SBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | O12 | sing | 1.34Å | 1.31Å | |
| C10 | O09 | sing | 1.43Å | 1.46Å | |
| O09 | C03 | sing | 1.36Å | 1.35Å | |
| N04 | C03 | doub | 1.32Å | 1.32Å | Aromatic |
| N04 | C05 | sing | 1.32Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| CL5 | C05 | sing | 1.74Å | 1.73Å | |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| CL2 | C02 | sing | 1.73Å | 1.76Å | |
| C02 | C01 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | CL6 | sing | 1.74Å | 1.77Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C11 | C10 | 118.9° | 120.0° |
| O13 | C11 | O12 | 121.2° | 120.0° |
| C10 | C11 | O12 | 119.9° | 120.0° |
| C11 | C10 | O09 | 110.5° | 109.5° |
| C11 | C10 | H101 | 109.2° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C11 | O12 | H1 | 109.5° | 117.0° |
| C10 | O09 | C03 | 117.2° | 117.0° |
| O09 | C10 | H101 | 109.2° | 109.5° |
| O09 | C10 | H102 | 109.3° | 109.5° |
| O09 | C03 | N04 | 120.1° | 119.7° |
| O09 | C03 | C02 | 117.9° | 119.7° |
| C03 | N04 | C05 | 119.7° | 121.7° |
| N04 | C03 | C02 | 122.0° | 120.7° |
| N04 | C05 | CL5 | 115.1° | 119.6° |
| N04 | C05 | C06 | 124.5° | 120.8° |
| C03 | C02 | CL2 | 121.3° | 120.5° |
| C03 | C02 | C01 | 118.4° | 119.1° |
| CL5 | C05 | C06 | 120.4° | 119.6° |
| C05 | C06 | C01 | 116.3° | 119.3° |
| C05 | C06 | CL6 | 122.4° | 120.4° |
| CL2 | C02 | C01 | 120.3° | 120.4° |
| C02 | C01 | C06 | 119.1° | 118.5° |
| C02 | C01 | H011 | 120.4° | 120.7° |
| C01 | C06 | CL6 | 121.3° | 120.4° |
| C06 | C01 | H011 | 120.5° | 120.7° |
| H101 | C10 | H102 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C11 | C10 | O12 | 179.5° | 180.0° |
| O13 | C11 | C10 | O09 | 151.7° | 0.0° |
| O13 | C11 | C10 | H101 | 88.2° | 120.0° |
| O13 | C11 | C10 | H102 | 31.5° | 120.0° |
| O13 | C11 | O12 | H1 | 0.0° | 0.0° |
| C11 | C10 | O09 | H101 | 120.1° | 120.1° |
| C11 | C10 | O09 | H102 | 120.2° | 120.0° |
| C11 | C10 | O09 | C03 | 64.8° | 180.0° |
| C11 | C10 | H101 | H102 | 119.5° | 120.0° |
| C10 | C11 | O12 | H1 | 179.5° | 180.0° |
| O12 | C11 | C10 | O09 | 28.9° | 180.0° |
| O12 | C11 | C10 | H101 | 91.3° | 60.0° |
| O12 | C11 | C10 | H102 | 149.1° | 60.0° |
| C10 | O09 | C03 | N04 | 22.9° | 0.0° |
| C10 | O09 | C03 | C02 | 156.6° | 180.0° |
| O09 | C10 | H101 | H102 | 119.6° | 120.0° |
| O09 | C03 | N04 | C02 | 179.4° | 180.0° |
| O09 | C03 | N04 | C05 | 179.4° | 180.0° |
| O09 | C03 | C02 | CL2 | 0.5° | 0.1° |
| O09 | C03 | C02 | C01 | 179.3° | 180.0° |
| C03 | O09 | C10 | H101 | 55.3° | 60.0° |
| C03 | O09 | C10 | H102 | 175.0° | 60.0° |
| C03 | N04 | C05 | CL5 | 179.5° | 180.0° |
| C03 | N04 | C05 | C06 | 0.2° | 0.3° |
| N04 | C03 | C02 | CL2 | 180.0° | 180.0° |
| N04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C05 | N04 | C03 | C02 | 0.0° | 0.1° |
| N04 | C05 | CL5 | C06 | 179.3° | 179.7° |
| N04 | C05 | C06 | C01 | 0.4° | 0.6° |
| N04 | C05 | C06 | CL6 | 179.5° | 179.9° |
| C03 | C02 | CL2 | C01 | 179.8° | 179.9° |
| C03 | C02 | C01 | C06 | 0.4° | 0.3° |
| C03 | C02 | C01 | H011 | 179.6° | 180.0° |
| CL5 | C05 | C06 | C01 | 179.7° | 179.7° |
| CL5 | C05 | C06 | CL6 | 1.2° | 0.2° |
| C05 | C06 | C01 | C02 | 0.5° | 0.6° |
| C05 | C06 | C01 | CL6 | 179.1° | 179.4° |
| C05 | C06 | C01 | H011 | 179.5° | 179.7° |
| CL2 | C02 | C01 | C06 | 179.8° | 179.8° |
| CL2 | C02 | C01 | H011 | 0.2° | 0.1° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | CL6 | 179.6° | 180.0° |
| CL6 | C06 | C01 | H011 | 0.4° | 0.3° |
