TKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C04 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | BR1 | sing | 1.89Å | 1.95Å | |
| C06 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.40Å | 1.45Å | |
| N10 | C21 | sing | 1.37Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.54Å | |
| C11 | N19 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.34Å | 1.32Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | BR2 | sing | 1.89Å | 1.94Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | 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 | C04 | 120.8° | 120.1° |
| C02 | C03 | C06 | 118.2° | 120.1° |
| C03 | C02 | H4 | 119.7° | 120.0° |
| C03 | C02 | O1 | 120.6° | 120.0° |
| C03 | C04 | C05 | 119.1° | 119.9° |
| C04 | C03 | C06 | 121.1° | 119.8° |
| C03 | C04 | H7 | 120.4° | 120.1° |
| C04 | C05 | C09 | 120.0° | 120.1° |
| C05 | C04 | H7 | 120.5° | 120.0° |
| C04 | C05 | H8 | 120.0° | 119.9° |
| C03 | C06 | BR1 | 122.2° | 120.1° |
| C03 | C06 | C08 | 119.3° | 119.9° |
| C05 | C09 | C08 | 120.8° | 120.2° |
| C05 | C09 | N10 | 118.6° | 119.9° |
| C09 | C05 | H8 | 120.0° | 120.0° |
| BR1 | C06 | C08 | 118.4° | 120.1° |
| C06 | C08 | C09 | 119.7° | 120.1° |
| C06 | C08 | H9 | 120.1° | 119.9° |
| C08 | C09 | N10 | 120.6° | 119.9° |
| C09 | C08 | H9 | 120.2° | 119.9° |
| C09 | N10 | C21 | 124.6° | 126.5° |
| C09 | N10 | C11 | 126.3° | 126.5° |
| C21 | N10 | C11 | 109.1° | 106.9° |
| N10 | C21 | C20 | 107.6° | 107.0° |
| N10 | C21 | H12 | 126.2° | 126.5° |
| N10 | C11 | C12 | 126.7° | 125.9° |
| N10 | C11 | N19 | 107.2° | 108.3° |
| C17 | C18 | C12 | 120.3° | 119.9° |
| C18 | C17 | C16 | 120.3° | 120.2° |
| C18 | C17 | H1 | 119.9° | 119.9° |
| C17 | C18 | H10 | 119.9° | 120.1° |
| C18 | C12 | C11 | 119.2° | 120.1° |
| C18 | C12 | C13 | 119.1° | 119.7° |
| C12 | C18 | H10 | 119.8° | 120.1° |
| C21 | C20 | N19 | 107.9° | 108.5° |
| C21 | C20 | H11 | 126.0° | 125.8° |
| C20 | C21 | H12 | 126.2° | 126.5° |
| C17 | C16 | C15 | 119.6° | 120.2° |
| C16 | C17 | H1 | 119.8° | 119.9° |
| C17 | C16 | H2 | 120.2° | 119.9° |
| C12 | C11 | N19 | 126.1° | 125.8° |
| C11 | C12 | C13 | 121.7° | 120.2° |
| C11 | N19 | C20 | 108.2° | 109.3° |
| C12 | C13 | C15 | 120.6° | 119.9° |
| C12 | C13 | BR2 | 121.5° | 120.0° |
| C16 | C15 | C13 | 120.1° | 120.2° |
| C15 | C16 | H2 | 120.2° | 119.9° |
| C16 | C15 | H3 | 119.9° | 119.9° |
| N19 | C20 | H11 | 126.0° | 125.7° |
| C15 | C13 | BR2 | 118.0° | 120.1° |
| C13 | C15 | H3 | 120.0° | 120.0° |
| H4 | C02 | O1 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | C06 | 179.8° | 179.7° |
| C02 | C03 | C04 | C05 | 179.5° | 180.0° |
| C02 | C03 | C06 | BR1 | 0.3° | 0.0° |
| C02 | C03 | C06 | C08 | 179.8° | 180.0° |
| C03 | C02 | H4 | O1 | 180.0° | 179.9° |
| C02 | C03 | C04 | H7 | 0.5° | 0.0° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C03 | C04 | C05 | C09 | 0.6° | 0.0° |
| C04 | C03 | C06 | BR1 | 179.9° | 179.7° |
| C04 | C03 | C06 | C08 | 0.0° | 0.3° |
| C04 | C03 | C02 | H4 | 158.3° | 0.4° |
| C03 | C04 | C05 | H8 | 179.4° | 180.0° |
| C04 | C03 | C02 | O1 | 21.7° | 179.8° |
| C05 | C04 | C03 | C06 | 0.2° | 0.3° |
| C04 | C05 | C09 | H8 | 180.0° | 180.0° |
| C04 | C05 | C09 | C08 | 0.7° | 0.2° |
| C04 | C05 | C09 | N10 | 179.8° | 180.0° |
| C03 | C06 | BR1 | C08 | 179.9° | 180.0° |
| C03 | C06 | C08 | C09 | 0.0° | 0.1° |
| C06 | C03 | C02 | H4 | 21.9° | 180.0° |
| C06 | C03 | C04 | H7 | 179.8° | 179.7° |
| C03 | C06 | C08 | H9 | 180.0° | 180.0° |
| C06 | C03 | C02 | O1 | 158.1° | 0.1° |
| C05 | C09 | C08 | C06 | 0.4° | 0.2° |
| C05 | C09 | C08 | N10 | 179.1° | 179.8° |
| C05 | C09 | N10 | C21 | 53.7° | 55.8° |
| C05 | C09 | N10 | C11 | 124.4° | 124.3° |
| C09 | C05 | C04 | H7 | 179.4° | 180.0° |
| C05 | C09 | C08 | H9 | 179.6° | 179.7° |
| BR1 | C06 | C08 | C09 | 179.8° | 179.9° |
| BR1 | C06 | C08 | H9 | 0.1° | 0.0° |
| C06 | C08 | C09 | H9 | 180.0° | 179.9° |
| C06 | C08 | C09 | N10 | 179.5° | 180.0° |
| C08 | C09 | N10 | C21 | 127.2° | 124.4° |
| C08 | C09 | N10 | C11 | 54.7° | 55.5° |
| C08 | C09 | C05 | H8 | 179.4° | 179.7° |
| C09 | N10 | C21 | C11 | 178.4° | 179.9° |
| C09 | N10 | C21 | C20 | 179.1° | 180.0° |
| C09 | N10 | C11 | C12 | 1.0° | 0.1° |
| C09 | N10 | C11 | N19 | 178.7° | 180.0° |
| N10 | C09 | C05 | H8 | 0.2° | 0.0° |
| N10 | C09 | C08 | H9 | 0.5° | 0.1° |
| C09 | N10 | C21 | H12 | 0.9° | 0.1° |
| N10 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | N10 | C11 | C12 | 179.4° | 180.0° |
| C21 | N10 | C11 | N19 | 0.4° | 0.1° |
| N10 | C21 | C20 | N19 | 0.7° | 0.0° |
| N10 | C21 | C20 | H11 | 179.2° | 180.0° |
| N10 | C11 | C12 | C18 | 58.5° | 47.8° |
| C11 | N10 | C21 | C20 | 0.7° | 0.1° |
| N10 | C11 | C12 | N19 | 179.7° | 179.9° |
| N10 | C11 | C12 | C13 | 121.1° | 131.9° |
| N10 | C11 | N19 | C20 | 0.1° | 0.1° |
| C11 | N10 | C21 | H12 | 179.3° | 180.0° |
| C17 | C18 | C12 | H10 | 180.0° | 179.4° |
| C18 | C17 | C16 | H1 | 180.0° | 179.8° |
| C17 | C18 | C12 | C11 | 179.7° | 179.8° |
| C17 | C18 | C12 | C13 | 0.0° | 0.6° |
| C18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C18 | C17 | C16 | H2 | 179.5° | 179.7° |
| C12 | C18 | C17 | C16 | 0.2° | 0.6° |
| C18 | C12 | C11 | C13 | 179.7° | 179.7° |
| C18 | C12 | C11 | N19 | 121.2° | 132.1° |
| C18 | C12 | C13 | C15 | 0.1° | 0.3° |
| C18 | C12 | C13 | BR2 | 179.9° | 180.0° |
| C12 | C18 | C17 | H1 | 179.8° | 179.7° |
| C21 | C20 | N19 | C11 | 0.5° | 0.0° |
| C21 | C20 | N19 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | C13 | 0.4° | 0.0° |
| C17 | C16 | C15 | H3 | 179.6° | 179.9° |
| C16 | C17 | C18 | H10 | 179.8° | 180.0° |
| C12 | C11 | N19 | C20 | 179.8° | 180.0° |
| C11 | C12 | C13 | C15 | 179.7° | 180.0° |
| C11 | C12 | C13 | BR2 | 0.4° | 0.3° |
| C11 | C12 | C18 | H10 | 0.3° | 0.3° |
| N19 | C11 | C12 | C13 | 59.2° | 48.2° |
| C11 | N19 | C20 | H11 | 179.5° | 180.0° |
| C12 | C13 | C15 | C16 | 0.2° | 0.0° |
| C12 | C13 | C15 | BR2 | 179.9° | 179.7° |
| C12 | C13 | C15 | H3 | 179.8° | 179.9° |
| C13 | C12 | C18 | H10 | 180.0° | 180.0° |
| C16 | C15 | C13 | H3 | 180.0° | 179.9° |
| C16 | C15 | C13 | BR2 | 179.7° | 179.7° |
| C15 | C16 | C17 | H1 | 179.6° | 179.9° |
| N19 | C20 | C21 | H12 | 179.3° | 179.9° |
| C13 | C15 | C16 | H2 | 179.6° | 180.0° |
| BR2 | C13 | C15 | H3 | 0.3° | 0.2° |
| H1 | C17 | C16 | H2 | 0.4° | 0.0° |
| H1 | C17 | C18 | H10 | 0.2° | 0.2° |
| H2 | C16 | C15 | H3 | 0.4° | 0.0° |
| H7 | C04 | C05 | H8 | 0.6° | 0.0° |
| H11 | C20 | C21 | H12 | 0.8° | 0.1° |
