XVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAC | CAD | sing | 1.47Å | 1.50Å | |
| NAC | CAB | sing | 1.48Å | 1.33Å | |
| CAD | CAE | sing | 1.55Å | 1.52Å | |
| CAA | CAB | sing | 1.53Å | 1.52Å | |
| CAB | SAF | sing | 1.83Å | 1.74Å | |
| CAE | SAF | sing | 1.84Å | 1.78Å | |
| CAA | HAB | sing | 1.09Å | 1.10Å | |
| CAA | HAC | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAF | sing | 1.09Å | 1.10Å | |
| CAE | HAG | sing | 1.09Å | 1.10Å | |
| NAC | H3 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | NAC | CAB | 111.5° | 110.9° |
| NAC | CAD | CAE | 107.3° | 107.4° |
| NAC | CAD | HAD | 110.0° | 109.9° |
| NAC | CAD | HAE | 110.0° | 110.0° |
| CAD | NAC | H3 | 109.0° | 111.0° |
| NAC | CAB | CAA | 124.9° | 110.4° |
| NAC | CAB | SAF | 110.1° | 104.5° |
| NAC | CAB | H1 | 92.0° | 110.5° |
| CAB | NAC | H3 | 109.0° | 111.0° |
| CAD | CAE | SAF | 99.0° | 100.9° |
| CAE | CAD | HAD | 110.0° | 109.8° |
| CAE | CAD | HAE | 110.0° | 109.9° |
| CAD | CAE | HAF | 112.0° | 111.1° |
| CAD | CAE | HAG | 112.0° | 111.1° |
| CAA | CAB | SAF | 124.7° | 110.4° |
| CAB | CAA | HAB | 109.5° | 109.5° |
| CAB | CAA | HAC | 109.5° | 109.4° |
| CAB | CAA | HAA | 109.5° | 109.5° |
| CAA | CAB | H1 | 91.8° | 110.4° |
| CAB | SAF | CAE | 94.8° | 96.4° |
| SAF | CAB | H1 | 91.5° | 110.4° |
| SAF | CAE | HAF | 112.0° | 111.1° |
| SAF | CAE | HAG | 112.0° | 111.1° |
| HAB | CAA | HAC | 109.5° | 109.5° |
| HAB | CAA | HAA | 109.5° | 109.5° |
| HAC | CAA | HAA | 109.5° | 109.5° |
| HAD | CAD | HAE | 109.5° | 109.8° |
| HAF | CAE | HAG | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | NAC | CAB | H3 | 120.3° | 123.9° |
| NAC | CAD | CAE | HAD | 119.6° | 119.5° |
| NAC | CAD | CAE | HAE | 119.6° | 119.7° |
| CAD | NAC | CAB | CAA | 174.4° | 148.2° |
| CAD | NAC | CAB | SAF | 11.5° | 29.5° |
| NAC | CAD | CAE | SAF | 41.9° | 41.4° |
| CAD | NAC | CAB | H1 | 80.9° | 89.3° |
| NAC | CAD | HAD | HAE | 121.0° | 121.2° |
| NAC | CAD | CAE | HAF | 76.4° | 76.5° |
| NAC | CAD | CAE | HAG | 160.2° | 159.3° |
| CAB | NAC | CAD | CAE | 36.9° | 48.5° |
| NAC | CAB | CAA | SAF | 173.3° | 115.1° |
| NAC | CAB | CAA | H1 | 93.7° | 122.6° |
| NAC | CAB | SAF | H1 | 92.7° | 118.8° |
| NAC | CAB | SAF | CAE | 13.3° | 3.0° |
| NAC | CAB | CAA | HAB | 180.0° | 176.6° |
| NAC | CAB | CAA | HAC | 60.0° | 63.5° |
| NAC | CAB | CAA | HAA | 60.0° | 56.5° |
| CAB | NAC | CAD | HAD | 156.5° | 70.9° |
| CAB | NAC | CAD | HAE | 82.7° | 168.1° |
| CAD | CAE | SAF | CAB | 31.6° | 21.5° |
| CAD | CAE | SAF | HAF | 118.3° | 117.9° |
| CAD | CAE | SAF | HAG | 118.2° | 117.9° |
| CAE | CAD | HAD | HAE | 121.1° | 120.9° |
| CAD | CAE | HAF | HAG | 124.9° | 124.3° |
| CAE | CAD | NAC | H3 | 157.2° | 172.4° |
| CAA | CAB | SAF | H1 | 93.2° | 122.4° |
| CAA | CAB | SAF | CAE | 160.8° | 121.8° |
| CAB | CAA | HAB | HAC | 120.0° | 120.0° |
| CAB | CAA | HAB | HAA | 120.0° | 120.0° |
| CAB | CAA | HAC | HAA | 120.0° | 120.0° |
| CAA | CAB | NAC | H3 | 54.1° | 87.8° |
| SAF | CAB | CAA | HAB | 6.7° | 61.5° |
| SAF | CAB | CAA | HAC | 126.7° | 178.5° |
| SAF | CAB | CAA | HAA | 113.3° | 58.5° |
| CAB | SAF | CAE | HAF | 86.7° | 96.4° |
| CAB | SAF | CAE | HAG | 149.8° | 139.4° |
| SAF | CAB | NAC | H3 | 131.8° | 153.4° |
| CAE | SAF | CAB | H1 | 106.0° | 115.8° |
| SAF | CAE | CAD | HAD | 161.5° | 78.1° |
| SAF | CAE | CAD | HAE | 77.7° | 161.0° |
| SAF | CAE | HAF | HAG | 124.9° | 124.2° |
| HAB | CAA | HAC | HAA | 120.0° | 120.0° |
| HAB | CAA | CAB | H1 | 86.4° | 60.9° |
| HAC | CAA | CAB | H1 | 33.6° | 59.1° |
| HAA | CAA | CAB | H1 | 153.6° | 179.1° |
| H1 | CAB | NAC | H3 | 39.5° | 34.7° |
| HAD | CAD | CAE | HAF | 43.2° | 164.0° |
| HAD | CAD | CAE | HAG | 80.2° | 39.8° |
| HAD | CAD | NAC | H3 | 83.1° | 53.0° |
| HAE | CAD | CAE | HAF | 164.0° | 43.1° |
| HAE | CAD | CAE | HAG | 40.5° | 81.1° |
| HAE | CAD | NAC | H3 | 37.6° | 68.0° |
