INE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| N1 | H11 | sing | 0.97Å | 1.02Å | |
| N2 | C3 | doub | 1.30Å | 1.43Å | Aromatic |
| C3 | C9 | sing | 1.46Å | 1.39Å | Aromatic |
| C3 | BR | sing | 1.89Å | 1.76Å | |
| C4 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | N10 | sing | 1.48Å | 1.32Å | |
| C8 | C9 | doub | 1.41Å | 1.37Å | Aromatic |
| N10 | O11 | sing | 1.22Å | 1.21Å | |
| N10 | O12 | doub | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C8 | 109.8° | 109.1° |
| N2 | N1 | H11 | 126.7° | 125.5° |
| N1 | N2 | C3 | 107.1° | 110.2° |
| C8 | N1 | H11 | 123.5° | 125.4° |
| N1 | C8 | C7 | 128.3° | 133.9° |
| N1 | C8 | C9 | 109.8° | 106.7° |
| N2 | C3 | C9 | 105.1° | 107.7° |
| N2 | C3 | BR | 126.1° | 126.1° |
| C9 | C3 | BR | 128.7° | 126.1° |
| C3 | C9 | C4 | 131.5° | 134.0° |
| C3 | C9 | C8 | 108.2° | 106.3° |
| C5 | C4 | C9 | 117.7° | 119.6° |
| C5 | C4 | H41 | 121.1° | 120.2° |
| C4 | C5 | C6 | 121.5° | 120.6° |
| C4 | C5 | H51 | 120.5° | 119.7° |
| C9 | C4 | H41 | 121.1° | 120.2° |
| C4 | C9 | C8 | 120.3° | 119.7° |
| C6 | C5 | H51 | 118.0° | 119.7° |
| C5 | C6 | C7 | 121.1° | 120.8° |
| C5 | C6 | H61 | 119.2° | 119.6° |
| C7 | C6 | H61 | 119.7° | 119.6° |
| C6 | C7 | C8 | 117.4° | 119.9° |
| C6 | C7 | N10 | 123.0° | 120.0° |
| C8 | C7 | N10 | 119.5° | 120.1° |
| C7 | C8 | C9 | 121.6° | 119.4° |
| C7 | N10 | O11 | 117.1° | 120.0° |
| C7 | N10 | O12 | 127.6° | 120.0° |
| O11 | N10 | O12 | 115.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C8 | H11 | 180.0° | 179.8° |
| N1 | N2 | C3 | C9 | 0.4° | 0.0° |
| N1 | N2 | C3 | BR | 176.6° | 180.0° |
| N2 | N1 | C8 | C7 | 176.4° | 179.6° |
| N2 | N1 | C8 | C9 | 3.3° | 0.3° |
| C8 | N1 | N2 | C3 | 2.3° | 0.1° |
| N1 | C8 | C9 | C3 | 3.0° | 0.3° |
| N1 | C8 | C9 | C4 | 179.2° | 179.8° |
| N1 | C8 | C7 | C6 | 178.1° | 179.7° |
| N1 | C8 | C7 | C9 | 172.3° | 179.2° |
| N1 | C8 | C7 | N10 | 3.3° | 0.6° |
| H11 | N1 | N2 | C3 | 177.7° | 179.9° |
| H11 | N1 | C8 | C7 | 3.6° | 0.6° |
| H11 | N1 | C8 | C9 | 176.7° | 179.9° |
| N2 | C3 | C9 | BR | 176.9° | 180.0° |
| N2 | C3 | C9 | C4 | 178.9° | 179.9° |
| N2 | C3 | C9 | C8 | 1.5° | 0.2° |
| C3 | C9 | C4 | C5 | 179.1° | 180.0° |
| C3 | C9 | C4 | C8 | 177.2° | 179.8° |
| C3 | C9 | C4 | H41 | 0.9° | 0.0° |
| C3 | C9 | C8 | C7 | 176.6° | 179.7° |
| BR | C3 | C9 | C4 | 4.2° | 0.1° |
| BR | C3 | C9 | C8 | 178.4° | 179.8° |
| C5 | C4 | C9 | H41 | 180.0° | 180.0° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.6° | 0.0° |
| C4 | C5 | C6 | H61 | 177.4° | 180.0° |
| C5 | C4 | C9 | C8 | 3.7° | 0.2° |
| C9 | C4 | C5 | C6 | 2.2° | 0.0° |
| C9 | C4 | C5 | H51 | 177.8° | 180.0° |
| C4 | C9 | C8 | C7 | 5.6° | 0.4° |
| H41 | C4 | C5 | C6 | 177.8° | 180.0° |
| H41 | C4 | C5 | H51 | 2.2° | 0.0° |
| H41 | C4 | C9 | C8 | 176.3° | 179.8° |
| C5 | C6 | C7 | H61 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 4.2° | 0.3° |
| C5 | C6 | C7 | N10 | 177.2° | 180.0° |
| H51 | C5 | C6 | C7 | 177.4° | 179.9° |
| H51 | C5 | C6 | H61 | 2.6° | 0.0° |
| C6 | C7 | C8 | N10 | 178.7° | 179.7° |
| C6 | C7 | C8 | C9 | 5.7° | 0.5° |
| C6 | C7 | N10 | O11 | 0.7° | 0.0° |
| C6 | C7 | N10 | O12 | 174.9° | 179.7° |
| H61 | C6 | C7 | C8 | 175.8° | 179.8° |
| H61 | C6 | C7 | N10 | 2.8° | 0.0° |
| C8 | C7 | N10 | O11 | 179.3° | 179.8° |
| C8 | C7 | N10 | O12 | 3.7° | 0.6° |
| N10 | C7 | C8 | C9 | 175.6° | 179.8° |
| C7 | N10 | O11 | O12 | 176.1° | 179.7° |
