K66
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 | 1.39Å | Aromatic |
| C1 | BR19 | sing | 1.89Å | 1.93Å | |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N21 | sing | 1.36Å | 1.32Å | Aromatic |
| N23 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| BR13 | C4 | sing | 1.89Å | 1.94Å | |
| C4 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
| BR15 | C5 | sing | 1.89Å | 1.84Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | BR17 | sing | 1.89Å | 1.94Å | |
| C25 | N21 | doub | 1.31Å | 1.36Å | Aromatic |
| C34 | N23 | sing | 1.46Å | 1.45Å | |
| N23 | C25 | sing | 1.37Å | 1.35Å | Aromatic |
| N28 | C25 | sing | 1.38Å | 1.38Å | |
| C32 | N28 | sing | 1.47Å | 1.47Å | |
| N28 | C30 | sing | 1.47Å | 1.46Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C36 | C34 | sing | 1.51Å | 1.47Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| O40 | C36 | doub | 1.21Å | 1.26Å | |
| O38 | C36 | sing | 1.34Å | 1.22Å | |
| O38 | HO38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 126.4° | 119.8° |
| C2 | C1 | BR19 | 109.2° | 120.1° |
| C1 | C2 | C3 | 115.2° | 119.5° |
| C1 | C2 | N21 | 132.5° | 133.3° |
| C6 | C1 | BR19 | 124.3° | 120.1° |
| C1 | C6 | C5 | 117.9° | 120.5° |
| C1 | C6 | BR17 | 121.3° | 119.8° |
| C3 | C2 | N21 | 112.3° | 107.2° |
| C2 | C3 | N23 | 105.8° | 106.1° |
| C2 | C3 | C4 | 117.6° | 120.1° |
| C2 | N21 | C25 | 102.3° | 109.6° |
| N23 | C3 | C4 | 136.6° | 133.8° |
| C3 | N23 | C34 | 132.3° | 126.4° |
| C3 | N23 | C25 | 104.4° | 107.3° |
| C3 | C4 | BR13 | 117.0° | 120.1° |
| C3 | C4 | C5 | 123.8° | 119.8° |
| BR13 | C4 | C5 | 119.0° | 120.1° |
| C4 | C5 | BR15 | 120.4° | 119.8° |
| C4 | C5 | C6 | 118.8° | 120.4° |
| BR15 | C5 | C6 | 120.7° | 119.8° |
| C5 | C6 | BR17 | 120.8° | 119.7° |
| N21 | C25 | N23 | 115.0° | 109.8° |
| N21 | C25 | N28 | 119.1° | 125.1° |
| C34 | N23 | C25 | 122.2° | 126.3° |
| N23 | C34 | C36 | 123.9° | 109.5° |
| N23 | C34 | H34 | 104.9° | 109.5° |
| N23 | C34 | H34A | 104.9° | 109.4° |
| N23 | C25 | N28 | 125.3° | 125.1° |
| C25 | N28 | C32 | 122.2° | 110.9° |
| C25 | N28 | C30 | 123.0° | 111.0° |
| C32 | N28 | C30 | 113.9° | 111.0° |
| N28 | C32 | H32 | 109.5° | 109.4° |
| N28 | C32 | H32A | 109.4° | 109.4° |
| N28 | C32 | H32B | 109.5° | 109.5° |
| N28 | C30 | H30 | 109.5° | 109.5° |
| N28 | C30 | H30A | 109.5° | 109.4° |
| N28 | C30 | H30B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.4° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
| C36 | C34 | H34 | 104.9° | 109.5° |
| C36 | C34 | H34A | 104.9° | 109.5° |
| C34 | C36 | O40 | 118.4° | 120.0° |
| C34 | C36 | O38 | 114.8° | 120.0° |
| H34 | C34 | H34A | 113.6° | 109.5° |
| O40 | C36 | O38 | 126.7° | 120.0° |
| C36 | O38 | HO38 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | BR19 | 177.2° | 179.7° |
| C1 | C2 | C3 | N21 | 178.7° | 180.0° |
| C1 | C2 | C3 | N23 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C6 | C5 | 3.3° | 0.6° |
| C2 | C1 | C6 | BR17 | 178.5° | 180.0° |
| C1 | C2 | N21 | C25 | 176.4° | 180.0° |
| C6 | C1 | C2 | C3 | 2.8° | 0.3° |
| C6 | C1 | C2 | N21 | 178.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | BR15 | 177.1° | 179.7° |
| C1 | C6 | C5 | BR17 | 178.3° | 179.4° |
| BR19 | C1 | C2 | C3 | 174.7° | 180.0° |
| BR19 | C1 | C2 | N21 | 3.6° | 0.0° |
| BR19 | C1 | C6 | C5 | 173.9° | 179.7° |
| BR19 | C1 | C6 | BR17 | 4.4° | 0.3° |
| C2 | C3 | N23 | C4 | 178.0° | 180.0° |
| C2 | C3 | C4 | BR13 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 4.6° | 0.0° |
| C3 | C2 | N21 | C25 | 2.0° | 0.1° |
| C2 | C3 | N23 | C34 | 170.7° | 180.0° |
| C2 | C3 | N23 | C25 | 3.1° | 0.0° |
| N21 | C2 | C3 | N23 | 0.7° | 0.0° |
| N21 | C2 | C3 | C4 | 177.7° | 179.9° |
| C2 | N21 | C25 | N23 | 4.2° | 0.1° |
| C2 | N21 | C25 | N28 | 176.1° | 180.0° |
| N23 | C3 | C4 | BR13 | 1.7° | 0.0° |
| N23 | C3 | C4 | C5 | 177.6° | 180.0° |
| C3 | N23 | C25 | N21 | 4.7° | 0.0° |
| C3 | N23 | C34 | C25 | 165.8° | 180.0° |
| C3 | N23 | C25 | N28 | 176.1° | 179.9° |
| C3 | N23 | C34 | C36 | 72.5° | 84.7° |
| C3 | N23 | C34 | H34 | 47.5° | 155.3° |
| C3 | N23 | C34 | H34A | 167.5° | 35.3° |
| C3 | C4 | BR13 | C5 | 176.1° | 180.0° |
| C3 | C4 | C5 | BR15 | 173.3° | 180.0° |
| C3 | C4 | C5 | C6 | 4.2° | 0.3° |
| C4 | C3 | N23 | C34 | 7.3° | 0.0° |
| C4 | C3 | N23 | C25 | 174.9° | 180.0° |
| BR13 | C4 | C5 | BR15 | 2.6° | 0.0° |
| BR13 | C4 | C5 | C6 | 179.9° | 179.7° |
| C4 | C5 | BR15 | C6 | 177.5° | 179.7° |
| C4 | C5 | C6 | BR17 | 177.8° | 180.0° |
| BR15 | C5 | C6 | BR17 | 4.7° | 0.3° |
| N21 | C25 | N23 | C34 | 174.0° | 180.0° |
| N21 | C25 | N23 | N28 | 171.3° | 179.9° |
| N21 | C25 | N28 | C32 | 150.0° | 68.9° |
| N21 | C25 | N28 | C30 | 18.3° | 55.0° |
| C34 | N23 | C25 | N28 | 14.7° | 0.1° |
| N23 | C34 | C36 | H34 | 120.0° | 120.0° |
| N23 | C34 | C36 | H34A | 120.0° | 120.0° |
| N23 | C34 | H34 | H34A | 114.0° | 120.0° |
| N23 | C34 | C36 | O40 | 167.1° | 0.0° |
| N23 | C34 | C36 | O38 | 15.5° | 180.0° |
| N23 | C25 | N28 | C32 | 21.0° | 111.2° |
| N23 | C25 | N28 | C30 | 170.7° | 124.8° |
| C25 | N23 | C34 | C36 | 121.7° | 95.3° |
| C25 | N23 | C34 | H34 | 118.3° | 24.7° |
| C25 | N23 | C34 | H34A | 1.7° | 144.7° |
| C25 | N28 | C32 | C30 | 169.3° | 124.0° |
| C25 | N28 | C30 | H30 | 180.0° | 60.0° |
| C25 | N28 | C30 | H30A | 60.0° | 180.0° |
| C25 | N28 | C30 | H30B | 60.0° | 60.0° |
| C25 | N28 | C32 | H32 | 180.0° | 64.9° |
| C25 | N28 | C32 | H32A | 60.0° | 175.1° |
| C25 | N28 | C32 | H32B | 60.0° | 55.1° |
| C32 | N28 | C30 | H30 | 10.8° | 63.9° |
| C32 | N28 | C30 | H30A | 130.8° | 56.1° |
| C32 | N28 | C30 | H30B | 109.2° | 176.1° |
| N28 | C32 | H32 | H32A | 120.0° | 119.9° |
| N28 | C32 | H32 | H32B | 120.0° | 120.0° |
| N28 | C32 | H32A | H32B | 120.0° | 120.0° |
| N28 | C30 | H30 | H30A | 120.0° | 120.0° |
| N28 | C30 | H30 | H30B | 120.0° | 120.0° |
| N28 | C30 | H30A | H30B | 120.0° | 120.0° |
| C30 | N28 | C32 | H32 | 10.7° | 171.2° |
| C30 | N28 | C32 | H32A | 109.3° | 51.2° |
| C30 | N28 | C32 | H32B | 130.7° | 68.8° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H32 | C32 | H32A | H32B | 120.0° | 120.1° |
| C36 | C34 | H34 | H34A | 114.1° | 120.0° |
| C34 | C36 | O40 | O38 | 177.2° | 180.0° |
| C34 | C36 | O38 | HO38 | 177.2° | 180.0° |
| H34 | C34 | C36 | O40 | 47.1° | 120.0° |
| H34 | C34 | C36 | O38 | 135.5° | 60.0° |
| H34A | C34 | C36 | O40 | 72.9° | 120.0° |
| H34A | C34 | C36 | O38 | 104.5° | 60.0° |
| O40 | C36 | O38 | HO38 | 0.0° | 0.0° |
