BXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C26 | sing | 1.40Å | 1.32Å | |
| O25 | C26 | sing | 1.43Å | 1.44Å | |
| O25 | C24 | sing | 1.36Å | 1.36Å | |
| C26 | F29 | sing | 1.40Å | 1.32Å | |
| C26 | F27 | sing | 1.40Å | 1.33Å | |
| C24 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.40Å | 1.37Å | |
| N2 | C3 | sing | 1.35Å | 1.35Å | |
| O21 | C3 | doub | 1.22Å | 1.20Å | |
| C3 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C20 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C19 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O9 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| O9 | C10 | sing | 1.36Å | 1.36Å | |
| C17 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.51Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.33Å | |
| C14 | O16 | sing | 1.35Å | 1.22Å | |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C30 | H3 | sing | 1.08Å | 1.08Å | |
| C31 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| O16 | H19 | sing | 0.97Å | 0.95Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C26 | O25 | 111.1° | 109.5° |
| F28 | C26 | F29 | 109.4° | 109.5° |
| F28 | C26 | F27 | 108.4° | 109.4° |
| C26 | O25 | C24 | 115.3° | 117.0° |
| O25 | C26 | F29 | 109.0° | 109.5° |
| O25 | C26 | F27 | 110.5° | 109.4° |
| O25 | C24 | C30 | 119.5° | 120.0° |
| O25 | C24 | C23 | 120.3° | 120.0° |
| F29 | C26 | F27 | 108.5° | 109.5° |
| C30 | C24 | C23 | 120.1° | 120.0° |
| C24 | C30 | C31 | 120.5° | 120.1° |
| C24 | C30 | H3 | 119.8° | 119.9° |
| C24 | C23 | C22 | 119.1° | 120.0° |
| C24 | C23 | H1 | 120.4° | 120.0° |
| C30 | C31 | C1 | 120.4° | 120.0° |
| C31 | C30 | H3 | 119.8° | 120.0° |
| C30 | C31 | H4 | 119.8° | 120.0° |
| C23 | C22 | C1 | 121.9° | 120.0° |
| C22 | C23 | H1 | 120.5° | 120.0° |
| C23 | C22 | H2 | 119.1° | 120.0° |
| C31 | C1 | C22 | 118.1° | 120.0° |
| C31 | C1 | N2 | 126.3° | 120.0° |
| C1 | C31 | H4 | 119.8° | 120.0° |
| C22 | C1 | N2 | 115.5° | 120.0° |
| C1 | C22 | H2 | 119.1° | 120.0° |
| C1 | N2 | C3 | 128.3° | 120.1° |
| C1 | N2 | H5 | 115.9° | 120.0° |
| N2 | C3 | O21 | 122.6° | 119.9° |
| N2 | C3 | N4 | 116.3° | 120.1° |
| C3 | N2 | H5 | 115.9° | 119.9° |
| O21 | C3 | N4 | 121.0° | 120.0° |
| C3 | N4 | C5 | 129.5° | 120.0° |
| C3 | N4 | H6 | 115.3° | 120.0° |
| N4 | C5 | C6 | 107.5° | 109.5° |
| N4 | C5 | C20 | 119.2° | 109.5° |
| C5 | N4 | H6 | 115.2° | 120.0° |
| N4 | C5 | H7 | 107.7° | 109.4° |
| C6 | C5 | C20 | 108.0° | 109.5° |
| C5 | C6 | C7 | 109.6° | 109.5° |
| C6 | C5 | H7 | 107.0° | 109.5° |
| C5 | C6 | H15 | 109.4° | 109.5° |
| C5 | C6 | H16 | 109.4° | 109.5° |
| C5 | C20 | C19 | 110.3° | 109.5° |
| C20 | C5 | H7 | 106.9° | 109.4° |
| C5 | C20 | H8 | 109.3° | 109.5° |
| C5 | C20 | H9 | 109.3° | 109.5° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C6 | C7 | H13 | 109.0° | 109.5° |
| C6 | C7 | H14 | 109.0° | 109.4° |
| C7 | C6 | H15 | 109.5° | 109.5° |
| C7 | C6 | H16 | 109.4° | 109.4° |
| C20 | C19 | C8 | 110.0° | 109.5° |
| C19 | C20 | H8 | 109.2° | 109.5° |
| C19 | C20 | H9 | 109.2° | 109.5° |
| C20 | C19 | H10 | 109.3° | 109.4° |
| C20 | C19 | H11 | 109.3° | 109.5° |
| C7 | C8 | C19 | 109.9° | 109.5° |
| C7 | C8 | O9 | 107.2° | 109.5° |
| C7 | C8 | H12 | 108.9° | 109.5° |
| C8 | C7 | H13 | 109.0° | 109.5° |
| C8 | C7 | H14 | 109.0° | 109.4° |
| C19 | C8 | O9 | 111.6° | 109.5° |
| C8 | C19 | H10 | 109.4° | 109.5° |
| C8 | C19 | H11 | 109.3° | 109.5° |
| C19 | C8 | H12 | 108.9° | 109.5° |
| C8 | O9 | C10 | 122.2° | 117.0° |
| O9 | C8 | H12 | 110.4° | 109.5° |
| C17 | C18 | C10 | 119.3° | 120.1° |
| C18 | C17 | C13 | 120.2° | 119.9° |
| C17 | C18 | H17 | 120.3° | 120.0° |
| C18 | C17 | H18 | 119.9° | 120.1° |
| C18 | C10 | O9 | 121.2° | 119.9° |
| C18 | C10 | C11 | 120.7° | 120.2° |
| C10 | C18 | H17 | 120.3° | 119.9° |
| O9 | C10 | C11 | 118.2° | 119.9° |
| C17 | C13 | C14 | 120.8° | 120.1° |
| C17 | C13 | C12 | 119.8° | 119.8° |
| C13 | C17 | H18 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C10 | C11 | H21 | 119.9° | 120.0° |
| C14 | C13 | C12 | 119.3° | 120.1° |
| C13 | C14 | O15 | 120.1° | 120.0° |
| C13 | C14 | O16 | 121.3° | 120.0° |
| C13 | C12 | C11 | 119.9° | 119.8° |
| C13 | C12 | H20 | 120.1° | 120.1° |
| C11 | C12 | H20 | 120.0° | 120.1° |
| C12 | C11 | H21 | 120.0° | 119.9° |
| O15 | C14 | O16 | 118.6° | 120.1° |
| C14 | O16 | H19 | 109.5° | 116.9° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C26 | O25 | F29 | 120.6° | 120.0° |
| F28 | C26 | O25 | F27 | 120.3° | 119.9° |
| F28 | C26 | O25 | C24 | 175.2° | 180.0° |
| F28 | C26 | F29 | F27 | 118.0° | 120.0° |
| O25 | C26 | F29 | F27 | 120.4° | 120.0° |
| C26 | O25 | C24 | C30 | 86.0° | 180.0° |
| C26 | O25 | C24 | C23 | 91.4° | 0.3° |
| C24 | O25 | C26 | F29 | 64.2° | 60.0° |
| C24 | O25 | C26 | F27 | 54.9° | 60.0° |
| O25 | C24 | C30 | C23 | 177.4° | 179.8° |
| O25 | C24 | C30 | C31 | 178.2° | 180.0° |
| O25 | C24 | C23 | C22 | 178.5° | 180.0° |
| O25 | C24 | C23 | H1 | 1.5° | 0.0° |
| O25 | C24 | C30 | H3 | 1.8° | 0.0° |
| C24 | C30 | C31 | H3 | 180.0° | 179.9° |
| C30 | C24 | C23 | C22 | 1.1° | 0.2° |
| C24 | C30 | C31 | C1 | 0.5° | 0.0° |
| C30 | C24 | C23 | H1 | 178.9° | 179.7° |
| C24 | C30 | C31 | H4 | 179.5° | 179.9° |
| C23 | C24 | C30 | C31 | 0.8° | 0.2° |
| C24 | C23 | C22 | H1 | 180.0° | 179.9° |
| C24 | C23 | C22 | C1 | 0.2° | 0.1° |
| C24 | C23 | C22 | H2 | 179.8° | 180.0° |
| C23 | C24 | C30 | H3 | 179.2° | 179.8° |
| C30 | C31 | C1 | H4 | 180.0° | 180.0° |
| C30 | C31 | C1 | C22 | 1.4° | 0.3° |
| C30 | C31 | C1 | N2 | 176.9° | 179.9° |
| C23 | C22 | C1 | C31 | 1.1° | 0.3° |
| C23 | C22 | C1 | H2 | 180.0° | 179.9° |
| C23 | C22 | C1 | N2 | 177.0° | 179.9° |
| C31 | C1 | C22 | N2 | 176.0° | 179.8° |
| C31 | C1 | N2 | C3 | 15.2° | 144.3° |
| C31 | C1 | C22 | H2 | 179.0° | 179.8° |
| C1 | C31 | C30 | H3 | 179.5° | 180.0° |
| C31 | C1 | N2 | H5 | 164.8° | 35.8° |
| C22 | C1 | N2 | C3 | 160.4° | 35.9° |
| C1 | C22 | C23 | H1 | 179.8° | 180.0° |
| C22 | C1 | C31 | H4 | 178.6° | 179.7° |
| C22 | C1 | N2 | H5 | 19.6° | 144.0° |
| C1 | N2 | C3 | H5 | 180.0° | 180.0° |
| C1 | N2 | C3 | O21 | 13.4° | 4.7° |
| C1 | N2 | C3 | N4 | 164.1° | 175.2° |
| N2 | C1 | C22 | H2 | 3.0° | 0.0° |
| N2 | C1 | C31 | H4 | 3.1° | 0.1° |
| N2 | C3 | O21 | N4 | 177.4° | 179.9° |
| N2 | C3 | N4 | C5 | 176.0° | 180.0° |
| N2 | C3 | N4 | H6 | 4.0° | 0.1° |
| O21 | C3 | N4 | C5 | 1.6° | 0.0° |
| O21 | C3 | N2 | H5 | 166.6° | 175.3° |
| O21 | C3 | N4 | H6 | 178.5° | 180.0° |
| C3 | N4 | C5 | H6 | 180.0° | 180.0° |
| C3 | N4 | C5 | C6 | 119.7° | 155.0° |
| C3 | N4 | C5 | C20 | 3.5° | 85.0° |
| N4 | C3 | N2 | H5 | 15.9° | 4.8° |
| C3 | N4 | C5 | H7 | 125.4° | 35.0° |
| N4 | C5 | C6 | C20 | 129.9° | 120.0° |
| N4 | C5 | C6 | H7 | 115.4° | 120.0° |
| N4 | C5 | C20 | H7 | 122.2° | 120.0° |
| N4 | C5 | C6 | C7 | 169.4° | 180.0° |
| N4 | C5 | C20 | C19 | 175.4° | 180.0° |
| N4 | C5 | C20 | H8 | 64.5° | 60.0° |
| N4 | C5 | C20 | H9 | 55.3° | 60.0° |
| N4 | C5 | C6 | H15 | 49.3° | 60.0° |
| N4 | C5 | C6 | H16 | 70.6° | 60.0° |
| C6 | C5 | C20 | H7 | 114.8° | 120.0° |
| C5 | C6 | C7 | H15 | 120.0° | 120.1° |
| C5 | C6 | C7 | H16 | 120.0° | 120.1° |
| C6 | C5 | C20 | C19 | 61.6° | 60.0° |
| C5 | C6 | C7 | C8 | 59.3° | 60.0° |
| C6 | C5 | N4 | H6 | 60.3° | 25.0° |
| C6 | C5 | C20 | H8 | 58.5° | 60.0° |
| C6 | C5 | C20 | H9 | 178.3° | 180.0° |
| C5 | C6 | C7 | H13 | 61.0° | 180.0° |
| C5 | C6 | C7 | H14 | 179.6° | 60.0° |
| C5 | C6 | H15 | H16 | 119.9° | 120.0° |
| C20 | C5 | C6 | C7 | 60.8° | 60.0° |
| C5 | C20 | C19 | H8 | 120.1° | 120.0° |
| C5 | C20 | C19 | H9 | 120.1° | 120.0° |
| C5 | C20 | C19 | C8 | 59.7° | 60.0° |
| C20 | C5 | N4 | H6 | 176.5° | 95.0° |
| C5 | C20 | H8 | H9 | 119.6° | 120.0° |
| C5 | C20 | C19 | H10 | 179.8° | 180.0° |
| C5 | C20 | C19 | H11 | 60.4° | 60.0° |
| C20 | C5 | C6 | H15 | 179.2° | 180.0° |
| C20 | C5 | C6 | H16 | 59.3° | 60.1° |
| C6 | C7 | C8 | H13 | 120.3° | 120.1° |
| C6 | C7 | C8 | H14 | 120.3° | 120.0° |
| C6 | C7 | C8 | C19 | 56.4° | 60.0° |
| C6 | C7 | C8 | O9 | 177.9° | 180.0° |
| C7 | C6 | C5 | H7 | 54.0° | 60.0° |
| C6 | C7 | C8 | H12 | 62.7° | 60.0° |
| C6 | C7 | H13 | H14 | 119.2° | 120.0° |
| C7 | C6 | H15 | H16 | 120.0° | 119.9° |
| C20 | C19 | C8 | C7 | 56.1° | 60.0° |
| C20 | C19 | C8 | H10 | 120.1° | 120.0° |
| C20 | C19 | C8 | H11 | 120.1° | 120.0° |
| C20 | C19 | C8 | O9 | 174.9° | 180.0° |
| C19 | C20 | C5 | H7 | 53.2° | 60.0° |
| C19 | C20 | H8 | H9 | 119.6° | 120.0° |
| C20 | C19 | H10 | H11 | 119.7° | 120.1° |
| C20 | C19 | C8 | H12 | 63.1° | 60.0° |
| C7 | C8 | C19 | O9 | 118.8° | 120.0° |
| C7 | C8 | C19 | H12 | 119.2° | 120.0° |
| C7 | C8 | O9 | H12 | 118.4° | 120.0° |
| C7 | C8 | O9 | C10 | 179.9° | 84.8° |
| C7 | C8 | C19 | H10 | 176.1° | 180.0° |
| C7 | C8 | C19 | H11 | 64.0° | 60.0° |
| C8 | C7 | H13 | H14 | 119.2° | 120.0° |
| C8 | C7 | C6 | H15 | 179.3° | 180.0° |
| C8 | C7 | C6 | H16 | 60.7° | 60.1° |
| C19 | C8 | O9 | H12 | 121.1° | 120.0° |
| C19 | C8 | O9 | C10 | 59.5° | 155.2° |
| C8 | C19 | C20 | H8 | 60.4° | 60.0° |
| C8 | C19 | C20 | H9 | 179.8° | 180.0° |
| C8 | C19 | H10 | H11 | 119.8° | 120.0° |
| C19 | C8 | C7 | H13 | 63.8° | 180.0° |
| C19 | C8 | C7 | H14 | 176.7° | 60.0° |
| C8 | O9 | C10 | C18 | 58.6° | 4.9° |
| C8 | O9 | C10 | C11 | 121.6° | 174.8° |
| O9 | C8 | C19 | H10 | 65.0° | 60.0° |
| O9 | C8 | C19 | H11 | 54.9° | 60.0° |
| O9 | C8 | C7 | H13 | 57.6° | 60.0° |
| O9 | C8 | C7 | H14 | 61.8° | 60.0° |
| C17 | C18 | C10 | H17 | 180.0° | 179.9° |
| C17 | C18 | C10 | O9 | 179.8° | 180.0° |
| C18 | C17 | C13 | H18 | 180.0° | 180.0° |
| C17 | C18 | C10 | C11 | 0.0° | 0.3° |
| C18 | C17 | C13 | C14 | 180.0° | 180.0° |
| C18 | C17 | C13 | C12 | 0.0° | 0.1° |
| C18 | C10 | O9 | C11 | 179.8° | 179.7° |
| C10 | C18 | C17 | C13 | 0.1° | 0.1° |
| C18 | C10 | C11 | C12 | 0.2° | 0.5° |
| C10 | C18 | C17 | H18 | 179.9° | 180.0° |
| C18 | C10 | C11 | H21 | 179.9° | 179.7° |
| O9 | C10 | C11 | C12 | 179.6° | 179.8° |
| C10 | O9 | C8 | H12 | 61.7° | 35.2° |
| O9 | C10 | C18 | H17 | 0.2° | 0.1° |
| O9 | C10 | C11 | H21 | 0.3° | 0.0° |
| C17 | C13 | C14 | C12 | 180.0° | 180.0° |
| C17 | C13 | C12 | C11 | 0.2° | 0.3° |
| C17 | C13 | C14 | O15 | 23.1° | 0.0° |
| C17 | C13 | C14 | O16 | 157.0° | 180.0° |
| C13 | C17 | C18 | H17 | 179.9° | 180.0° |
| C17 | C13 | C12 | H20 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.5° |
| C10 | C11 | C12 | H21 | 180.0° | 179.8° |
| C11 | C10 | C18 | H17 | 180.0° | 179.8° |
| C10 | C11 | C12 | H20 | 179.7° | 179.8° |
| C14 | C13 | C12 | C11 | 179.8° | 179.8° |
| C13 | C14 | O15 | O16 | 179.9° | 180.0° |
| C14 | C13 | C17 | H18 | 0.1° | 0.0° |
| C13 | C14 | O16 | H19 | 179.9° | 180.0° |
| C14 | C13 | C12 | H20 | 0.2° | 0.0° |
| C13 | C12 | C11 | H20 | 180.0° | 179.7° |
| C12 | C13 | C14 | O15 | 156.9° | 180.0° |
| C12 | C13 | C14 | O16 | 23.0° | 0.0° |
| C12 | C13 | C17 | H18 | 179.9° | 180.0° |
| C13 | C12 | C11 | H21 | 179.8° | 179.7° |
| O15 | C14 | O16 | H19 | 0.0° | 0.0° |
| H1 | C23 | C22 | H2 | 0.2° | 0.1° |
| H3 | C30 | C31 | H4 | 0.5° | 0.0° |
| H6 | N4 | C5 | H7 | 54.6° | 145.0° |
| H7 | C5 | C20 | H8 | 173.3° | 180.0° |
| H7 | C5 | C20 | H9 | 66.9° | 60.0° |
| H7 | C5 | C6 | H15 | 66.0° | 60.0° |
| H7 | C5 | C6 | H16 | 174.0° | 180.0° |
| H8 | C20 | C19 | H10 | 59.7° | 60.0° |
| H8 | C20 | C19 | H11 | 179.5° | 180.0° |
| H9 | C20 | C19 | H10 | 60.1° | 60.0° |
| H9 | C20 | C19 | H11 | 59.8° | 60.1° |
| H10 | C19 | C8 | H12 | 57.0° | 60.0° |
| H11 | C19 | C8 | H12 | 176.9° | NaN° |
| H12 | C8 | C7 | H13 | 177.0° | 60.1° |
| H12 | C8 | C7 | H14 | 57.6° | 180.0° |
| H13 | C7 | C6 | H15 | 59.1° | 59.9° |
| H13 | C7 | C6 | H16 | 179.0° | 60.0° |
| H14 | C7 | C6 | H15 | 60.4° | 60.1° |
| H14 | C7 | C6 | H16 | 59.6° | 180.0° |
| H17 | C18 | C17 | H18 | 0.1° | 0.1° |
| H20 | C12 | C11 | H21 | 0.2° | 0.1° |
