B2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.46Å | |
| C1 | C10 | sing | 1.51Å | 1.41Å | |
| O2 | C3 | sing | 1.43Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.41Å | |
| C4 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.40Å | |
| C14 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| N15 | C20 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | N19 | sing | 1.32Å | 1.35Å | Aromatic |
| N19 | C20 | doub | 1.33Å | 1.35Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.33Å | |
| 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 | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N21 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C10 | 117.6° | 109.2° |
| C1 | O2 | C3 | 109.2° | 114.4° |
| O2 | C1 | H1 | 106.9° | 109.5° |
| O2 | C1 | H1A | 106.8° | 109.5° |
| C1 | C10 | C9 | 118.9° | 119.2° |
| C1 | C10 | C11 | 120.8° | 121.0° |
| C10 | C1 | H1 | 106.9° | 109.5° |
| C10 | C1 | H1A | 106.9° | 109.5° |
| O2 | C3 | C4 | 117.1° | 109.3° |
| O2 | C3 | H3 | 107.0° | 109.5° |
| O2 | C3 | H3A | 107.0° | 109.5° |
| C3 | C4 | C5 | 120.3° | 121.2° |
| C3 | C4 | C9 | 119.2° | 119.3° |
| C4 | C3 | H3 | 107.0° | 109.6° |
| C4 | C3 | H3A | 107.0° | 109.5° |
| C5 | C4 | C9 | 120.5° | 119.5° |
| C4 | C5 | C6 | 119.7° | 120.7° |
| C4 | C5 | H5 | 120.1° | 119.6° |
| C4 | C9 | C8 | 120.1° | 119.7° |
| C4 | C9 | C10 | 119.6° | 120.2° |
| C5 | C6 | C7 | 120.2° | 121.2° |
| C6 | C5 | H5 | 120.2° | 119.7° |
| C5 | C6 | H6 | 119.9° | 119.4° |
| C6 | C7 | C8 | 121.3° | 119.6° |
| C7 | C6 | H6 | 119.9° | 119.4° |
| C6 | C7 | H7 | 119.4° | 120.2° |
| C7 | C8 | C9 | 118.2° | 119.2° |
| C7 | C8 | C13 | 122.4° | 121.8° |
| C8 | C7 | H7 | 119.4° | 120.2° |
| C9 | C8 | C13 | 119.4° | 119.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C13 | C12 | 119.2° | 119.2° |
| C8 | C13 | C14 | 124.1° | 120.4° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C10 | C11 | C12 | 119.3° | 121.0° |
| C10 | C11 | H11 | 120.4° | 119.5° |
| C11 | C12 | C13 | 121.6° | 120.9° |
| C12 | C11 | H11 | 120.3° | 119.5° |
| C11 | C12 | H12 | 119.2° | 119.6° |
| C12 | C13 | C14 | 116.6° | 120.4° |
| C13 | C12 | H12 | 119.2° | 119.5° |
| C13 | C14 | N15 | 119.4° | 120.5° |
| C13 | C14 | C16 | 121.6° | 120.5° |
| N15 | C14 | C16 | 118.5° | 119.0° |
| C14 | N15 | C20 | 121.7° | 120.6° |
| C14 | C16 | C17 | 118.6° | 118.4° |
| C14 | C16 | H16 | 120.7° | 120.8° |
| N15 | C20 | N19 | 120.4° | 121.7° |
| N15 | C20 | N21 | 120.0° | 119.2° |
| C16 | C17 | C18 | 120.5° | 120.4° |
| C16 | C17 | N19 | 119.7° | 119.3° |
| C17 | C16 | H16 | 120.7° | 120.8° |
| C18 | C17 | N19 | 119.8° | 120.3° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.4° |
| C17 | N19 | C20 | 120.9° | 121.0° |
| N19 | C20 | N21 | 119.6° | 119.1° |
| C20 | N21 | HN21 | 109.5° | 120.0° |
| C20 | N21 | HN2A | 109.5° | 120.0° |
| H1 | C1 | H1A | 111.9° | 109.6° |
| H3 | C3 | H3A | 111.8° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| HN21 | N21 | HN2A | 109.4° | 120.0° |
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° | 119.9° |
| C1 | O2 | C3 | C4 | 46.5° | 58.6° |
| O2 | C1 | C10 | C9 | 22.8° | 27.7° |
| O2 | C1 | C10 | C11 | 152.8° | 152.2° |
| O2 | C1 | H1 | H1A | 116.6° | 120.2° |
| C1 | O2 | C3 | H3 | 166.5° | 178.7° |
| C1 | O2 | C3 | H3A | 73.4° | 61.3° |
| C10 | C1 | O2 | C3 | 46.2° | 58.8° |
| C1 | C10 | C9 | C4 | 3.4° | 0.1° |
| C1 | C10 | C9 | C8 | 177.9° | 179.9° |
| C1 | C10 | C9 | C11 | 175.6° | 180.0° |
| C1 | C10 | C11 | C12 | 179.3° | 179.9° |
| C10 | C1 | H1 | H1A | 116.7° | 120.1° |
| C1 | C10 | C11 | H11 | 0.7° | 0.0° |
| O2 | C3 | C4 | H3 | 120.0° | 120.0° |
| O2 | C3 | C4 | H3A | 120.0° | 119.9° |
| O2 | C3 | C4 | C5 | 154.6° | 152.5° |
| O2 | C3 | C4 | C9 | 23.6° | 27.5° |
| C3 | O2 | C1 | H1 | 73.8° | 61.1° |
| C3 | O2 | C1 | H1A | 166.2° | 178.7° |
| O2 | C3 | H3 | H3A | 116.8° | 120.1° |
| C3 | C4 | C5 | C9 | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C9 | C8 | 178.4° | 180.0° |
| C3 | C4 | C9 | C10 | 2.9° | 0.0° |
| C4 | C3 | H3 | H3A | 116.9° | 120.1° |
| C3 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 3.1° | 0.1° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C5 | C4 | C9 | C10 | 178.9° | 180.0° |
| C5 | C4 | C3 | H3 | 34.6° | 32.5° |
| C5 | C4 | C3 | H3A | 85.4° | 87.6° |
| C4 | C5 | C6 | H6 | 176.9° | 180.0° |
| C9 | C4 | C5 | C6 | 2.1° | 0.1° |
| C4 | C9 | C8 | C7 | 0.7° | 0.1° |
| C4 | C9 | C8 | C10 | 178.7° | 180.0° |
| C4 | C9 | C8 | C13 | 179.0° | 179.9° |
| C4 | C9 | C10 | C11 | 179.0° | 179.8° |
| C9 | C4 | C3 | H3 | 143.5° | 147.5° |
| C9 | C4 | C3 | H3A | 96.4° | 92.4° |
| C9 | C4 | C5 | H5 | 177.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.1° | 0.0° |
| C5 | C6 | C7 | H7 | 177.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | C13 | 178.0° | 179.9° |
| C7 | C6 | C5 | H5 | 177.0° | 179.9° |
| C7 | C8 | C9 | C13 | 178.3° | 179.9° |
| C7 | C8 | C9 | C10 | 177.9° | 179.9° |
| C7 | C8 | C13 | C12 | 178.2° | 180.0° |
| C7 | C8 | C13 | C14 | 1.0° | 0.1° |
| C8 | C7 | C6 | H6 | 177.9° | 180.0° |
| C8 | C9 | C10 | C11 | 2.3° | 0.2° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | C14 | 177.2° | 180.0° |
| C9 | C8 | C7 | H7 | 179.8° | 179.9° |
| C13 | C8 | C9 | C10 | 0.3° | 0.1° |
| C8 | C13 | C12 | C11 | 1.5° | 0.0° |
| C8 | C13 | C12 | C14 | 177.5° | 180.0° |
| C8 | C13 | C14 | N15 | 131.2° | 48.1° |
| C8 | C13 | C14 | C16 | 57.2° | 132.2° |
| C13 | C8 | C7 | H7 | 2.0° | 0.1° |
| C8 | C13 | C12 | H12 | 178.5° | 179.9° |
| C9 | C10 | C11 | C12 | 3.8° | 0.1° |
| C9 | C10 | C1 | H1 | 97.2° | 92.2° |
| C9 | C10 | C1 | H1A | 142.8° | 147.7° |
| C9 | C10 | C11 | H11 | 176.2° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 3.5° | 0.1° |
| C11 | C10 | C1 | H1 | 87.2° | 87.9° |
| C11 | C10 | C1 | H1A | 32.8° | 32.3° |
| C10 | C11 | C12 | H12 | 176.5° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C12 | C13 | C14 | N15 | 51.5° | 131.9° |
| C12 | C13 | C14 | C16 | 120.1° | 47.8° |
| C13 | C12 | C11 | H11 | 176.5° | 180.0° |
| C13 | C14 | N15 | C16 | 171.9° | 179.7° |
| C13 | C14 | N15 | C20 | 175.7° | 180.0° |
| C13 | C14 | C16 | C17 | 176.4° | 180.0° |
| C14 | C13 | C12 | H12 | 1.0° | 0.0° |
| C13 | C14 | C16 | H16 | 3.6° | 0.0° |
| N15 | C14 | C16 | C17 | 4.7° | 0.2° |
| C14 | N15 | C20 | N19 | 0.2° | 0.0° |
| C14 | N15 | C20 | N21 | 177.9° | 180.0° |
| N15 | C14 | C16 | H16 | 175.3° | 179.7° |
| C16 | C14 | N15 | C20 | 3.8° | 0.3° |
| C14 | C16 | C17 | H16 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 176.0° | 180.0° |
| C14 | C16 | C17 | N19 | 2.2° | 0.0° |
| N15 | C20 | N19 | C17 | 2.5° | 0.3° |
| N15 | C20 | N19 | N21 | 178.2° | 180.0° |
| N15 | C20 | N21 | HN21 | 0.0° | 0.0° |
| N15 | C20 | N21 | HN2A | 120.0° | 180.0° |
| C16 | C17 | C18 | N19 | 178.1° | 180.0° |
| C16 | C17 | N19 | C20 | 1.4° | 0.3° |
| C16 | C17 | C18 | H18 | 178.1° | 90.0° |
| C16 | C17 | C18 | H18A | 58.1° | 150.0° |
| C16 | C17 | C18 | H18B | 61.9° | 30.0° |
| C18 | C17 | N19 | C20 | 179.6° | 179.8° |
| C18 | C17 | C16 | H16 | 4.0° | 0.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| C17 | N19 | C20 | N21 | 179.4° | 179.7° |
| N19 | C17 | C16 | H16 | 177.9° | 180.0° |
| N19 | C17 | C18 | H18 | 0.0° | 90.0° |
| N19 | C17 | C18 | H18A | 120.0° | 30.0° |
| N19 | C17 | C18 | H18B | 120.0° | 150.0° |
| N19 | C20 | N21 | HN21 | 178.2° | 180.0° |
| N19 | C20 | N21 | HN2A | 58.2° | 0.0° |
| C20 | N21 | HN21 | HN2A | 120.0° | 180.0° |
| H5 | C5 | C6 | H6 | 3.1° | 0.1° |
| H6 | C6 | C7 | H7 | 2.1° | 0.0° |
| H11 | C11 | C12 | H12 | 3.5° | 0.0° |
| H18 | C18 | H18A | H18B | 119.9° | 120.0° |
