NOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B1 | OB1 | sing | 1.42Å | 1.56Å | |
| B1 | OB2 | sing | 1.42Å | 1.56Å | |
| B1 | OB3 | sing | 1.42Å | 1.55Å | |
| B2 | OB2 | sing | 1.42Å | 1.60Å | |
| B2 | OB4 | sing | 1.42Å | 1.59Å | |
| B2 | OB5 | sing | 1.42Å | 1.57Å | |
| OB5 | LI | sing | 1.63Å | 2.00Å | |
| OB1 | HOB1 | sing | 0.97Å | 0.95Å | |
| OB3 | HOB3 | sing | 0.97Å | 0.95Å | |
| OB4 | HOB4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB1 | B1 | OB2 | 136.5° | 120.0° |
| OB1 | B1 | OB3 | 124.5° | 120.0° |
| B1 | OB1 | HOB1 | 109.5° | 114.0° |
| OB2 | B1 | OB3 | 98.9° | 120.0° |
| B1 | OB2 | B2 | 110.5° | 113.9° |
| B1 | OB3 | HOB3 | 109.5° | 114.0° |
| OB2 | B2 | OB4 | 129.4° | 120.1° |
| OB2 | B2 | OB5 | 113.3° | 119.9° |
| OB4 | B2 | OB5 | 117.2° | 120.0° |
| B2 | OB4 | HOB4 | 109.5° | 114.0° |
| B2 | OB5 | LI | 81.2° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB1 | B1 | OB2 | OB3 | 177.3° | 179.8° |
| OB1 | B1 | OB2 | B2 | 32.2° | 0.0° |
| OB1 | B1 | OB3 | HOB3 | 96.0° | 0.0° |
| B1 | OB2 | B2 | OB4 | 68.6° | 0.0° |
| B1 | OB2 | B2 | OB5 | 106.5° | 180.0° |
| OB2 | B1 | OB1 | HOB1 | 58.6° | 180.0° |
| OB2 | B1 | OB3 | HOB3 | 81.7° | 179.7° |
| OB3 | B1 | OB2 | B2 | 145.1° | 179.7° |
| OB3 | B1 | OB1 | HOB1 | 124.6° | 0.2° |
| OB2 | B2 | OB4 | OB5 | 175.0° | 180.0° |
| OB2 | B2 | OB5 | LI | 81.6° | 180.0° |
| OB2 | B2 | OB4 | HOB4 | 166.3° | 180.0° |
| OB4 | B2 | OB5 | LI | 94.2° | 0.0° |
| OB5 | B2 | OB4 | HOB4 | 18.7° | 0.0° |
