
| H23 | C23 | H23A | 109.2° | 109.5° |
| H24 | C24 | H24A | 108.3° | 109.5° |
| C26 | C25 | C30 | 119.2° | 119.7° |
| C25 | C26 | C27 | 119.6° | 119.8° |
| C25 | C26 | H26 | 120.2° | 120.1° |
| C25 | C30 | C29 | 120.6° | 119.8° |
| C25 | C30 | H30 | 119.7° | 120.1° |
| C27 | C26 | H26 | 120.2° | 120.1° |
| C26 | C27 | C28 | 120.7° | 120.2° |
| C26 | C27 | H27 | 119.6° | 119.9° |
| C28 | C27 | H27 | 119.7° | 119.9° |
| C27 | C28 | C29 | 120.1° | 120.3° |
| C27 | C28 | H28 | 120.0° | 119.8° |
| C29 | C28 | H28 | 120.0° | 119.8° |
| C28 | C29 | C30 | 119.9° | 120.1° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C30 | C29 | H29 | 120.1° | 119.9° |
| C29 | C30 | H30 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H1 | H1A | 120.0° | 119.9° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O2 | C3 | O4 | 32.0° | 0.0° |
| C1 | O2 | C3 | N5 | 148.1° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | O2 | C3 | 2.2° | 60.0° |
| H1A | C1 | O2 | C3 | 117.8° | 59.9° |
| H1B | C1 | O2 | C3 | 122.1° | 180.0° |
| O2 | C3 | O4 | N5 | 179.9° | 180.0° |
| O2 | C3 | N5 | C6 | 180.0° | 180.0° |
| O2 | C3 | N5 | HN5 | 0.0° | 0.0° |
| O4 | C3 | N5 | C6 | 0.0° | 0.0° |
| O4 | C3 | N5 | HN5 | 180.0° | 180.0° |
| C3 | N5 | C6 | HN5 | 180.0° | 180.0° |
| C3 | N5 | C6 | C7 | 99.1° | 180.0° |
| C3 | N5 | C6 | H6 | 140.9° | 60.0° |
| C3 | N5 | C6 | H6A | 20.8° | 60.0° |
| N5 | C6 | C7 | H6 | 120.0° | 120.0° |
| N5 | C6 | C7 | H6A | 119.9° | 120.1° |
| N5 | C6 | H6 | H6A | 119.9° | 120.0° |
| N5 | C6 | C7 | C8 | 68.9° | 95.3° |
| N5 | C6 | C7 | N11 | 111.1° | 85.0° |
| HN5 | N5 | C6 | C7 | 80.9° | 0.0° |
| HN5 | N5 | C6 | H6 | 39.1° | 120.0° |
| HN5 | N5 | C6 | H6A | 159.2° | 120.0° |
| C7 | C6 | H6 | H6A | 119.8° | 120.0° |
| C6 | C7 | C8 | N11 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 0.2° | 0.0° |
| C6 | C7 | N11 | N10 | 179.8° | 179.9° |
| H6 | C6 | C7 | C8 | 171.1° | 24.7° |
| H6 | C6 | C7 | N11 | 8.9° | 155.0° |
| H6A | C6 | C7 | C8 | 51.0° | 144.7° |
| H6A | C6 | C7 | N11 | 129.1° | 35.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C13 | 179.9° | 180.0° |
| C7 | C8 | C9 | N10 | 0.2° | 0.0° |
| C8 | C7 | N11 | N10 | 0.1° | 0.4° |
| N11 | C7 | C8 | C9 | 0.2° | 0.2° |
| N11 | C7 | C8 | H8 | 179.9° | 179.8° |
| C7 | N11 | N10 | C9 | 0.0° | 0.4° |
| C7 | N11 | N10 | HN10 | 179.9° | 179.9° |
| C8 | C9 | C13 | N10 | 179.7° | 180.0° |
| C8 | C9 | N10 | N11 | 0.1° | 0.2° |
| C8 | C9 | C13 | C17 | 4.5° | 140.7° |
| C8 | C9 | C13 | S14 | 175.8° | 39.5° |
| C8 | C9 | N10 | HN10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C13 | 0.1° | 0.0° |
| H8 | C8 | C9 | N10 | 179.9° | 180.0° |
| C13 | C9 | N10 | N11 | 179.8° | 179.8° |
| C9 | C13 | C17 | S14 | 179.8° | 179.8° |
| C9 | C13 | S14 | C15 | 179.4° | 180.0° |
| C9 | C13 | C17 | N16 | 179.5° | 179.7° |
| C9 | C13 | C17 | N18 | 0.1° | 0.0° |
| C13 | C9 | N10 | HN10 | 0.2° | 0.0° |
| C9 | N10 | N11 | HN10 | 180.0° | 179.8° |
| N10 | C9 | C13 | C17 | 175.2° | 39.3° |
| N10 | C9 | C13 | S14 | 4.6° | 140.4° |
| C17 | C13 | S14 | C15 | 0.4° | 0.3° |
| C13 | C17 | N16 | C15 | 0.1° | 0.5° |
| C13 | C17 | N16 | N18 | 179.6° | 179.8° |
| C13 | C17 | N18 | C24 | 85.3° | 116.5° |
| C13 | C17 | N18 | C19 | 146.1° | 119.2° |
| C13 | S14 | C15 | N16 | 0.3° | 0.0° |
| C13 | S14 | C15 | C25 | 179.7° | 180.0° |
| S14 | C13 | C17 | N16 | 0.3° | 0.5° |
| S14 | C13 | C17 | N18 | 179.9° | 179.8° |
| S14 | C15 | N16 | C25 | 180.0° | 180.0° |
| S14 | C15 | N16 | C17 | 0.2° | 0.3° |
| S14 | C15 | C25 | C26 | 171.6° | 179.7° |
| S14 | C15 | C25 | C30 | 8.4° | 0.0° |
| C15 | N16 | C17 | N18 | 179.7° | 179.7° |
| N16 | C15 | C25 | C26 | 8.4° | 0.3° |
| N16 | C15 | C25 | C30 | 171.5° | 180.0° |
| C25 | C15 | N16 | C17 | 179.8° | 179.7° |
| C15 | C25 | C26 | C30 | 179.9° | 179.7° |
| C15 | C25 | C26 | C27 | 179.8° | 180.0° |
| C15 | C25 | C26 | H26 | 0.2° | 0.0° |
| C15 | C25 | C30 | C29 | 179.8° | 179.7° |
| C15 | C25 | C30 | H30 | 0.2° | 0.0° |
| N16 | C17 | N18 | C24 | 95.1° | 63.2° |
| N16 | C17 | N18 | C19 | 33.5° | 61.0° |
| C17 | N18 | C24 | C19 | 129.6° | 124.1° |
| C17 | N18 | C19 | C20 | 167.1° | 174.1° |
| C17 | N18 | C19 | H19 | 72.9° | 65.9° |
| C17 | N18 | C19 | H19A | 47.1° | 54.1° |
| C17 | N18 | C24 | C23 | 164.5° | 174.1° |
| C17 | N18 | C24 | H24 | 44.5° | 54.2° |
| C17 | N18 | C24 | H24A | 74.9° | 65.8° |
| C24 | N18 | C19 | C20 | 63.0° | 61.7° |
| C24 | N18 | C19 | H19 | 57.1° | 58.3° |
| C24 | N18 | C19 | H19A | 177.0° | 178.3° |
| N18 | C24 | C23 | C21 | 61.1° | 59.1° |
| N18 | C24 | C23 | H24 | 120.0° | 120.0° |
| N18 | C24 | C23 | H24A | 120.6° | 120.0° |
| N18 | C24 | C23 | H23 | 178.9° | 179.1° |
| N18 | C24 | C23 | H23A | 59.0° | 60.8° |
| N18 | C24 | H24 | H24A | 120.6° | 120.0° |
| N18 | C19 | C20 | H19 | 120.0° | 119.9° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | H19 | H19A | 120.0° | 119.9° |
| N18 | C19 | C20 | C21 | 55.1° | 59.1° |
| N18 | C19 | C20 | H20 | 175.1° | 179.1° |
| N18 | C19 | C20 | H20A | 64.5° | 60.8° |
| C19 | N18 | C24 | C23 | 65.9° | 61.7° |
| C19 | N18 | C24 | H24 | 174.0° | 178.3° |
| C19 | N18 | C24 | H24A | 54.7° | 58.3° |
| C20 | C19 | H19 | H19A | 120.1° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 119.9° |
| C19 | C20 | C21 | H20A | 119.6° | 119.9° |
| C19 | C20 | H20 | H20A | 119.6° | 120.1° |
| C19 | C20 | C21 | O22 | 173.0° | 177.6° |
| C19 | C20 | C21 | C23 | 52.7° | 57.6° |
| C19 | C20 | C21 | H21 | 66.8° | 62.3° |
| H19 | C19 | C20 | C21 | 64.9° | 60.8° |
| H19 | C19 | C20 | H20 | 55.1° | 59.2° |
| H19 | C19 | C20 | H20A | 175.5° | 179.2° |
| H19A | C19 | C20 | C21 | 175.1° | 179.2° |
| H19A | C19 | C20 | H20 | 64.9° | 60.9° |
| H19A | C19 | C20 | H20A | 55.5° | 59.2° |
| C21 | C20 | H20 | H20A | 119.6° | 120.2° |
| C20 | C21 | O22 | C23 | 121.1° | 119.8° |
| C20 | C21 | O22 | H21 | 119.4° | 120.1° |
| C20 | C21 | C23 | H21 | 119.4° | 120.0° |
| C20 | C21 | O22 | HO22 | 22.8° | 180.0° |
| C20 | C21 | C23 | C24 | 55.6° | 57.7° |
| C20 | C21 | C23 | H23 | 175.6° | 177.6° |
| C20 | C21 | C23 | H23A | 64.5° | 62.2° |
| H20 | C20 | C21 | O22 | 67.0° | 62.4° |
| H20 | C20 | C21 | C23 | 172.7° | 177.6° |
| H20 | C20 | C21 | H21 | 53.3° | 57.6° |
| H20A | C20 | C21 | O22 | 53.4° | 57.7° |
| H20A | C20 | C21 | C23 | 66.9° | 62.3° |
| H20A | C20 | C21 | H21 | 173.7° | 177.8° |
| O22 | C21 | C23 | H21 | 120.3° | 120.1° |
| O22 | C21 | C23 | C24 | 176.0° | 177.6° |
| O22 | C21 | C23 | H23 | 64.0° | 62.4° |
| O22 | C21 | C23 | H23A | 55.8° | 57.7° |
| C23 | C21 | O22 | HO22 | 98.3° | 60.3° |
| C21 | C23 | C24 | H23 | 120.0° | 120.0° |
| C21 | C23 | C24 | H23A | 120.1° | 119.9° |
| C21 | C23 | H23 | H23A | 120.1° | 120.1° |
| C21 | C23 | C24 | H24 | 178.8° | 179.1° |
| C21 | C23 | C24 | H24A | 59.5° | 60.9° |
| H21 | C21 | O22 | HO22 | 142.2° | 59.9° |
| H21 | C21 | C23 | C24 | 63.7° | 62.3° |
| H21 | C21 | C23 | H23 | 56.3° | 57.7° |
| H21 | C21 | C23 | H23A | 176.2° | 177.8° |
| C24 | C23 | H23 | H23A | 120.1° | 120.1° |
| C23 | C24 | H24 | H24A | 120.6° | 120.0° |
| H23 | C23 | C24 | H24 | 58.9° | 60.9° |
| H23 | C23 | C24 | H24A | 60.5° | 59.1° |
| H23A | C23 | C24 | H24 | 61.0° | 59.2° |
| H23A | C23 | C24 | H24A | 179.6° | 179.2° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | C30 | C29 | 0.1° | 0.6° |
| C26 | C25 | C30 | H30 | 179.9° | 179.7° |
| C30 | C25 | C26 | C27 | 0.1° | 0.3° |
| C30 | C25 | C26 | H26 | 179.9° | 179.7° |
| C25 | C30 | C29 | C28 | 0.1° | 0.6° |
| C25 | C30 | C29 | H30 | 180.0° | 179.7° |
| C25 | C30 | C29 | H29 | 179.9° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 180.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.3° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| H27 | C27 | C28 | C29 | 179.9° | 180.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | H30 | 179.9° | 179.7° |
| H28 | C28 | C29 | C30 | 179.9° | 179.7° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| H29 | C29 | C30 | H30 | 0.1° | 0.0° |
