B9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N24 | C23 | trip | 1.14Å | 1.16Å | |
| C23 | C19 | sing | 1.43Å | 1.41Å | |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | BR2 | sing | 1.89Å | 1.90Å | |
| C21 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.39Å | |
| O15 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N25 | sing | 1.47Å | 1.45Å | |
| C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.49Å | |
| N25 | C26 | sing | 1.35Å | 1.38Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| O27 | C26 | doub | 1.21Å | 1.22Å | |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| F30 | C28 | sing | 1.40Å | 1.36Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | F31 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| N25 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | C23 | C19 | 178.1° | 180.0° |
| C23 | C19 | C20 | 120.6° | 120.1° |
| C23 | C19 | C18 | 118.3° | 120.1° |
| C20 | C19 | C18 | 121.2° | 119.8° |
| C19 | C20 | C21 | 118.5° | 119.9° |
| C19 | C20 | H12 | 120.8° | 120.1° |
| C19 | C18 | C17 | 119.9° | 119.9° |
| C19 | C18 | H16 | 120.1° | 120.0° |
| C20 | C21 | BR2 | 119.0° | 120.0° |
| C20 | C21 | C16 | 120.9° | 120.1° |
| C21 | C20 | H12 | 120.7° | 120.0° |
| C18 | C17 | C16 | 119.6° | 120.2° |
| C18 | C17 | H15 | 120.2° | 119.9° |
| C17 | C18 | H16 | 120.1° | 120.1° |
| BR2 | C21 | C16 | 120.1° | 120.0° |
| C21 | C16 | C17 | 119.9° | 120.2° |
| C21 | C16 | O15 | 116.2° | 119.9° |
| C17 | C16 | O15 | 123.9° | 120.0° |
| C16 | C17 | H15 | 120.2° | 120.0° |
| C16 | O15 | C4 | 116.5° | 117.0° |
| O15 | C4 | C6 | 108.9° | 109.5° |
| O15 | C4 | C2 | 105.6° | 109.5° |
| O15 | C4 | H14 | 111.2° | 109.5° |
| C6 | C4 | C2 | 111.2° | 109.4° |
| C4 | C6 | C11 | 122.6° | 120.8° |
| C4 | C6 | C7 | 122.2° | 120.8° |
| C6 | C4 | H14 | 110.1° | 109.4° |
| C4 | C2 | C1 | 112.2° | 109.5° |
| C4 | C2 | N25 | 113.5° | 109.5° |
| C4 | C2 | H4 | 106.6° | 109.5° |
| C2 | C4 | H14 | 109.8° | 109.5° |
| C1 | C2 | N25 | 110.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.8° | 109.5° |
| C11 | C6 | C7 | 115.2° | 118.4° |
| C6 | C11 | N10 | 123.9° | 119.1° |
| C6 | C11 | H6 | 118.0° | 120.5° |
| C6 | C7 | N8 | 122.9° | 119.1° |
| C6 | C7 | H5 | 118.5° | 120.5° |
| C11 | N10 | C9 | 116.6° | 120.8° |
| N10 | C11 | H6 | 118.1° | 120.5° |
| C2 | N25 | C26 | 119.9° | 120.0° |
| N25 | C2 | H4 | 107.5° | 109.5° |
| C2 | N25 | H13 | 120.0° | 120.0° |
| C7 | N8 | C9 | 117.6° | 120.8° |
| N8 | C7 | H5 | 118.5° | 120.4° |
| N10 | C9 | N8 | 123.8° | 121.8° |
| N10 | C9 | C12 | 118.6° | 119.1° |
| N8 | C9 | C12 | 117.6° | 119.1° |
| C9 | C12 | C13 | 121.6° | 117.5° |
| C9 | C12 | C14 | 121.2° | 117.5° |
| C9 | C12 | H7 | 114.6° | 115.6° |
| N25 | C26 | O27 | 124.1° | 120.0° |
| N25 | C26 | C28 | 115.8° | 120.0° |
| C26 | N25 | H13 | 120.1° | 120.0° |
| C12 | C13 | C14 | 60.1° | 60.0° |
| C13 | C12 | C14 | 59.9° | 60.0° |
| C13 | C12 | H7 | 114.4° | 117.5° |
| C12 | C13 | H8 | 120.0° | 117.5° |
| C12 | C13 | H9 | 120.0° | 117.5° |
| C13 | C14 | C12 | 60.0° | 60.0° |
| C14 | C13 | H8 | 120.0° | 117.5° |
| C14 | C13 | H9 | 120.0° | 117.5° |
| C13 | C14 | H10 | 120.0° | 117.5° |
| C13 | C14 | H11 | 120.0° | 117.5° |
| C14 | C12 | H7 | 114.3° | 117.5° |
| C12 | C14 | H10 | 120.0° | 117.5° |
| C12 | C14 | H11 | 120.0° | 117.5° |
| O27 | C26 | C28 | 120.1° | 120.0° |
| C26 | C28 | F30 | 116.7° | 109.5° |
| C26 | C28 | C29 | 109.3° | 109.5° |
| C26 | C28 | F31 | 108.4° | 109.5° |
| F30 | C28 | C29 | 106.6° | 109.5° |
| F30 | C28 | F31 | 107.1° | 109.5° |
| C29 | C28 | F31 | 108.5° | 109.4° |
| C28 | C29 | H17 | 109.5° | 109.5° |
| C28 | C29 | H18 | 109.4° | 109.5° |
| C28 | C29 | H19 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 115.6° |
| H10 | C14 | H11 | 109.4° | 115.6° |
| H17 | C29 | H18 | 109.5° | 109.4° |
| H17 | C29 | H19 | 109.5° | 109.4° |
| H18 | C29 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C23 | C19 | C20 | 170.4° | 44.9° |
| N24 | C23 | C19 | C18 | 8.5° | 134.9° |
| C23 | C19 | C20 | C18 | 178.9° | 179.7° |
| C23 | C19 | C20 | C21 | 179.1° | 180.0° |
| C23 | C19 | C18 | C17 | 179.3° | 180.0° |
| C23 | C19 | C20 | H12 | 0.9° | 0.3° |
| C23 | C19 | C18 | H16 | 0.7° | 0.3° |
| C19 | C20 | C21 | H12 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.3° | 0.3° |
| C19 | C20 | C21 | BR2 | 179.7° | 180.0° |
| C19 | C20 | C21 | C16 | 0.4° | 0.0° |
| C20 | C19 | C18 | H16 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | C17 | H16 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.6° | 0.1° |
| C18 | C19 | C20 | H12 | 179.8° | 180.0° |
| C19 | C18 | C17 | H15 | 179.4° | 180.0° |
| C20 | C21 | BR2 | C16 | 179.2° | 179.9° |
| C20 | C21 | C16 | C17 | 0.8° | 0.3° |
| C20 | C21 | C16 | O15 | 178.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.9° | 0.3° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | O15 | 178.9° | 180.0° |
| BR2 | C21 | C16 | C17 | 180.0° | 179.7° |
| BR2 | C21 | C16 | O15 | 1.9° | 0.1° |
| BR2 | C21 | C20 | H12 | 0.4° | 0.2° |
| C21 | C16 | C17 | O15 | 178.0° | 179.7° |
| C21 | C16 | O15 | C4 | 163.7° | 174.0° |
| C16 | C21 | C20 | H12 | 179.6° | 179.7° |
| C21 | C16 | C17 | H15 | 179.2° | 179.7° |
| C17 | C16 | O15 | C4 | 18.3° | 5.7° |
| C16 | C17 | C18 | H16 | 179.4° | 179.7° |
| C16 | O15 | C4 | C6 | 81.5° | 140.6° |
| C16 | O15 | C4 | C2 | 159.0° | 99.5° |
| C16 | O15 | C4 | H14 | 40.0° | 20.6° |
| O15 | C16 | C17 | H15 | 1.1° | 0.0° |
| O15 | C4 | C6 | C2 | 115.9° | 120.0° |
| O15 | C4 | C6 | H14 | 122.2° | 120.0° |
| O15 | C4 | C2 | H14 | 120.0° | 120.0° |
| O15 | C4 | C2 | C1 | 71.3° | 60.0° |
| O15 | C4 | C6 | C11 | 29.5° | 145.0° |
| O15 | C4 | C6 | C7 | 149.9° | 35.0° |
| O15 | C4 | C2 | N25 | 163.3° | 180.0° |
| O15 | C4 | C2 | H4 | 45.2° | 60.0° |
| C6 | C4 | C2 | H14 | 122.1° | 119.9° |
| C6 | C4 | C2 | C1 | 170.7° | 180.0° |
| C4 | C6 | C11 | C7 | 179.4° | 180.0° |
| C4 | C6 | C11 | N10 | 179.5° | 179.4° |
| C6 | C4 | C2 | N25 | 45.3° | 60.0° |
| C4 | C6 | C7 | N8 | 179.9° | 180.0° |
| C6 | C4 | C2 | H4 | 72.8° | 60.1° |
| C4 | C6 | C7 | H5 | 0.1° | 0.3° |
| C4 | C6 | C11 | H6 | 0.5° | 0.3° |
| C4 | C2 | C1 | N25 | 127.3° | 120.0° |
| C4 | C2 | C1 | H4 | 116.4° | 120.0° |
| C2 | C4 | C6 | C11 | 86.5° | 95.0° |
| C2 | C4 | C6 | C7 | 94.2° | 85.0° |
| C4 | C2 | N25 | H4 | 117.6° | 120.0° |
| C4 | C2 | N25 | C26 | 105.2° | 155.0° |
| C4 | C2 | C1 | H1 | 180.0° | 59.9° |
| C4 | C2 | C1 | H2 | 60.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C4 | C2 | N25 | H13 | 74.8° | 25.0° |
| C1 | C2 | N25 | H4 | 115.9° | 120.0° |
| C1 | C2 | N25 | C26 | 128.2° | 85.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N25 | H13 | 51.8° | 94.9° |
| C1 | C2 | C4 | H14 | 48.7° | 60.0° |
| C6 | C11 | N10 | H6 | 180.0° | 179.1° |
| C11 | C6 | C7 | N8 | 0.5° | 0.0° |
| C6 | C11 | N10 | C9 | 0.3° | 0.9° |
| C11 | C6 | C7 | H5 | 179.5° | 179.7° |
| C11 | C6 | C4 | H14 | 151.6° | 25.0° |
| C7 | C6 | C11 | N10 | 0.1° | 0.6° |
| C6 | C7 | N8 | H5 | 180.0° | 179.7° |
| C6 | C7 | N8 | C9 | 0.5° | 0.3° |
| C7 | C6 | C11 | H6 | 179.9° | 179.7° |
| C7 | C6 | C4 | H14 | 27.7° | 155.0° |
| C11 | N10 | C9 | N8 | 0.3° | 0.6° |
| C11 | N10 | C9 | C12 | 179.3° | 179.4° |
| C2 | N25 | C26 | H13 | 180.0° | 179.9° |
| C2 | N25 | C26 | O27 | 8.6° | 0.0° |
| C2 | N25 | C26 | C28 | 171.8° | 180.0° |
| N25 | C2 | C1 | H1 | 52.7° | 60.1° |
| N25 | C2 | C1 | H2 | 67.3° | 180.0° |
| N25 | C2 | C1 | H3 | 172.7° | 60.0° |
| N25 | C2 | C4 | H14 | 76.7° | 60.0° |
| C7 | N8 | C9 | N10 | 0.1° | 0.0° |
| C7 | N8 | C9 | C12 | 179.6° | 180.0° |
| N10 | C9 | N8 | C12 | 179.6° | 180.0° |
| N10 | C9 | C12 | C13 | 38.5° | 8.6° |
| N10 | C9 | C12 | C14 | 33.0° | 60.0° |
| C9 | N10 | C11 | H6 | 179.7° | 180.0° |
| N10 | C9 | C12 | H7 | 176.9° | 154.3° |
| N8 | C9 | C12 | C13 | 141.9° | 171.4° |
| N8 | C9 | C12 | C14 | 146.6° | 120.0° |
| C9 | N8 | C7 | H5 | 179.5° | 180.0° |
| N8 | C9 | C12 | H7 | 2.7° | 25.7° |
| C9 | C12 | C13 | C14 | 110.3° | 107.5° |
| C9 | C12 | C13 | H7 | 144.6° | 145.0° |
| C9 | C12 | C14 | H7 | 144.0° | 145.1° |
| C9 | C12 | C13 | H8 | 0.8° | 0.0° |
| C9 | C12 | C13 | H9 | 140.2° | 145.0° |
| C9 | C12 | C14 | H10 | 1.4° | 145.1° |
| C9 | C12 | C14 | H11 | 139.6° | 0.0° |
| N25 | C26 | O27 | C28 | 179.6° | 180.0° |
| N25 | C26 | C28 | F30 | 7.1° | 34.9° |
| N25 | C26 | C28 | C29 | 113.8° | 155.0° |
| N25 | C26 | C28 | F31 | 128.1° | 85.1° |
| C26 | N25 | C2 | H4 | 12.3° | 35.0° |
| C12 | C13 | C14 | H8 | 109.5° | 107.5° |
| C12 | C13 | C14 | H9 | 109.5° | 107.4° |
| C13 | C12 | C14 | H7 | 105.1° | 107.5° |
| C12 | C13 | H8 | H9 | 144.6° | 145.7° |
| C12 | C13 | C14 | H10 | 109.5° | 107.5° |
| C12 | C13 | C14 | H11 | 109.5° | 107.5° |
| C14 | C13 | H8 | H9 | 144.7° | 145.7° |
| C13 | C14 | H10 | H11 | 144.8° | 145.7° |
| C12 | C14 | H10 | H11 | 144.7° | 145.7° |
| O27 | C26 | C28 | F30 | 172.4° | 145.0° |
| O27 | C26 | C28 | C29 | 66.6° | 25.0° |
| O27 | C26 | C28 | F31 | 51.5° | 95.0° |
| O27 | C26 | N25 | H13 | 171.4° | 179.9° |
| C26 | C28 | F30 | C29 | 122.4° | 120.0° |
| C26 | C28 | F30 | F31 | 121.6° | 120.0° |
| C26 | C28 | C29 | F31 | 118.1° | 120.0° |
| C28 | C26 | N25 | H13 | 8.2° | 0.1° |
| C26 | C28 | C29 | H17 | 180.0° | 60.0° |
| C26 | C28 | C29 | H18 | 60.0° | 180.0° |
| C26 | C28 | C29 | H19 | 60.0° | 59.9° |
| F30 | C28 | C29 | F31 | 115.0° | 120.0° |
| F30 | C28 | C29 | H17 | 53.1° | 60.0° |
| F30 | C28 | C29 | H18 | 173.1° | 60.0° |
| F30 | C28 | C29 | H19 | 66.9° | 180.0° |
| C28 | C29 | H17 | H18 | 120.0° | 120.0° |
| C28 | C29 | H17 | H19 | 120.0° | 120.0° |
| C28 | C29 | H18 | H19 | 120.0° | 120.1° |
| F31 | C28 | C29 | H17 | 61.9° | 180.0° |
| F31 | C28 | C29 | H18 | 58.0° | 60.0° |
| F31 | C28 | C29 | H19 | 178.1° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 63.6° | 180.0° |
| H2 | C1 | C2 | H4 | 176.4° | 60.0° |
| H3 | C1 | C2 | H4 | 56.4° | 59.9° |
| H4 | C2 | N25 | H13 | 167.7° | 145.1° |
| H4 | C2 | C4 | H14 | 165.2° | 180.0° |
| H7 | C12 | C13 | H8 | 145.4° | 145.0° |
| H7 | C12 | C13 | H9 | 4.5° | 0.0° |
| H7 | C12 | C14 | H10 | 145.4° | 0.0° |
| H7 | C12 | C14 | H11 | 4.4° | 145.1° |
| H8 | C13 | C14 | H10 | 0.1° | 145.0° |
| H8 | C13 | C14 | H11 | 141.0° | 0.0° |
| H9 | C13 | C14 | H10 | 141.0° | 0.1° |
| H9 | C13 | C14 | H11 | 0.1° | 145.1° |
| H15 | C17 | C18 | H16 | 0.6° | 0.3° |
| H17 | C29 | H18 | H19 | 120.0° | 119.9° |
