D3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| RH3 | O14 | sing | 2.09Å | 2.08Å | |
| RH3 | O15 | sing | 2.09Å | 2.08Å | |
| RH3 | RH4 | sing | 2.40Å | 2.46Å | |
| O14 | H1 | sing | 0.86Å | 0.95Å | |
| O15 | H2 | sing | 0.86Å | 0.95Å | |
| H3 | O14 | sing | 0.86Å | 0.95Å | |
| H4 | O15 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | RH3 | O15 | 88.3° | 101.5° |
| O14 | RH3 | RH4 | 96.9° | 115.7° |
| RH3 | O14 | H1 | 109.5° | 109.5° |
| RH3 | O14 | H3 | 109.5° | 109.5° |
| O15 | RH3 | RH4 | 90.2° | 131.9° |
| RH3 | O15 | H2 | 109.5° | 109.5° |
| RH3 | O15 | H4 | 109.5° | 109.5° |
| H1 | O14 | H3 | 109.4° | 107.3° |
| H2 | O15 | H4 | 109.4° | 107.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | RH3 | O15 | RH4 | 96.9° | 141.1° |
| RH3 | O14 | H1 | H3 | 120.0° | 118.8° |
| O14 | RH3 | O15 | H2 | 180.0° | 179.5° |
| O14 | RH3 | O15 | H4 | 60.0° | 63.0° |
| O15 | RH3 | O14 | H1 | 180.0° | 178.9° |
| RH3 | O15 | H2 | H4 | 120.0° | 118.8° |
| O15 | RH3 | O14 | H3 | 60.0° | 63.7° |
| RH4 | RH3 | O14 | H1 | 90.0° | 30.1° |
| RH4 | RH3 | O15 | H2 | 83.1° | 38.4° |
| RH4 | RH3 | O14 | H3 | 30.0° | 147.6° |
| RH4 | RH3 | O15 | H4 | 156.9° | 155.9° |
