9OI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.45Å | |
| C02 | C03 | sing | 1.51Å | 1.50Å | |
| C03 | C04 | doub | 1.34Å | 1.41Å | Aromatic |
| C03 | N07 | sing | 1.35Å | 1.40Å | Aromatic |
| C04 | O05 | sing | 1.35Å | 1.39Å | Aromatic |
| N07 | C06 | doub | 1.30Å | 1.36Å | Aromatic |
| O05 | C06 | sing | 1.34Å | 1.40Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 112.6° | 109.5° |
| N01 | C02 | H021 | 108.7° | 109.4° |
| N01 | C02 | H022 | 108.7° | 109.4° |
| C02 | N01 | H011 | 109.5° | 110.9° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | C03 | C04 | 125.6° | 126.2° |
| C02 | C03 | N07 | 125.6° | 126.2° |
| C03 | C02 | H021 | 108.7° | 109.5° |
| C03 | C02 | H022 | 108.7° | 109.5° |
| C04 | C03 | N07 | 108.8° | 107.7° |
| C03 | C04 | O05 | 107.6° | 107.1° |
| C03 | C04 | H041 | 126.2° | 126.5° |
| C03 | N07 | C06 | 105.9° | 108.7° |
| C04 | O05 | C06 | 106.1° | 107.8° |
| O05 | C04 | H041 | 126.2° | 126.5° |
| N07 | C06 | O05 | 111.6° | 108.8° |
| N07 | C06 | H061 | 124.2° | 125.6° |
| O05 | C06 | H061 | 124.2° | 125.7° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H011 | N01 | H012 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 120.5° | 120.0° |
| N01 | C02 | C03 | H022 | 120.5° | 120.0° |
| N01 | C02 | C03 | C04 | 53.7° | 95.0° |
| N01 | C02 | C03 | N07 | 126.5° | 85.3° |
| N01 | C02 | H021 | H022 | 118.6° | 120.0° |
| C02 | N01 | H011 | H012 | 120.0° | 123.9° |
| C02 | C03 | C04 | N07 | 179.9° | 179.7° |
| C02 | C03 | C04 | O05 | 179.7° | 179.9° |
| C02 | C03 | N07 | C06 | 179.6° | 179.9° |
| C03 | C02 | H021 | H022 | 118.6° | 120.1° |
| C02 | C03 | C04 | H041 | 0.3° | 0.0° |
| C03 | C02 | N01 | H011 | 180.0° | 56.1° |
| C03 | C02 | N01 | H012 | 60.0° | 180.0° |
| C03 | C04 | O05 | H041 | 180.0° | 180.0° |
| C04 | C03 | N07 | C06 | 0.2° | 0.2° |
| C03 | C04 | O05 | C06 | 0.8° | 0.1° |
| C04 | C03 | C02 | H021 | 66.8° | 145.0° |
| C04 | C03 | C02 | H022 | 174.1° | 25.0° |
| N07 | C03 | C04 | O05 | 0.4° | 0.2° |
| C03 | N07 | C06 | O05 | 0.8° | 0.1° |
| N07 | C03 | C02 | H021 | 113.1° | 34.6° |
| N07 | C03 | C02 | H022 | 6.0° | 154.7° |
| N07 | C03 | C04 | H041 | 179.6° | 179.8° |
| C03 | N07 | C06 | H061 | 179.2° | 180.0° |
| C04 | O05 | C06 | N07 | 1.0° | 0.0° |
| C04 | O05 | C06 | H061 | 178.9° | 179.8° |
| N07 | C06 | O05 | H061 | 180.0° | 179.8° |
| C06 | O05 | C04 | H041 | 179.1° | 179.8° |
| H021 | C02 | N01 | H011 | 59.5° | 63.9° |
| H021 | C02 | N01 | H012 | 60.5° | 60.0° |
| H022 | C02 | N01 | H011 | 59.5° | 176.0° |
| H022 | C02 | N01 | H012 | 179.5° | 60.0° |
