YIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C2 | CL1 | sing | 1.74Å | 1.72Å | |
| C9 | C8 | sing | 1.51Å | 1.47Å | |
| C9 | N13 | doub | 1.33Å | 1.32Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| N13 | N12 | sing | 1.29Å | 1.36Å | Aromatic |
| N10 | N11 | sing | 1.29Å | 1.35Å | Aromatic |
| N12 | N11 | doub | 1.29Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C7 | 120.2° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C4 | C7 | C6 | 119.4° | 120.0° |
| C4 | C7 | C8 | 123.2° | 120.0° |
| C7 | C4 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | C2 | 119.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.1° |
| C6 | C7 | C8 | 117.4° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C3 | C2 | C5 | 121.0° | 119.9° |
| C3 | C2 | CL1 | 121.1° | 120.1° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C5 | C2 | CL1 | 117.9° | 120.0° |
| C2 | C5 | H5 | 120.3° | 120.0° |
| C7 | C8 | C9 | 109.3° | 109.5° |
| C7 | C8 | H81C | 109.5° | 109.5° |
| C7 | C8 | H82C | 109.5° | 109.5° |
| C8 | C9 | N13 | 118.2° | 126.6° |
| C8 | C9 | N10 | 127.7° | 126.6° |
| C9 | C8 | H81C | 109.5° | 109.5° |
| C9 | C8 | H82C | 109.5° | 109.4° |
| N13 | C9 | N10 | 114.0° | 106.8° |
| C9 | N13 | N12 | 104.6° | 107.6° |
| C9 | N10 | N11 | 103.6° | 107.6° |
| N13 | N12 | N11 | 108.2° | 109.0° |
| N10 | N11 | N12 | 109.6° | 109.0° |
| H81C | C8 | H82C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C7 | H4 | 180.0° | 179.3° |
| C3 | C4 | C7 | C6 | 0.7° | 0.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C4 | C3 | C2 | C5 | 1.2° | 0.6° |
| C3 | C4 | C7 | C8 | 178.2° | 179.7° |
| C4 | C3 | C2 | CL1 | 179.7° | 179.7° |
| C4 | C7 | C6 | C5 | 0.3° | 0.0° |
| C4 | C7 | C6 | C8 | 179.0° | 179.9° |
| C7 | C4 | C3 | C2 | 1.5° | 0.7° |
| C4 | C7 | C8 | C9 | 28.1° | 90.1° |
| C7 | C4 | C3 | H3 | 178.6° | 179.9° |
| C4 | C7 | C6 | H6 | 179.6° | 180.0° |
| C4 | C7 | C8 | H81C | 148.0° | 30.0° |
| C4 | C7 | C8 | H82C | 91.9° | 149.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C2 | C3 | 0.1° | 0.2° |
| C6 | C5 | C2 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.3° | 179.9° |
| C6 | C5 | C2 | CL1 | 179.3° | 180.0° |
| C7 | C6 | C5 | C2 | 0.6° | 0.1° |
| C6 | C7 | C8 | C9 | 153.0° | 90.0° |
| C6 | C7 | C4 | H4 | 179.3° | 179.7° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | C7 | C8 | H81C | 33.0° | 150.0° |
| C6 | C7 | C8 | H82C | 87.1° | 30.0° |
| C3 | C2 | C5 | CL1 | 179.2° | 179.7° |
| C2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C3 | C2 | C5 | H5 | 179.9° | 179.7° |
| C5 | C2 | C3 | H3 | 178.8° | 180.0° |
| C2 | C5 | C6 | H6 | 179.4° | 180.0° |
| C7 | C8 | C9 | H81C | 119.9° | 120.0° |
| C7 | C8 | C9 | H82C | 120.0° | 120.0° |
| C7 | C8 | C9 | N13 | 97.6° | 90.0° |
| C7 | C8 | C9 | N10 | 79.2° | 89.6° |
| C8 | C7 | C4 | H4 | 1.8° | 0.4° |
| C8 | C7 | C6 | H6 | 0.7° | 0.0° |
| C7 | C8 | H81C | H82C | 120.1° | 120.0° |
| CL1 | C2 | C3 | H3 | 0.3° | 0.3° |
| CL1 | C2 | C5 | H5 | 0.7° | 0.0° |
| C8 | C9 | N13 | N10 | 177.2° | 179.7° |
| C8 | C9 | N13 | N12 | 178.8° | 179.9° |
| C8 | C9 | N10 | N11 | 178.0° | 180.0° |
| C9 | C8 | H81C | H82C | 120.1° | 120.0° |
| N13 | C9 | N10 | N11 | 1.1° | 0.3° |
| C9 | N13 | N12 | N11 | 1.4° | 0.3° |
| N13 | C9 | C8 | H81C | 22.4° | 30.0° |
| N13 | C9 | C8 | H82C | 142.5° | 150.0° |
| N10 | C9 | N13 | N12 | 1.6° | 0.4° |
| C9 | N10 | N11 | N12 | 0.2° | 0.1° |
| N10 | C9 | C8 | H81C | 160.9° | 150.3° |
| N10 | C9 | C8 | H82C | 40.8° | 30.3° |
| N13 | N12 | N11 | N10 | 0.8° | 0.2° |
| H4 | C4 | C3 | H3 | 1.5° | 0.6° |
| H6 | C6 | C5 | H5 | 0.6° | 0.0° |
