C0H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N4 | sing | 1.38Å | 1.34Å | |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N | sing | 1.38Å | 1.36Å | |
| N | C4 | sing | 1.40Å | 1.42Å | |
| CL | C3 | sing | 1.74Å | 1.73Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | N1 | 128.1° | 120.1° |
| C7 | N2 | C8 | 113.0° | 120.1° |
| N2 | C7 | H5 | 115.9° | 119.9° |
| C7 | N1 | C6 | 112.0° | 120.1° |
| N1 | C7 | H5 | 116.0° | 120.0° |
| N2 | C8 | N4 | 117.5° | 120.0° |
| N2 | C8 | N3 | 125.5° | 120.0° |
| N1 | C6 | N3 | 126.5° | 119.9° |
| N1 | C6 | N | 118.1° | 120.0° |
| N4 | C8 | N3 | 116.8° | 120.0° |
| C8 | N4 | H7 | 109.5° | 120.0° |
| C8 | N4 | H6 | 109.5° | 120.0° |
| C8 | N3 | C6 | 113.6° | 119.8° |
| N3 | C6 | N | 115.4° | 120.1° |
| C6 | N | C4 | 128.9° | 120.0° |
| C6 | N | H4 | 115.6° | 120.0° |
| N | C4 | C3 | 119.5° | 120.1° |
| N | C4 | C5 | 122.1° | 120.1° |
| C4 | N | H4 | 115.5° | 120.0° |
| CL | C3 | C4 | 119.6° | 120.0° |
| CL | C3 | C2 | 118.3° | 120.1° |
| C3 | C4 | C5 | 118.2° | 119.8° |
| C4 | C3 | C2 | 121.4° | 119.9° |
| C4 | C5 | C | 120.1° | 120.0° |
| C4 | C5 | H3 | 120.0° | 119.9° |
| C3 | C2 | C1 | 119.2° | 120.1° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C5 | C | C1 | 120.2° | 120.1° |
| C | C5 | H3 | 119.9° | 120.1° |
| C5 | C | H | 119.9° | 120.0° |
| C2 | C1 | C | 119.9° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C | C1 | H1 | 120.0° | 119.9° |
| C1 | C | H | 119.9° | 119.9° |
| H7 | N4 | H6 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | N1 | H5 | 180.0° | 179.8° |
| N2 | C7 | N1 | C6 | 10.6° | 0.1° |
| C7 | N2 | C8 | N4 | 179.0° | 180.0° |
| C7 | N2 | C8 | N3 | 5.5° | 0.0° |
| N1 | C7 | N2 | C8 | 7.7° | 0.1° |
| C7 | N1 | C6 | N3 | 12.0° | 0.0° |
| C7 | N1 | C6 | N | 170.6° | 180.0° |
| N2 | C8 | N4 | N3 | 175.9° | 180.0° |
| N2 | C8 | N3 | C6 | 6.8° | 0.0° |
| C8 | N2 | C7 | H5 | 172.3° | 179.7° |
| N2 | C8 | N4 | H7 | 0.0° | 180.0° |
| N2 | C8 | N4 | H6 | 120.0° | 0.0° |
| N1 | C6 | N3 | C8 | 10.5° | 0.0° |
| N1 | C6 | N3 | N | 177.5° | 179.9° |
| N1 | C6 | N | C4 | 174.4° | 5.8° |
| C6 | N1 | C7 | H5 | 169.4° | 179.7° |
| N1 | C6 | N | H4 | 5.6° | 174.2° |
| N4 | C8 | N3 | C6 | 177.6° | 180.0° |
| C8 | N4 | H7 | H6 | 120.0° | 180.0° |
| C8 | N3 | C6 | N | 172.0° | 180.0° |
| N3 | C8 | N4 | H7 | 175.9° | 0.0° |
| N3 | C8 | N4 | H6 | 56.0° | 180.0° |
| N3 | C6 | N | C4 | 7.9° | 174.1° |
| N3 | C6 | N | H4 | 172.1° | 5.9° |
| C6 | N | C4 | H4 | 180.0° | 180.0° |
| C6 | N | C4 | C3 | 140.1° | 155.1° |
| C6 | N | C4 | C5 | 45.2° | 24.9° |
| N | C4 | C3 | CL | 6.7° | 0.1° |
| N | C4 | C3 | C5 | 175.0° | 180.0° |
| N | C4 | C3 | C2 | 176.9° | 180.0° |
| N | C4 | C5 | C | 178.2° | 179.7° |
| N | C4 | C5 | H3 | 1.8° | 0.0° |
| CL | C3 | C4 | C2 | 170.2° | 179.9° |
| CL | C3 | C4 | C5 | 178.4° | 179.9° |
| CL | C3 | C2 | C1 | 174.2° | 179.9° |
| CL | C3 | C2 | H2 | 5.8° | 0.1° |
| C3 | C4 | C5 | C | 3.3° | 0.3° |
| C4 | C3 | C2 | C1 | 3.9° | 0.0° |
| C4 | C3 | C2 | H2 | 176.1° | 180.0° |
| C3 | C4 | C5 | H3 | 176.7° | 180.0° |
| C3 | C4 | N | H4 | 39.9° | 24.9° |
| C5 | C4 | C3 | C2 | 8.1° | 0.0° |
| C4 | C5 | C | H3 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 5.7° | 0.5° |
| C4 | C5 | C | H | 174.3° | 180.0° |
| C5 | C4 | N | H4 | 134.8° | 155.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 5.4° | 0.2° |
| C3 | C2 | C1 | H1 | 174.7° | 180.0° |
| C5 | C | C1 | C2 | 10.1° | 0.4° |
| C5 | C | C1 | H | 180.0° | 179.6° |
| C5 | C | C1 | H1 | 169.9° | 179.7° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | H | 169.9° | 180.0° |
| C | C1 | C2 | H2 | 174.7° | 179.8° |
| C1 | C | C5 | H3 | 174.3° | 179.8° |
| H1 | C1 | C2 | H2 | 5.3° | 0.0° |
| H1 | C1 | C | H | 10.1° | 0.2° |
| H3 | C5 | C | H | 5.7° | 0.2° |
