B46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| O28 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | N9 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | sing | 1.37Å | 1.32Å | Aromatic |
| C7 | C11 | sing | 1.47Å | 1.48Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.74Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.74Å | Aromatic |
| N14 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | C22 | sing | 1.48Å | 1.48Å | Aromatic |
| C15 | N14 | sing | 1.31Å | 1.33Å | Aromatic |
| N16 | C15 | sing | 1.40Å | 1.42Å | |
| C21 | N16 | sing | 1.47Å | 1.49Å | |
| N16 | C17 | sing | 1.47Å | 1.49Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C27 | doub | 1.40Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N26 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | O28 | sing | 1.45Å | 1.46Å | |
| C30 | C29 | sing | 1.47Å | 1.47Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | C30 | trip | 1.17Å | 1.17Å | |
| C31 | H31 | sing | 1.05Å | 1.06Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O28 | 120.7° | 120.0° |
| O1 | C2 | N3 | 120.4° | 120.0° |
| O28 | C2 | N3 | 118.9° | 120.0° |
| C2 | O28 | C29 | 118.3° | 117.0° |
| C2 | N3 | C4 | 120.6° | 120.0° |
| C2 | N3 | HN3 | 119.7° | 120.0° |
| C4 | N3 | HN3 | 119.7° | 120.0° |
| N3 | C4 | C5 | 109.9° | 109.5° |
| N3 | C4 | H4 | 109.3° | 109.4° |
| N3 | C4 | H4A | 109.2° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C5 | C4 | H4A | 109.2° | 109.5° |
| C4 | C5 | N9 | 124.9° | 125.7° |
| C4 | C5 | C6 | 126.8° | 125.6° |
| H4 | C4 | H4A | 109.8° | 109.5° |
| N9 | C5 | C6 | 108.4° | 108.7° |
| C5 | N9 | N8 | 108.3° | 108.8° |
| C5 | C6 | C7 | 106.9° | 107.6° |
| C5 | C6 | H6 | 126.6° | 126.1° |
| C7 | C6 | H6 | 126.6° | 126.2° |
| C6 | C7 | N8 | 107.5° | 107.1° |
| C6 | C7 | C11 | 129.6° | 126.5° |
| N8 | C7 | C11 | 122.9° | 126.4° |
| C7 | N8 | N9 | 109.0° | 107.7° |
| C7 | N8 | HN8 | 125.5° | 126.1° |
| C7 | C11 | C15 | 131.0° | 126.0° |
| C7 | C11 | S12 | 121.3° | 126.0° |
| N9 | N8 | HN8 | 125.5° | 126.1° |
| C15 | C11 | S12 | 107.7° | 107.9° |
| C11 | C15 | N14 | 113.7° | 115.1° |
| C11 | C15 | N16 | 124.1° | 122.4° |
| C11 | S12 | C13 | 91.7° | 90.1° |
| S12 | C13 | N14 | 109.4° | 109.6° |
| S12 | C13 | C22 | 123.4° | 125.2° |
| N14 | C13 | C22 | 127.3° | 125.2° |
| C13 | N14 | C15 | 117.5° | 117.3° |
| C13 | C22 | C27 | 120.0° | 120.5° |
| C13 | C22 | C23 | 121.8° | 120.6° |
| N14 | C15 | N16 | 122.2° | 122.5° |
| C15 | N16 | C21 | 113.5° | 111.0° |
| C15 | N16 | C17 | 112.3° | 111.0° |
| C21 | N16 | C17 | 111.8° | 111.2° |
| N16 | C21 | C20 | 108.3° | 109.5° |
| N16 | C21 | H21 | 109.9° | 109.4° |
| N16 | C21 | H21A | 110.2° | 109.5° |
| N16 | C17 | C18 | 110.0° | 109.6° |
| N16 | C17 | H17 | 109.3° | 109.4° |
| N16 | C17 | H17A | 109.2° | 109.5° |
| C18 | C17 | H17 | 109.3° | 109.4° |
| C18 | C17 | H17A | 109.1° | 109.5° |
| C17 | C18 | C19 | 110.1° | 109.2° |
| C17 | C18 | H18 | 109.3° | 109.5° |
| C17 | C18 | H18A | 109.1° | 109.5° |
| H17 | C17 | H17A | 109.9° | 109.4° |
| C19 | C18 | H18 | 109.2° | 109.5° |
| C19 | C18 | H18A | 109.2° | 109.5° |
| C18 | C19 | C20 | 110.9° | 109.2° |
| C18 | C19 | H19 | 109.0° | 109.5° |
| C18 | C19 | H19A | 108.7° | 109.5° |
| H18 | C18 | H18A | 110.0° | 109.5° |
| C20 | C19 | H19 | 109.0° | 109.6° |
| C20 | C19 | H19A | 108.7° | 109.6° |
| C19 | C20 | C21 | 109.4° | 109.3° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.5° | 109.5° |
| H19 | C19 | H19A | 110.6° | 109.4° |
| C21 | C20 | H20 | 109.5° | 109.5° |
| C21 | C20 | H20A | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.9° | 109.5° |
| C20 | C21 | H21A | 110.1° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H21 | C21 | H21A | 108.6° | 109.5° |
| C27 | C22 | C23 | 118.2° | 118.9° |
| C22 | C27 | N26 | 120.5° | 120.5° |
| C22 | C27 | H27 | 119.8° | 119.8° |
| C22 | C23 | C24 | 119.0° | 118.3° |
| C22 | C23 | H23 | 120.5° | 120.8° |
| C24 | C23 | H23 | 120.5° | 120.9° |
| C23 | C24 | C25 | 119.3° | 119.3° |
| C23 | C24 | H24 | 120.4° | 120.3° |
| C25 | C24 | H24 | 120.4° | 120.4° |
| C24 | C25 | N26 | 120.5° | 121.1° |
| C24 | C25 | H25 | 119.8° | 119.5° |
| N26 | C25 | H25 | 119.8° | 119.4° |
| C25 | N26 | C27 | 122.5° | 121.9° |
| N26 | C27 | H27 | 119.8° | 119.8° |
| O28 | C29 | C30 | 109.8° | 109.5° |
| O28 | C29 | H29 | 109.4° | 109.4° |
| O28 | C29 | H29A | 109.3° | 109.5° |
| C30 | C29 | H29 | 109.4° | 109.4° |
| C30 | C29 | H29A | 109.3° | 109.5° |
| C29 | C30 | C31 | 179.9° | 179.9° |
| H29 | C29 | H29A | 109.7° | 109.5° |
| C30 | C31 | H31 | 180.0° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O28 | N3 | 179.9° | 179.7° |
| O1 | C2 | N3 | C4 | 0.1° | 0.1° |
| O1 | C2 | N3 | HN3 | 180.0° | 180.0° |
| O1 | C2 | O28 | C29 | 8.0° | 0.0° |
| O28 | C2 | N3 | C4 | 180.0° | 179.7° |
| O28 | C2 | N3 | HN3 | 0.0° | 0.2° |
| C2 | O28 | C29 | C30 | 104.1° | 180.0° |
| C2 | O28 | C29 | H29 | 135.9° | 60.0° |
| C2 | O28 | C29 | H29A | 15.8° | 60.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 94.6° | 180.0° |
| C2 | N3 | C4 | H4 | 145.4° | 60.0° |
| C2 | N3 | C4 | H4A | 25.2° | 60.0° |
| N3 | C2 | O28 | C29 | 172.1° | 179.7° |
| N3 | C4 | C5 | H4 | 120.0° | 119.9° |
| N3 | C4 | C5 | H4A | 119.8° | 120.1° |
| N3 | C4 | H4 | H4A | 119.8° | 120.0° |
| N3 | C4 | C5 | N9 | 86.9° | 85.1° |
| N3 | C4 | C5 | C6 | 93.3° | 95.2° |
| HN3 | N3 | C4 | C5 | 85.4° | 0.1° |
| HN3 | N3 | C4 | H4 | 34.6° | 120.1° |
| HN3 | N3 | C4 | H4A | 154.8° | 119.9° |
| C5 | C4 | H4 | H4A | 119.8° | 120.0° |
| C4 | C5 | N9 | C6 | 179.9° | 179.7° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 0.1° | 0.0° |
| C4 | C5 | N9 | N8 | 179.9° | 179.9° |
| H4 | C4 | C5 | N9 | 33.1° | 155.0° |
| H4 | C4 | C5 | C6 | 146.7° | 24.7° |
| H4A | C4 | C5 | N9 | 153.3° | 35.0° |
| H4A | C4 | C5 | C6 | 26.5° | 144.7° |
| N9 | C5 | C6 | C7 | 0.0° | 0.2° |
| N9 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | N9 | N8 | C7 | 0.0° | 0.4° |
| C5 | N9 | N8 | HN8 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 0.0° | 0.0° |
| C5 | C6 | C7 | C11 | 180.0° | 180.0° |
| C6 | C5 | N9 | N8 | 0.0° | 0.4° |
| C6 | C7 | N8 | C11 | 180.0° | 180.0° |
| C6 | C7 | N8 | N9 | 0.0° | 0.3° |
| C6 | C7 | C11 | C15 | 13.0° | 145.0° |
| C6 | C7 | C11 | S12 | 167.1° | 34.7° |
| C6 | C7 | N8 | HN8 | 180.0° | 179.9° |
| H6 | C6 | C7 | N8 | 180.0° | 180.0° |
| H6 | C6 | C7 | C11 | 0.0° | 0.0° |
| C7 | N8 | N9 | HN8 | 180.0° | 179.8° |
| N8 | C7 | C11 | C15 | 167.0° | 35.0° |
| N8 | C7 | C11 | S12 | 12.9° | 145.3° |
| C11 | C7 | N8 | N9 | 180.0° | 179.8° |
| C7 | C11 | C15 | S12 | 179.9° | 179.8° |
| C7 | C11 | S12 | C13 | 179.9° | 180.0° |
| C7 | C11 | C15 | N14 | 179.9° | 179.9° |
| C7 | C11 | C15 | N16 | 0.4° | 0.0° |
| C11 | C7 | N8 | HN8 | 0.0° | 0.1° |
| C15 | C11 | S12 | C13 | 0.0° | 0.2° |
| C11 | C15 | N14 | C13 | 0.0° | 0.4° |
| C11 | C15 | N14 | N16 | 179.7° | 179.9° |
| C11 | C15 | N16 | C21 | 84.1° | 55.8° |
| C11 | C15 | N16 | C17 | 147.8° | 180.0° |
| C11 | S12 | C13 | N14 | 0.0° | 0.0° |
| C11 | S12 | C13 | C22 | 179.9° | 180.0° |
| S12 | C11 | C15 | N14 | 0.0° | 0.4° |
| S12 | C11 | C15 | N16 | 179.7° | 179.8° |
| S12 | C13 | N14 | C22 | 179.9° | 180.0° |
| S12 | C13 | N14 | C15 | 0.0° | 0.2° |
| S12 | C13 | C22 | C27 | 15.3° | 180.0° |
| S12 | C13 | C22 | C23 | 164.7° | 0.3° |
| C13 | N14 | C15 | N16 | 179.7° | 179.7° |
| N14 | C13 | C22 | C27 | 164.9° | 0.1° |
| N14 | C13 | C22 | C23 | 15.2° | 179.7° |
| C22 | C13 | N14 | C15 | 179.9° | 179.8° |
| C13 | C22 | C27 | C23 | 180.0° | 179.8° |
| C13 | C22 | C23 | C24 | 179.9° | 179.9° |
| C13 | C22 | C23 | H23 | 0.0° | 0.1° |
| C13 | C22 | C27 | N26 | 179.9° | 179.7° |
| C13 | C22 | C27 | H27 | 0.1° | 0.1° |
| N14 | C15 | N16 | C21 | 96.2° | 124.4° |
| N14 | C15 | N16 | C17 | 31.9° | 0.2° |
| C15 | N16 | C21 | C17 | 128.4° | 124.1° |
| C15 | N16 | C17 | C18 | 169.8° | 174.1° |
| C15 | N16 | C17 | H17 | 49.8° | 54.2° |
| C15 | N16 | C17 | H17A | 70.5° | 65.8° |
| C15 | N16 | C21 | C20 | 168.2° | 174.2° |
| C15 | N16 | C21 | H21 | 71.8° | 65.8° |
| C15 | N16 | C21 | H21A | 47.8° | 54.2° |
| C21 | N16 | C17 | C18 | 61.2° | 61.8° |
| C21 | N16 | C17 | H17 | 178.8° | 178.3° |
| C21 | N16 | C17 | H17A | 58.5° | 58.3° |
| N16 | C21 | C20 | C19 | 60.0° | 59.2° |
| N16 | C21 | C20 | H21 | 120.0° | 120.0° |
| N16 | C21 | C20 | H21A | 120.5° | 120.0° |
| N16 | C21 | C20 | H20 | 60.0° | 60.8° |
| N16 | C21 | C20 | H20A | 179.9° | 179.1° |
| N16 | C21 | H21 | H21A | 120.5° | 120.0° |
| N16 | C17 | C18 | H17 | 120.0° | 120.0° |
| N16 | C17 | C18 | H17A | 119.7° | 120.1° |
| N16 | C17 | H17 | H17A | 119.8° | 120.0° |
| N16 | C17 | C18 | C19 | 55.1° | 59.2° |
| N16 | C17 | C18 | H18 | 64.9° | 60.7° |
| N16 | C17 | C18 | H18A | 174.9° | 179.2° |
| C17 | N16 | C21 | C20 | 63.4° | 61.7° |
| C17 | N16 | C21 | H21 | 56.6° | 58.3° |
| C17 | N16 | C21 | H21A | 176.1° | 178.3° |
| C18 | C17 | H17 | H17A | 119.8° | 119.9° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 119.7° | 119.9° |
| C17 | C18 | H18 | H18A | 119.8° | 120.1° |
| C17 | C18 | C19 | C20 | 53.9° | 57.7° |
| C17 | C18 | C19 | H19 | 173.9° | 177.6° |
| C17 | C18 | C19 | H19A | 65.5° | 62.4° |
| H17 | C17 | C18 | C19 | 175.1° | 179.2° |
| H17 | C17 | C18 | H18 | 55.1° | 59.3° |
| H17 | C17 | C18 | H18A | 65.1° | 60.9° |
| H17A | C17 | C18 | C19 | 64.7° | 60.9° |
| H17A | C17 | C18 | H18 | 175.4° | 179.2° |
| H17A | C17 | C18 | H18A | 55.1° | 59.0° |
| C19 | C18 | H18 | H18A | 119.8° | 120.1° |
| C18 | C19 | C20 | H19 | 120.0° | 119.9° |
| C18 | C19 | C20 | H19A | 119.4° | 120.0° |
| C18 | C19 | H19 | H19A | 119.4° | 120.1° |
| C18 | C19 | C20 | C21 | 56.6° | 57.7° |
| C18 | C19 | C20 | H20 | 63.4° | 62.3° |
| C18 | C19 | C20 | H20A | 176.7° | 177.6° |
| H18 | C18 | C19 | C20 | 66.1° | 62.3° |
| H18 | C18 | C19 | H19 | 53.9° | 57.7° |
| H18 | C18 | C19 | H19A | 174.5° | 177.7° |
| H18A | C18 | C19 | C20 | 173.6° | 177.6° |
| H18A | C18 | C19 | H19 | 66.3° | 62.4° |
| H18A | C18 | C19 | H19A | 54.3° | 57.6° |
| C20 | C19 | H19 | H19A | 119.4° | 120.2° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.1° | 119.9° |
| C19 | C20 | H20 | H20A | 120.1° | 120.1° |
| C19 | C20 | C21 | H21 | 60.0° | 60.8° |
| C19 | C20 | C21 | H21A | 179.5° | 179.2° |
| H19 | C19 | C20 | C21 | 176.6° | 177.6° |
| H19 | C19 | C20 | H20 | 56.6° | 57.6° |
| H19 | C19 | C20 | H20A | 63.3° | 62.5° |
| H19A | C19 | C20 | C21 | 62.8° | 62.3° |
| H19A | C19 | C20 | H20 | 177.3° | 177.7° |
| H19A | C19 | C20 | H20A | 57.3° | 57.7° |
| C21 | C20 | H20 | H20A | 120.0° | 120.1° |
| C20 | C21 | H21 | H21A | 120.5° | 120.0° |
| H20 | C20 | C21 | H21 | 180.0° | 179.2° |
| H20 | C20 | C21 | H21A | 60.5° | 59.2° |
| H20A | C20 | C21 | H21 | 60.1° | 59.1° |
| H20A | C20 | C21 | H21A | 59.5° | 60.9° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C27 | C22 | C23 | H23 | 180.0° | 179.8° |
| C22 | C27 | N26 | C25 | 0.0° | 0.6° |
| C22 | C27 | N26 | H27 | 180.0° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C22 | C27 | N26 | 0.1° | 0.6° |
| C23 | C22 | C27 | H27 | 180.0° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | N26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| H23 | C23 | C24 | C25 | 180.0° | 179.9° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
| C24 | C25 | N26 | H25 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.1° | 0.3° |
| H24 | C24 | C25 | N26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C25 | N26 | C27 | H27 | 180.0° | 179.7° |
| H25 | C25 | N26 | C27 | 179.9° | 179.7° |
| O28 | C29 | C30 | H29 | 120.0° | 119.9° |
| O28 | C29 | C30 | H29A | 119.9° | 120.0° |
| O28 | C29 | H29 | H29A | 119.9° | 120.0° |
| O28 | C29 | C30 | C31 | 111.7° | 126.9° |
| C30 | C29 | H29 | H29A | 119.9° | 120.0° |
| C29 | C30 | C31 | H31 | 147.1° | 179.2° |
| H29 | C29 | C30 | C31 | 128.3° | 113.1° |
| H29A | C29 | C30 | C31 | 8.2° | 6.9° |
