IRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N06 | N07 | sing | 1.40Å | 1.32Å | Aromatic |
| N06 | C05 | doub | 1.31Å | 1.31Å | Aromatic |
| N07 | C03 | sing | 1.35Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.47Å | |
| C02 | O01 | sing | 1.43Å | 1.36Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | N06 | C05 | 105.2° | 108.2° |
| N06 | N07 | C03 | 114.2° | 108.0° |
| N06 | N07 | H071 | 122.9° | 126.1° |
| N06 | C05 | C04 | 110.0° | 108.2° |
| N06 | C05 | H051 | 125.0° | 125.8° |
| N07 | C03 | C04 | 102.6° | 107.7° |
| N07 | C03 | C02 | 125.6° | 126.1° |
| C03 | N07 | H071 | 122.9° | 126.0° |
| C05 | C04 | C03 | 108.0° | 107.9° |
| C05 | C04 | H041 | 126.0° | 126.0° |
| C04 | C05 | H051 | 125.0° | 125.9° |
| C04 | C03 | C02 | 131.8° | 126.1° |
| C03 | C04 | H041 | 126.0° | 126.1° |
| C03 | C02 | O01 | 108.6° | 109.5° |
| C03 | C02 | H022 | 109.7° | 109.4° |
| C03 | C02 | H021 | 109.7° | 109.5° |
| O01 | C02 | H022 | 109.7° | 109.5° |
| O01 | C02 | H021 | 109.7° | 109.5° |
| C02 | O01 | H011 | 109.5° | 113.9° |
| H022 | C02 | H021 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N06 | N07 | C03 | H071 | 180.0° | 179.6° |
| N07 | N06 | C05 | C04 | 0.0° | 0.2° |
| N06 | N07 | C03 | C04 | 0.0° | 0.4° |
| N06 | N07 | C03 | C02 | 179.7° | 179.9° |
| N07 | N06 | C05 | H051 | 180.0° | 179.8° |
| C05 | N06 | N07 | C03 | 0.0° | 0.4° |
| N06 | C05 | C04 | H051 | 180.0° | 180.0° |
| N06 | C05 | C04 | C03 | 0.0° | 0.0° |
| N06 | C05 | C04 | H041 | 180.0° | 180.0° |
| C05 | N06 | N07 | H071 | 180.0° | 180.0° |
| N07 | C03 | C04 | C05 | 0.0° | 0.2° |
| N07 | C03 | C04 | C02 | 179.7° | 179.7° |
| N07 | C03 | C02 | O01 | 73.4° | 179.7° |
| N07 | C03 | C02 | H022 | 166.7° | 60.3° |
| N07 | C03 | C02 | H021 | 46.5° | 59.7° |
| N07 | C03 | C04 | H041 | 180.0° | 179.8° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.6° | 179.9° |
| C04 | C03 | C02 | O01 | 106.2° | 0.1° |
| C04 | C03 | C02 | H022 | 13.7° | 120.0° |
| C04 | C03 | C02 | H021 | 133.9° | 120.0° |
| C03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C04 | C03 | N07 | H071 | 180.0° | 180.0° |
| C03 | C02 | O01 | H022 | 119.9° | 119.9° |
| C03 | C02 | O01 | H021 | 119.9° | 120.0° |
| C03 | C02 | H022 | H021 | 120.4° | 120.0° |
| C02 | C03 | C04 | H041 | 0.4° | 0.1° |
| C02 | C03 | N07 | H071 | 0.3° | 0.3° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| O01 | C02 | H022 | H021 | 120.4° | 120.1° |
| H022 | C02 | O01 | H011 | 60.2° | 60.0° |
| H021 | C02 | O01 | H011 | 60.1° | 60.1° |
| H041 | C04 | C05 | H051 | 0.0° | 0.0° |
