C82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.74Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.42Å | |
| N | C6 | sing | 1.39Å | 1.41Å | |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.3° | 120.1° |
| C1 | C | C5 | 120.6° | 120.0° |
| C1 | C | H1 | 119.7° | 120.0° |
| C | C1 | H2 | 120.3° | 120.0° |
| C1 | C2 | CL | 119.1° | 119.9° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C2 | C1 | H2 | 120.3° | 119.9° |
| C | C5 | C4 | 119.2° | 119.8° |
| C | C5 | N | 118.7° | 120.1° |
| C5 | C | H1 | 119.7° | 120.0° |
| CL | C2 | C3 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C4 | C5 | N | 122.1° | 120.1° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C5 | N | C6 | 128.4° | 120.0° |
| C5 | N | H5 | 115.8° | 120.0° |
| N | C6 | C7 | 126.6° | 126.7° |
| N | C6 | N3 | 127.1° | 126.6° |
| C6 | N | H5 | 115.8° | 120.0° |
| C6 | C7 | N1 | 107.8° | 108.9° |
| C7 | C6 | N3 | 106.3° | 106.6° |
| C6 | C7 | H6 | 126.1° | 125.5° |
| C7 | N1 | N2 | 108.9° | 110.0° |
| N1 | C7 | H6 | 126.1° | 125.6° |
| C6 | N3 | N2 | 109.5° | 106.3° |
| C6 | N3 | H | 125.2° | 126.9° |
| N1 | N2 | N3 | 107.5° | 108.2° |
| N2 | N3 | H | 125.3° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C | C5 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | CL | 175.7° | 180.0° |
| C | C1 | C2 | C3 | 3.2° | 0.1° |
| C1 | C | C5 | C4 | 2.4° | 0.3° |
| C1 | C | C5 | N | 178.0° | 179.7° |
| C2 | C1 | C | C5 | 0.4° | 0.0° |
| C1 | C2 | CL | C3 | 178.9° | 179.9° |
| C1 | C2 | C3 | C4 | 3.1° | 0.2° |
| C2 | C1 | C | H1 | 179.6° | 179.7° |
| C1 | C2 | C3 | H3 | 177.0° | 180.0° |
| C | C5 | C4 | C3 | 2.4° | 0.5° |
| C | C5 | C4 | N | 179.6° | 180.0° |
| C | C5 | N | C6 | 33.0° | 34.1° |
| C | C5 | N | H5 | 147.0° | 146.2° |
| C5 | C | C1 | H2 | 179.6° | 180.0° |
| C | C5 | C4 | H4 | 177.6° | 180.0° |
| CL | C2 | C3 | C4 | 175.8° | 179.8° |
| CL | C2 | C1 | H2 | 4.3° | 0.0° |
| CL | C2 | C3 | H3 | 4.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C1 | H2 | 176.8° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | N | 177.9° | 179.5° |
| C4 | C5 | N | C6 | 147.3° | 145.9° |
| C4 | C5 | N | H5 | 32.7° | 33.8° |
| C4 | C5 | C | H1 | 177.6° | 180.0° |
| C5 | C4 | C3 | H3 | 179.8° | 179.7° |
| C5 | N | C6 | H5 | 180.0° | 179.7° |
| C5 | N | C6 | C7 | 168.3° | 174.2° |
| C5 | N | C6 | N3 | 11.9° | 6.1° |
| N | C5 | C | H1 | 2.0° | 0.0° |
| N | C5 | C4 | H4 | 2.1° | 0.0° |
| N | C6 | C7 | N3 | 179.9° | 179.8° |
| N | C6 | C7 | N1 | 179.9° | 179.9° |
| N | C6 | N3 | N2 | 179.5° | 180.0° |
| N | C6 | N3 | H | 0.5° | 0.1° |
| N | C6 | C7 | H6 | 0.2° | 0.0° |
| C6 | C7 | N1 | H6 | 180.0° | 179.9° |
| C6 | C7 | N1 | N2 | 0.2° | 0.4° |
| C7 | C6 | N3 | N2 | 0.6° | 0.2° |
| C7 | C6 | N | H5 | 11.7° | 6.1° |
| C7 | C6 | N3 | H | 179.4° | 179.8° |
| N1 | C7 | C6 | N3 | 0.2° | 0.4° |
| C7 | N1 | N2 | N3 | 0.6° | 0.2° |
| C6 | N3 | N2 | N1 | 0.7° | 0.0° |
| C6 | N3 | N2 | H | 180.0° | 179.9° |
| N3 | C6 | N | H5 | 168.1° | 173.6° |
| N3 | C6 | C7 | H6 | 179.7° | 179.7° |
| N1 | N2 | N3 | H | 179.3° | 179.9° |
| N2 | N1 | C7 | H6 | 179.8° | 179.7° |
| H1 | C | C1 | H2 | 0.4° | 0.2° |
| H3 | C3 | C4 | H4 | 0.2° | 0.2° |
