BX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.52Å | |
| O10 | B9 | sing | 1.42Å | 1.35Å | |
| S7 | C6 | sing | 1.81Å | 1.85Å | |
| C1 | B9 | sing | 1.57Å | 1.57Å | |
| C1 | N2 | sing | 1.46Å | 1.44Å | |
| B9 | O11 | sing | 1.42Å | 1.34Å | |
| N2 | C3 | sing | 1.35Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C3 | O4 | doub | 1.21Å | 1.20Å | |
| C3 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | C8 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| S7 | H6 | sing | 1.34Å | 1.30Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| O11 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C15 | C16 | 122.2° | 120.0° |
| F18 | C15 | C14 | 119.2° | 120.0° |
| C16 | C15 | C14 | 118.6° | 120.0° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C15 | C16 | H13 | 119.4° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C16 | C17 | C12 | 120.4° | 120.1° |
| C17 | C16 | H13 | 119.4° | 120.0° |
| C16 | C17 | H14 | 119.8° | 119.9° |
| C14 | C13 | C12 | 122.1° | 120.0° |
| C14 | C13 | H11 | 119.0° | 120.0° |
| C13 | C14 | H12 | 120.2° | 120.0° |
| C17 | C12 | C13 | 117.9° | 120.0° |
| C17 | C12 | C1 | 123.0° | 120.0° |
| C12 | C17 | H14 | 119.8° | 120.0° |
| C13 | C12 | C1 | 119.0° | 120.0° |
| C12 | C13 | H11 | 119.0° | 120.0° |
| C12 | C1 | B9 | 116.4° | 109.5° |
| C12 | C1 | N2 | 101.5° | 109.5° |
| C12 | C1 | H1 | 110.3° | 109.5° |
| O10 | B9 | C1 | 119.4° | 120.0° |
| O10 | B9 | O11 | 117.8° | 120.0° |
| B9 | O10 | H10 | 109.5° | 114.0° |
| S7 | C6 | C5 | 118.7° | 109.5° |
| S7 | C6 | H4 | 107.1° | 109.4° |
| S7 | C6 | H5 | 107.1° | 109.5° |
| C6 | S7 | H6 | 102.0° | 103.0° |
| B9 | C1 | N2 | 107.3° | 109.5° |
| C1 | B9 | O11 | 113.4° | 120.0° |
| B9 | C1 | H1 | 109.6° | 109.4° |
| C1 | N2 | C3 | 120.4° | 120.0° |
| N2 | C1 | H1 | 111.5° | 109.5° |
| C1 | N2 | H2 | 119.8° | 120.0° |
| B9 | O11 | H15 | 109.5° | 114.0° |
| N2 | C3 | O4 | 119.1° | 120.0° |
| N2 | C3 | C5 | 115.5° | 120.0° |
| C3 | N2 | H2 | 119.8° | 119.9° |
| C6 | C5 | C3 | 111.4° | 109.5° |
| C6 | C5 | C8 | 115.0° | 109.5° |
| C6 | C5 | H3 | 107.7° | 109.5° |
| C5 | C6 | H4 | 107.1° | 109.5° |
| C5 | C6 | H5 | 107.1° | 109.5° |
| O4 | C3 | C5 | 125.5° | 120.0° |
| C3 | C5 | C8 | 106.4° | 109.5° |
| C3 | C5 | H3 | 107.9° | 109.4° |
| C8 | C5 | H3 | 108.2° | 109.5° |
| C5 | C8 | H7 | 109.5° | 109.5° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H9 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C15 | C16 | C14 | 179.4° | 179.7° |
| F18 | C15 | C16 | C17 | 179.4° | 179.9° |
| F18 | C15 | C14 | C13 | 178.8° | 179.7° |
| F18 | C15 | C14 | H12 | 1.3° | 0.2° |
| F18 | C15 | C16 | H13 | 0.6° | 0.3° |
| C15 | C16 | C17 | H13 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C16 | C17 | C12 | 1.4° | 0.4° |
| C16 | C15 | C14 | H12 | 179.3° | 179.9° |
| C15 | C16 | C17 | H14 | 178.6° | 180.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.2° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 2.5° | 0.0° |
| C15 | C14 | C13 | H11 | 177.4° | 180.0° |
| C14 | C15 | C16 | H13 | 178.7° | 180.0° |
| C16 | C17 | C12 | H14 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.5° | 0.5° |
| C16 | C17 | C12 | C1 | 178.9° | 179.8° |
| C14 | C13 | C12 | C17 | 2.4° | 0.2° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C1 | 179.1° | 180.0° |
| C17 | C12 | C13 | C1 | 178.5° | 179.7° |
| C17 | C12 | C1 | B9 | 104.6° | 165.3° |
| C17 | C12 | C1 | N2 | 139.4° | 45.2° |
| C17 | C12 | C1 | H1 | 21.1° | 74.8° |
| C17 | C12 | C13 | H11 | 177.6° | 179.8° |
| C12 | C17 | C16 | H13 | 178.6° | 179.7° |
| C13 | C12 | C1 | B9 | 77.0° | 15.0° |
| C13 | C12 | C1 | N2 | 39.0° | 135.0° |
| C13 | C12 | C1 | H1 | 157.2° | 105.0° |
| C12 | C13 | C14 | H12 | 177.4° | 179.9° |
| C13 | C12 | C17 | H14 | 179.6° | 180.0° |
| C12 | C1 | B9 | O10 | 56.0° | 90.0° |
| C12 | C1 | B9 | N2 | 112.7° | 120.0° |
| C12 | C1 | B9 | H1 | 126.1° | 120.0° |
| C12 | C1 | N2 | H1 | 117.4° | 120.0° |
| C12 | C1 | B9 | O11 | 158.1° | 90.0° |
| C12 | C1 | N2 | C3 | 86.7° | 135.0° |
| C12 | C1 | N2 | H2 | 93.4° | 45.1° |
| C1 | C12 | C13 | H11 | 0.9° | 0.0° |
| C1 | C12 | C17 | H14 | 1.2° | 0.3° |
| O10 | B9 | C1 | O11 | 145.9° | 180.0° |
| O10 | B9 | C1 | N2 | 56.8° | 30.0° |
| O10 | B9 | C1 | H1 | 178.0° | 150.0° |
| O10 | B9 | O11 | H15 | 180.0° | 180.0° |
| S7 | C6 | C5 | H4 | 121.3° | 120.0° |
| S7 | C6 | C5 | H5 | 121.3° | 120.1° |
| S7 | C6 | C5 | C3 | 107.7° | 175.0° |
| S7 | C6 | C5 | C8 | 131.1° | 65.0° |
| S7 | C6 | C5 | H3 | 10.4° | 55.0° |
| S7 | C6 | H4 | H5 | 115.8° | 120.1° |
| B9 | C1 | N2 | H1 | 120.0° | 120.0° |
| B9 | C1 | N2 | C3 | 150.8° | 105.0° |
| B9 | C1 | N2 | H2 | 29.2° | 74.9° |
| C1 | B9 | O10 | H10 | 180.0° | 0.0° |
| C1 | B9 | O11 | H15 | 33.5° | 0.0° |
| N2 | C1 | B9 | O11 | 89.1° | 150.0° |
| C1 | N2 | C3 | H2 | 180.0° | 179.9° |
| C1 | N2 | C3 | O4 | 4.9° | 0.0° |
| C1 | N2 | C3 | C5 | 175.2° | 180.0° |
| O11 | B9 | C1 | H1 | 32.1° | 30.0° |
| O11 | B9 | O10 | H10 | 35.5° | 180.0° |
| N2 | C3 | C5 | C6 | 99.5° | 180.0° |
| N2 | C3 | O4 | C5 | 179.9° | 180.0° |
| N2 | C3 | C5 | C8 | 134.4° | 60.0° |
| C3 | N2 | C1 | H1 | 30.8° | 15.0° |
| N2 | C3 | C5 | H3 | 18.5° | 60.0° |
| C6 | C5 | C3 | O4 | 80.6° | 0.0° |
| C6 | C5 | C3 | C8 | 126.1° | 120.0° |
| C6 | C5 | C3 | H3 | 118.0° | 120.0° |
| C6 | C5 | C8 | H3 | 120.4° | 120.0° |
| C5 | C6 | H4 | H5 | 115.8° | 120.0° |
| C5 | C6 | S7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C8 | H7 | 180.0° | 60.0° |
| C6 | C5 | C8 | H8 | 60.0° | 60.0° |
| C6 | C5 | C8 | H9 | 60.0° | 180.0° |
| O4 | C3 | C5 | C8 | 45.4° | 120.0° |
| O4 | C3 | N2 | H2 | 175.1° | 179.9° |
| O4 | C3 | C5 | H3 | 161.4° | 120.0° |
| C3 | C5 | C8 | H3 | 115.7° | 120.0° |
| C5 | C3 | N2 | H2 | 4.8° | 0.0° |
| C3 | C5 | C6 | H4 | 131.0° | 55.0° |
| C3 | C5 | C6 | H5 | 13.6° | 65.0° |
| C3 | C5 | C8 | H7 | 56.1° | 180.0° |
| C3 | C5 | C8 | H8 | 176.1° | 60.0° |
| C3 | C5 | C8 | H9 | 63.9° | 59.9° |
| C8 | C5 | C6 | H4 | 9.7° | 175.0° |
| C8 | C5 | C6 | H5 | 107.6° | 55.1° |
| C5 | C8 | H7 | H8 | 120.0° | 120.0° |
| C5 | C8 | H7 | H9 | 120.0° | 120.0° |
| C5 | C8 | H8 | H9 | 120.0° | 120.0° |
| H1 | C1 | N2 | H2 | 149.2° | 165.1° |
| H3 | C5 | C6 | H4 | 110.9° | 65.0° |
| H3 | C5 | C6 | H5 | 131.8° | 175.1° |
| H3 | C5 | C8 | H7 | 59.6° | 60.0° |
| H3 | C5 | C8 | H8 | 60.4° | 180.0° |
| H3 | C5 | C8 | H9 | 179.6° | 60.0° |
| H4 | C6 | S7 | H6 | 58.7° | 60.0° |
| H5 | C6 | S7 | H6 | 58.7° | 60.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H11 | C13 | C14 | H12 | 2.6° | 0.1° |
| H13 | C16 | C17 | H14 | 1.4° | 0.2° |
