D3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| RH3 | O14 | sing | 1.81Å | 2.08Å | |
| RH3 | O15 | sing | 1.81Å | 2.08Å | |
| RH3 | RH4 | sing | 2.36Å | 2.46Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | RH3 | O15 | 88.3° | 120.0° |
| O14 | RH3 | RH4 | 96.9° | 120.0° |
| RH3 | O14 | H1 | 109.5° | 114.0° |
| O15 | RH3 | RH4 | 90.2° | 120.0° |
| RH3 | O15 | H2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | RH3 | O15 | RH4 | 96.9° | 179.8° |
| O14 | RH3 | O15 | H2 | 180.0° | 180.0° |
| O15 | RH3 | O14 | H1 | 180.0° | 180.0° |
| RH4 | RH3 | O14 | H1 | 90.0° | 0.3° |
| RH4 | RH3 | O15 | H2 | 83.1° | 0.3° |
