HHY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C3 | O | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.29Å | Aromatic |
| O | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.41Å | Aromatic |
| C2 | N | doub | 1.30Å | 1.28Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| O2 | C10 | doub | 1.21Å | 1.26Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C10 | C | sing | 1.51Å | 1.51Å | |
| C10 | O1 | sing | 1.34Å | 1.25Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.3° | 120.2° |
| C8 | C7 | C6 | 119.9° | 120.3° |
| C8 | C7 | H6 | 120.1° | 119.9° |
| C7 | C8 | H7 | 119.9° | 119.9° |
| C8 | C9 | C4 | 120.3° | 119.8° |
| C9 | C8 | H7 | 119.9° | 119.9° |
| C8 | C9 | H8 | 119.8° | 120.1° |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C6 | C7 | H6 | 120.0° | 119.9° |
| C9 | C4 | C5 | 118.9° | 119.7° |
| C9 | C4 | C3 | 120.6° | 120.1° |
| C4 | C9 | H8 | 119.8° | 120.1° |
| C6 | C5 | C4 | 120.3° | 119.8° |
| C6 | C5 | H4 | 119.8° | 120.1° |
| C5 | C6 | H5 | 119.9° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C4 | C5 | H4 | 119.9° | 120.1° |
| C4 | C3 | O | 117.6° | 126.4° |
| C4 | C3 | N1 | 128.6° | 126.4° |
| O | C3 | N1 | 112.0° | 107.2° |
| C3 | O | C2 | 102.6° | 106.4° |
| C3 | N1 | N | 106.4° | 109.3° |
| O | C2 | N | 112.5° | 107.6° |
| O | C2 | C1 | 117.8° | 126.2° |
| N1 | N | C2 | 106.4° | 109.5° |
| N | C2 | C1 | 129.6° | 126.2° |
| C2 | C1 | C | 114.3° | 109.5° |
| C2 | C1 | H2 | 108.3° | 109.5° |
| C2 | C1 | H3 | 108.3° | 109.5° |
| O2 | C10 | C | 118.4° | 120.0° |
| O2 | C10 | O1 | 124.0° | 120.0° |
| C1 | C | C10 | 114.6° | 109.5° |
| C | C1 | H2 | 108.3° | 109.5° |
| C | C1 | H3 | 108.3° | 109.4° |
| C1 | C | H9 | 108.1° | 109.5° |
| C1 | C | H10 | 108.1° | 109.4° |
| C | C10 | O1 | 117.5° | 120.0° |
| C10 | C | H9 | 108.2° | 109.5° |
| C10 | C | H10 | 108.2° | 109.5° |
| C10 | O1 | H1 | 109.5° | 117.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H7 | 180.0° | 179.7° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.6° |
| C8 | C7 | C6 | C5 | 1.0° | 0.1° |
| C8 | C7 | C6 | H5 | 179.0° | 179.9° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 1.9° | 0.3° |
| C8 | C9 | C4 | H8 | 180.0° | 179.4° |
| C8 | C9 | C4 | C5 | 2.5° | 0.6° |
| C8 | C9 | C4 | C3 | 172.6° | 179.7° |
| C9 | C8 | C7 | H6 | 178.1° | 179.7° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.7° | 0.1° |
| C7 | C6 | C5 | H4 | 178.3° | 179.9° |
| C6 | C7 | C8 | H7 | 178.1° | 180.0° |
| C9 | C4 | C5 | C6 | 3.4° | 0.3° |
| C9 | C4 | C5 | C3 | 175.1° | 179.6° |
| C9 | C4 | C3 | O | 24.5° | 0.3° |
| C9 | C4 | C3 | N1 | 172.2° | 179.4° |
| C9 | C4 | C5 | H4 | 176.6° | 179.8° |
| C4 | C9 | C8 | H7 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 171.7° | 180.0° |
| C5 | C6 | C7 | H6 | 179.0° | 180.0° |
| C5 | C4 | C3 | O | 150.6° | 180.0° |
| C5 | C4 | C3 | N1 | 12.7° | 0.2° |
| C4 | C5 | C6 | H5 | 178.3° | 179.9° |
| C5 | C4 | C9 | H8 | 177.4° | 180.0° |
| C4 | C3 | O | N1 | 166.0° | 179.8° |
| C4 | C3 | O | C2 | 164.9° | 180.0° |
| C4 | C3 | N1 | N | 163.0° | 179.8° |
| C3 | C4 | C5 | H4 | 8.3° | 0.1° |
| C3 | C4 | C9 | H8 | 7.5° | 0.4° |
| O | C3 | N1 | N | 1.1° | 0.4° |
| C3 | O | C2 | N | 0.6° | 0.0° |
| C3 | O | C2 | C1 | 179.4° | 179.7° |
| N1 | C3 | O | C2 | 1.0° | 0.2° |
| C3 | N1 | N | C2 | 0.6° | 0.4° |
| O | C2 | N | N1 | 0.0° | 0.3° |
| O | C2 | N | C1 | 180.0° | 179.7° |
| O | C2 | C1 | C | 171.6° | 89.7° |
| O | C2 | C1 | H2 | 67.7° | 30.3° |
| O | C2 | C1 | H3 | 50.9° | 150.3° |
| N1 | N | C2 | C1 | 180.0° | 180.0° |
| N | C2 | C1 | C | 8.4° | 90.0° |
| N | C2 | C1 | H2 | 112.3° | 150.0° |
| N | C2 | C1 | H3 | 129.1° | 30.0° |
| C2 | C1 | C | H2 | 120.7° | 120.0° |
| C2 | C1 | C | H3 | 120.7° | 120.0° |
| C2 | C1 | C | C10 | 69.5° | 180.0° |
| C2 | C1 | H2 | H3 | 117.8° | 120.1° |
| C2 | C1 | C | H9 | 169.7° | 60.0° |
| C2 | C1 | C | H10 | 51.2° | 60.0° |
| O2 | C10 | C | C1 | 7.5° | 0.1° |
| O2 | C10 | C | O1 | 177.2° | 179.9° |
| O2 | C10 | O1 | H1 | 0.0° | 0.0° |
| O2 | C10 | C | H9 | 113.2° | 120.0° |
| O2 | C10 | C | H10 | 128.3° | 120.0° |
| C1 | C | C10 | H9 | 120.7° | 120.0° |
| C1 | C | C10 | H10 | 120.7° | 120.0° |
| C1 | C | C10 | O1 | 169.7° | 180.0° |
| C | C1 | H2 | H3 | 117.8° | 119.9° |
| C1 | C | H9 | H10 | 117.6° | 119.9° |
| C | C10 | O1 | H1 | 177.0° | 180.0° |
| C10 | C | C1 | H2 | 51.2° | 60.0° |
| C10 | C | C1 | H3 | 169.8° | 60.0° |
| C10 | C | H9 | H10 | 117.7° | 120.0° |
| O1 | C10 | C | H9 | 69.6° | 60.0° |
| O1 | C10 | C | H10 | 49.0° | 60.0° |
| H2 | C1 | C | H9 | 69.6° | 180.0° |
| H2 | C1 | C | H10 | 171.9° | 60.0° |
| H3 | C1 | C | H9 | 49.0° | 60.1° |
| H3 | C1 | C | H10 | 69.5° | 180.0° |
| H4 | C5 | C6 | H5 | 1.7° | 0.1° |
| H5 | C6 | C7 | H6 | 1.0° | 0.0° |
| H6 | C7 | C8 | H7 | 1.9° | 0.0° |
| H7 | C8 | C9 | H8 | 0.1° | 0.3° |
