TKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| BR13 | C12 | sing | 1.89Å | 1.96Å | |
| C15 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | N17 | doub | 1.34Å | 1.40Å | Aromatic |
| C16 | C10 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| N17 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C04 | doub | 1.46Å | 1.47Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.43Å | |
| C02 | N03 | doub | 1.33Å | 1.44Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.53Å | |
| C05 | O09 | sing | 1.35Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| O09 | C08 | sing | 1.34Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| C08 | C07 | doub | 1.35Å | 1.36Å | Aromatic |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C12 | 118.4° | 121.1° |
| C14 | C15 | C16 | 121.2° | 119.6° |
| C15 | C14 | H5 | 120.8° | 119.5° |
| C14 | C15 | H6 | 119.4° | 120.2° |
| C14 | C12 | BR13 | 117.8° | 119.6° |
| C14 | C12 | C11 | 122.3° | 120.9° |
| C12 | C14 | H5 | 120.8° | 119.4° |
| BR13 | C12 | C11 | 119.9° | 119.5° |
| C15 | C16 | N17 | 119.1° | 122.1° |
| C15 | C16 | C10 | 119.2° | 119.2° |
| C16 | C15 | H6 | 119.4° | 120.2° |
| C12 | C11 | C10 | 120.9° | 119.4° |
| C12 | C11 | H4 | 119.5° | 120.2° |
| N17 | C16 | C10 | 121.7° | 118.7° |
| C16 | N17 | C02 | 118.1° | 121.0° |
| C16 | C10 | C11 | 118.0° | 119.9° |
| C16 | C10 | C04 | 117.1° | 117.9° |
| C11 | C10 | C04 | 124.9° | 122.3° |
| C10 | C11 | H4 | 119.6° | 120.3° |
| N17 | C02 | N01 | 120.6° | 118.2° |
| N17 | C02 | N03 | 122.8° | 123.6° |
| C10 | C04 | N03 | 120.3° | 117.6° |
| C10 | C04 | C05 | 124.4° | 121.2° |
| N01 | C02 | N03 | 116.6° | 118.2° |
| C02 | N01 | H7 | 109.5° | 119.9° |
| C02 | N01 | H8 | 109.5° | 120.0° |
| C02 | N03 | C04 | 120.0° | 121.2° |
| N03 | C04 | C05 | 115.3° | 121.2° |
| C04 | C05 | O09 | 119.5° | 126.0° |
| C04 | C05 | C06 | 132.8° | 126.0° |
| O09 | C05 | C06 | 107.6° | 108.1° |
| C05 | O09 | C08 | 107.1° | 109.4° |
| C05 | C06 | C07 | 108.6° | 106.7° |
| C05 | C06 | H1 | 125.7° | 126.7° |
| O09 | C08 | C07 | 111.6° | 108.8° |
| O09 | C08 | H3 | 124.2° | 125.6° |
| C06 | C07 | C08 | 105.1° | 107.1° |
| C07 | C06 | H1 | 125.7° | 126.6° |
| C06 | C07 | H2 | 127.5° | 126.4° |
| C08 | C07 | H2 | 127.4° | 126.6° |
| C07 | C08 | H3 | 124.2° | 125.6° |
| H7 | N01 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C12 | H5 | 180.0° | 179.7° |
| C15 | C14 | C12 | BR13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.7° |
| C15 | C14 | C12 | C11 | 0.2° | 0.0° |
| C14 | C15 | C16 | N17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C10 | 0.0° | 0.5° |
| C14 | C12 | BR13 | C11 | 179.7° | 180.0° |
| C12 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C12 | C11 | C10 | 0.2° | 0.0° |
| C14 | C12 | C11 | H4 | 179.8° | 180.0° |
| C12 | C14 | C15 | H6 | 179.9° | 180.0° |
| BR13 | C12 | C11 | C10 | 179.9° | 180.0° |
| BR13 | C12 | C11 | H4 | 0.1° | 0.1° |
| BR13 | C12 | C14 | H5 | 0.1° | 0.3° |
| C15 | C16 | N17 | C10 | 179.9° | 179.5° |
| C15 | C16 | C10 | C11 | 0.1° | 0.5° |
| C15 | C16 | N17 | C02 | 180.0° | 179.4° |
| C15 | C16 | C10 | C04 | 179.9° | 179.7° |
| C16 | C15 | C14 | H5 | 179.9° | 180.0° |
| C12 | C11 | C10 | C16 | 0.1° | 0.3° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C04 | 179.8° | 180.0° |
| C11 | C12 | C14 | H5 | 179.8° | 179.7° |
| N17 | C16 | C10 | C11 | 180.0° | 180.0° |
| N17 | C16 | C10 | C04 | 0.2° | 0.2° |
| C16 | N17 | C02 | N01 | 179.8° | 180.0° |
| C16 | N17 | C02 | N03 | 0.0° | 0.3° |
| N17 | C16 | C15 | H6 | 0.0° | 0.3° |
| C16 | C10 | C11 | C04 | 179.8° | 179.7° |
| C10 | C16 | N17 | C02 | 0.1° | 0.0° |
| C16 | C10 | C04 | N03 | 0.1° | 0.2° |
| C16 | C10 | C04 | C05 | 179.8° | 179.8° |
| C16 | C10 | C11 | H4 | 179.9° | 179.8° |
| C10 | C16 | C15 | H6 | 179.9° | 179.7° |
| C11 | C10 | C04 | N03 | 179.9° | 180.0° |
| C11 | C10 | C04 | C05 | 0.3° | 0.0° |
| N17 | C02 | N01 | N03 | 179.8° | 179.7° |
| N17 | C02 | N03 | C04 | 0.0° | 0.3° |
| N17 | C02 | N01 | H7 | 0.0° | 179.7° |
| N17 | C02 | N01 | H8 | 120.0° | 0.2° |
| C10 | C04 | N03 | C02 | 0.0° | 0.0° |
| C10 | C04 | N03 | C05 | 179.7° | 180.0° |
| C10 | C04 | C05 | O09 | 151.3° | 35.1° |
| C10 | C04 | C05 | C06 | 28.6° | 145.3° |
| C04 | C10 | C11 | H4 | 0.2° | 0.0° |
| N01 | C02 | N03 | C04 | 179.7° | 180.0° |
| C02 | N01 | H7 | H8 | 120.0° | 179.9° |
| C02 | N03 | C04 | C05 | 179.7° | 180.0° |
| N03 | C02 | N01 | H7 | 179.8° | 0.0° |
| N03 | C02 | N01 | H8 | 60.2° | 180.0° |
| N03 | C04 | C05 | O09 | 28.4° | 144.9° |
| N03 | C04 | C05 | C06 | 151.7° | 34.7° |
| C04 | C05 | O09 | C06 | 180.0° | 179.7° |
| C04 | C05 | O09 | C08 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C04 | C05 | C06 | H1 | 0.0° | 0.1° |
| O09 | C05 | C06 | C07 | 0.0° | 0.3° |
| C05 | O09 | C08 | C07 | 0.0° | 0.5° |
| O09 | C05 | C06 | H1 | 180.0° | 179.8° |
| C05 | O09 | C08 | H3 | 180.0° | 179.8° |
| C06 | C05 | O09 | C08 | 0.0° | 0.5° |
| C05 | C06 | C07 | H1 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H2 | 180.0° | 180.0° |
| O09 | C08 | C07 | C06 | 0.0° | 0.3° |
| O09 | C08 | C07 | H3 | 180.0° | 179.7° |
| O09 | C08 | C07 | H2 | 180.0° | 179.7° |
| C06 | C07 | C08 | H2 | 180.0° | 180.0° |
| C06 | C07 | C08 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | H1 | 180.0° | 180.0° |
| H1 | C06 | C07 | H2 | 0.0° | 0.0° |
| H2 | C07 | C08 | H3 | 0.0° | 0.0° |
| H5 | C14 | C15 | H6 | 0.0° | 0.3° |
