Obsolete: OCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CO | O1 | sing | 1.72Å | 2.09Å | |
| CO | O2 | sing | 1.72Å | 2.02Å | |
| O1 | HO11 | sing | 1.72Å | 0.95Å | |
| O1 | HO12 | sing | 0.97Å | 0.95Å | |
| O2 | HO13 | sing | 1.72Å | 0.95Å | |
| O2 | HO14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | CO | O2 | 88.4° | 180.0° |
| CO | O1 | HO11 | 88.3° | 0.0° |
| CO | O1 | HO12 | 117.2° | 106.8° |
| CO | O2 | HO13 | 88.4° | 0.0° |
| CO | O2 | HO14 | 117.2° | 106.8° |
| HO11 | O1 | HO12 | 117.2° | 106.8° |
| HO13 | O2 | HO14 | 117.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CO | O1 | HO11 | HO12 | 120.0° | 90.0° |
| O1 | CO | O2 | HO13 | 180.0° | 90.0° |
| O1 | CO | O2 | HO14 | 60.0° | 90.0° |
| O2 | CO | O1 | HO11 | 180.0° | 90.0° |
| O2 | CO | O1 | HO12 | 60.0° | 90.0° |
| CO | O2 | HO13 | HO14 | 120.0° | 90.0° |
