28K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBN | OBO | sing | 1.43Å | 1.45Å | |
| CBN | CAG | sing | 1.53Å | 1.50Å | |
| OBO | CAG | sing | 1.43Å | 1.44Å | |
| CAE | CAD | sing | 1.47Å | 1.39Å | |
| CAE | CAF | doub | 1.33Å | 1.39Å | |
| CAD | OBM | doub | 1.22Å | 1.23Å | |
| CAG | CAF | sing | 1.51Å | 1.39Å | |
| CAG | CAH | sing | 1.53Å | 1.52Å | |
| CBP | CAH | sing | 1.53Å | 1.53Å | |
| CAH | H40 | sing | 1.09Å | 1.10Å | |
| CBP | H41 | sing | 1.09Å | 1.10Å | |
| CBP | H42 | sing | 1.09Å | 1.10Å | |
| CBP | H43 | sing | 1.09Å | 1.10Å | |
| CBN | H44 | sing | 1.09Å | 1.10Å | |
| CBN | H45 | sing | 1.09Å | 1.10Å | |
| CAF | H46 | sing | 1.08Å | 1.08Å | |
| CAE | H47 | sing | 1.08Å | 1.08Å | |
| CAD | OXT | sing | 1.35Å | 101.83Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| CAH | O1 | sing | 1.43Å | 100.13Å | |
| O1 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBO | CBN | CAG | 58.2° | 57.6° |
| CBN | OBO | CAG | 62.4° | 64.7° |
| OBO | CBN | H44 | 120.3° | 117.8° |
| OBO | CBN | H45 | 120.3° | 117.8° |
| CBN | CAG | OBO | 59.3° | 57.7° |
| CBN | CAG | CAF | 118.0° | 117.8° |
| CBN | CAG | CAH | 117.6° | 117.7° |
| CAG | CBN | H44 | 120.3° | 117.8° |
| CAG | CBN | H45 | 120.3° | 117.8° |
| OBO | CAG | CAF | 118.0° | 117.8° |
| OBO | CAG | CAH | 117.6° | 117.8° |
| CAD | CAE | CAF | 120.0° | 120.0° |
| CAE | CAD | OBM | 120.0° | 120.0° |
| CAD | CAE | H47 | 120.0° | 120.0° |
| CAE | CAD | OXT | 52.2° | 120.0° |
| CAE | CAF | CAG | 120.1° | 120.0° |
| CAE | CAF | H46 | 120.0° | 120.0° |
| CAF | CAE | H47 | 120.0° | 120.0° |
| OBM | CAD | OXT | 125.1° | 120.0° |
| CAF | CAG | CAH | 115.1° | 115.7° |
| CAG | CAF | H46 | 120.0° | 120.1° |
| CAG | CAH | CBP | 109.5° | 109.4° |
| CAG | CAH | H40 | 108.5° | 109.5° |
| CAG | CAH | O1 | 89.6° | 109.5° |
| CBP | CAH | H40 | 108.4° | 109.5° |
| CAH | CBP | H41 | 109.5° | 109.5° |
| CAH | CBP | H42 | 109.5° | 109.5° |
| CAH | CBP | H43 | 109.5° | 109.5° |
| CBP | CAH | O1 | 34.0° | 109.5° |
| H40 | CAH | O1 | 90.3° | 109.5° |
| H41 | CBP | H42 | 109.5° | 109.4° |
| H41 | CBP | H43 | 109.4° | 109.5° |
| H42 | CBP | H43 | 109.5° | 109.4° |
| H44 | CBN | H45 | 109.5° | 115.7° |
| CAD | OXT | HXT | 90.0° | 117.0° |
| CAH | O1 | H1 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBO | CBN | CAG | H44 | 109.0° | 106.9° |
| OBO | CBN | CAG | H45 | 109.0° | 106.9° |
| OBO | CBN | CAG | CAF | 107.6° | 106.9° |
| OBO | CBN | CAG | CAH | 107.4° | 106.9° |
| OBO | CBN | H44 | H45 | 145.7° | 147.0° |
| CBN | CAG | CAF | CAE | 38.8° | 93.1° |
| CBN | CAG | CAF | CAH | 145.9° | 146.9° |
| CBN | CAG | CAH | CBP | 55.7° | 176.4° |
| CBN | CAG | CAH | H40 | 173.9° | 63.7° |
| CAG | CBN | H44 | H45 | 145.7° | 147.0° |
| CBN | CAG | CAF | H46 | 141.2° | 86.9° |
| CBN | CAG | CAH | O1 | 83.7° | 56.4° |
| OBO | CAG | CAF | CAE | 29.3° | 27.0° |
| OBO | CAG | CAF | CAH | 145.9° | 147.0° |
| OBO | CAG | CAH | CBP | 12.3° | 117.6° |
| OBO | CAG | CAH | H40 | 106.0° | 2.4° |
| OBO | CAG | CAF | H46 | 150.7° | 153.0° |
| OBO | CAG | CAH | O1 | 15.8° | 122.5° |
| CAD | CAE | CAF | H47 | 180.0° | 180.0° |
| CAE | CAD | OBM | OXT | 62.7° | 180.0° |
| CAD | CAE | CAF | CAG | 180.0° | 180.0° |
| CAD | CAE | CAF | H46 | 0.1° | 0.0° |
| CAE | CAD | OXT | HXT | 90.0° | 180.0° |
| CAF | CAE | CAD | OBM | 0.0° | 0.0° |
| CAE | CAF | CAG | H46 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAH | 175.3° | 120.0° |
| CAF | CAE | CAD | OXT | 113.1° | 180.0° |
| OBM | CAD | CAE | H47 | 179.9° | 180.0° |
| OBM | CAD | OXT | HXT | 90.0° | 0.0° |
| CAF | CAG | CAH | CBP | 158.3° | 29.5° |
| CAF | CAG | CAH | H40 | 40.1° | 149.4° |
| CAF | CAG | CBN | H44 | 1.4° | 146.3° |
| CAF | CAG | CBN | H45 | 143.4° | 0.0° |
| CAG | CAF | CAE | H47 | 0.1° | 0.0° |
| CAF | CAG | CAH | O1 | 130.2° | 90.5° |
| CAG | CAH | CBP | H40 | 118.3° | 120.0° |
| CAG | CAH | CBP | O1 | 57.4° | 120.0° |
| CAG | CAH | H40 | O1 | 89.7° | 120.0° |
| CAG | CAH | CBP | H41 | 180.0° | 60.1° |
| CAG | CAH | CBP | H42 | 60.0° | 180.0° |
| CAG | CAH | CBP | H43 | 60.0° | 60.0° |
| CAH | CAG | CBN | H44 | 143.6° | 0.0° |
| CAH | CAG | CBN | H45 | 1.6° | 146.3° |
| CAH | CAG | CAF | H46 | 4.7° | 60.0° |
| CAG | CAH | O1 | H1 | 90.0° | 180.0° |
| CBP | CAH | H40 | O1 | 29.2° | 120.0° |
| CAH | CBP | H41 | H42 | 120.0° | 120.0° |
| CAH | CBP | H41 | H43 | 120.0° | 120.1° |
| CAH | CBP | H42 | H43 | 120.0° | 120.0° |
| CBP | CAH | O1 | H1 | 90.0° | 60.1° |
| H40 | CAH | CBP | H41 | 61.7° | 180.0° |
| H40 | CAH | CBP | H42 | 178.3° | 60.0° |
| H40 | CAH | CBP | H43 | 58.3° | 60.0° |
| H40 | CAH | O1 | H1 | 90.0° | 60.0° |
| H41 | CBP | H42 | H43 | 120.0° | 119.9° |
| H41 | CBP | CAH | O1 | 122.6° | 59.9° |
| H42 | CBP | CAH | O1 | 117.4° | 60.1° |
| H43 | CBP | CAH | O1 | 2.6° | 180.0° |
| H46 | CAF | CAE | H47 | 179.9° | 180.0° |
| H47 | CAE | CAD | OXT | 66.9° | 0.0° |
