9EZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.46Å | |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.37Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | C1 | 119.7° | 120.3° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C3 | C2 | H11 | 120.1° | 119.8° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C3 | C4 | H1 | 120.0° | 120.1° |
| C4 | C3 | H7 | 119.6° | 119.9° |
| C2 | C1 | C6 | 119.9° | 120.1° |
| C2 | C1 | H10 | 120.0° | 120.0° |
| C1 | C2 | H11 | 120.1° | 119.9° |
| C4 | C5 | C6 | 118.5° | 119.8° |
| C4 | C5 | C7 | 120.6° | 120.1° |
| C5 | C4 | H1 | 120.1° | 120.1° |
| C1 | C6 | C5 | 121.0° | 119.8° |
| C1 | C6 | H2 | 119.5° | 120.1° |
| C6 | C1 | H10 | 120.0° | 119.9° |
| C6 | C5 | C7 | 120.6° | 120.1° |
| C5 | C6 | H2 | 119.5° | 120.1° |
| C5 | C7 | N2 | 119.8° | 125.9° |
| C5 | C7 | C8 | 130.3° | 125.9° |
| C7 | N2 | N1 | 106.9° | 108.3° |
| N2 | C7 | C8 | 109.7° | 108.1° |
| N2 | N1 | C10 | 120.4° | 126.0° |
| N2 | N1 | C9 | 110.9° | 108.0° |
| C7 | C8 | C9 | 105.6° | 107.8° |
| C7 | C8 | H3 | 127.2° | 126.1° |
| C10 | N1 | C9 | 128.6° | 126.0° |
| N1 | C10 | H4 | 109.5° | 109.5° |
| N1 | C10 | H5 | 109.5° | 109.5° |
| N1 | C10 | H6 | 109.5° | 109.5° |
| N1 | C9 | C8 | 106.9° | 107.7° |
| N1 | C9 | N3 | 121.8° | 126.1° |
| C8 | C9 | N3 | 131.3° | 126.2° |
| C9 | C8 | H3 | 127.2° | 126.1° |
| C9 | N3 | H8 | 109.5° | 119.9° |
| C9 | N3 | H9 | 109.5° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H8 | N3 | H9 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H7 | 180.0° | 179.4° |
| C3 | C2 | C1 | H11 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C1 | C6 | 2.1° | 0.7° |
| C2 | C3 | C4 | H1 | 177.9° | 179.8° |
| C3 | C2 | C1 | H10 | 177.9° | 179.7° |
| C4 | C3 | C2 | C1 | 1.4° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 3.5° | 0.2° |
| C3 | C4 | C5 | C7 | 178.2° | 179.8° |
| C4 | C3 | C2 | H11 | 178.6° | 180.0° |
| C2 | C1 | C6 | H10 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 3.6° | 0.4° |
| C2 | C1 | C6 | H2 | 176.4° | 179.5° |
| C1 | C2 | C3 | H7 | 178.6° | 179.9° |
| C4 | C5 | C6 | C1 | 4.3° | 0.0° |
| C4 | C5 | C6 | C7 | 174.7° | 179.9° |
| C4 | C5 | C7 | N2 | 7.2° | 0.3° |
| C4 | C5 | C7 | C8 | 177.3° | 180.0° |
| C4 | C5 | C6 | H2 | 175.7° | 180.0° |
| C5 | C4 | C3 | H7 | 177.9° | 179.5° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C7 | 179.0° | 180.0° |
| C6 | C1 | C2 | H11 | 177.9° | 179.8° |
| C6 | C5 | C7 | N2 | 167.4° | 179.6° |
| C6 | C5 | C7 | C8 | 8.1° | 0.0° |
| C6 | C5 | C4 | H1 | 176.5° | 180.0° |
| C5 | C6 | C1 | H10 | 176.4° | 180.0° |
| C5 | C7 | N2 | C8 | 176.3° | 179.7° |
| C5 | C7 | N2 | N1 | 177.3° | 179.8° |
| C5 | C7 | C8 | C9 | 176.3° | 180.0° |
| C7 | C5 | C4 | H1 | 1.8° | 0.0° |
| C7 | C5 | C6 | H2 | 1.0° | 0.1° |
| C5 | C7 | C8 | H3 | 3.6° | 0.0° |
| C7 | N2 | N1 | C10 | 178.7° | 179.8° |
| C7 | N2 | N1 | C9 | 1.0° | 0.5° |
| N2 | C7 | C8 | C9 | 0.5° | 0.2° |
| N2 | C7 | C8 | H3 | 179.5° | 179.7° |
| N1 | N2 | C7 | C8 | 0.9° | 0.4° |
| N2 | N1 | C10 | C9 | 177.2° | 179.6° |
| N2 | N1 | C9 | C8 | 0.7° | 0.3° |
| N2 | N1 | C9 | N3 | 179.0° | 179.8° |
| N2 | N1 | C10 | H4 | 0.0° | 89.7° |
| N2 | N1 | C10 | H5 | 120.0° | 30.3° |
| N2 | N1 | C10 | H6 | 120.0° | 150.3° |
| C7 | C8 | C9 | N1 | 0.1° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | N3 | 178.1° | 179.9° |
| C10 | N1 | C9 | C8 | 178.1° | 180.0° |
| C10 | N1 | C9 | N3 | 3.6° | 0.1° |
| N1 | C10 | H4 | H5 | 120.0° | 120.0° |
| N1 | C10 | H4 | H6 | 120.0° | 120.0° |
| N1 | C10 | H5 | H6 | 120.0° | 120.0° |
| N1 | C9 | C8 | N3 | 178.1° | 179.9° |
| N1 | C9 | C8 | H3 | 179.9° | 180.0° |
| C9 | N1 | C10 | H4 | 177.2° | 90.0° |
| C9 | N1 | C10 | H5 | 62.8° | 150.0° |
| C9 | N1 | C10 | H6 | 57.2° | 30.0° |
| N1 | C9 | N3 | H8 | 180.0° | 180.0° |
| N1 | C9 | N3 | H9 | 60.0° | 0.0° |
| C8 | C9 | N3 | H8 | 2.2° | 0.1° |
| C8 | C9 | N3 | H9 | 122.2° | 179.9° |
| N3 | C9 | C8 | H3 | 1.9° | 0.1° |
| C9 | N3 | H8 | H9 | 120.0° | 180.0° |
| H1 | C4 | C3 | H7 | 2.1° | 0.3° |
| H2 | C6 | C1 | H10 | 3.6° | 0.1° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C3 | C2 | H11 | 1.4° | 0.5° |
| H10 | C1 | C2 | H11 | 2.1° | 0.2° |
