YIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| C15 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | O8 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | sing | 1.38Å | 1.33Å | Aromatic |
| C3 | CL4 | sing | 1.74Å | 1.76Å | |
| C2 | CL1 | sing | 1.74Å | 1.73Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C10 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | O8 | sing | 1.43Å | 1.43Å | |
| N12 | N11 | sing | 1.29Å | 1.35Å | Aromatic |
| N12 | N13 | sing | 1.29Å | 1.35Å | Aromatic |
| N14 | N13 | doub | 1.29Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C6 | C5 | C3 | 120.9° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C6 | C7 | C15 | 116.0° | 119.9° |
| C6 | C7 | O8 | 116.4° | 120.0° |
| C7 | C6 | H6 | 119.2° | 120.0° |
| C5 | C3 | C2 | 118.0° | 120.1° |
| C5 | C3 | CL4 | 119.2° | 120.0° |
| C3 | C5 | H5 | 119.6° | 120.0° |
| C7 | C15 | C2 | 121.0° | 120.0° |
| C15 | C7 | O8 | 127.5° | 120.1° |
| C7 | C15 | H15 | 119.5° | 120.0° |
| C15 | C2 | C3 | 122.4° | 120.0° |
| C15 | C2 | CL1 | 117.8° | 120.0° |
| C2 | C15 | H15 | 119.5° | 120.0° |
| C7 | O8 | C9 | 116.4° | 117.0° |
| C2 | C3 | CL4 | 122.7° | 120.0° |
| C3 | C2 | CL1 | 119.8° | 119.9° |
| C9 | C10 | N11 | 118.7° | 126.5° |
| C9 | C10 | N14 | 128.7° | 126.6° |
| C10 | C9 | O8 | 111.9° | 109.4° |
| C10 | C9 | H91C | 108.9° | 109.4° |
| C10 | C9 | H92C | 108.9° | 109.5° |
| N11 | C10 | N14 | 112.5° | 106.9° |
| C10 | N11 | N12 | 104.2° | 107.7° |
| C10 | N14 | N13 | 105.8° | 107.7° |
| O8 | C9 | H91C | 108.9° | 109.5° |
| O8 | C9 | H92C | 108.9° | 109.5° |
| N11 | N12 | N13 | 110.8° | 108.8° |
| N12 | N13 | N14 | 106.6° | 108.9° |
| H91C | C9 | H92C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C5 | C3 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C15 | 2.6° | 0.0° |
| C5 | C6 | C7 | O8 | 179.7° | 180.0° |
| C6 | C5 | C3 | C2 | 4.7° | 0.0° |
| C6 | C5 | C3 | CL4 | 178.7° | 180.0° |
| C7 | C6 | C5 | C3 | 4.5° | 0.0° |
| C6 | C7 | C15 | O8 | 177.4° | 180.0° |
| C6 | C7 | C15 | C2 | 1.2° | 0.0° |
| C6 | C7 | O8 | C9 | 177.4° | 180.0° |
| C7 | C6 | C5 | H5 | 175.5° | 180.0° |
| C6 | C7 | C15 | H15 | 178.8° | 180.0° |
| C5 | C3 | C2 | C15 | 3.3° | 0.0° |
| C5 | C3 | C2 | CL4 | 176.4° | 179.9° |
| C5 | C3 | C2 | CL1 | 178.9° | 180.0° |
| C3 | C5 | C6 | H6 | 175.5° | 179.7° |
| C7 | C15 | C2 | H15 | 180.0° | 179.9° |
| C7 | C15 | C2 | C3 | 1.6° | 0.0° |
| C7 | C15 | C2 | CL1 | 179.4° | 180.0° |
| C15 | C7 | O8 | C9 | 0.1° | 0.0° |
| C15 | C7 | C6 | H6 | 177.4° | 179.7° |
| C2 | C15 | C7 | O8 | 178.6° | 180.0° |
| C15 | C2 | C3 | CL1 | 177.7° | 180.0° |
| C15 | C2 | C3 | CL4 | 179.8° | 179.9° |
| C7 | O8 | C9 | C10 | 65.2° | 180.0° |
| O8 | C7 | C6 | H6 | 0.3° | 0.3° |
| O8 | C7 | C15 | H15 | 1.4° | 0.0° |
| C7 | O8 | C9 | H91C | 55.2° | 60.0° |
| C7 | O8 | C9 | H92C | 174.4° | 60.0° |
| C2 | C3 | C5 | H5 | 175.3° | 180.0° |
| C3 | C2 | C15 | H15 | 178.4° | 180.0° |
| CL4 | C3 | C2 | CL1 | 2.5° | 0.0° |
| CL4 | C3 | C5 | H5 | 1.3° | 0.1° |
| CL1 | C2 | C15 | H15 | 0.6° | 0.1° |
| C9 | C10 | N11 | N14 | 179.7° | 179.7° |
| C10 | C9 | O8 | H91C | 120.4° | 120.0° |
| C10 | C9 | O8 | H92C | 120.4° | 120.0° |
| C9 | C10 | N11 | N12 | 179.0° | 180.0° |
| C9 | C10 | N14 | N13 | 179.3° | 180.0° |
| C10 | C9 | H91C | H92C | 118.9° | 120.0° |
| N11 | C10 | C9 | O8 | 127.2° | 90.0° |
| C10 | N11 | N12 | N13 | 1.2° | 0.2° |
| N11 | C10 | N14 | N13 | 1.0° | 0.3° |
| N11 | C10 | C9 | H91C | 6.8° | 150.0° |
| N11 | C10 | C9 | H92C | 112.4° | 30.0° |
| N14 | C10 | C9 | O8 | 52.5° | 90.3° |
| N14 | C10 | N11 | N12 | 1.4° | 0.3° |
| C10 | N14 | N13 | N12 | 0.3° | 0.2° |
| N14 | C10 | C9 | H91C | 172.8° | 29.7° |
| N14 | C10 | C9 | H92C | 68.0° | 149.6° |
| O8 | C9 | H91C | H92C | 118.9° | 120.0° |
| N11 | N12 | N13 | N14 | 0.6° | 0.0° |
| H6 | C6 | C5 | H5 | 4.5° | 0.2° |
