02R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CL7 | C6 | sing | 1.74Å | 1.74Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.53Å | |
| C8 | N30 | sing | 1.47Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N30 | HN30 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N30 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.1° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | CL7 | 118.8° | 120.1° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| CL7 | C6 | C1 | 120.7° | 120.0° |
| C6 | C1 | C8 | 124.5° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C1 | C8 | N30 | 111.7° | 109.5° |
| C1 | C8 | H8 | 108.7° | 109.5° |
| C1 | C8 | H8A | 108.8° | 109.4° |
| C8 | C1 | C2 | 116.5° | 120.0° |
| N30 | C8 | H8 | 108.7° | 109.5° |
| N30 | C8 | H8A | 108.7° | 109.5° |
| C8 | N30 | HN30 | 109.5° | 111.0° |
| C8 | N30 | H1 | 109.4° | 111.0° |
| H8 | C8 | H8A | 110.2° | 109.4° |
| HN30 | N30 | H1 | 109.5° | 111.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 179.4° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.7° |
| H4 | C4 | C5 | H5 | 0.2° | 0.3° |
| H4 | C4 | C3 | C2 | 179.4° | 179.7° |
| H4 | C4 | C3 | H3 | 0.6° | 0.0° |
| C5 | C6 | CL7 | C1 | 179.7° | 180.0° |
| C5 | C6 | C1 | C8 | 179.2° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| H5 | C5 | C6 | CL7 | 0.3° | 0.0° |
| H5 | C5 | C6 | C1 | 180.0° | 180.0° |
| CL7 | C6 | C1 | C8 | 1.1° | 0.0° |
| CL7 | C6 | C1 | C2 | 179.8° | 180.0° |
| C6 | C1 | C8 | C2 | 179.1° | 180.0° |
| C6 | C1 | C8 | N30 | 83.2° | 80.0° |
| C6 | C1 | C8 | H8 | 156.8° | 40.0° |
| C6 | C1 | C8 | H8A | 36.8° | 160.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C8 | N30 | H8 | 120.0° | 120.0° |
| C1 | C8 | N30 | H8A | 120.0° | 120.0° |
| C1 | C8 | H8 | H8A | 119.1° | 120.0° |
| C1 | C8 | N30 | HN30 | 180.0° | 56.1° |
| C8 | C1 | C2 | C3 | 179.7° | 180.0° |
| C8 | C1 | C2 | H2 | 0.3° | 0.0° |
| C1 | C8 | N30 | H1 | 60.0° | 180.0° |
| N30 | C8 | H8 | H8A | 119.1° | 120.0° |
| C8 | N30 | HN30 | H1 | 120.0° | 124.0° |
| N30 | C8 | C1 | C2 | 97.7° | 100.0° |
| H8 | C8 | N30 | HN30 | 60.0° | 176.1° |
| H8 | C8 | C1 | C2 | 22.3° | 140.0° |
| H8 | C8 | N30 | H1 | 180.0° | 60.0° |
| H8A | C8 | N30 | HN30 | 60.0° | 63.9° |
| H8A | C8 | C1 | C2 | 142.3° | 20.0° |
| H8A | C8 | N30 | H1 | 60.0° | 60.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.2° | 179.7° |
| H2 | C2 | C3 | H3 | 0.8° | 0.3° |
