K74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | BR32 | sing | 1.89Å | 1.91Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N13 | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.50Å | Aromatic |
| C3 | N17 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | BR38 | sing | 1.89Å | 1.90Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | BR36 | sing | 1.89Å | 1.92Å | |
| C6 | BR34 | sing | 1.89Å | 1.89Å | |
| N13 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | N17 | sing | 1.37Å | 1.34Å | Aromatic |
| C15 | S20 | sing | 1.76Å | 1.73Å | |
| N17 | C40 | sing | 1.46Å | 1.49Å | |
| S20 | C22 | sing | 1.81Å | 1.78Å | |
| C22 | C24 | sing | 1.51Å | 1.54Å | |
| C24 | N26 | sing | 1.35Å | 1.35Å | |
| C24 | O28 | doub | 1.21Å | 1.22Å | |
| N26 | C30 | sing | 1.46Å | 1.46Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 119.8° |
| C2 | C1 | BR32 | 119.2° | 120.1° |
| C1 | C2 | C3 | 121.3° | 119.5° |
| C1 | C2 | N13 | 130.3° | 133.4° |
| C6 | C1 | BR32 | 121.4° | 120.1° |
| C1 | C6 | C5 | 122.7° | 120.5° |
| C1 | C6 | BR34 | 116.5° | 119.8° |
| C3 | C2 | N13 | 108.4° | 107.1° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | N17 | 109.6° | 106.1° |
| C2 | N13 | C15 | 103.7° | 109.6° |
| C4 | C3 | N17 | 131.2° | 133.8° |
| C3 | C4 | C5 | 117.7° | 119.8° |
| C3 | C4 | BR38 | 122.3° | 120.1° |
| C3 | N17 | C15 | 101.7° | 107.2° |
| C3 | N17 | C40 | 130.9° | 126.4° |
| C5 | C4 | BR38 | 120.0° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.4° |
| C4 | C5 | BR36 | 121.1° | 119.8° |
| C6 | C5 | BR36 | 119.2° | 119.8° |
| C5 | C6 | BR34 | 120.7° | 119.7° |
| N13 | C15 | N17 | 116.6° | 109.9° |
| N13 | C15 | S20 | 116.0° | 125.1° |
| N17 | C15 | S20 | 127.4° | 125.1° |
| C15 | N17 | C40 | 127.4° | 126.4° |
| C15 | S20 | C22 | 107.1° | 100.0° |
| N17 | C40 | H40 | 109.5° | 109.5° |
| N17 | C40 | H40A | 109.5° | 109.5° |
| N17 | C40 | H40B | 109.5° | 109.4° |
| S20 | C22 | C24 | 119.8° | 109.5° |
| S20 | C22 | H22 | 106.2° | 109.5° |
| S20 | C22 | H22A | 106.2° | 109.5° |
| C22 | C24 | N26 | 114.9° | 120.0° |
| C22 | C24 | O28 | 123.1° | 120.0° |
| C24 | C22 | H22 | 106.2° | 109.5° |
| C24 | C22 | H22A | 106.2° | 109.5° |
| N26 | C24 | O28 | 122.0° | 120.0° |
| C24 | N26 | C30 | 125.1° | 120.0° |
| C24 | N26 | HN26 | 117.4° | 120.0° |
| C30 | N26 | HN26 | 117.4° | 120.0° |
| N26 | C30 | H30 | 109.5° | 109.5° |
| N26 | C30 | H30A | 109.4° | 109.5° |
| N26 | C30 | H30B | 109.5° | 109.5° |
| H22 | C22 | H22A | 112.6° | 109.4° |
| H30 | C30 | H30A | 109.5° | 109.4° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.4° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | BR32 | 179.0° | 179.8° |
| C1 | C2 | C3 | N13 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | N17 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | BR34 | 179.8° | 180.0° |
| C1 | C2 | N13 | C15 | 179.5° | 179.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | N13 | 179.6° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | BR34 | 179.4° | 180.0° |
| C1 | C6 | C5 | BR36 | 179.7° | 180.0° |
| BR32 | C1 | C2 | C3 | 179.7° | 179.7° |
| BR32 | C1 | C2 | N13 | 0.5° | 0.2° |
| BR32 | C1 | C6 | C5 | 179.5° | 179.7° |
| BR32 | C1 | C6 | BR34 | 1.1° | 0.2° |
| C2 | C3 | C4 | N17 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | BR38 | 179.7° | 179.9° |
| C3 | C2 | N13 | C15 | 0.3° | 0.1° |
| C2 | C3 | N17 | C15 | 0.0° | 0.0° |
| C2 | C3 | N17 | C40 | 180.0° | 179.9° |
| N13 | C2 | C3 | C4 | 179.6° | 180.0° |
| N13 | C2 | C3 | N17 | 0.2° | 0.0° |
| C2 | N13 | C15 | N17 | 0.4° | 0.1° |
| C2 | N13 | C15 | S20 | 179.9° | 179.9° |
| C3 | C4 | C5 | BR38 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | BR36 | 179.6° | 180.0° |
| C4 | C3 | N17 | C15 | 179.8° | 180.0° |
| C4 | C3 | N17 | C40 | 0.2° | 0.0° |
| N17 | C3 | C4 | C5 | 180.0° | 180.0° |
| N17 | C3 | C4 | BR38 | 0.5° | 0.0° |
| C3 | N17 | C15 | N13 | 0.3° | 0.0° |
| C3 | N17 | C15 | C40 | 180.0° | 180.0° |
| C3 | N17 | C15 | S20 | 179.7° | 180.0° |
| C3 | N17 | C40 | H40 | 180.0° | 90.0° |
| C3 | N17 | C40 | H40A | 60.0° | 150.0° |
| C3 | N17 | C40 | H40B | 60.0° | 30.0° |
| C4 | C5 | C6 | BR36 | 179.5° | 180.0° |
| C4 | C5 | C6 | BR34 | 179.5° | 180.0° |
| BR38 | C4 | C5 | C6 | 179.5° | 180.0° |
| BR38 | C4 | C5 | BR36 | 1.0° | 0.0° |
| BR36 | C5 | C6 | BR34 | 0.9° | 0.0° |
| N13 | C15 | N17 | S20 | 179.5° | 180.0° |
| N13 | C15 | N17 | C40 | 179.7° | 180.0° |
| N13 | C15 | S20 | C22 | 41.2° | 0.0° |
| N17 | C15 | S20 | C22 | 138.3° | 180.0° |
| C15 | N17 | C40 | H40 | 0.0° | 90.0° |
| C15 | N17 | C40 | H40A | 120.0° | 30.1° |
| C15 | N17 | C40 | H40B | 120.0° | 150.1° |
| S20 | C15 | N17 | C40 | 0.3° | 0.0° |
| C15 | S20 | C22 | C24 | 76.5° | 180.0° |
| C15 | S20 | C22 | H22 | 163.6° | 60.0° |
| C15 | S20 | C22 | H22A | 43.5° | 60.0° |
| N17 | C40 | H40 | H40A | 120.0° | 120.0° |
| N17 | C40 | H40 | H40B | 120.0° | 120.0° |
| N17 | C40 | H40A | H40B | 120.0° | 120.0° |
| S20 | C22 | C24 | H22 | 120.0° | 120.0° |
| S20 | C22 | C24 | H22A | 120.0° | 120.0° |
| S20 | C22 | C24 | N26 | 178.9° | 180.0° |
| S20 | C22 | C24 | O28 | 1.1° | 0.0° |
| S20 | C22 | H22 | H22A | 115.8° | 120.0° |
| C22 | C24 | N26 | O28 | 180.0° | 180.0° |
| C22 | C24 | N26 | C30 | 179.9° | 180.0° |
| C24 | C22 | H22 | H22A | 115.7° | 120.0° |
| C22 | C24 | N26 | HN26 | 0.0° | 0.0° |
| C24 | N26 | C30 | HN26 | 180.0° | 180.0° |
| N26 | C24 | C22 | H22 | 58.9° | 60.0° |
| N26 | C24 | C22 | H22A | 61.1° | 60.0° |
| C24 | N26 | C30 | H30 | 180.0° | 60.0° |
| C24 | N26 | C30 | H30A | 60.0° | 60.0° |
| C24 | N26 | C30 | H30B | 60.0° | 180.0° |
| O28 | C24 | N26 | C30 | 0.1° | 0.0° |
| O28 | C24 | C22 | H22 | 121.1° | 120.0° |
| O28 | C24 | C22 | H22A | 118.9° | 120.1° |
| O28 | C24 | N26 | HN26 | 179.9° | 179.9° |
| N26 | C30 | H30 | H30A | 120.0° | 120.0° |
| N26 | C30 | H30 | H30B | 120.0° | 120.1° |
| N26 | C30 | H30A | H30B | 120.0° | 120.0° |
| HN26 | N26 | C30 | H30 | 0.0° | 120.0° |
| HN26 | N26 | C30 | H30A | 120.0° | 120.0° |
| HN26 | N26 | C30 | H30B | 120.0° | 0.0° |
| H30 | C30 | H30A | H30B | 120.0° | 119.9° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
