81J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.21Å | 1.27Å | |
| C10 | O12 | sing | 1.35Å | 1.26Å | |
| C10 | C07 | sing | 1.47Å | 1.51Å | |
| C08 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | O03 | sing | 1.36Å | 1.40Å | |
| C02 | O03 | sing | 1.43Å | 1.42Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | O12 | 122.2° | 120.0° |
| O11 | C10 | C07 | 119.4° | 120.0° |
| O12 | C10 | C07 | 118.4° | 120.0° |
| C10 | O12 | H1 | 109.5° | 117.0° |
| C10 | C07 | C08 | 121.1° | 120.1° |
| C10 | C07 | C06 | 118.2° | 120.0° |
| C07 | C08 | C09 | 119.2° | 119.9° |
| C08 | C07 | C06 | 120.7° | 119.9° |
| C07 | C08 | H081 | 120.4° | 120.1° |
| C08 | C09 | C04 | 119.8° | 120.1° |
| C09 | C08 | H081 | 120.4° | 120.1° |
| C08 | C09 | H091 | 120.1° | 120.0° |
| C07 | C06 | C05 | 119.6° | 119.9° |
| C07 | C06 | H061 | 120.2° | 120.1° |
| C09 | C04 | C05 | 120.6° | 120.1° |
| C09 | C04 | O03 | 120.6° | 120.0° |
| C04 | C09 | H091 | 120.1° | 119.9° |
| C06 | C05 | C04 | 120.0° | 120.1° |
| C06 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | H061 | 120.2° | 120.1° |
| C05 | C04 | O03 | 118.7° | 119.9° |
| C04 | C05 | H051 | 120.0° | 119.9° |
| C04 | O03 | C02 | 118.9° | 117.0° |
| O03 | C02 | C01 | 105.3° | 109.5° |
| O03 | C02 | H022 | 110.5° | 109.5° |
| O03 | C02 | H021 | 110.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 110.5° | 109.5° |
| C01 | C02 | H021 | 110.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | O12 | C07 | 179.7° | 179.7° |
| O11 | C10 | C07 | C08 | 11.2° | 179.7° |
| O11 | C10 | C07 | C06 | 168.8° | 0.3° |
| O11 | C10 | O12 | H1 | 0.0° | 0.3° |
| O12 | C10 | C07 | C08 | 168.6° | 0.0° |
| O12 | C10 | C07 | C06 | 11.4° | 180.0° |
| C10 | C07 | C08 | C06 | 180.0° | 180.0° |
| C10 | C07 | C08 | C09 | 179.4° | 179.8° |
| C10 | C07 | C06 | C05 | 179.1° | 180.0° |
| C10 | C07 | C06 | H061 | 0.8° | 0.0° |
| C10 | C07 | C08 | H081 | 0.7° | 0.0° |
| C07 | C10 | O12 | H1 | 179.7° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C04 | 1.3° | 0.6° |
| C08 | C07 | C06 | C05 | 0.9° | 0.0° |
| C08 | C07 | C06 | H061 | 179.2° | 179.9° |
| C07 | C08 | C09 | H091 | 178.7° | 180.0° |
| C09 | C08 | C07 | C06 | 0.6° | 0.3° |
| C08 | C09 | C04 | H091 | 180.0° | 179.4° |
| C08 | C09 | C04 | C05 | 2.2° | 0.6° |
| C08 | C09 | C04 | O03 | 179.4° | 179.8° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 1.7° | 0.0° |
| C07 | C06 | C05 | H051 | 178.3° | 180.0° |
| C06 | C07 | C08 | H081 | 179.3° | 180.0° |
| C09 | C04 | C05 | C06 | 2.4° | 0.3° |
| C09 | C04 | C05 | O03 | 178.4° | 179.7° |
| C09 | C04 | O03 | C02 | 9.2° | 0.3° |
| C09 | C04 | C05 | H051 | 177.6° | 179.7° |
| C04 | C09 | C08 | H081 | 178.7° | 179.7° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | O03 | 179.2° | 180.0° |
| C05 | C04 | O03 | C02 | 172.3° | 180.0° |
| C04 | C05 | C06 | H061 | 178.3° | 179.9° |
| C05 | C04 | C09 | H091 | 177.8° | 180.0° |
| C04 | O03 | C02 | C01 | 174.8° | 180.0° |
| C04 | O03 | C02 | H022 | 65.9° | 60.0° |
| C04 | O03 | C02 | H021 | 55.4° | 59.9° |
| O03 | C04 | C05 | H051 | 0.8° | 0.0° |
| O03 | C04 | C09 | H091 | 0.6° | 0.3° |
| O03 | C02 | C01 | H022 | 119.4° | 120.0° |
| O03 | C02 | C01 | H021 | 119.4° | 120.0° |
| O03 | C02 | C01 | H012 | 180.0° | 60.0° |
| O03 | C02 | C01 | H011 | 60.0° | 60.0° |
| O03 | C02 | C01 | H013 | 60.0° | 180.0° |
| O03 | C02 | H022 | H021 | 121.9° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 121.9° | 119.9° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 60.6° | 60.0° |
| H012 | C01 | C02 | H021 | 60.6° | 180.0° |
| H011 | C01 | C02 | H022 | 179.4° | 180.0° |
| H011 | C01 | C02 | H021 | 59.4° | 60.0° |
| H013 | C01 | C02 | H022 | 59.4° | 60.0° |
| H013 | C01 | C02 | H021 | 179.4° | 60.0° |
| H051 | C05 | C06 | H061 | 1.7° | 0.1° |
| H081 | C08 | C09 | H091 | 1.3° | 0.3° |
