TJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.47Å | 1.52Å | |
| C07 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | BR5 | sing | 1.89Å | 1.97Å | |
| C04 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | N10 | sing | 1.40Å | 1.46Å | |
| N10 | C20 | sing | 1.37Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C11 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C07 | 122.6° | 120.1° |
| C02 | C03 | C04 | 115.3° | 120.1° |
| C03 | C02 | H1 | 123.4° | 120.0° |
| C03 | C02 | O1 | 113.3° | 120.0° |
| C03 | C07 | C08 | 118.6° | 119.9° |
| C07 | C03 | C04 | 122.1° | 119.8° |
| C03 | C07 | H5 | 120.7° | 120.1° |
| C07 | C08 | C09 | 119.5° | 120.1° |
| C08 | C07 | H5 | 120.7° | 120.0° |
| C07 | C08 | H6 | 120.3° | 119.9° |
| C03 | C04 | BR5 | 122.6° | 120.1° |
| C03 | C04 | C06 | 118.1° | 119.8° |
| C08 | C09 | C06 | 121.2° | 120.2° |
| C08 | C09 | N10 | 121.8° | 119.9° |
| C09 | C08 | H6 | 120.2° | 119.9° |
| BR5 | C04 | C06 | 119.4° | 120.1° |
| C04 | C06 | C09 | 120.4° | 120.1° |
| C04 | C06 | H4 | 119.8° | 119.9° |
| C06 | C09 | N10 | 116.9° | 119.9° |
| C09 | C06 | H4 | 119.8° | 120.0° |
| C09 | N10 | C20 | 125.0° | 126.6° |
| C09 | N10 | C11 | 127.0° | 126.5° |
| C20 | N10 | C11 | 108.0° | 106.9° |
| N10 | C20 | C19 | 107.9° | 107.0° |
| N10 | C20 | H13 | 126.1° | 126.5° |
| N10 | C11 | C12 | 128.8° | 125.9° |
| N10 | C11 | N18 | 107.9° | 108.3° |
| C14 | C13 | C12 | 120.7° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C14 | C13 | H7 | 119.6° | 120.1° |
| C13 | C14 | H8 | 119.8° | 119.9° |
| C13 | C12 | C11 | 121.7° | 120.2° |
| C13 | C12 | C17 | 118.9° | 119.7° |
| C12 | C13 | H7 | 119.6° | 120.0° |
| C20 | C19 | N18 | 108.4° | 108.5° |
| C20 | C19 | H12 | 125.8° | 125.7° |
| C19 | C20 | H13 | 126.1° | 126.5° |
| C14 | C15 | C16 | 118.6° | 120.3° |
| C15 | C14 | H8 | 119.8° | 119.9° |
| C14 | C15 | H9 | 120.7° | 119.8° |
| C12 | C11 | N18 | 123.3° | 125.8° |
| C11 | C12 | C17 | 119.3° | 120.1° |
| C11 | N18 | C19 | 107.8° | 109.3° |
| C12 | C17 | C16 | 120.1° | 119.9° |
| C12 | C17 | H11 | 120.0° | 120.1° |
| N18 | C19 | H12 | 125.8° | 125.8° |
| C15 | C16 | C17 | 121.2° | 120.2° |
| C16 | C15 | H9 | 120.7° | 119.9° |
| C15 | C16 | H10 | 119.4° | 119.9° |
| C17 | C16 | H10 | 119.4° | 120.0° |
| C16 | C17 | H11 | 119.9° | 120.0° |
| H1 | C02 | O1 | 123.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C07 | C04 | 179.6° | 179.8° |
| C02 | C03 | C07 | C08 | 179.4° | 180.0° |
| C02 | C03 | C04 | BR5 | 0.2° | 0.0° |
| C02 | C03 | C04 | C06 | 179.8° | 180.0° |
| C03 | C02 | H1 | O1 | 180.0° | 179.6° |
| C02 | C03 | C07 | H5 | 0.6° | 0.1° |
| C03 | C07 | C08 | H5 | 180.0° | 180.0° |
| C03 | C07 | C08 | C09 | 0.9° | 0.1° |
| C07 | C03 | C04 | BR5 | 179.5° | 179.8° |
| C07 | C03 | C04 | C06 | 0.2° | 0.2° |
| C07 | C03 | C02 | H1 | 148.4° | 0.2° |
| C03 | C07 | C08 | H6 | 179.1° | 180.0° |
| C07 | C03 | C02 | O1 | 31.6° | 179.4° |
| C08 | C07 | C03 | C04 | 1.0° | 0.2° |
| C07 | C08 | C09 | H6 | 180.0° | 180.0° |
| C07 | C08 | C09 | C06 | 0.0° | 0.3° |
| C07 | C08 | C09 | N10 | 179.8° | 180.0° |
| C03 | C04 | BR5 | C06 | 179.7° | 180.0° |
| C03 | C04 | C06 | C09 | 0.7° | 0.1° |
| C04 | C03 | C02 | H1 | 31.2° | 180.0° |
| C03 | C04 | C06 | H4 | 179.3° | 179.9° |
| C04 | C03 | C07 | H5 | 179.0° | 179.8° |
| C04 | C03 | C02 | O1 | 148.8° | 0.4° |
| C08 | C09 | C06 | C04 | 0.8° | 0.3° |
| C08 | C09 | C06 | N10 | 179.8° | 179.7° |
| C08 | C09 | N10 | C20 | 53.9° | 56.7° |
| C08 | C09 | N10 | C11 | 126.1° | 123.3° |
| C08 | C09 | C06 | H4 | 179.2° | 179.7° |
| C09 | C08 | C07 | H5 | 179.1° | 180.0° |
| BR5 | C04 | C06 | C09 | 179.6° | 180.0° |
| BR5 | C04 | C06 | H4 | 0.4° | 0.0° |
| C04 | C06 | C09 | H4 | 180.0° | 180.0° |
| C04 | C06 | C09 | N10 | 179.4° | 180.0° |
| C06 | C09 | N10 | C20 | 125.9° | 123.0° |
| C06 | C09 | N10 | C11 | 54.2° | 57.0° |
| C06 | C09 | C08 | H6 | 180.0° | 179.7° |
| C09 | N10 | C20 | C11 | 180.0° | 180.0° |
| C09 | N10 | C20 | C19 | 180.0° | 179.9° |
| C09 | N10 | C11 | C12 | 0.1° | 0.0° |
| C09 | N10 | C11 | N18 | 179.9° | 179.8° |
| N10 | C09 | C06 | H4 | 0.6° | 0.0° |
| N10 | C09 | C08 | H6 | 0.2° | 0.0° |
| C09 | N10 | C20 | H13 | 0.0° | 0.1° |
| N10 | C20 | C19 | H13 | 180.0° | 180.0° |
| C20 | N10 | C11 | C12 | 179.9° | 180.0° |
| C20 | N10 | C11 | N18 | 0.1° | 0.2° |
| N10 | C20 | C19 | N18 | 0.2° | 0.0° |
| N10 | C20 | C19 | H12 | 179.8° | 179.8° |
| N10 | C11 | C12 | C13 | 44.0° | 160.2° |
| C11 | N10 | C20 | C19 | 0.1° | 0.1° |
| N10 | C11 | C12 | N18 | 180.0° | 179.7° |
| N10 | C11 | C12 | C17 | 137.1° | 20.0° |
| N10 | C11 | N18 | C19 | 0.2° | 0.2° |
| C11 | N10 | C20 | H13 | 179.9° | 179.8° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C14 | C13 | C12 | C17 | 1.1° | 0.2° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H9 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C13 | C12 | C11 | C17 | 179.0° | 179.8° |
| C13 | C12 | C11 | N18 | 136.0° | 20.1° |
| C13 | C12 | C17 | C16 | 0.5° | 0.5° |
| C12 | C13 | C14 | H8 | 179.4° | 180.0° |
| C13 | C12 | C17 | H11 | 179.5° | 179.7° |
| C20 | C19 | N18 | C11 | 0.3° | 0.1° |
| C20 | C19 | N18 | H12 | 180.0° | 179.8° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.1° | 0.3° |
| C15 | C14 | C13 | H7 | 179.4° | 180.0° |
| C14 | C15 | C16 | H10 | 178.9° | 180.0° |
| C12 | C11 | N18 | C19 | 179.8° | 180.0° |
| C11 | C12 | C17 | C16 | 179.5° | 179.7° |
| C11 | C12 | C13 | H7 | 0.1° | 0.0° |
| C11 | C12 | C17 | H11 | 0.5° | 0.0° |
| N18 | C11 | C12 | C17 | 43.0° | 159.7° |
| C11 | N18 | C19 | H12 | 179.8° | 180.0° |
| C12 | C17 | C16 | C15 | 0.6° | 0.6° |
| C12 | C17 | C16 | H11 | 180.0° | 179.7° |
| C17 | C12 | C13 | H7 | 178.9° | 179.8° |
| C12 | C17 | C16 | H10 | 179.4° | 179.7° |
| N18 | C19 | C20 | H13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 179.7° |
| C16 | C15 | C14 | H8 | 179.5° | 180.0° |
| C15 | C16 | C17 | H11 | 179.4° | 179.7° |
| C17 | C16 | C15 | H9 | 178.9° | 179.7° |
| H5 | C07 | C08 | H6 | 0.9° | 0.0° |
| H7 | C13 | C14 | H8 | 0.6° | 0.0° |
| H8 | C14 | C15 | H9 | 0.5° | 0.0° |
| H9 | C15 | C16 | H10 | 1.1° | 0.0° |
| H10 | C16 | C17 | H11 | 0.6° | 0.0° |
| H12 | C19 | C20 | H13 | 0.2° | 0.2° |
