B20
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.35Å | 1.37Å | |
| C6 | N1 | sing | 1.36Å | 1.38Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.36Å | 1.36Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | B2 | sing | 1.43Å | 1.52Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| B2 | N1 | sing | 1.52Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| B2 | H61 | sing | 1.17Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | N1 | 122.1° | 120.8° |
| C5 | C6 | H6 | 119.0° | 119.6° |
| C6 | C5 | C4 | 122.6° | 122.5° |
| C6 | C5 | H5 | 118.7° | 118.8° |
| N1 | C6 | H6 | 118.9° | 119.6° |
| C6 | N1 | B2 | 117.9° | 118.5° |
| C6 | N1 | HN1 | 106.8° | 120.7° |
| C4 | C5 | H5 | 118.7° | 118.7° |
| C5 | C4 | C3 | 120.6° | 121.4° |
| C5 | C4 | H4 | 119.7° | 119.3° |
| C3 | C4 | H4 | 119.7° | 119.3° |
| C4 | C3 | B2 | 117.9° | 119.0° |
| C4 | C3 | H3 | 121.0° | 120.5° |
| B2 | C3 | H3 | 121.0° | 120.5° |
| C3 | B2 | N1 | 118.9° | 117.8° |
| C3 | B2 | H61 | 120.5° | 121.1° |
| B2 | N1 | HN1 | 106.8° | 120.8° |
| N1 | B2 | H61 | 120.5° | 121.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | N1 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | N1 | B2 | 1.2° | 0.0° |
| C5 | C6 | N1 | HN1 | 118.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.9° | 0.0° |
| N1 | C6 | C5 | H5 | 179.1° | 179.9° |
| C6 | N1 | B2 | C3 | 0.6° | 0.0° |
| C6 | N1 | B2 | HN1 | 120.0° | 180.0° |
| C6 | N1 | B2 | H61 | 179.4° | 179.9° |
| H6 | C6 | C5 | C4 | 179.1° | 179.8° |
| H6 | C6 | C5 | H5 | 0.9° | 0.3° |
| H6 | C6 | N1 | B2 | 178.9° | 179.8° |
| H6 | C6 | N1 | HN1 | 61.1° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | B2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| H5 | C5 | C4 | C3 | 180.0° | 179.9° |
| H5 | C5 | C4 | H4 | 0.0° | 0.1° |
| C4 | C3 | B2 | H3 | 180.0° | 180.0° |
| C4 | C3 | B2 | N1 | 0.3° | 0.0° |
| C4 | C3 | B2 | H61 | 179.7° | 179.9° |
| H4 | C4 | C3 | B2 | 179.4° | 180.0° |
| H4 | C4 | C3 | H3 | 0.6° | 0.0° |
| C3 | B2 | N1 | H61 | 180.0° | 179.9° |
| C3 | B2 | N1 | HN1 | 119.5° | 180.0° |
| H3 | C3 | B2 | N1 | 179.7° | 180.0° |
| H3 | C3 | B2 | H61 | 0.3° | 0.1° |
| HN1 | N1 | B2 | H61 | 60.6° | 0.1° |
