6O0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | sing | 1.39Å | 1.38Å | |
| C3 | C4 | doub | 1.33Å | 1.36Å | |
| C2 | N1 | sing | 1.46Å | 1.41Å | |
| N1 | C1 | sing | 1.40Å | 1.35Å | |
| C4 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | C1 | sing | 1.40Å | 1.40Å | |
| N2 | C5 | sing | 1.47Å | 1.42Å | |
| C1 | AU | doub | 1.89Å | 1.95Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8C | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2C | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| AU | CL2 | sing | 2.36Å | 23.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C4 | 104.2° | 109.2° |
| C3 | N1 | C2 | 123.6° | 126.2° |
| C3 | N1 | C1 | 114.5° | 107.5° |
| N1 | C3 | H3 | 127.9° | 125.4° |
| C3 | C4 | N2 | 108.8° | 109.2° |
| C3 | C4 | H4 | 125.6° | 125.3° |
| C4 | C3 | H3 | 127.9° | 125.4° |
| C2 | N1 | C1 | 121.9° | 126.3° |
| N1 | C2 | H2C | 109.5° | 109.5° |
| N1 | C2 | H2B | 109.4° | 109.5° |
| N1 | C2 | H2A | 109.5° | 109.5° |
| N1 | C1 | N2 | 101.9° | 106.5° |
| N1 | C1 | AU | 128.8° | 126.7° |
| C4 | N2 | C1 | 110.5° | 107.5° |
| C4 | N2 | C5 | 127.4° | 126.2° |
| N2 | C4 | H4 | 125.6° | 125.4° |
| C1 | N2 | C5 | 122.1° | 126.3° |
| N2 | C1 | AU | 128.8° | 126.8° |
| N2 | C5 | C6 | 114.8° | 109.5° |
| N2 | C5 | H5A | 108.1° | 109.5° |
| N2 | C5 | H5B | 108.1° | 109.4° |
| C1 | AU | CL2 | 144.0° | 180.0° |
| C8 | C7 | C6 | 118.5° | 109.5° |
| C8 | C7 | H7A | 107.1° | 109.5° |
| C8 | C7 | H7B | 107.2° | 109.4° |
| C7 | C8 | H8C | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C6 | C5 | 120.6° | 109.5° |
| C7 | C6 | H6B | 106.6° | 109.5° |
| C7 | C6 | H6A | 106.6° | 109.5° |
| C6 | C7 | H7A | 107.2° | 109.5° |
| C6 | C7 | H7B | 107.1° | 109.5° |
| C6 | C5 | H5A | 108.1° | 109.5° |
| C6 | C5 | H5B | 108.1° | 109.5° |
| C5 | C6 | H6B | 106.6° | 109.5° |
| C5 | C6 | H6A | 106.6° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H6B | C6 | H6A | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8C | C8 | H8B | 109.5° | 109.5° |
| H8C | C8 | H8A | 109.5° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.4° |
| H2C | C2 | H2B | 109.5° | 109.4° |
| H2C | C2 | H2A | 109.5° | 109.5° |
| H2B | C2 | H2A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 177.5° | 179.7° |
| N1 | C3 | C4 | N2 | 0.2° | 0.4° |
| C3 | N1 | C1 | N2 | 4.1° | 0.2° |
| C3 | N1 | C1 | AU | 176.1° | 180.0° |
| N1 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | N1 | C2 | H2C | 180.0° | 89.7° |
| C3 | N1 | C2 | H2B | 60.0° | 30.3° |
| C3 | N1 | C2 | H2A | 60.0° | 150.3° |
| C4 | C3 | N1 | C2 | 179.7° | 179.9° |
| C4 | C3 | N1 | C1 | 2.6° | 0.4° |
| C3 | C4 | N2 | H4 | 180.0° | 179.8° |
| C3 | C4 | N2 | C1 | 2.8° | 0.2° |
| C3 | C4 | N2 | C5 | 180.0° | 179.7° |
| C2 | N1 | C1 | N2 | 178.1° | 180.0° |
| C2 | N1 | C1 | AU | 6.2° | 0.3° |
| C2 | N1 | C3 | H3 | 0.3° | 0.2° |
| N1 | C2 | H2C | H2B | 120.0° | 120.0° |
| N1 | C2 | H2C | H2A | 120.0° | 120.0° |
| N1 | C2 | H2B | H2A | 120.0° | 120.0° |
| N1 | C1 | N2 | C4 | 4.1° | 0.0° |
| N1 | C1 | N2 | AU | 172.0° | 179.7° |
| N1 | C1 | N2 | C5 | 178.5° | 180.0° |
| C1 | N1 | C3 | H3 | 177.4° | 179.9° |
| C1 | N1 | C2 | H2C | 2.5° | 90.0° |
| C1 | N1 | C2 | H2B | 117.6° | 150.0° |
| C1 | N1 | C2 | H2A | 122.5° | 30.0° |
| N1 | C1 | AU | CL2 | 52.5° | 109.0° |
| C4 | N2 | C1 | C5 | 177.4° | 180.0° |
| C4 | N2 | C1 | AU | 176.0° | 179.8° |
| C4 | N2 | C5 | C6 | 94.9° | 90.0° |
| C4 | N2 | C5 | H5A | 144.3° | 30.1° |
| C4 | N2 | C5 | H5B | 25.8° | 150.1° |
| N2 | C4 | C3 | H3 | 179.8° | 179.9° |
| C1 | N2 | C5 | C6 | 82.0° | 90.0° |
| C1 | N2 | C4 | H4 | 177.2° | 180.0° |
| C1 | N2 | C5 | H5A | 38.7° | 150.0° |
| C1 | N2 | C5 | H5B | 157.2° | 30.0° |
| N2 | C1 | AU | CL2 | 117.4° | 70.7° |
| C5 | N2 | C1 | AU | 6.5° | 0.3° |
| N2 | C5 | C6 | C7 | 46.9° | 180.0° |
| N2 | C5 | C6 | H5A | 120.8° | 120.0° |
| N2 | C5 | C6 | H5B | 120.8° | 119.9° |
| C5 | N2 | C4 | H4 | 0.1° | 0.0° |
| N2 | C5 | H5A | H5B | 117.6° | 119.9° |
| N2 | C5 | C6 | H6B | 168.5° | 60.0° |
| N2 | C5 | C6 | H6A | 74.6° | 60.0° |
| C8 | C7 | C6 | H7A | 121.3° | 120.0° |
| C8 | C7 | C6 | H7B | 121.3° | 120.0° |
| C8 | C7 | C6 | C5 | 168.3° | 180.0° |
| C8 | C7 | C6 | H6B | 46.7° | 60.0° |
| C8 | C7 | C6 | H6A | 70.1° | 60.1° |
| C8 | C7 | H7A | H7B | 115.9° | 119.9° |
| C7 | C8 | H8C | H8B | 120.0° | 120.0° |
| C7 | C8 | H8C | H8A | 120.0° | 120.0° |
| C7 | C8 | H8B | H8A | 120.0° | 120.0° |
| C7 | C6 | C5 | H6B | 121.6° | 120.0° |
| C7 | C6 | C5 | H6A | 121.6° | 120.0° |
| C7 | C6 | C5 | H5A | 167.7° | 60.0° |
| C7 | C6 | C5 | H5B | 73.9° | 60.0° |
| C7 | C6 | H6B | H6A | 115.0° | 120.0° |
| C6 | C7 | H7A | H7B | 115.9° | 120.1° |
| C6 | C7 | C8 | H8C | 180.0° | 180.0° |
| C6 | C7 | C8 | H8B | 60.0° | 60.0° |
| C6 | C7 | C8 | H8A | 60.0° | 60.0° |
| C6 | C5 | H5A | H5B | 117.6° | 120.0° |
| C5 | C6 | H6B | H6A | 114.9° | 120.0° |
| C5 | C6 | C7 | H7A | 70.4° | 60.0° |
| C5 | C6 | C7 | H7B | 47.0° | 60.0° |
| H4 | C4 | C3 | H3 | 0.2° | 0.2° |
| H5A | C5 | C6 | H6B | 70.7° | 60.0° |
| H5A | C5 | C6 | H6A | 46.1° | 180.0° |
| H5B | C5 | C6 | H6B | 47.7° | 180.0° |
| H5B | C5 | C6 | H6A | 164.6° | 60.0° |
| H6B | C6 | C7 | H7A | 168.0° | 180.0° |
| H6B | C6 | C7 | H7B | 74.5° | 60.0° |
| H6A | C6 | C7 | H7A | 51.1° | 60.0° |
| H6A | C6 | C7 | H7B | 168.6° | 180.0° |
| H7A | C7 | C8 | H8C | 58.7° | 60.0° |
| H7A | C7 | C8 | H8B | 61.3° | 180.0° |
| H7A | C7 | C8 | H8A | 178.7° | 60.0° |
| H7B | C7 | C8 | H8C | 58.7° | 60.0° |
| H7B | C7 | C8 | H8B | 178.7° | 60.1° |
| H7B | C7 | C8 | H8A | 61.3° | 180.0° |
| H8C | C8 | H8B | H8A | 120.0° | 120.0° |
| H2C | C2 | H2B | H2A | 120.0° | 120.0° |
