53B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | O10 | sing | 1.36Å | 1.40Å | |
| C08 | N07 | doub | 1.32Å | 1.33Å | Aromatic |
| C03 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | O05 | doub | 1.21Å | 1.25Å | |
| C04 | O06 | sing | 1.35Å | 1.26Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| O06 | H1 | sing | 0.97Å | 0.95Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C01 | C02 | 119.1° | 118.6° |
| C01 | C09 | C08 | 118.0° | 119.3° |
| C09 | C01 | H011 | 120.5° | 120.7° |
| C01 | C09 | H091 | 121.0° | 120.4° |
| C01 | C02 | C03 | 119.6° | 119.1° |
| C02 | C01 | H011 | 120.4° | 120.7° |
| C01 | C02 | H021 | 120.2° | 120.4° |
| C09 | C08 | O10 | 120.1° | 119.6° |
| C09 | C08 | N07 | 122.2° | 120.8° |
| C08 | C09 | H091 | 121.0° | 120.4° |
| C02 | C03 | N07 | 120.5° | 120.6° |
| C02 | C03 | C04 | 120.2° | 119.6° |
| C03 | C02 | H021 | 120.2° | 120.5° |
| O10 | C08 | N07 | 117.6° | 119.6° |
| C08 | O10 | H101 | 109.5° | 114.0° |
| C08 | N07 | C03 | 120.6° | 121.6° |
| N07 | C03 | C04 | 119.2° | 119.7° |
| C03 | C04 | O05 | 119.1° | 120.1° |
| C03 | C04 | O06 | 120.2° | 120.0° |
| O05 | C04 | O06 | 120.7° | 120.0° |
| C04 | O06 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C01 | C02 | H011 | 180.0° | 179.7° |
| C01 | C09 | C08 | H091 | 180.0° | 179.9° |
| C09 | C01 | C02 | C03 | 0.4° | 0.0° |
| C01 | C09 | C08 | O10 | 179.6° | 180.0° |
| C01 | C09 | C08 | N07 | 0.2° | 0.0° |
| C09 | C01 | C02 | H021 | 179.6° | 180.0° |
| C02 | C01 | C09 | C08 | 0.3° | 0.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | N07 | 0.1° | 0.0° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | C09 | H091 | 179.7° | 180.0° |
| C09 | C08 | O10 | N07 | 179.5° | 180.0° |
| C09 | C08 | N07 | C03 | 0.7° | 0.0° |
| C08 | C09 | C01 | H011 | 179.7° | 179.7° |
| C09 | C08 | O10 | H101 | 179.5° | 90.0° |
| C02 | C03 | N07 | C08 | 0.6° | 0.0° |
| C02 | C03 | N07 | C04 | 180.0° | 180.0° |
| C02 | C03 | C04 | O05 | 17.4° | 0.1° |
| C02 | C03 | C04 | O06 | 162.8° | 180.0° |
| C03 | C02 | C01 | H011 | 179.6° | 179.7° |
| O10 | C08 | N07 | C03 | 179.9° | 180.0° |
| O10 | C08 | C09 | H091 | 0.4° | 0.0° |
| C08 | N07 | C03 | C04 | 179.4° | 180.0° |
| N07 | C08 | C09 | H091 | 179.8° | 180.0° |
| N07 | C08 | O10 | H101 | 0.0° | 90.0° |
| N07 | C03 | C04 | O05 | 162.6° | 180.0° |
| N07 | C03 | C04 | O06 | 17.2° | 0.0° |
| N07 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | O05 | O06 | 179.8° | 180.0° |
| C04 | C03 | C02 | H021 | 0.1° | 0.0° |
| C03 | C04 | O06 | H1 | 179.8° | 180.0° |
| O05 | C04 | O06 | H1 | 0.0° | 0.0° |
| H011 | C01 | C02 | H021 | 0.4° | 0.3° |
| H011 | C01 | C09 | H091 | 0.3° | 0.4° |
