A3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAE | doub | 1.31Å | 1.39Å | |
| CAA | HAA1 | sing | 1.08Å | 1.10Å | |
| CAA | HAA2 | sing | 1.08Å | 1.10Å | |
| CAE | CAG | sing | 1.51Å | 1.53Å | |
| CAE | HAE | sing | 1.08Å | 1.10Å | |
| CAG | CAF | sing | 1.51Å | 1.53Å | |
| CAG | NAB | sing | 1.47Å | 1.47Å | |
| CAG | HAG | sing | 1.09Å | 1.12Å | |
| CAF | OAD | sing | 1.27Å | 1.25Å | |
| CAF | OAC | doub | 1.28Å | 1.25Å | |
| NAB | HAB1 | sing | 1.01Å | 1.02Å | |
| NAB | HAB2 | sing | 1.01Å | 1.02Å | |
| NAB | HAB3 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAA | HAA1 | 119.6° | 119.9° |
| CAE | CAA | HAA2 | 131.5° | 120.0° |
| CAA | CAE | CAG | 119.7° | 120.0° |
| CAA | CAE | HAE | 115.6° | 120.0° |
| HAA1 | CAA | HAA2 | 108.9° | 120.0° |
| CAG | CAE | HAE | 124.7° | 120.0° |
| CAE | CAG | CAF | 109.4° | 109.5° |
| CAE | CAG | NAB | 110.5° | 109.5° |
| CAE | CAG | HAG | 108.5° | 109.5° |
| CAF | CAG | NAB | 108.5° | 109.5° |
| CAF | CAG | HAG | 110.5° | 109.4° |
| CAG | CAF | OAD | 116.7° | 120.0° |
| CAG | CAF | OAC | 116.9° | 120.0° |
| NAB | CAG | HAG | 109.4° | 109.4° |
| CAG | NAB | HAB1 | 111.8° | 109.5° |
| CAG | NAB | HAB2 | 110.6° | 109.5° |
| CAG | NAB | HAB3 | 111.8° | 109.5° |
| OAD | CAF | OAC | 126.3° | 120.0° |
| HAB1 | NAB | HAB2 | 111.8° | 109.4° |
| HAB1 | NAB | HAB3 | 98.6° | 109.4° |
| HAB2 | NAB | HAB3 | 111.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAA | HAA1 | HAA2 | 180.0° | 179.9° |
| CAA | CAE | CAG | HAE | 180.0° | 180.0° |
| CAA | CAE | CAG | CAF | 114.6° | 125.0° |
| CAA | CAE | CAG | NAB | 126.1° | 5.0° |
| CAA | CAE | CAG | HAG | 6.1° | 115.0° |
| HAA1 | CAA | CAE | CAG | 180.0° | 0.1° |
| HAA1 | CAA | CAE | HAE | 0.0° | 180.0° |
| HAA2 | CAA | CAE | CAG | 0.0° | 180.0° |
| HAA2 | CAA | CAE | HAE | 180.0° | 0.0° |
| CAE | CAG | CAF | NAB | 120.7° | 120.0° |
| CAE | CAG | CAF | HAG | 119.4° | 120.0° |
| CAE | CAG | NAB | HAG | 119.4° | 120.0° |
| CAE | CAG | CAF | OAD | 106.9° | 70.0° |
| CAE | CAG | CAF | OAC | 73.8° | 110.0° |
| CAE | CAG | NAB | HAB1 | 54.7° | 60.0° |
| CAE | CAG | NAB | HAB2 | 180.0° | 60.0° |
| CAE | CAG | NAB | HAB3 | 54.7° | 180.0° |
| HAE | CAE | CAG | CAF | 65.4° | 55.0° |
| HAE | CAE | CAG | NAB | 54.0° | 175.0° |
| HAE | CAE | CAG | HAG | 173.9° | 65.0° |
| CAF | CAG | NAB | HAG | 120.7° | 120.0° |
| CAG | CAF | OAD | OAC | 179.2° | 180.0° |
| CAF | CAG | NAB | HAB1 | 65.2° | 60.0° |
| CAF | CAG | NAB | HAB2 | 60.1° | 180.0° |
| CAF | CAG | NAB | HAB3 | 174.7° | 59.9° |
| NAB | CAG | CAF | OAD | 132.5° | 170.0° |
| NAB | CAG | CAF | OAC | 46.8° | 10.0° |
| CAG | NAB | HAB1 | HAB2 | 124.6° | 120.0° |
| CAG | NAB | HAB1 | HAB3 | 117.7° | 120.0° |
| CAG | NAB | HAB2 | HAB3 | 125.2° | 120.1° |
| HAG | CAG | CAF | OAD | 12.5° | 50.0° |
| HAG | CAG | CAF | OAC | 166.8° | 130.0° |
| HAG | CAG | NAB | HAB1 | 174.1° | 180.0° |
| HAG | CAG | NAB | HAB2 | 60.6° | 60.1° |
| HAG | CAG | NAB | HAB3 | 64.7° | 60.0° |
| HAB1 | NAB | HAB2 | HAB3 | 109.5° | 119.9° |
