BXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.55Å | |
| S7 | C6 | sing | 1.81Å | 1.83Å | |
| O10 | B9 | sing | 1.42Å | 1.32Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | B9 | sing | 1.57Å | 1.57Å | |
| C1 | N2 | sing | 1.47Å | 1.44Å | |
| B9 | O11 | sing | 1.42Å | 1.35Å | |
| N2 | C3 | sing | 1.35Å | 1.45Å | |
| C5 | C3 | sing | 1.51Å | 1.54Å | |
| C5 | C8 | sing | 1.53Å | 1.51Å | |
| C3 | O4 | doub | 1.21Å | 1.18Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| S7 | H10 | sing | 1.34Å | 1.30Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C15 | C14 | 118.6° | 120.0° |
| F18 | C15 | C16 | 121.5° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.2° | 120.0° |
| C15 | C14 | H4 | 120.4° | 120.0° |
| C15 | C16 | C17 | 120.8° | 119.9° |
| C15 | C16 | H2 | 119.6° | 120.0° |
| C14 | C13 | C12 | 121.5° | 120.0° |
| C14 | C13 | H1 | 119.3° | 120.0° |
| C13 | C14 | H4 | 120.4° | 120.0° |
| C16 | C17 | C12 | 119.5° | 120.1° |
| C17 | C16 | H2 | 119.6° | 120.1° |
| C16 | C17 | H3 | 120.2° | 119.9° |
| C13 | C12 | C17 | 119.0° | 120.0° |
| C13 | C12 | C1 | 118.3° | 120.0° |
| C12 | C13 | H1 | 119.2° | 120.0° |
| C17 | C12 | C1 | 122.7° | 120.0° |
| C12 | C17 | H3 | 120.2° | 120.0° |
| C12 | C1 | B9 | 112.9° | 109.5° |
| C12 | C1 | N2 | 110.0° | 109.5° |
| C12 | C1 | H5 | 106.5° | 109.5° |
| S7 | C6 | C5 | 107.3° | 109.5° |
| S7 | C6 | H8 | 110.0° | 109.4° |
| S7 | C6 | H9 | 110.0° | 109.5° |
| C6 | S7 | H10 | 102.0° | 103.0° |
| O10 | B9 | C1 | 110.1° | 120.0° |
| O10 | B9 | O11 | 112.6° | 120.0° |
| B9 | O10 | H15 | 109.5° | 114.0° |
| C6 | C5 | C3 | 119.0° | 109.5° |
| C6 | C5 | C8 | 106.5° | 109.4° |
| C6 | C5 | H7 | 108.9° | 109.5° |
| C5 | C6 | H8 | 110.0° | 109.5° |
| C5 | C6 | H9 | 110.0° | 109.5° |
| B9 | C1 | N2 | 113.0° | 109.5° |
| C1 | B9 | O11 | 124.6° | 120.0° |
| B9 | C1 | H5 | 106.3° | 109.5° |
| C1 | N2 | C3 | 120.6° | 120.0° |
| N2 | C1 | H5 | 107.8° | 109.5° |
| C1 | N2 | H6 | 119.7° | 120.0° |
| B9 | O11 | H14 | 109.5° | 114.0° |
| N2 | C3 | C5 | 124.7° | 120.0° |
| N2 | C3 | O4 | 116.3° | 120.0° |
| C3 | N2 | H6 | 119.7° | 120.0° |
| C3 | C5 | C8 | 104.1° | 109.5° |
| C5 | C3 | O4 | 118.8° | 120.0° |
| C3 | C5 | H7 | 108.8° | 109.5° |
| C8 | C5 | H7 | 109.2° | 109.5° |
| C5 | C8 | H11 | 109.5° | 109.4° |
| C5 | C8 | H12 | 109.4° | 109.4° |
| C5 | C8 | H13 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C15 | C14 | C16 | 178.7° | 180.0° |
| F18 | C15 | C14 | C13 | 179.4° | 180.0° |
| F18 | C15 | C16 | C17 | 179.5° | 179.7° |
| F18 | C15 | C16 | H2 | 0.5° | 0.3° |
| F18 | C15 | C14 | H4 | 0.6° | 0.0° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.3° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H1 | 179.9° | 179.8° |
| C14 | C15 | C16 | H2 | 179.2° | 179.7° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 179.4° |
| C15 | C16 | C17 | C12 | 0.4° | 0.6° |
| C15 | C16 | C17 | H3 | 179.7° | 179.5° |
| C16 | C15 | C14 | H4 | 179.3° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | C17 | 0.4° | 0.3° |
| C14 | C13 | C12 | C1 | 178.5° | 179.7° |
| C16 | C17 | C12 | C13 | 0.2° | 0.6° |
| C16 | C17 | C12 | H3 | 180.0° | 179.9° |
| C16 | C17 | C12 | C1 | 178.3° | 179.4° |
| C13 | C12 | C17 | C1 | 178.1° | 180.0° |
| C13 | C12 | C1 | B9 | 110.8° | 105.0° |
| C13 | C12 | C1 | N2 | 122.0° | 135.0° |
| C13 | C12 | C17 | H3 | 179.8° | 179.4° |
| C12 | C13 | C14 | H4 | 179.9° | 180.0° |
| C13 | C12 | C1 | H5 | 5.4° | 15.0° |
| C17 | C12 | C1 | B9 | 71.1° | 75.0° |
| C17 | C12 | C1 | N2 | 56.1° | 45.0° |
| C17 | C12 | C13 | H1 | 179.7° | 179.9° |
| C12 | C17 | C16 | H2 | 179.6° | 180.0° |
| C17 | C12 | C1 | H5 | 172.7° | 165.0° |
| C12 | C1 | B9 | O10 | 78.6° | 30.0° |
| C12 | C1 | B9 | N2 | 125.6° | 120.0° |
| C12 | C1 | B9 | H5 | 116.4° | 120.0° |
| C12 | C1 | N2 | H5 | 115.7° | 120.0° |
| C12 | C1 | B9 | O11 | 143.0° | 150.0° |
| C12 | C1 | N2 | C3 | 86.9° | 135.0° |
| C1 | C12 | C13 | H1 | 1.5° | 0.0° |
| C1 | C12 | C17 | H3 | 1.7° | 0.5° |
| C12 | C1 | N2 | H6 | 93.1° | 45.0° |
| S7 | C6 | C5 | H8 | 119.7° | 120.0° |
| S7 | C6 | C5 | H9 | 119.7° | 120.0° |
| S7 | C6 | C5 | C3 | 172.3° | 175.0° |
| S7 | C6 | C5 | C8 | 70.6° | 65.0° |
| S7 | C6 | C5 | H7 | 47.0° | 55.0° |
| S7 | C6 | H8 | H9 | 121.0° | 120.0° |
| O10 | B9 | C1 | O11 | 138.4° | 180.0° |
| O10 | B9 | C1 | N2 | 155.8° | 90.0° |
| O10 | B9 | C1 | H5 | 37.8° | 150.0° |
| O10 | B9 | O11 | H14 | 180.0° | 180.0° |
| C6 | C5 | C3 | N2 | 90.7° | 180.0° |
| C6 | C5 | C3 | C8 | 118.3° | 119.9° |
| C6 | C5 | C3 | H7 | 125.4° | 120.0° |
| C6 | C5 | C8 | H7 | 117.4° | 120.0° |
| C6 | C5 | C3 | O4 | 94.0° | 0.0° |
| C5 | C6 | H8 | H9 | 121.0° | 120.0° |
| C5 | C6 | S7 | H10 | 180.0° | 180.0° |
| C6 | C5 | C8 | H11 | 180.0° | 180.0° |
| C6 | C5 | C8 | H12 | 60.0° | 60.0° |
| C6 | C5 | C8 | H13 | 60.0° | 60.0° |
| B9 | C1 | N2 | H5 | 117.1° | 120.0° |
| B9 | C1 | N2 | C3 | 146.0° | 15.0° |
| B9 | C1 | N2 | H6 | 34.0° | 165.0° |
| C1 | B9 | O11 | H14 | 42.4° | 0.0° |
| C1 | B9 | O10 | H15 | 180.0° | 0.0° |
| N2 | C1 | B9 | O11 | 17.4° | 90.0° |
| C1 | N2 | C3 | H6 | 180.0° | 180.0° |
| C1 | N2 | C3 | C5 | 3.6° | 180.0° |
| C1 | N2 | C3 | O4 | 178.9° | 0.1° |
| O11 | B9 | C1 | H5 | 100.6° | 30.0° |
| O11 | B9 | O10 | H15 | 36.3° | 180.0° |
| N2 | C3 | C5 | O4 | 175.2° | 180.0° |
| N2 | C3 | C5 | C8 | 151.0° | 60.1° |
| C3 | N2 | C1 | H5 | 28.8° | 105.0° |
| N2 | C3 | C5 | H7 | 34.7° | 60.0° |
| C3 | C5 | C8 | H7 | 116.1° | 120.0° |
| C5 | C3 | N2 | H6 | 176.4° | 0.0° |
| C3 | C5 | C6 | H8 | 68.0° | 55.0° |
| C3 | C5 | C6 | H9 | 52.7° | 65.0° |
| C3 | C5 | C8 | H11 | 53.5° | 60.0° |
| C3 | C5 | C8 | H12 | 173.5° | 180.0° |
| C3 | C5 | C8 | H13 | 66.6° | 60.0° |
| C8 | C5 | C3 | O4 | 24.3° | 120.0° |
| C8 | C5 | C6 | H8 | 49.0° | 175.0° |
| C8 | C5 | C6 | H9 | 169.7° | 55.0° |
| C5 | C8 | H11 | H12 | 120.0° | 120.0° |
| C5 | C8 | H11 | H13 | 120.0° | 120.0° |
| C5 | C8 | H12 | H13 | 120.0° | 120.0° |
| O4 | C3 | N2 | H6 | 1.1° | 180.0° |
| O4 | C3 | C5 | H7 | 140.6° | 120.0° |
| H1 | C13 | C14 | H4 | 0.1° | 0.2° |
| H2 | C16 | C17 | H3 | 0.3° | 0.0° |
| H5 | C1 | N2 | H6 | 151.2° | 75.0° |
| H7 | C5 | C6 | H8 | 166.6° | 65.0° |
| H7 | C5 | C6 | H9 | 72.7° | 175.0° |
| H7 | C5 | C8 | H11 | 62.6° | 60.0° |
| H7 | C5 | C8 | H12 | 57.4° | 60.0° |
| H7 | C5 | C8 | H13 | 177.4° | 180.0° |
| H8 | C6 | S7 | H10 | 60.3° | 60.0° |
| H9 | C6 | S7 | H10 | 60.3° | 59.9° |
| H11 | C8 | H12 | H13 | 120.0° | 120.0° |
