SJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | doub | 1.21Å | 1.24Å | |
| C07 | O09 | sing | 1.34Å | 1.26Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C04 | sing | 1.51Å | 1.49Å | |
| C04 | C05 | doub | 1.34Å | 1.39Å | Aromatic |
| C04 | O03 | sing | 1.34Å | 1.29Å | Aromatic |
| C05 | C01 | sing | 1.41Å | 1.43Å | Aromatic |
| O03 | C02 | sing | 1.34Å | 1.30Å | Aromatic |
| C02 | C01 | doub | 1.34Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| O09 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | O09 | 122.3° | 120.0° |
| O08 | C07 | C06 | 117.7° | 120.0° |
| O09 | C07 | C06 | 119.9° | 120.0° |
| C07 | O09 | H6 | 109.5° | 116.9° |
| C07 | C06 | C04 | 107.3° | 109.5° |
| C07 | C06 | H4 | 110.0° | 109.5° |
| C07 | C06 | H5 | 110.0° | 109.5° |
| C06 | C04 | C05 | 124.6° | 125.8° |
| C06 | C04 | O03 | 124.1° | 125.8° |
| C04 | C06 | H4 | 110.0° | 109.5° |
| C04 | C06 | H5 | 110.0° | 109.4° |
| C05 | C04 | O03 | 111.3° | 108.4° |
| C04 | C05 | C01 | 103.8° | 106.9° |
| C04 | C05 | H3 | 128.1° | 126.6° |
| C04 | O03 | C02 | 110.4° | 109.5° |
| C05 | C01 | C02 | 105.0° | 106.8° |
| C05 | C01 | H1 | 127.5° | 126.5° |
| C01 | C05 | H3 | 128.1° | 126.6° |
| O03 | C02 | C01 | 109.5° | 108.4° |
| O03 | C02 | H2 | 125.3° | 125.8° |
| C02 | C01 | H1 | 127.5° | 126.6° |
| C01 | C02 | H2 | 125.3° | 125.8° |
| H4 | C06 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | O09 | C06 | 179.1° | 180.0° |
| O08 | C07 | C06 | C04 | 132.1° | 0.0° |
| O08 | C07 | C06 | H4 | 12.5° | 120.0° |
| O08 | C07 | C06 | H5 | 108.2° | 120.0° |
| O08 | C07 | O09 | H6 | 0.0° | 0.1° |
| O09 | C07 | C06 | C04 | 47.0° | 180.0° |
| O09 | C07 | C06 | H4 | 166.6° | 59.9° |
| O09 | C07 | C06 | H5 | 72.7° | 60.0° |
| C07 | C06 | C04 | H4 | 119.7° | 120.1° |
| C07 | C06 | C04 | H5 | 119.7° | 120.0° |
| C07 | C06 | C04 | C05 | 90.3° | 90.0° |
| C07 | C06 | C04 | O03 | 89.5° | 90.2° |
| C07 | C06 | H4 | H5 | 121.0° | 120.0° |
| C06 | C07 | O09 | H6 | 179.1° | 180.0° |
| C06 | C04 | C05 | O03 | 179.8° | 179.8° |
| C06 | C04 | C05 | C01 | 179.3° | 180.0° |
| C06 | C04 | O03 | C02 | 179.0° | 179.9° |
| C06 | C04 | C05 | H3 | 0.7° | 0.2° |
| C04 | C06 | H4 | H5 | 121.0° | 120.0° |
| C04 | C05 | C01 | H3 | 180.0° | 179.8° |
| C05 | C04 | O03 | C02 | 1.2° | 0.0° |
| C04 | C05 | C01 | C02 | 0.3° | 0.3° |
| C04 | C05 | C01 | H1 | 179.7° | 180.0° |
| C05 | C04 | C06 | H4 | 29.4° | 150.0° |
| C05 | C04 | C06 | H5 | 150.0° | 30.0° |
| O03 | C04 | C05 | C01 | 0.9° | 0.2° |
| C04 | O03 | C02 | C01 | 1.0° | 0.1° |
| C04 | O03 | C02 | H2 | 179.1° | 179.8° |
| O03 | C04 | C05 | H3 | 179.1° | 180.0° |
| O03 | C04 | C06 | H4 | 150.9° | 29.8° |
| O03 | C04 | C06 | H5 | 30.2° | 149.8° |
| C05 | C01 | C02 | O03 | 0.4° | 0.2° |
| C05 | C01 | C02 | H1 | 180.0° | 179.8° |
| C05 | C01 | C02 | H2 | 179.6° | 179.7° |
| O03 | C02 | C01 | H2 | 180.0° | 180.0° |
| O03 | C02 | C01 | H1 | 179.6° | 180.0° |
| C02 | C01 | C05 | H3 | 179.7° | 179.9° |
| H1 | C01 | C02 | H2 | 0.3° | 0.1° |
| H1 | C01 | C05 | H3 | 0.3° | 0.2° |
