INO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.31Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | O4 | sing | 1.42Å | 1.32Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.23Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | O2 | sing | 1.35Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.3° | 122.0° |
| C2 | N1 | O4 | 121.1° | 119.0° |
| N1 | C2 | C3 | 121.3° | 120.7° |
| N1 | C2 | O3 | 119.6° | 119.6° |
| C6 | N1 | O4 | 116.6° | 119.0° |
| N1 | C6 | C5 | 120.3° | 120.9° |
| N1 | C6 | H6 | 118.2° | 119.5° |
| C3 | C2 | O3 | 119.0° | 119.6° |
| C2 | C3 | C4 | 118.7° | 119.0° |
| C2 | C3 | H3 | 120.0° | 120.5° |
| C2 | O3 | HO3 | 119.7° | 106.8° |
| C4 | C3 | H3 | 121.4° | 120.5° |
| C3 | C4 | C5 | 118.9° | 118.2° |
| C3 | C4 | C7 | 120.3° | 120.9° |
| C5 | C4 | C7 | 120.8° | 120.9° |
| C4 | C5 | C6 | 118.5° | 119.1° |
| C4 | C5 | H5 | 120.9° | 120.5° |
| C4 | C7 | O1 | 122.1° | 120.0° |
| C4 | C7 | O2 | 119.2° | 120.0° |
| C6 | C5 | H5 | 120.6° | 120.4° |
| C5 | C6 | H6 | 121.6° | 119.6° |
| O1 | C7 | O2 | 118.6° | 120.0° |
| C7 | O2 | HO2 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | O4 | 179.4° | 180.0° |
| N1 | C2 | C3 | O3 | 178.6° | 179.7° |
| N1 | C2 | C3 | C4 | 0.9° | 0.5° |
| N1 | C2 | C3 | H3 | 179.1° | 179.9° |
| C2 | N1 | C6 | C5 | 1.0° | 0.0° |
| C2 | N1 | C6 | H6 | 179.0° | 180.0° |
| N1 | C2 | O3 | HO3 | 180.0° | 90.0° |
| C6 | N1 | C2 | C3 | 0.8° | 0.3° |
| C6 | N1 | C2 | O3 | 177.7° | 180.0° |
| N1 | C6 | C5 | C4 | 1.1° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 178.9° | 180.0° |
| O4 | N1 | C2 | C3 | 179.8° | 179.7° |
| O4 | N1 | C2 | O3 | 1.6° | 0.0° |
| O4 | N1 | C6 | C5 | 179.6° | 180.0° |
| O4 | N1 | C6 | H6 | 0.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C2 | C3 | C4 | C7 | 177.2° | 179.7° |
| C3 | C2 | O3 | HO3 | 1.4° | 89.8° |
| O3 | C2 | C3 | C4 | 177.7° | 179.7° |
| O3 | C2 | C3 | H3 | 2.3° | 0.2° |
| C3 | C4 | C5 | C7 | 178.2° | 179.8° |
| C3 | C4 | C5 | C6 | 1.2° | 0.2° |
| C3 | C4 | C5 | H5 | 178.8° | 179.8° |
| C3 | C4 | C7 | O1 | 2.5° | 0.2° |
| C3 | C4 | C7 | O2 | 178.6° | 179.7° |
| H3 | C3 | C4 | C5 | 179.0° | 180.0° |
| H3 | C3 | C4 | C7 | 2.9° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C5 | C4 | C7 | O1 | 179.3° | 180.0° |
| C5 | C4 | C7 | O2 | 0.4° | 0.1° |
| C7 | C4 | C5 | C6 | 177.0° | 180.0° |
| C7 | C4 | C5 | H5 | 3.0° | 0.0° |
| C4 | C7 | O1 | O2 | 178.9° | 179.9° |
| C4 | C7 | O2 | HO2 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 1.1° | 0.0° |
| O1 | C7 | O2 | HO2 | 1.0° | 0.1° |
