7B4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N | sing | 1.28Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.47Å | 12.76Å | |
| C6 | C8 | sing | 1.51Å | 11.38Å | |
| C7 | H1 | sing | 1.09Å | 0.00Å | |
| C7 | H2 | sing | 1.09Å | 0.00Å | |
| C7 | H7 | sing | 1.09Å | 0.00Å | |
| C8 | H8 | sing | 1.09Å | 0.00Å | |
| C8 | H9 | sing | 1.09Å | 0.00Å | |
| C8 | H10 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N2 | C1 | 110.4° | 111.2° |
| N2 | C6 | C5 | 106.6° | 108.6° |
| C6 | N2 | C7 | 7.0° | 124.4° |
| N2 | C6 | C8 | 172.1° | 125.7° |
| N2 | C1 | C | 123.7° | 125.7° |
| N2 | C1 | C2 | 106.1° | 108.6° |
| C1 | N2 | C7 | 106.8° | 124.4° |
| C6 | C5 | C2 | 108.1° | 105.8° |
| C6 | C5 | C4 | 136.1° | 137.4° |
| C5 | C6 | C8 | 69.6° | 125.7° |
| C | C1 | C2 | 130.2° | 125.7° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.4° | 109.5° |
| C1 | C2 | C5 | 108.7° | 105.7° |
| C1 | C2 | C3 | 134.4° | 137.4° |
| C2 | C5 | C4 | 115.8° | 116.8° |
| C5 | C2 | C3 | 116.9° | 116.9° |
| C5 | C4 | CL | 119.9° | 120.6° |
| C5 | C4 | N1 | 124.8° | 118.7° |
| CL | C4 | N1 | 115.2° | 120.6° |
| C2 | C3 | N | 123.7° | 118.8° |
| C2 | C3 | H3 | 118.2° | 120.6° |
| C4 | N1 | N | 119.2° | 124.3° |
| C3 | N | N1 | 119.6° | 124.4° |
| N | C3 | H3 | 118.1° | 120.6° |
| H4 | C | H5 | 109.4° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| N2 | C7 | H1 | 90.0° | 109.5° |
| N2 | C7 | H2 | 90.0° | 109.5° |
| N2 | C7 | H7 | 90.0° | 109.5° |
| C6 | C8 | H8 | 90.0° | 109.5° |
| C6 | C8 | H9 | 90.0° | 109.5° |
| C6 | C8 | H10 | 90.0° | 109.5° |
| H1 | C7 | H2 | 90.0° | 109.5° |
| H1 | C7 | H7 | 90.0° | 109.4° |
| H2 | C7 | H7 | 90.0° | 109.5° |
| H8 | C8 | H9 | 90.0° | 109.5° |
| H8 | C8 | H10 | 90.0° | 109.4° |
| H9 | C8 | H10 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N2 | C1 | C7 | 6.4° | 180.0° |
| N2 | C6 | C5 | C8 | 172.7° | 179.9° |
| C6 | N2 | C1 | C | 178.0° | 180.0° |
| C6 | N2 | C1 | C2 | 0.4° | 0.0° |
| N2 | C6 | C5 | C2 | 0.1° | 0.1° |
| N2 | C6 | C5 | C4 | 178.6° | 180.0° |
| C6 | N2 | C7 | H1 | 90.0° | 90.0° |
| C6 | N2 | C7 | H2 | 90.0° | 150.0° |
| C6 | N2 | C7 | H7 | 90.0° | 30.0° |
| N2 | C6 | C8 | H8 | 90.0° | 90.1° |
| N2 | C6 | C8 | H9 | 90.0° | 30.0° |
| N2 | C6 | C8 | H10 | 90.0° | 150.0° |
| C1 | N2 | C6 | C5 | 0.2° | 0.1° |
| N2 | C1 | C | C2 | 178.1° | 180.0° |
| N2 | C1 | C2 | C5 | 0.5° | 0.0° |
| N2 | C1 | C2 | C3 | 179.8° | 180.0° |
| N2 | C1 | C | H4 | 90.9° | 90.0° |
| N2 | C1 | C | H5 | 149.2° | 150.0° |
| N2 | C1 | C | H6 | 29.2° | 30.0° |
| C1 | N2 | C6 | C8 | 60.2° | 180.0° |
| C1 | N2 | C7 | H1 | 90.0° | 90.0° |
| C1 | N2 | C7 | H2 | 90.0° | 30.0° |
| C1 | N2 | C7 | H7 | 90.0° | 150.0° |
| C6 | C5 | C2 | C1 | 0.4° | 0.0° |
| C6 | C5 | C2 | C4 | 179.0° | 179.9° |
| C6 | C5 | C4 | CL | 2.7° | 0.2° |
| C6 | C5 | C2 | C3 | 179.8° | 180.0° |
| C6 | C5 | C4 | N1 | 179.9° | 179.9° |
| C5 | C6 | N2 | C7 | 60.4° | 180.0° |
| C5 | C6 | C8 | H8 | 90.0° | 90.0° |
| C5 | C6 | C8 | H9 | 90.0° | 149.9° |
| C5 | C6 | C8 | H10 | 90.0° | 29.9° |
| C | C1 | C2 | C5 | 177.8° | 179.9° |
| C | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | N2 | C7 | 171.7° | 0.1° |
| C1 | C2 | C5 | C3 | 179.4° | 180.0° |
| C1 | C2 | C5 | C4 | 178.6° | 180.0° |
| C1 | C2 | C3 | N | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C1 | C | H4 | 91.1° | 90.0° |
| C2 | C1 | C | H5 | 28.9° | 30.0° |
| C2 | C1 | C | H6 | 148.9° | 150.0° |
| C2 | C1 | N2 | C7 | 6.8° | 180.0° |
| C2 | C5 | C4 | CL | 175.9° | 179.7° |
| C2 | C5 | C4 | N1 | 1.3° | 0.0° |
| C5 | C2 | C3 | N | 0.0° | 0.0° |
| C5 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C5 | C6 | C8 | 172.8° | 180.0° |
| C5 | C4 | CL | N1 | 177.4° | 179.7° |
| C4 | C5 | C2 | C3 | 0.8° | 0.0° |
| C5 | C4 | N1 | N | 0.9° | 0.0° |
| C4 | C5 | C6 | C8 | 5.9° | 0.1° |
| CL | C4 | N1 | N | 176.4° | 179.7° |
| C2 | C3 | N | H3 | 180.0° | 179.9° |
| C2 | C3 | N | N1 | 0.4° | 0.0° |
| C4 | N1 | N | C3 | 0.0° | 0.0° |
| N1 | N | C3 | H3 | 179.6° | 179.9° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| C7 | N2 | C6 | C8 | 0.0° | 0.1° |
| N2 | C7 | H1 | H2 | 90.0° | 120.0° |
| N2 | C7 | H1 | H7 | 90.0° | 120.0° |
| N2 | C7 | H2 | H7 | 90.0° | 120.0° |
| C6 | C8 | H8 | H9 | 90.0° | 120.1° |
| C6 | C8 | H8 | H10 | 90.0° | 120.0° |
| C6 | C8 | H9 | H10 | 90.0° | 120.0° |
| H1 | C7 | H2 | H7 | 90.0° | 119.9° |
| H8 | C8 | H9 | H10 | 90.0° | 120.0° |
