KQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.24Å | |
| C02 | C04 | sing | 1.47Å | 1.50Å | |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C07 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.49Å | |
| S12 | C08 | sing | 1.76Å | 1.67Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.69Å | Aromatic |
| C08 | C09 | doub | 1.35Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 121.3° | 120.0° |
| O01 | C02 | C04 | 118.3° | 120.0° |
| O03 | C02 | C04 | 119.5° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 119.3° | 120.0° |
| C02 | C04 | C14 | 118.9° | 120.0° |
| C04 | C05 | C06 | 118.8° | 120.0° |
| C05 | C04 | C14 | 121.7° | 120.0° |
| C04 | C05 | H051 | 120.6° | 120.0° |
| C05 | C06 | C07 | 119.0° | 120.0° |
| C06 | C05 | H051 | 120.6° | 120.0° |
| C05 | C06 | H061 | 120.5° | 119.9° |
| C04 | C14 | C13 | 119.4° | 120.0° |
| C04 | C14 | H141 | 120.3° | 120.0° |
| C06 | C07 | C13 | 122.8° | 120.0° |
| C06 | C07 | C08 | 113.9° | 120.0° |
| C07 | C06 | H061 | 120.5° | 120.0° |
| C14 | C13 | C07 | 118.1° | 120.1° |
| C14 | C13 | H131 | 120.9° | 120.0° |
| C13 | C14 | H141 | 120.3° | 120.1° |
| C13 | C07 | C08 | 122.5° | 120.0° |
| C07 | C13 | H131 | 121.0° | 120.0° |
| C07 | C08 | S12 | 129.9° | 125.3° |
| C07 | C08 | C09 | 121.3° | 125.3° |
| C08 | S12 | C11 | 98.7° | 91.0° |
| S12 | C08 | C09 | 108.1° | 109.4° |
| S12 | C11 | C10 | 106.2° | 109.8° |
| S12 | C11 | H111 | 126.9° | 125.1° |
| C08 | C09 | C10 | 112.4° | 114.7° |
| C08 | C09 | H091 | 123.8° | 122.6° |
| C11 | C10 | C09 | 114.5° | 115.1° |
| C11 | C10 | H101 | 122.8° | 122.5° |
| C10 | C11 | H111 | 126.9° | 125.1° |
| C09 | C10 | H101 | 122.7° | 122.4° |
| C10 | C09 | H091 | 123.8° | 122.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 169.3° | 180.0° |
| O01 | C02 | C04 | C05 | 16.2° | 179.7° |
| O01 | C02 | C04 | C14 | 159.3° | 0.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 174.2° | 0.3° |
| O03 | C02 | C04 | C14 | 10.3° | 180.0° |
| C02 | C04 | C05 | C14 | 175.4° | 179.7° |
| C02 | C04 | C05 | C06 | 175.6° | 180.0° |
| C02 | C04 | C14 | C13 | 175.5° | 179.8° |
| C02 | C04 | C05 | H051 | 4.4° | 0.1° |
| C02 | C04 | C14 | H141 | 4.5° | 0.0° |
| C04 | C02 | O03 | H1 | 169.3° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 2.0° | 0.0° |
| C05 | C04 | C14 | C13 | 0.0° | 0.5° |
| C04 | C05 | C06 | H061 | 178.0° | 180.0° |
| C05 | C04 | C14 | H141 | 180.0° | 179.7° |
| C06 | C05 | C04 | C14 | 0.1° | 0.3° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C13 | 4.4° | 0.0° |
| C05 | C06 | C07 | C08 | 174.9° | 180.0° |
| C04 | C14 | C13 | H141 | 180.0° | 179.8° |
| C04 | C14 | C13 | C07 | 2.1° | 0.5° |
| C14 | C04 | C05 | H051 | 179.9° | 179.8° |
| C04 | C14 | C13 | H131 | 177.9° | 179.7° |
| C06 | C07 | C13 | C14 | 4.4° | 0.3° |
| C06 | C07 | C13 | C08 | 169.8° | 180.0° |
| C06 | C07 | C08 | S12 | 52.5° | 0.1° |
| C06 | C07 | C08 | C09 | 116.0° | 180.0° |
| C07 | C06 | C05 | H051 | 178.0° | 180.0° |
| C06 | C07 | C13 | H131 | 175.6° | 180.0° |
| C14 | C13 | C07 | H131 | 180.0° | 179.7° |
| C14 | C13 | C07 | C08 | 174.2° | 179.7° |
| C13 | C07 | C08 | S12 | 136.9° | 179.9° |
| C13 | C07 | C08 | C09 | 54.6° | 0.0° |
| C13 | C07 | C06 | H061 | 175.7° | 180.0° |
| C07 | C13 | C14 | H141 | 177.8° | 179.7° |
| C07 | C08 | S12 | C09 | 169.7° | 179.9° |
| C07 | C08 | S12 | C11 | 173.6° | 179.9° |
| C07 | C08 | C09 | C10 | 174.8° | 180.0° |
| C08 | C07 | C06 | H061 | 5.1° | 0.0° |
| C07 | C08 | C09 | H091 | 5.3° | 0.2° |
| C08 | C07 | C13 | H131 | 5.8° | 0.0° |
| C08 | S12 | C11 | C10 | 2.6° | 0.1° |
| S12 | C08 | C09 | C10 | 4.0° | 0.1° |
| C08 | S12 | C11 | H111 | 177.4° | 179.9° |
| S12 | C08 | C09 | H091 | 176.0° | 180.0° |
| C11 | S12 | C08 | C09 | 3.9° | 0.0° |
| S12 | C11 | C10 | H111 | 180.0° | 180.0° |
| S12 | C11 | C10 | C09 | 0.5° | 0.2° |
| S12 | C11 | C10 | H101 | 179.5° | 180.0° |
| C08 | C09 | C10 | C11 | 2.3° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | H101 | 177.7° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | H091 | 177.7° | 179.9° |
| C09 | C10 | C11 | H111 | 179.5° | 179.8° |
| H101 | C10 | C11 | H111 | 0.5° | 0.0° |
| H101 | C10 | C09 | H091 | 2.3° | 0.1° |
| H051 | C05 | C06 | H061 | 2.0° | 0.1° |
| H131 | C13 | C14 | H141 | 2.2° | 0.1° |
