K68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | BR13 | sing | 1.89Å | 1.87Å | |
| C3 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | N21 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| N25 | C3 | sing | 1.38Å | 1.31Å | Aromatic |
| BR19 | C4 | sing | 1.89Å | 1.92Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| BR17 | C5 | sing | 1.89Å | 1.91Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | BR15 | sing | 1.89Å | 1.90Å | |
| C23 | N21 | doub | 1.30Å | 1.36Å | Aromatic |
| N25 | C23 | sing | 1.36Å | 1.36Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | N25 | sing | 1.46Å | 1.41Å | |
| C30 | C28 | sing | 1.51Å | 1.43Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| O32 | C30 | doub | 1.21Å | 1.25Å | |
| C30 | O34 | sing | 1.34Å | 1.26Å | |
| O34 | HO34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 119.7° |
| C2 | C1 | BR13 | 114.7° | 120.1° |
| C1 | C2 | C3 | 115.3° | 119.5° |
| C1 | C2 | N21 | 134.0° | 133.5° |
| C6 | C1 | BR13 | 123.7° | 120.1° |
| C1 | C6 | C5 | 121.6° | 120.5° |
| C1 | C6 | BR15 | 119.5° | 119.7° |
| C3 | C2 | N21 | 110.6° | 107.0° |
| C2 | C3 | C4 | 126.4° | 119.9° |
| C2 | C3 | N25 | 105.5° | 106.0° |
| C2 | N21 | C23 | 104.6° | 109.6° |
| C4 | C3 | N25 | 128.2° | 134.1° |
| C3 | C4 | BR19 | 125.7° | 120.1° |
| C3 | C4 | C5 | 115.2° | 119.9° |
| C3 | N25 | C23 | 110.9° | 107.3° |
| C3 | N25 | C28 | 115.6° | 126.4° |
| BR19 | C4 | C5 | 119.1° | 120.1° |
| C4 | C5 | BR17 | 121.2° | 119.8° |
| C4 | C5 | C6 | 119.9° | 120.4° |
| BR17 | C5 | C6 | 118.9° | 119.8° |
| C5 | C6 | BR15 | 118.8° | 119.7° |
| N21 | C23 | N25 | 108.4° | 110.1° |
| N21 | C23 | H23 | 125.8° | 124.9° |
| N25 | C23 | H23 | 125.8° | 125.0° |
| C23 | N25 | C28 | 133.3° | 126.4° |
| N25 | C28 | C30 | 113.7° | 109.5° |
| N25 | C28 | H28 | 108.1° | 109.5° |
| N25 | C28 | H28A | 108.1° | 109.5° |
| C30 | C28 | H28 | 108.1° | 109.4° |
| C30 | C28 | H28A | 108.1° | 109.5° |
| C28 | C30 | O32 | 106.7° | 120.0° |
| C28 | C30 | O34 | 115.2° | 120.0° |
| H28 | C28 | H28A | 110.8° | 109.5° |
| O32 | C30 | O34 | 137.9° | 120.0° |
| C30 | O34 | HO34 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | BR13 | 179.9° | 179.8° |
| C1 | C2 | C3 | N21 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | N25 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | BR15 | 178.7° | 180.0° |
| C1 | C2 | N21 | C23 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C6 | C1 | C2 | N21 | 178.5° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C1 | C6 | C5 | BR17 | 179.5° | 179.7° |
| C1 | C6 | C5 | BR15 | 178.5° | 179.5° |
| BR13 | C1 | C2 | C3 | 179.6° | 180.0° |
| BR13 | C1 | C2 | N21 | 1.5° | 0.0° |
| BR13 | C1 | C6 | C5 | 179.6° | 179.7° |
| BR13 | C1 | C6 | BR15 | 1.2° | 0.2° |
| C2 | C3 | C4 | N25 | 178.4° | 180.0° |
| C2 | C3 | C4 | BR19 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | N21 | C23 | 0.6° | 0.0° |
| C2 | C3 | N25 | C23 | 0.4° | 0.0° |
| C2 | C3 | N25 | C28 | 176.6° | 180.0° |
| N21 | C2 | C3 | C4 | 178.5° | 180.0° |
| N21 | C2 | C3 | N25 | 0.1° | 0.0° |
| C2 | N21 | C23 | N25 | 0.8° | 0.0° |
| C2 | N21 | C23 | H23 | 179.2° | 180.0° |
| C3 | C4 | BR19 | C5 | 178.3° | 179.9° |
| C3 | C4 | C5 | BR17 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | N25 | C23 | 179.0° | 180.0° |
| C4 | C3 | N25 | C28 | 4.7° | 0.1° |
| N25 | C3 | C4 | BR19 | 2.6° | 0.0° |
| N25 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | N25 | C23 | N21 | 0.8° | 0.0° |
| C3 | N25 | C23 | C28 | 175.3° | 179.9° |
| C3 | N25 | C23 | H23 | 179.2° | 180.0° |
| C3 | N25 | C28 | C30 | 140.9° | 85.0° |
| C3 | N25 | C28 | H28 | 20.9° | 155.0° |
| C3 | N25 | C28 | H28A | 99.1° | 35.0° |
| BR19 | C4 | C5 | BR17 | 2.0° | 0.1° |
| BR19 | C4 | C5 | C6 | 179.0° | 179.8° |
| C4 | C5 | BR17 | C6 | 179.0° | 179.7° |
| C4 | C5 | C6 | BR15 | 178.9° | 180.0° |
| BR17 | C5 | C6 | BR15 | 2.1° | 0.2° |
| N21 | C23 | N25 | H23 | 180.0° | 180.0° |
| N21 | C23 | N25 | C28 | 176.1° | 179.9° |
| C23 | N25 | C28 | C30 | 43.9° | 95.0° |
| C23 | N25 | C28 | H28 | 163.9° | 24.9° |
| C23 | N25 | C28 | H28A | 76.1° | 145.0° |
| H23 | C23 | N25 | C28 | 3.9° | 0.1° |
| N25 | C28 | C30 | H28 | 120.0° | 120.0° |
| N25 | C28 | C30 | H28A | 120.0° | 120.0° |
| N25 | C28 | H28 | H28A | 118.3° | 120.0° |
| N25 | C28 | C30 | O32 | 151.0° | 0.0° |
| N25 | C28 | C30 | O34 | 32.6° | 180.0° |
| C30 | C28 | H28 | H28A | 118.3° | 120.0° |
| C28 | C30 | O32 | O34 | 175.2° | 180.0° |
| C28 | C30 | O34 | HO34 | 174.9° | 180.0° |
| H28 | C28 | C30 | O32 | 31.0° | 120.0° |
| H28 | C28 | C30 | O34 | 152.6° | 60.0° |
| H28A | C28 | C30 | O32 | 89.0° | 120.0° |
| H28A | C28 | C30 | O34 | 87.4° | 60.0° |
| O32 | C30 | O34 | HO34 | 0.0° | 0.0° |
