4KS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.40Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 120.6° | 117.0° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C1 | C2 | 114.9° | 120.0° |
| O | C1 | C6 | 124.2° | 120.0° |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | H13 | 119.4° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | H16 | 120.7° | 120.0° |
| C2 | C3 | C4 | 118.0° | 120.0° |
| C2 | C3 | H14 | 121.0° | 120.0° |
| C3 | C2 | H13 | 119.4° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H15 | 119.9° | 120.0° |
| C5 | C6 | H16 | 120.7° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C3 | C4 | O1 | 113.9° | 120.0° |
| C4 | C3 | H14 | 121.0° | 120.0° |
| C5 | C4 | O1 | 124.9° | 120.0° |
| C4 | C5 | H15 | 120.0° | 120.0° |
| C4 | O1 | H1 | 109.5° | 114.0° |
| H11 | C | H10 | 109.4° | 109.5° |
| H11 | C | H12 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 179.6° | 180.0° |
| C | O | C1 | C6 | 1.6° | 0.2° |
| O | C | H11 | H10 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.9° | 179.8° |
| O | C1 | C2 | C3 | 178.5° | 180.0° |
| O | C1 | C6 | C5 | 178.5° | 180.0° |
| O | C1 | C6 | H16 | 1.5° | 0.0° |
| O | C1 | C2 | H13 | 1.5° | 0.1° |
| C1 | O | C | H11 | 180.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| C1 | O | C | H12 | 60.0° | 60.0° |
| C1 | C2 | C3 | H13 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C6 | H16 | 179.7° | 179.8° |
| C1 | C2 | C3 | H14 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H15 | 179.3° | 180.0° |
| C6 | C1 | C2 | H13 | 179.6° | 179.7° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.4° |
| C2 | C3 | C4 | O1 | 176.7° | 180.0° |
| C6 | C5 | C4 | C3 | 1.7° | 0.3° |
| C6 | C5 | C4 | H15 | 180.0° | 179.9° |
| C6 | C5 | C4 | O1 | 176.4° | 180.0° |
| C3 | C4 | C5 | O1 | 178.0° | 179.6° |
| C3 | C4 | C5 | H15 | 178.3° | 179.7° |
| C3 | C4 | O1 | H1 | 180.0° | 89.7° |
| C4 | C3 | C2 | H13 | 179.4° | 180.0° |
| C4 | C5 | C6 | H16 | 179.3° | 180.0° |
| C5 | C4 | O1 | H1 | 1.8° | 90.0° |
| C5 | C4 | C3 | H14 | 178.5° | 179.7° |
| O1 | C4 | C5 | H15 | 3.6° | 0.1° |
| O1 | C4 | C3 | H14 | 3.3° | 0.1° |
| H15 | C5 | C6 | H16 | 0.7° | 0.0° |
| H14 | C3 | C2 | H13 | 0.6° | 0.1° |
| H11 | C | H10 | H12 | 119.9° | 120.0° |
