T9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | N1 | sing | 1.37Å | 1.41Å | |
| C11 | C2 | sing | 1.50Å | 1.52Å | |
| N1 | C | sing | 1.30Å | 1.35Å | |
| C1 | C | sing | 1.49Å | 1.52Å | |
| C1 | N | sing | 1.45Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| O1 | C18 | doub | 1.22Å | 1.22Å | |
| N | C2 | sing | 1.44Å | 1.47Å | |
| N | C18 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.46Å | 1.48Å | |
| S | C19 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C22 | sing | 1.71Å | 1.73Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | BR | sing | 1.89Å | 1.88Å | |
| C22 | C21 | doub | 1.34Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C15 | 121.3° | 120.3° |
| C14 | C13 | C12 | 120.7° | 120.3° |
| C13 | C14 | H12 | 109.5° | 109.4° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C15 | C16 | 121.4° | 119.6° |
| C15 | C13 | C12 | 118.0° | 119.4° |
| C13 | C15 | H15 | 119.3° | 120.1° |
| C15 | C16 | C17 | 119.8° | 121.5° |
| C16 | C15 | H15 | 119.3° | 120.2° |
| C15 | C16 | H21 | 120.1° | 119.2° |
| C13 | C12 | C11 | 122.2° | 121.4° |
| C13 | C12 | H11 | 118.9° | 119.4° |
| C16 | C17 | C11 | 120.0° | 118.5° |
| C16 | C17 | N1 | 118.9° | 115.0° |
| C17 | C16 | H21 | 120.1° | 119.3° |
| C12 | C11 | C17 | 118.7° | 119.6° |
| C12 | C11 | C2 | 119.2° | 115.9° |
| C11 | C12 | H11 | 118.9° | 119.3° |
| C11 | C17 | N1 | 121.0° | 126.5° |
| C17 | C11 | C2 | 122.0° | 124.5° |
| C17 | N1 | C | 126.3° | 136.7° |
| C17 | N1 | H5 | 116.8° | 111.7° |
| C11 | C2 | N | 114.8° | 114.5° |
| C11 | C2 | C3 | 108.6° | 108.5° |
| C11 | C2 | H20 | 105.9° | 108.5° |
| N1 | C | C1 | 119.6° | 126.5° |
| N1 | C | O | 121.1° | 116.7° |
| C | N1 | H5 | 116.9° | 111.6° |
| C | C1 | N | 115.5° | 110.2° |
| C1 | C | O | 119.2° | 116.7° |
| C | C1 | H18 | 107.9° | 109.3° |
| C | C1 | H19 | 107.9° | 109.4° |
| C1 | N | C2 | 116.9° | 123.0° |
| C1 | N | C18 | 119.1° | 118.7° |
| N | C1 | H18 | 107.9° | 109.4° |
| N | C1 | H19 | 107.9° | 109.4° |
| O1 | C18 | N | 121.0° | 120.0° |
| O1 | C18 | C19 | 119.2° | 120.0° |
| C2 | N | C18 | 122.0° | 118.3° |
| N | C2 | C3 | 114.4° | 108.8° |
| N | C2 | H20 | 106.5° | 108.3° |
| N | C18 | C19 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | C10 | 121.7° | 120.0° |
| C3 | C2 | H20 | 105.8° | 108.2° |
| C18 | C19 | S | 115.4° | 125.5° |
| C18 | C19 | C20 | 132.5° | 125.4° |
| C19 | S | C22 | 91.0° | 91.6° |
| S | C19 | C20 | 110.5° | 109.1° |
| S | C22 | BR | 119.5° | 124.5° |
| S | C22 | C21 | 113.7° | 110.9° |
| C19 | C20 | C21 | 113.1° | 113.3° |
| C19 | C20 | H17 | 123.4° | 123.3° |
| C4 | C3 | C10 | 118.2° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.1° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| C3 | C10 | C8 | 121.5° | 120.0° |
| C3 | C10 | H10 | 119.3° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | C7 | 118.3° | 119.9° |
| C5 | C4 | H1 | 119.2° | 120.0° |
| BR | C22 | C21 | 126.7° | 124.6° |
| C22 | C21 | C20 | 111.8° | 115.1° |
| C22 | C21 | H16 | 124.1° | 122.4° |
| C20 | C21 | H16 | 124.1° | 122.4° |
| C21 | C20 | H17 | 123.5° | 123.4° |
| C10 | C8 | C7 | 118.3° | 120.0° |
| C10 | C8 | C9 | 120.9° | 120.0° |
| C8 | C10 | H10 | 119.2° | 120.0° |
| C6 | C5 | C7 | 120.8° | 120.0° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.4° | 109.5° |
| C5 | C6 | H4 | 109.4° | 109.4° |
| C5 | C7 | C8 | 121.9° | 120.0° |
| C5 | C7 | H6 | 119.0° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C8 | C7 | H6 | 119.1° | 120.0° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C15 | C12 | 177.5° | 179.9° |
| C14 | C13 | C15 | C16 | 175.8° | 180.0° |
| C14 | C13 | C12 | C11 | 176.8° | 179.9° |
| C14 | C13 | C12 | H11 | 3.2° | 0.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 4.3° | 0.0° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 1.2° | 0.1° |
| C15 | C13 | C12 | C11 | 0.7° | 0.0° |
| C15 | C13 | C12 | H11 | 179.3° | 179.9° |
| C15 | C13 | C14 | H12 | 91.3° | 90.1° |
| C15 | C13 | C14 | H13 | 148.7° | 29.9° |
| C15 | C13 | C14 | H14 | 28.7° | 150.0° |
| C13 | C15 | C16 | H21 | 178.8° | 180.0° |
| C16 | C15 | C13 | C12 | 1.8° | 0.1° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | C11 | 0.3° | 0.1° |
| C15 | C16 | C17 | N1 | 177.5° | 179.8° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C17 | 0.8° | 0.2° |
| C13 | C12 | C11 | C2 | 177.0° | 179.8° |
| C12 | C13 | C14 | H12 | 91.3° | 90.0° |
| C12 | C13 | C14 | H13 | 28.8° | 150.0° |
| C12 | C13 | C14 | H14 | 148.7° | 30.0° |
| C12 | C13 | C15 | H15 | 178.2° | 179.9° |
| C16 | C17 | C11 | C12 | 1.3° | 0.3° |
| C16 | C17 | C11 | N1 | 177.8° | 180.0° |
| C16 | C17 | C11 | C2 | 177.4° | 179.8° |
| C16 | C17 | N1 | C | 139.9° | 164.4° |
| C16 | C17 | N1 | H5 | 40.1° | 16.0° |
| C17 | C16 | C15 | H15 | 178.7° | 180.0° |
| C12 | C11 | C17 | C2 | 176.1° | 180.0° |
| C12 | C11 | C17 | N1 | 176.5° | 179.7° |
| C12 | C11 | C2 | N | 110.8° | 145.2° |
| C12 | C11 | C2 | C3 | 119.7° | 93.0° |
| C12 | C11 | C2 | H20 | 6.4° | 24.2° |
| C11 | C17 | N1 | C | 37.9° | 15.6° |
| C17 | C11 | C2 | N | 65.3° | 34.7° |
| C17 | C11 | C2 | C3 | 64.3° | 87.0° |
| C11 | C17 | N1 | H5 | 142.1° | 164.0° |
| C17 | C11 | C12 | H11 | 179.2° | 179.9° |
| C17 | C11 | C2 | H20 | 177.6° | 155.7° |
| C11 | C17 | C16 | H21 | 179.6° | 179.8° |
| N1 | C17 | C11 | C2 | 0.4° | 0.3° |
| C17 | N1 | C | H5 | 180.0° | 179.6° |
| C17 | N1 | C | C1 | 12.0° | 19.4° |
| C17 | N1 | C | O | 170.5° | 160.7° |
| N1 | C17 | C16 | H21 | 2.5° | 0.2° |
| C11 | C2 | N | C1 | 45.8° | 76.0° |
| C11 | C2 | N | C3 | 126.6° | 121.5° |
| C11 | C2 | N | H20 | 116.8° | 121.1° |
| C11 | C2 | N | C18 | 118.0° | 104.6° |
| C11 | C2 | C3 | H20 | 113.3° | 117.4° |
| C11 | C2 | C3 | C4 | 42.3° | 59.6° |
| C11 | C2 | C3 | C10 | 141.8° | 119.8° |
| C2 | C11 | C12 | H11 | 3.0° | 0.1° |
| N1 | C | C1 | O | 177.6° | 180.0° |
| N1 | C | C1 | N | 69.6° | 34.5° |
| N1 | C | C1 | H18 | 169.5° | 154.7° |
| N1 | C | C1 | H19 | 51.3° | 85.7° |
| C | C1 | N | H18 | 120.9° | 120.1° |
| C | C1 | N | H19 | 120.9° | 120.3° |
| C | C1 | N | C2 | 31.7° | 70.4° |
| C | C1 | N | C18 | 164.0° | 110.3° |
| C1 | C | N1 | H5 | 168.0° | 160.2° |
| C | C1 | H18 | H19 | 117.3° | 119.6° |
| N | C1 | C | O | 112.9° | 145.5° |
| C1 | N | C18 | O1 | 10.7° | 6.4° |
| C1 | N | C2 | C18 | 163.8° | 179.4° |
| C1 | N | C2 | C3 | 80.9° | 45.5° |
| C1 | N | C18 | C19 | 170.4° | 173.7° |
| N | C1 | H18 | H19 | 117.2° | 119.7° |
| C1 | N | C2 | H20 | 162.6° | 162.9° |
| O | C | N1 | H5 | 9.5° | 19.7° |
| O | C | C1 | H18 | 8.0° | 25.3° |
| O | C | C1 | H19 | 126.3° | 94.2° |
| O1 | C18 | N | C2 | 152.7° | 174.2° |
| O1 | C18 | N | C19 | 178.9° | 179.9° |
| O1 | C18 | C19 | S | 19.1° | 140.5° |
| O1 | C18 | C19 | C20 | 144.5° | 39.8° |
| N | C2 | C3 | H20 | 116.9° | 117.4° |
| C2 | N | C18 | C19 | 26.2° | 5.7° |
| N | C2 | C3 | C4 | 172.1° | 65.6° |
| N | C2 | C3 | C10 | 12.0° | 115.1° |
| C2 | N | C1 | H18 | 152.6° | 169.5° |
| C2 | N | C1 | H19 | 89.2° | 49.9° |
| C18 | N | C2 | C3 | 115.3° | 133.9° |
| N | C18 | C19 | S | 159.8° | 39.4° |
| N | C18 | C19 | C20 | 36.6° | 140.3° |
| C18 | N | C1 | H18 | 43.1° | 9.9° |
| C18 | N | C1 | H19 | 75.1° | 129.5° |
| C18 | N | C2 | H20 | 1.2° | 16.5° |
| C2 | C3 | C4 | C10 | 176.1° | 179.4° |
| C2 | C3 | C4 | C5 | 174.4° | 180.0° |
| C2 | C3 | C10 | C8 | 176.0° | 180.0° |
| C2 | C3 | C4 | H1 | 5.6° | 0.3° |
| C2 | C3 | C10 | H10 | 4.0° | 0.3° |
| C18 | C19 | S | C20 | 167.2° | 179.7° |
| C18 | C19 | S | C22 | 166.9° | 180.0° |
| C18 | C19 | C20 | C21 | 164.1° | 179.9° |
| C18 | C19 | C20 | H17 | 15.9° | 0.0° |
| C19 | S | C22 | BR | 177.5° | 180.0° |
| C19 | S | C22 | C21 | 0.3° | 0.0° |
| S | C19 | C20 | C21 | 0.1° | 0.4° |
| S | C19 | C20 | H17 | 179.9° | 179.7° |
| C22 | S | C19 | C20 | 0.2° | 0.2° |
| S | C22 | BR | C21 | 177.5° | 180.0° |
| S | C22 | C21 | C20 | 0.3° | 0.2° |
| S | C22 | C21 | H16 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.4° |
| C19 | C20 | C21 | H17 | 180.0° | 179.9° |
| C19 | C20 | C21 | H16 | 179.9° | 179.8° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C10 | C8 | 0.0° | 0.6° |
| C3 | C4 | C5 | C6 | 177.1° | 179.7° |
| C3 | C4 | C5 | C7 | 1.5° | 0.2° |
| C4 | C3 | C10 | H10 | 180.0° | 179.7° |
| C4 | C3 | C2 | H20 | 71.0° | 177.0° |
| C10 | C3 | C4 | C5 | 1.7° | 0.6° |
| C3 | C10 | C8 | H10 | 180.0° | 179.8° |
| C3 | C10 | C8 | C7 | 1.7° | 0.2° |
| C3 | C10 | C8 | C9 | 173.7° | 179.7° |
| C10 | C3 | C4 | H1 | 178.3° | 179.7° |
| C10 | C3 | C2 | H20 | 104.9° | 2.4° |
| C4 | C5 | C6 | C7 | 178.5° | 179.9° |
| C4 | C5 | C7 | C8 | 0.4° | 0.1° |
| C4 | C5 | C6 | H2 | 90.8° | 90.0° |
| C4 | C5 | C6 | H3 | 149.3° | 150.0° |
| C4 | C5 | C6 | H4 | 29.2° | 30.0° |
| C4 | C5 | C7 | H6 | 179.6° | 180.0° |
| BR | C22 | C21 | C20 | 177.3° | 179.7° |
| BR | C22 | C21 | H16 | 2.7° | 0.0° |
| C22 | C21 | C20 | H16 | 180.0° | 179.8° |
| C22 | C21 | C20 | H17 | 179.9° | 179.7° |
| C10 | C8 | C7 | C5 | 2.0° | 0.1° |
| C10 | C8 | C7 | C9 | 175.5° | 179.9° |
| C10 | C8 | C7 | H6 | 178.0° | 180.0° |
| C10 | C8 | C9 | H7 | 92.3° | 89.9° |
| C10 | C8 | C9 | H8 | 147.7° | 30.1° |
| C10 | C8 | C9 | H9 | 27.7° | 150.0° |
| C6 | C5 | C7 | C8 | 178.9° | 180.0° |
| C6 | C5 | C4 | H1 | 2.9° | 0.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 1.0° | 0.1° |
| C5 | C7 | C8 | H6 | 180.0° | 179.9° |
| C5 | C7 | C8 | C9 | 173.5° | 180.0° |
| C7 | C5 | C4 | H1 | 178.5° | 179.9° |
| C7 | C5 | C6 | H2 | 90.7° | 89.9° |
| C7 | C5 | C6 | H3 | 29.3° | 30.1° |
| C7 | C5 | C6 | H4 | 149.3° | 150.1° |
| C7 | C8 | C9 | H7 | 92.3° | 90.0° |
| C7 | C8 | C9 | H8 | 27.7° | 150.0° |
| C7 | C8 | C9 | H9 | 147.7° | 30.1° |
| C7 | C8 | C10 | H10 | 178.3° | 180.0° |
| C9 | C8 | C7 | H6 | 6.5° | 0.1° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H9 | 120.0° | 120.1° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 6.3° | 0.1° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H15 | C15 | C16 | H21 | 1.3° | 0.0° |
| H16 | C21 | C20 | H17 | 0.1° | 0.1° |
