YI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C8 | O9 | sing | 1.36Å | 1.38Å | |
| C2 | C4 | sing | 1.51Å | 1.55Å | |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| C2 | O1 | sing | 1.34Å | 1.27Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | O9 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 119.7° | 120.1° |
| C6 | C7 | C8 | 118.0° | 119.9° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | H7 | 121.0° | 120.0° |
| C6 | C5 | C13 | 122.1° | 120.1° |
| C6 | C5 | C4 | 115.2° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C12 | C13 | C5 | 118.9° | 120.1° |
| C13 | C12 | C8 | 117.8° | 120.0° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| C13 | C12 | H12 | 121.1° | 120.0° |
| C13 | C5 | C4 | 122.7° | 120.0° |
| C5 | C13 | H13 | 120.6° | 120.0° |
| C7 | C8 | C12 | 123.5° | 119.9° |
| C7 | C8 | O9 | 112.0° | 120.0° |
| C8 | C7 | H7 | 121.0° | 120.1° |
| C12 | C8 | O9 | 124.4° | 120.1° |
| C8 | C12 | H12 | 121.1° | 120.0° |
| C5 | C4 | C2 | 111.3° | 109.5° |
| C5 | C4 | H41C | 109.0° | 109.5° |
| C5 | C4 | H42C | 109.0° | 109.5° |
| C8 | O9 | C10 | 109.0° | 117.0° |
| C4 | C2 | O3 | 116.5° | 120.0° |
| C4 | C2 | O1 | 120.5° | 120.0° |
| C2 | C4 | H41C | 109.0° | 109.5° |
| C2 | C4 | H42C | 109.0° | 109.5° |
| O3 | C2 | O1 | 123.0° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C11 | C10 | O9 | 106.1° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C11 | C10 | H101 | 110.3° | 109.5° |
| C11 | C10 | H102 | 110.3° | 109.5° |
| O9 | C10 | H101 | 110.3° | 109.5° |
| O9 | C10 | H102 | 110.3° | 109.4° |
| H41C | C4 | H42C | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C13 | 2.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C12 | 0.1° | 0.1° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C6 | C7 | C8 | O9 | 179.5° | 179.7° |
| C6 | C5 | C13 | C12 | 1.0° | 0.0° |
| C6 | C5 | C13 | C4 | 177.1° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.1° |
| C6 | C5 | C4 | C2 | 53.3° | 90.0° |
| C5 | C6 | C7 | H7 | 178.5° | 179.9° |
| C6 | C5 | C13 | H13 | 179.0° | 180.0° |
| C6 | C5 | C4 | H41C | 173.6° | 30.0° |
| C6 | C5 | C4 | H42C | 67.0° | 149.9° |
| C12 | C13 | C5 | H13 | 180.0° | 180.0° |
| C13 | C12 | C8 | C7 | 0.9° | 0.1° |
| C13 | C12 | C8 | H12 | 180.0° | 179.6° |
| C12 | C13 | C5 | C4 | 178.1° | 180.0° |
| C13 | C12 | C8 | O9 | 179.6° | 179.8° |
| C5 | C13 | C12 | C8 | 0.5° | 0.0° |
| C13 | C5 | C4 | C2 | 129.4° | 90.0° |
| C13 | C5 | C6 | H6 | 177.9° | 180.0° |
| C5 | C13 | C12 | H12 | 179.5° | 179.7° |
| C13 | C5 | C4 | H41C | 9.1° | 150.0° |
| C13 | C5 | C4 | H42C | 110.3° | 30.1° |
| C7 | C8 | C12 | O9 | 179.5° | 179.8° |
| C7 | C8 | O9 | C10 | 174.1° | 0.2° |
| C8 | C7 | C6 | H6 | 178.4° | 179.9° |
| C7 | C8 | C12 | H12 | 179.0° | 179.7° |
| C12 | C8 | O9 | C10 | 6.4° | 180.0° |
| C12 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C12 | C13 | H13 | 179.5° | 180.0° |
| C5 | C4 | C2 | H41C | 120.3° | 120.1° |
| C5 | C4 | C2 | H42C | 120.3° | 120.0° |
| C5 | C4 | C2 | O3 | 75.2° | 0.0° |
| C5 | C4 | C2 | O1 | 103.8° | 180.0° |
| C4 | C5 | C6 | H6 | 0.6° | 0.0° |
| C4 | C5 | C13 | H13 | 1.9° | 0.1° |
| C5 | C4 | H41C | H42C | 119.2° | 120.0° |
| C8 | O9 | C10 | C11 | 172.2° | 180.0° |
| O9 | C8 | C7 | H7 | 0.5° | 0.1° |
| O9 | C8 | C12 | H12 | 0.4° | 0.1° |
| C8 | O9 | C10 | H101 | 52.7° | 60.0° |
| C8 | O9 | C10 | H102 | 68.3° | 60.0° |
| C4 | C2 | O3 | O1 | 179.0° | 180.0° |
| C2 | C4 | H41C | H42C | 119.1° | 120.0° |
| C4 | C2 | O1 | H1 | 179.0° | 180.0° |
| O3 | C2 | C4 | H41C | 45.1° | 120.1° |
| O3 | C2 | C4 | H42C | 164.5° | 120.0° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| O1 | C2 | C4 | H41C | 135.9° | 60.0° |
| O1 | C2 | C4 | H42C | 16.4° | 59.9° |
| C11 | C10 | O9 | H101 | 119.4° | 120.0° |
| C11 | C10 | O9 | H102 | 119.5° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.1° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 121.6° | 120.0° |
| O9 | C10 | C11 | H111 | 180.0° | 60.0° |
| O9 | C10 | C11 | H112 | 60.0° | 60.0° |
| O9 | C10 | C11 | H113 | 60.0° | 180.0° |
| O9 | C10 | H101 | H102 | 121.6° | 120.0° |
| H6 | C6 | C7 | H7 | 1.6° | 0.1° |
| H13 | C13 | C12 | H12 | 0.5° | 0.4° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | C10 | H101 | 60.5° | 180.0° |
| H111 | C11 | C10 | H102 | 60.5° | 60.0° |
| H112 | C11 | C10 | H101 | 59.4° | 60.0° |
| H112 | C11 | C10 | H102 | 179.5° | 180.0° |
| H113 | C11 | C10 | H101 | 179.4° | 60.0° |
| H113 | C11 | C10 | H102 | 59.5° | 60.1° |
