B2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.48Å | |
| C1 | C10 | sing | 1.51Å | 1.44Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.51Å | 1.44Å | |
| C4 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.75Å | |
| C12 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.43Å | |
| C15 | N16 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | N17 | sing | 1.33Å | 1.35Å | Aromatic |
| N16 | C23 | sing | 1.33Å | 1.35Å | Aromatic |
| N17 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.32Å | |
| C18 | N22 | sing | 1.33Å | 1.34Å | Aromatic |
| N22 | C23 | doub | 1.33Å | 1.31Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.73Å | |
| S24 | C25 | sing | 1.81Å | 1.79Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N19 | HN1A | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C10 | 111.9° | 109.2° |
| C1 | O2 | C3 | 105.5° | 114.4° |
| O2 | C1 | H1 | 108.7° | 109.5° |
| O2 | C1 | H1A | 108.6° | 109.5° |
| C1 | C10 | C9 | 119.8° | 119.1° |
| C1 | C10 | C11 | 120.4° | 121.0° |
| C10 | C1 | H1 | 108.7° | 109.5° |
| C10 | C1 | H1A | 108.7° | 109.5° |
| O2 | C3 | C4 | 114.6° | 109.3° |
| O2 | C3 | H3 | 107.8° | 109.5° |
| O2 | C3 | H3A | 107.8° | 109.6° |
| C3 | C4 | C5 | 123.0° | 121.2° |
| C3 | C4 | C9 | 117.4° | 119.3° |
| C4 | C3 | H3 | 107.8° | 109.5° |
| C4 | C3 | H3A | 107.8° | 109.6° |
| C5 | C4 | C9 | 119.3° | 119.6° |
| C4 | C5 | C6 | 120.2° | 120.7° |
| C4 | C5 | H5 | 119.9° | 119.7° |
| C4 | C9 | C8 | 120.8° | 119.7° |
| C4 | C9 | C10 | 118.7° | 120.3° |
| C5 | C6 | C7 | 120.0° | 121.1° |
| C6 | C5 | H5 | 119.9° | 119.6° |
| C5 | C6 | H6 | 120.0° | 119.4° |
| C6 | C7 | C8 | 121.1° | 119.6° |
| C7 | C6 | H6 | 120.0° | 119.4° |
| C6 | C7 | H7 | 119.5° | 120.1° |
| C7 | C8 | C9 | 118.6° | 119.2° |
| C7 | C8 | C14 | 122.4° | 121.8° |
| C8 | C7 | H7 | 119.5° | 120.2° |
| C9 | C8 | C14 | 119.0° | 119.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C14 | C12 | 118.9° | 119.2° |
| C8 | C14 | C15 | 121.6° | 120.4° |
| C9 | C10 | C11 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.2° | 121.0° |
| C10 | C11 | H11 | 119.9° | 119.5° |
| C11 | C12 | CL13 | 115.8° | 119.6° |
| C11 | C12 | C14 | 121.5° | 120.9° |
| C12 | C11 | H11 | 119.9° | 119.5° |
| CL13 | C12 | C14 | 122.6° | 119.5° |
| C12 | C14 | C15 | 119.4° | 120.4° |
| C14 | C15 | N16 | 120.4° | 120.0° |
| C14 | C15 | N17 | 121.0° | 120.1° |
| N16 | C15 | N17 | 118.5° | 120.0° |
| C15 | N16 | C23 | 118.3° | 120.0° |
| C15 | N17 | C18 | 121.1° | 120.0° |
| N16 | C23 | N22 | 123.8° | 120.0° |
| N16 | C23 | S24 | 119.4° | 120.0° |
| N17 | C18 | N19 | 118.9° | 120.0° |
| N17 | C18 | N22 | 120.2° | 120.0° |
| N19 | C18 | N22 | 120.9° | 120.0° |
| C18 | N19 | HN19 | 109.5° | 120.0° |
| C18 | N19 | HN1A | 109.4° | 120.0° |
| C18 | N22 | C23 | 117.8° | 120.1° |
| N22 | C23 | S24 | 116.4° | 120.0° |
| C23 | S24 | C25 | 103.5° | 100.0° |
| S24 | C25 | H25 | 109.5° | 109.5° |
| S24 | C25 | H25A | 109.5° | 109.4° |
| S24 | C25 | H25B | 109.4° | 109.5° |
| H1 | C1 | H1A | 110.3° | 109.5° |
| H3 | C3 | H3A | 111.1° | 109.5° |
| HN19 | N19 | HN1A | 109.5° | 120.0° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C10 | H1 | 120.0° | 119.9° |
| O2 | C1 | C10 | H1A | 120.0° | 120.0° |
| C1 | O2 | C3 | C4 | 60.5° | 58.7° |
| O2 | C1 | C10 | C9 | 29.8° | 27.8° |
| O2 | C1 | C10 | C11 | 147.3° | 152.2° |
| O2 | C1 | H1 | H1A | 119.0° | 120.2° |
| C1 | O2 | C3 | H3 | 179.5° | 178.6° |
| C1 | O2 | C3 | H3A | 59.5° | 61.3° |
| C10 | C1 | O2 | C3 | 59.3° | 58.8° |
| C1 | C10 | C9 | C4 | 2.8° | 0.2° |
| C1 | C10 | C9 | C8 | 177.9° | 179.9° |
| C1 | C10 | C9 | C11 | 177.2° | 180.0° |
| C1 | C10 | C11 | C12 | 178.8° | 180.0° |
| C10 | C1 | H1 | H1A | 119.0° | 120.1° |
| C1 | C10 | C11 | H11 | 1.2° | 0.1° |
| O2 | C3 | C4 | H3 | 120.0° | 119.9° |
| O2 | C3 | C4 | H3A | 120.0° | 120.0° |
| O2 | C3 | C4 | C5 | 144.4° | 152.5° |
| O2 | C3 | C4 | C9 | 30.2° | 27.6° |
| C3 | O2 | C1 | H1 | 60.7° | 61.1° |
| C3 | O2 | C1 | H1A | 179.3° | 178.7° |
| O2 | C3 | H3 | H3A | 117.9° | 120.1° |
| C3 | C4 | C5 | C9 | 174.6° | 180.0° |
| C3 | C4 | C5 | C6 | 175.8° | 179.9° |
| C3 | C4 | C9 | C8 | 177.4° | 180.0° |
| C3 | C4 | C9 | C10 | 3.3° | 0.1° |
| C4 | C3 | H3 | H3A | 117.8° | 120.1° |
| C3 | C4 | C5 | H5 | 4.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C9 | C8 | 2.5° | 0.0° |
| C5 | C4 | C9 | C10 | 178.2° | 180.0° |
| C5 | C4 | C3 | H3 | 24.4° | 32.6° |
| C5 | C4 | C3 | H3A | 95.6° | 87.5° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | C9 | C8 | C7 | 2.6° | 0.1° |
| C4 | C9 | C8 | C10 | 179.3° | 180.0° |
| C4 | C9 | C8 | C14 | 179.9° | 179.8° |
| C4 | C9 | C10 | C11 | 180.0° | 179.8° |
| C9 | C4 | C3 | H3 | 150.3° | 147.5° |
| C9 | C4 | C3 | H3A | 89.8° | 92.4° |
| C9 | C4 | C5 | H5 | 178.8° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C6 | C7 | C8 | C14 | 178.8° | 179.9° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C14 | 177.6° | 179.9° |
| C7 | C8 | C9 | C10 | 178.1° | 180.0° |
| C7 | C8 | C14 | C12 | 178.8° | 179.9° |
| C7 | C8 | C14 | C15 | 3.6° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | C14 | C12 | 1.3° | 0.0° |
| C9 | C8 | C14 | C15 | 178.9° | 180.0° |
| C9 | C8 | C7 | H7 | 178.7° | 179.9° |
| C14 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C14 | C12 | C11 | 2.3° | 0.1° |
| C8 | C14 | C12 | CL13 | 175.6° | 180.0° |
| C8 | C14 | C12 | C15 | 177.6° | 180.0° |
| C8 | C14 | C15 | N16 | 57.3° | 131.2° |
| C8 | C14 | C15 | N17 | 124.7° | 49.1° |
| C14 | C8 | C7 | H7 | 1.2° | 0.2° |
| C9 | C10 | C11 | C12 | 1.6° | 0.0° |
| C9 | C10 | C1 | H1 | 90.2° | 92.2° |
| C9 | C10 | C1 | H1A | 149.8° | 147.7° |
| C9 | C10 | C11 | H11 | 178.3° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL13 | 175.6° | 180.0° |
| C10 | C11 | C12 | C14 | 2.5° | 0.1° |
| C11 | C10 | C1 | H1 | 92.7° | 87.8° |
| C11 | C10 | C1 | H1A | 27.4° | 32.3° |
| C11 | C12 | CL13 | C14 | 178.0° | 180.0° |
| C11 | C12 | C14 | C15 | 179.9° | 179.9° |
| CL13 | C12 | C14 | C15 | 2.0° | 0.0° |
| CL13 | C12 | C11 | H11 | 4.4° | 0.0° |
| C12 | C14 | C15 | N16 | 120.3° | 48.8° |
| C12 | C14 | C15 | N17 | 57.8° | 130.9° |
| C14 | C12 | C11 | H11 | 177.5° | 180.0° |
| C14 | C15 | N16 | N17 | 178.1° | 179.7° |
| C14 | C15 | N16 | C23 | 179.5° | 180.0° |
| C14 | C15 | N17 | C18 | 177.1° | 180.0° |
| N16 | C15 | N17 | C18 | 0.9° | 0.2° |
| C15 | N16 | C23 | N22 | 5.3° | 0.1° |
| C15 | N16 | C23 | S24 | 178.1° | 180.0° |
| N17 | C15 | N16 | C23 | 1.4° | 0.2° |
| C15 | N17 | C18 | N19 | 178.6° | 180.0° |
| C15 | N17 | C18 | N22 | 0.2° | 0.0° |
| N16 | C23 | N22 | C18 | 6.4° | 0.3° |
| N16 | C23 | N22 | S24 | 173.1° | 179.9° |
| N16 | C23 | S24 | C25 | 19.5° | 180.0° |
| N17 | C18 | N19 | N22 | 178.4° | 180.0° |
| N17 | C18 | N22 | C23 | 3.7° | 0.3° |
| N17 | C18 | N19 | HN19 | 0.0° | 0.0° |
| N17 | C18 | N19 | HN1A | 120.0° | 180.0° |
| N19 | C18 | N22 | C23 | 177.9° | 179.7° |
| C18 | N19 | HN19 | HN1A | 120.0° | 180.0° |
| C18 | N22 | C23 | S24 | 179.4° | 179.8° |
| N22 | C18 | N19 | HN19 | 178.4° | 180.0° |
| N22 | C18 | N19 | HN1A | 61.6° | 0.0° |
| N22 | C23 | S24 | C25 | 167.1° | 0.1° |
| C23 | S24 | C25 | H25 | 180.0° | 59.9° |
| C23 | S24 | C25 | H25A | 60.0° | 60.0° |
| C23 | S24 | C25 | H25B | 60.0° | 180.0° |
| S24 | C25 | H25 | H25A | 120.0° | 120.0° |
| S24 | C25 | H25 | H25B | 120.0° | 120.0° |
| S24 | C25 | H25A | H25B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
