3HA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | sing | 1.35Å | 1.25Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C7 | O9 | doub | 1.22Å | 1.29Å | |
| C7 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | O11 | sing | 1.36Å | 1.40Å | |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | N10 | sing | 1.39Å | 1.35Å | |
| N10 | H101 | sing | 0.97Å | 1.02Å | |
| N10 | H102 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O8 | HO8 | 119.7° | 120.0° |
| O8 | C7 | O9 | 119.6° | 120.0° |
| O8 | C7 | C2 | 120.1° | 120.0° |
| O9 | C7 | C2 | 120.2° | 120.0° |
| C7 | C2 | C1 | 117.0° | 120.1° |
| C7 | C2 | C3 | 122.1° | 120.2° |
| C1 | C2 | C3 | 120.9° | 119.7° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 117.0° | 119.6° |
| C2 | C3 | N10 | 125.1° | 120.2° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | C5 | 121.8° | 120.4° |
| C1 | C6 | H6 | 119.1° | 119.8° |
| C5 | C6 | H6 | 119.1° | 119.8° |
| C6 | C5 | C4 | 115.9° | 120.3° |
| C6 | C5 | H5 | 121.5° | 119.8° |
| C4 | C5 | H5 | 122.5° | 119.9° |
| C5 | C4 | O11 | 118.9° | 120.0° |
| C5 | C4 | C3 | 124.6° | 120.0° |
| O11 | C4 | C3 | 116.5° | 120.0° |
| C4 | O11 | H11 | 118.8° | 106.9° |
| C4 | C3 | N10 | 117.9° | 120.2° |
| C3 | N10 | H101 | 106.7° | 120.0° |
| C3 | N10 | H102 | 125.1° | 120.0° |
| H101 | N10 | H102 | 106.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | O9 | C2 | 177.6° | 179.9° |
| O8 | C7 | C2 | C1 | 175.8° | 5.8° |
| O8 | C7 | C2 | C3 | 6.1° | 174.7° |
| HO8 | O8 | C7 | O9 | 180.0° | 0.1° |
| HO8 | O8 | C7 | C2 | 2.3° | 180.0° |
| O9 | C7 | C2 | C1 | 6.6° | 174.1° |
| O9 | C7 | C2 | C3 | 171.5° | 5.4° |
| C7 | C2 | C1 | C3 | 178.1° | 179.5° |
| C7 | C2 | C1 | C6 | 179.4° | 180.0° |
| C7 | C2 | C1 | H1 | 0.6° | 0.2° |
| C7 | C2 | C3 | C4 | 177.9° | 180.0° |
| C7 | C2 | C3 | N10 | 3.6° | 0.2° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 2.3° | 0.3° |
| C2 | C1 | C6 | H6 | 177.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | N10 | 178.4° | 179.7° |
| C3 | C2 | C1 | C6 | 1.3° | 0.6° |
| C3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C2 | C3 | C4 | O11 | 178.4° | 179.7° |
| C2 | C3 | C4 | N10 | 178.6° | 179.8° |
| C2 | C3 | N10 | H101 | 54.7° | 173.9° |
| C2 | C3 | N10 | H102 | 180.0° | 6.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.7° | 0.1° |
| C1 | C6 | C5 | H5 | 178.3° | 180.0° |
| H1 | C1 | C6 | C5 | 177.7° | 180.0° |
| H1 | C1 | C6 | H6 | 2.3° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | O11 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| H6 | C6 | C5 | C4 | 178.3° | 180.0° |
| H6 | C6 | C5 | H5 | 1.7° | 0.1° |
| C5 | C4 | O11 | C3 | 179.1° | 179.9° |
| C5 | C4 | O11 | H11 | 180.0° | 90.0° |
| C5 | C4 | C3 | N10 | 178.0° | 180.0° |
| H5 | C5 | C4 | O11 | 0.8° | 0.1° |
| H5 | C5 | C4 | C3 | 179.8° | 180.0° |
| O11 | C4 | C3 | N10 | 3.0° | 0.1° |
| C3 | C4 | O11 | H11 | 0.9° | 89.9° |
| C4 | C3 | N10 | H101 | 126.8° | 5.9° |
| C4 | C3 | N10 | H102 | 1.5° | 174.0° |
| C3 | N10 | H101 | H102 | 135.8° | 179.9° |
