B1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C20 | doub | 1.21Å | 1.35Å | |
| C20 | C18 | sing | 1.48Å | 1.46Å | |
| C20 | O22 | sing | 1.35Å | 1.19Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | O12 | sing | 1.36Å | 1.40Å | |
| O12 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N10 | doub | 1.30Å | 1.33Å | Aromatic |
| C9 | N8 | sing | 1.36Å | 1.34Å | Aromatic |
| N10 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N8 | C13 | sing | 1.47Å | 1.47Å | |
| N8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C3 | F30 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C23 | sing | 1.36Å | 1.39Å | |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.51Å | 1.50Å | |
| C26 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| O22 | H12 | sing | 0.97Å | 0.95Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.2° |
| C17 | C16 | H9 | 120.0° | 119.9° |
| C16 | C17 | H10 | 120.0° | 120.1° |
| C17 | C18 | C20 | 120.2° | 120.1° |
| C17 | C18 | C19 | 120.1° | 119.8° |
| C18 | C17 | H10 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.2° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C15 | C16 | H9 | 120.0° | 119.9° |
| O21 | C20 | C18 | 115.1° | 120.0° |
| O21 | C20 | O22 | 123.8° | 120.0° |
| C18 | C20 | O22 | 121.1° | 120.0° |
| C20 | C18 | C19 | 119.7° | 120.1° |
| C20 | O22 | H12 | 109.5° | 117.0° |
| C18 | C19 | C14 | 120.3° | 119.8° |
| C18 | C19 | H11 | 119.9° | 120.1° |
| C15 | C14 | C19 | 119.4° | 120.0° |
| C15 | C14 | O12 | 121.7° | 119.9° |
| C14 | C15 | H8 | 119.9° | 119.9° |
| C19 | C14 | O12 | 118.9° | 120.0° |
| C14 | C19 | H11 | 119.8° | 120.1° |
| C14 | O12 | C11 | 110.9° | 117.1° |
| O12 | C11 | C9 | 109.9° | 109.5° |
| O12 | C11 | H3 | 109.3° | 109.4° |
| O12 | C11 | H4 | 109.4° | 109.4° |
| C11 | C9 | N10 | 122.5° | 124.9° |
| C11 | C9 | N8 | 123.4° | 125.0° |
| C9 | C11 | H3 | 109.4° | 109.5° |
| C9 | C11 | H4 | 109.4° | 109.5° |
| N10 | C9 | N8 | 114.1° | 110.1° |
| C9 | N10 | C6 | 106.1° | 109.7° |
| C9 | N8 | C13 | 130.1° | 126.4° |
| C9 | N8 | C7 | 105.8° | 107.3° |
| N10 | C6 | C7 | 107.0° | 106.9° |
| N10 | C6 | C4 | 133.0° | 133.5° |
| C13 | N8 | C7 | 124.0° | 126.4° |
| N8 | C13 | H5 | 109.5° | 109.4° |
| N8 | C13 | H6 | 109.5° | 109.5° |
| N8 | C13 | H7 | 109.4° | 109.4° |
| N8 | C7 | C6 | 107.0° | 106.0° |
| N8 | C7 | C3 | 133.2° | 134.1° |
| C7 | C6 | C4 | 120.0° | 119.6° |
| C6 | C7 | C3 | 119.9° | 119.9° |
| C6 | C4 | C5 | 119.7° | 120.0° |
| C6 | C4 | H1 | 120.2° | 120.0° |
| C7 | C3 | F30 | 122.8° | 120.2° |
| C7 | C3 | C2 | 120.8° | 119.6° |
| C4 | C5 | C2 | 120.3° | 120.6° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H2 | 119.9° | 119.7° |
| F30 | C3 | C2 | 116.4° | 120.2° |
| C3 | C2 | C5 | 119.4° | 120.3° |
| C3 | C2 | O1 | 119.8° | 119.9° |
| C5 | C2 | O1 | 120.9° | 119.8° |
| C2 | C5 | H2 | 119.8° | 119.7° |
| C2 | O1 | C23 | 112.3° | 118.0° |
| O1 | C23 | C24 | 121.3° | 120.5° |
| O1 | C23 | C26 | 119.6° | 120.5° |
| C23 | C24 | C25 | 118.6° | 118.4° |
| C24 | C23 | C26 | 119.1° | 119.0° |
| C23 | C24 | H13 | 120.7° | 120.8° |
| C24 | C25 | C28 | 119.2° | 119.2° |
| C25 | C24 | H13 | 120.7° | 120.8° |
| C24 | C25 | H14 | 120.4° | 120.4° |
| C23 | C26 | C31 | 119.7° | 119.6° |
| C23 | C26 | N27 | 122.6° | 120.7° |
| C25 | C28 | N27 | 122.7° | 120.9° |
| C25 | C28 | C29 | 119.6° | 119.5° |
| C28 | C25 | H14 | 120.4° | 120.4° |
| C31 | C26 | N27 | 117.7° | 119.6° |
| C26 | C31 | H18 | 109.5° | 109.5° |
| C26 | C31 | H19 | 109.5° | 109.5° |
| C26 | C31 | H20 | 109.5° | 109.5° |
| C26 | N27 | C28 | 117.8° | 121.8° |
| N27 | C28 | C29 | 117.7° | 119.6° |
| C28 | C29 | H15 | 109.5° | 109.4° |
| C28 | C29 | H16 | 109.4° | 109.5° |
| C28 | C29 | H17 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H17 | 109.4° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H18 | C31 | H20 | 109.5° | 109.4° |
| H19 | C31 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C20 | O21 | 10.1° | 180.0° |
| C17 | C18 | C20 | C19 | 179.9° | 179.8° |
| C17 | C18 | C20 | O22 | 169.2° | 0.0° |
| C17 | C18 | C19 | C14 | 0.0° | 0.6° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 179.9° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.3° |
| C16 | C15 | C14 | O12 | 179.9° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| O21 | C20 | C18 | O22 | 179.4° | 179.9° |
| O21 | C20 | C18 | C19 | 169.9° | 0.2° |
| O21 | C20 | O22 | H12 | 0.0° | 0.0° |
| C20 | C18 | C19 | C14 | 179.9° | 179.6° |
| C20 | C18 | C17 | H10 | 0.1° | 0.0° |
| C20 | C18 | C19 | H11 | 0.1° | 0.3° |
| C18 | C20 | O22 | H12 | 179.3° | 180.0° |
| O22 | C20 | C18 | C19 | 10.7° | 179.7° |
| C18 | C19 | C14 | C15 | 0.0° | 0.6° |
| C18 | C19 | C14 | H11 | 180.0° | 179.4° |
| C18 | C19 | C14 | O12 | 179.9° | 179.7° |
| C19 | C18 | C17 | H10 | 180.0° | 179.7° |
| C15 | C14 | C19 | O12 | 179.9° | 179.6° |
| C15 | C14 | O12 | C11 | 6.9° | 0.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | C19 | H11 | 180.0° | 180.0° |
| C19 | C14 | O12 | C11 | 173.2° | 179.7° |
| C19 | C14 | C15 | H8 | 180.0° | 179.7° |
| C14 | O12 | C11 | C9 | 91.6° | 180.0° |
| C14 | O12 | C11 | H3 | 148.4° | 59.9° |
| C14 | O12 | C11 | H4 | 28.5° | 59.9° |
| O12 | C14 | C15 | H8 | 0.1° | 0.0° |
| O12 | C14 | C19 | H11 | 0.1° | 0.4° |
| O12 | C11 | C9 | H3 | 120.0° | 120.0° |
| O12 | C11 | C9 | H4 | 120.1° | 120.0° |
| O12 | C11 | C9 | N10 | 139.8° | 90.0° |
| O12 | C11 | C9 | N8 | 40.0° | 90.0° |
| O12 | C11 | H3 | H4 | 119.8° | 119.9° |
| C11 | C9 | N10 | N8 | 179.8° | 180.0° |
| C11 | C9 | N10 | C6 | 179.8° | 180.0° |
| C11 | C9 | N8 | C13 | 0.1° | 0.1° |
| C11 | C9 | N8 | C7 | 179.8° | 180.0° |
| C9 | C11 | H3 | H4 | 119.8° | 120.0° |
| N10 | C9 | N8 | C13 | 180.0° | 180.0° |
| N10 | C9 | N8 | C7 | 0.0° | 0.0° |
| C9 | N10 | C6 | C7 | 0.0° | 0.0° |
| C9 | N10 | C6 | C4 | 180.0° | 180.0° |
| N10 | C9 | C11 | H3 | 100.1° | 150.0° |
| N10 | C9 | C11 | H4 | 19.8° | 30.0° |
| N8 | C9 | N10 | C6 | 0.0° | 0.0° |
| C9 | N8 | C13 | C7 | 179.9° | 179.9° |
| C9 | N8 | C7 | C6 | 0.1° | 0.0° |
| C9 | N8 | C7 | C3 | 180.0° | 179.7° |
| N8 | C9 | C11 | H3 | 80.1° | 30.0° |
| N8 | C9 | C11 | H4 | 160.1° | 149.9° |
| C9 | N8 | C13 | H5 | 180.0° | 90.0° |
| C9 | N8 | C13 | H6 | 60.0° | 30.0° |
| C9 | N8 | C13 | H7 | 60.0° | 150.0° |
| N10 | C6 | C7 | N8 | 0.1° | 0.0° |
| N10 | C6 | C7 | C4 | 179.9° | 180.0° |
| N10 | C6 | C7 | C3 | 180.0° | 179.7° |
| N10 | C6 | C4 | C5 | 179.9° | 179.7° |
| N10 | C6 | C4 | H1 | 0.1° | 0.3° |
| C13 | N8 | C7 | C6 | 180.0° | 180.0° |
| C13 | N8 | C7 | C3 | 0.1° | 0.3° |
| N8 | C13 | H5 | H6 | 120.0° | 120.0° |
| N8 | C13 | H5 | H7 | 120.0° | 120.0° |
| N8 | C13 | H6 | H7 | 120.0° | 120.0° |
| N8 | C7 | C6 | C3 | 180.0° | 179.7° |
| N8 | C7 | C6 | C4 | 180.0° | 180.0° |
| N8 | C7 | C3 | F30 | 0.1° | 0.3° |
| N8 | C7 | C3 | C2 | 180.0° | 179.6° |
| C7 | N8 | C13 | H5 | 0.1° | 90.0° |
| C7 | N8 | C13 | H6 | 119.9° | 150.0° |
| C7 | N8 | C13 | H7 | 120.1° | 30.0° |
| C7 | C6 | C4 | C5 | 0.0° | 0.3° |
| C6 | C7 | C3 | F30 | 179.9° | 180.0° |
| C6 | C7 | C3 | C2 | 0.1° | 0.0° |
| C7 | C6 | C4 | H1 | 180.0° | 179.7° |
| C4 | C6 | C7 | C3 | 0.0° | 0.3° |
| C6 | C4 | C5 | H1 | 180.0° | 180.0° |
| C6 | C4 | C5 | C2 | 0.1° | 0.0° |
| C6 | C4 | C5 | H2 | 179.9° | 180.0° |
| C7 | C3 | F30 | C2 | 179.9° | 180.0° |
| C7 | C3 | C2 | C5 | 0.0° | 0.3° |
| C7 | C3 | C2 | O1 | 179.8° | 180.0° |
| C4 | C5 | C2 | C3 | 0.0° | 0.3° |
| C4 | C5 | C2 | H2 | 180.0° | 180.0° |
| C4 | C5 | C2 | O1 | 179.9° | 180.0° |
| F30 | C3 | C2 | C5 | 179.9° | 179.8° |
| F30 | C3 | C2 | O1 | 0.1° | 0.1° |
| C3 | C2 | C5 | O1 | 179.8° | 179.7° |
| C3 | C2 | O1 | C23 | 115.0° | 85.9° |
| C3 | C2 | C5 | H2 | 180.0° | 179.7° |
| C5 | C2 | O1 | C23 | 65.2° | 94.4° |
| C2 | C5 | C4 | H1 | 179.9° | 180.0° |
| C2 | O1 | C23 | C24 | 42.6° | 5.3° |
| C2 | O1 | C23 | C26 | 137.5° | 175.0° |
| O1 | C2 | C5 | H2 | 0.1° | 0.0° |
| O1 | C23 | C24 | C26 | 179.9° | 179.8° |
| O1 | C23 | C24 | C25 | 179.9° | 180.0° |
| O1 | C23 | C26 | C31 | 0.1° | 0.0° |
| O1 | C23 | C26 | N27 | 179.9° | 180.0° |
| O1 | C23 | C24 | H13 | 0.1° | 0.0° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | C28 | 0.0° | 0.0° |
| C24 | C23 | C26 | C31 | 180.0° | 179.7° |
| C24 | C23 | C26 | N27 | 0.0° | 0.2° |
| C23 | C24 | C25 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | C26 | 0.0° | 0.2° |
| C24 | C25 | C28 | H14 | 180.0° | 180.0° |
| C24 | C25 | C28 | N27 | 0.0° | 0.3° |
| C24 | C25 | C28 | C29 | 179.9° | 180.0° |
| C23 | C26 | C31 | N27 | 180.0° | 179.9° |
| C23 | C26 | N27 | C28 | 0.0° | 0.1° |
| C26 | C23 | C24 | H13 | 180.0° | 179.8° |
| C23 | C26 | C31 | H18 | 180.0° | 90.0° |
| C23 | C26 | C31 | H19 | 60.0° | 150.0° |
| C23 | C26 | C31 | H20 | 60.0° | 29.9° |
| C25 | C28 | N27 | C26 | 0.0° | 0.4° |
| C25 | C28 | N27 | C29 | 179.9° | 179.7° |
| C28 | C25 | C24 | H13 | 180.0° | 180.0° |
| C25 | C28 | C29 | H15 | 179.9° | 90.0° |
| C25 | C28 | C29 | H16 | 59.9° | 150.0° |
| C25 | C28 | C29 | H17 | 60.1° | 30.0° |
| C31 | C26 | N27 | C28 | 180.0° | 180.0° |
| C26 | C31 | H18 | H19 | 120.0° | 120.0° |
| C26 | C31 | H18 | H20 | 120.0° | 120.0° |
| C26 | C31 | H19 | H20 | 120.0° | 120.0° |
| C26 | N27 | C28 | C29 | 179.9° | 179.9° |
| N27 | C26 | C31 | H18 | 0.0° | 90.0° |
| N27 | C26 | C31 | H19 | 120.0° | 30.0° |
| N27 | C26 | C31 | H20 | 120.0° | 150.0° |
| N27 | C28 | C25 | H14 | 180.0° | 179.7° |
| N27 | C28 | C29 | H15 | 0.0° | 89.7° |
| N27 | C28 | C29 | H16 | 120.0° | 30.3° |
| N27 | C28 | C29 | H17 | 120.0° | 150.3° |
| C29 | C28 | C25 | H14 | 0.1° | 0.0° |
| C28 | C29 | H15 | H16 | 120.0° | 120.0° |
| C28 | C29 | H15 | H17 | 120.0° | 120.0° |
| C28 | C29 | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H8 | C15 | C16 | H9 | 0.0° | 0.0° |
| H9 | C16 | C17 | H10 | 0.0° | 0.0° |
| H13 | C24 | C25 | H14 | 0.0° | 0.0° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
| H18 | C31 | H19 | H20 | 120.0° | 120.0° |
