D07
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | sing | 1.46Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.33Å | Aromatic |
| N | C1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.35Å | Aromatic |
| C1 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C | sing | 1.41Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.74Å | |
| C4 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.34Å | |
| N4 | C6 | sing | 1.46Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | N1 | 123.4° | 125.9° |
| C2 | N | C1 | 126.6° | 125.9° |
| N | C2 | H1 | 109.5° | 109.5° |
| N | C2 | H2 | 109.5° | 109.5° |
| N | C2 | H3 | 109.5° | 109.5° |
| N1 | N | C1 | 110.0° | 108.3° |
| N | N1 | C3 | 107.0° | 109.7° |
| N | C1 | N2 | 124.4° | 134.6° |
| N | C1 | C | 108.8° | 106.6° |
| N1 | C3 | C | 110.9° | 108.5° |
| N1 | C3 | H4 | 124.6° | 125.7° |
| N2 | C1 | C | 126.8° | 118.9° |
| C1 | N2 | C4 | 112.3° | 120.7° |
| C1 | C | C3 | 103.3° | 107.0° |
| C1 | C | C5 | 114.2° | 118.3° |
| N2 | C4 | CL | 112.5° | 118.7° |
| N2 | C4 | N3 | 129.1° | 122.6° |
| C3 | C | C5 | 142.5° | 134.7° |
| C | C3 | H4 | 124.5° | 125.8° |
| C | C5 | N3 | 122.5° | 118.4° |
| C | C5 | N4 | 123.8° | 120.8° |
| CL | C4 | N3 | 118.5° | 118.7° |
| C4 | N3 | C5 | 115.1° | 121.2° |
| N3 | C5 | N4 | 113.7° | 120.8° |
| C5 | N4 | C6 | 126.1° | 120.0° |
| C5 | N4 | H5 | 105.2° | 120.0° |
| C6 | N4 | H5 | 105.2° | 120.0° |
| N4 | C6 | H6 | 109.5° | 109.5° |
| N4 | C6 | H7 | 109.5° | 109.4° |
| N4 | C6 | H8 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | N1 | C1 | 179.7° | 179.8° |
| C2 | N | N1 | C3 | 179.8° | 180.0° |
| C2 | N | C1 | N2 | 0.5° | 0.4° |
| C2 | N | C1 | C | 179.4° | 179.8° |
| N | C2 | H1 | H2 | 120.0° | 120.0° |
| N | C2 | H1 | H3 | 120.0° | 120.0° |
| N | C2 | H2 | H3 | 120.0° | 120.0° |
| N1 | N | C1 | N2 | 179.2° | 179.8° |
| N1 | N | C1 | C | 0.3° | 0.4° |
| N | N1 | C3 | C | 0.4° | 0.0° |
| N1 | N | C2 | H1 | 0.0° | 90.0° |
| N1 | N | C2 | H2 | 120.0° | 150.0° |
| N1 | N | C2 | H3 | 120.0° | 30.0° |
| N | N1 | C3 | H4 | 179.6° | 179.8° |
| C1 | N | N1 | C3 | 0.1° | 0.2° |
| N | C1 | N2 | C | 178.7° | 179.4° |
| N | C1 | N2 | C4 | 179.9° | 179.6° |
| N | C1 | C | C3 | 0.5° | 0.4° |
| N | C1 | C | C5 | 179.2° | 179.7° |
| C1 | N | C2 | H1 | 179.6° | 89.8° |
| C1 | N | C2 | H2 | 60.4° | 30.2° |
| C1 | N | C2 | H3 | 59.6° | 150.3° |
| N1 | C3 | C | C1 | 0.6° | 0.3° |
| N1 | C3 | C | H4 | 180.0° | 179.7° |
| N1 | C3 | C | C5 | 178.6° | 179.9° |
| N2 | C1 | C | C3 | 179.3° | 180.0° |
| N2 | C1 | C | C5 | 1.9° | 0.1° |
| C1 | N2 | C4 | CL | 179.5° | 179.9° |
| C1 | N2 | C4 | N3 | 0.0° | 0.1° |
| C | C1 | N2 | C4 | 1.4° | 0.1° |
| C1 | C | C3 | C5 | 178.1° | 179.9° |
| C1 | C | C5 | N3 | 1.1° | 0.1° |
| C1 | C | C5 | N4 | 179.4° | 180.0° |
| C1 | C | C3 | H4 | 179.5° | 180.0° |
| N2 | C4 | CL | N3 | 179.5° | 180.0° |
| N2 | C4 | N3 | C5 | 0.7° | 0.1° |
| C3 | C | C5 | N3 | 179.0° | 180.0° |
| C3 | C | C5 | N4 | 2.7° | 0.1° |
| C | C5 | N3 | C4 | 0.1° | 0.1° |
| C | C5 | N3 | N4 | 178.5° | 179.9° |
| C | C5 | N4 | C6 | 3.1° | 179.9° |
| C5 | C | C3 | H4 | 1.4° | 0.1° |
| C | C5 | N4 | H5 | 119.1° | 0.0° |
| CL | C4 | N3 | C5 | 178.7° | 180.0° |
| C4 | N3 | C5 | N4 | 178.4° | 180.0° |
| N3 | C5 | N4 | C6 | 178.4° | 0.0° |
| N3 | C5 | N4 | H5 | 59.4° | 179.9° |
| C5 | N4 | C6 | H5 | 122.2° | 180.0° |
| C5 | N4 | C6 | H6 | 180.0° | 60.0° |
| C5 | N4 | C6 | H7 | 60.0° | 60.0° |
| C5 | N4 | C6 | H8 | 60.0° | 180.0° |
| N4 | C6 | H6 | H7 | 120.0° | 120.0° |
| N4 | C6 | H6 | H8 | 120.0° | 120.0° |
| N4 | C6 | H7 | H8 | 120.0° | 120.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H5 | N4 | C6 | H6 | 57.8° | 120.0° |
| H5 | N4 | C6 | H7 | 177.8° | 120.0° |
| H5 | N4 | C6 | H8 | 62.2° | 0.1° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
