B4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | NAN | doub | 1.22Å | 1.39Å | |
| CAG | CAF | doub | 1.38Å | 1.37Å | Aromatic |
| CAG | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| NAN | CAL | sing | 1.48Å | 1.38Å | |
| NAN | OAD | sing | 1.22Å | 1.39Å | |
| CAL | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAM | doub | 1.40Å | 1.42Å | Aromatic |
| CAH | CAM | sing | 1.40Å | 1.40Å | Aromatic |
| CAM | CAJ | sing | 1.48Å | 1.54Å | |
| CAJ | OAB | doub | 1.22Å | 1.24Å | |
| CAJ | NAI | sing | 1.35Å | 1.36Å | |
| NAI | CAA | doub | 1.30Å | 1.46Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.08Å | 1.08Å | |
| CAA | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | NAN | CAL | 121.8° | 120.0° |
| OAC | NAN | OAD | 121.4° | 120.0° |
| CAF | CAG | CAL | 118.0° | 120.3° |
| CAG | CAF | CAK | 120.4° | 120.2° |
| CAF | CAG | H2 | 121.0° | 119.8° |
| CAG | CAF | H3 | 119.8° | 119.9° |
| CAG | CAL | NAN | 116.4° | 119.9° |
| CAG | CAL | CAH | 123.0° | 120.1° |
| CAL | CAG | H2 | 121.0° | 119.9° |
| CAF | CAK | CAM | 122.1° | 119.8° |
| CAK | CAF | H3 | 119.8° | 119.9° |
| CAF | CAK | H4 | 118.9° | 120.1° |
| CAL | NAN | OAD | 116.6° | 120.0° |
| NAN | CAL | CAH | 120.5° | 119.9° |
| CAL | CAH | CAM | 119.7° | 119.8° |
| CAL | CAH | H1 | 120.1° | 120.1° |
| CAK | CAM | CAH | 116.8° | 119.7° |
| CAK | CAM | CAJ | 122.2° | 120.2° |
| CAM | CAK | H4 | 118.9° | 120.0° |
| CAH | CAM | CAJ | 120.9° | 120.1° |
| CAM | CAH | H1 | 120.2° | 120.1° |
| CAM | CAJ | OAB | 120.8° | 120.0° |
| CAM | CAJ | NAI | 115.0° | 120.0° |
| OAB | CAJ | NAI | 124.2° | 120.0° |
| CAJ | NAI | CAA | 128.3° | 120.0° |
| NAI | CAA | H6 | 120.0° | 120.0° |
| NAI | CAA | H7 | 120.0° | 120.0° |
| H6 | CAA | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | NAN | CAL | CAG | 35.0° | 179.7° |
| OAC | NAN | CAL | OAD | 175.2° | 179.7° |
| OAC | NAN | CAL | CAH | 147.8° | 0.0° |
| CAF | CAG | CAL | H2 | 180.0° | 179.9° |
| CAG | CAF | CAK | H3 | 180.0° | 179.9° |
| CAF | CAG | CAL | NAN | 177.9° | 179.9° |
| CAF | CAG | CAL | CAH | 0.8° | 0.2° |
| CAG | CAF | CAK | CAM | 0.8° | 0.3° |
| CAG | CAF | CAK | H4 | 179.2° | 180.0° |
| CAL | CAG | CAF | CAK | 0.5° | 0.0° |
| CAG | CAL | NAN | CAH | 177.2° | 179.7° |
| CAG | CAL | NAN | OAD | 140.2° | 0.6° |
| CAG | CAL | CAH | CAM | 1.4° | 0.3° |
| CAG | CAL | CAH | H1 | 178.6° | 179.7° |
| CAL | CAG | CAF | H3 | 179.5° | 180.0° |
| CAF | CAK | CAM | H4 | 180.0° | 179.7° |
| CAF | CAK | CAM | CAH | 1.3° | 0.2° |
| CAF | CAK | CAM | CAJ | 178.8° | 179.7° |
| CAK | CAF | CAG | H2 | 179.5° | 180.0° |
| NAN | CAL | CAH | CAM | 178.4° | 180.0° |
| NAN | CAL | CAH | H1 | 1.7° | 0.1° |
| NAN | CAL | CAG | H2 | 2.1° | 0.0° |
| OAD | NAN | CAL | CAH | 37.0° | 179.7° |
| CAL | CAH | CAM | CAK | 1.5° | 0.0° |
| CAL | CAH | CAM | H1 | 180.0° | 180.0° |
| CAL | CAH | CAM | CAJ | 179.1° | 180.0° |
| CAH | CAL | CAG | H2 | 179.2° | 179.7° |
| CAK | CAM | CAH | CAJ | 177.5° | 180.0° |
| CAK | CAM | CAJ | OAB | 110.5° | 180.0° |
| CAK | CAM | CAJ | NAI | 68.9° | 0.0° |
| CAK | CAM | CAH | H1 | 178.5° | 180.0° |
| CAM | CAK | CAF | H3 | 179.2° | 179.8° |
| CAH | CAM | CAJ | OAB | 72.1° | 0.0° |
| CAH | CAM | CAJ | NAI | 108.5° | 180.0° |
| CAH | CAM | CAK | H4 | 178.7° | 180.0° |
| CAM | CAJ | OAB | NAI | 179.3° | 180.0° |
| CAM | CAJ | NAI | CAA | 179.0° | 180.0° |
| CAJ | CAM | CAH | H1 | 0.9° | 0.0° |
| CAJ | CAM | CAK | H4 | 1.2° | 0.0° |
| OAB | CAJ | NAI | CAA | 0.3° | 0.0° |
| CAJ | NAI | CAA | H6 | 0.0° | 0.1° |
| CAJ | NAI | CAA | H7 | 180.0° | 180.0° |
| NAI | CAA | H6 | H7 | 180.0° | 179.9° |
| H2 | CAG | CAF | H3 | 0.5° | 0.1° |
| H3 | CAF | CAK | H4 | 0.8° | 0.1° |
