QSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CCL | sing | 1.53Å | 1.53Å | |
| CAT | CAY | doub | 1.38Å | 1.41Å | Aromatic |
| CAT | CAZ | sing | 1.38Å | 1.43Å | Aromatic |
| CAY | CBE | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBF | doub | 1.38Å | 1.39Å | Aromatic |
| CBE | CCI | doub | 1.38Å | 1.40Å | Aromatic |
| CBF | CCI | sing | 1.38Å | 1.41Å | Aromatic |
| NBR | CCL | sing | 1.47Å | 1.47Å | |
| CCI | CCL | sing | 1.51Å | 1.48Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAE | HAEB | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CBE | HBE | sing | 1.08Å | 1.08Å | |
| CBF | HBF | sing | 1.08Å | 1.08Å | |
| NBR | HNBR | sing | 1.01Å | 1.00Å | |
| CCL | HCL | sing | 1.09Å | 1.10Å | |
| NBR | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CCL | NBR | 114.4° | 109.4° |
| CAE | CCL | CCI | 104.7° | 109.5° |
| CCL | CAE | HAE | 109.5° | 109.4° |
| CCL | CAE | HAEA | 109.5° | 109.5° |
| CCL | CAE | HAEB | 109.5° | 109.5° |
| CAE | CCL | HCL | 110.4° | 109.5° |
| CAY | CAT | CAZ | 123.2° | 120.0° |
| CAT | CAY | CBE | 117.6° | 120.0° |
| CAY | CAT | HAT | 118.4° | 120.0° |
| CAT | CAY | HAY | 121.2° | 120.0° |
| CAT | CAZ | CBF | 118.9° | 120.0° |
| CAZ | CAT | HAT | 118.4° | 119.9° |
| CAT | CAZ | HAZ | 120.6° | 120.0° |
| CAY | CBE | CCI | 118.6° | 120.0° |
| CBE | CAY | HAY | 121.2° | 120.0° |
| CAY | CBE | HBE | 120.7° | 120.0° |
| CAZ | CBF | CCI | 116.9° | 120.0° |
| CBF | CAZ | HAZ | 120.5° | 120.0° |
| CAZ | CBF | HBF | 121.6° | 120.0° |
| CBE | CCI | CBF | 124.7° | 120.0° |
| CBE | CCI | CCL | 116.6° | 120.0° |
| CCI | CBE | HBE | 120.7° | 120.0° |
| CBF | CCI | CCL | 118.7° | 120.0° |
| CCI | CBF | HBF | 121.5° | 120.0° |
| NBR | CCL | CCI | 104.8° | 109.5° |
| CCL | NBR | HNBR | 109.5° | 110.9° |
| NBR | CCL | HCL | 111.2° | 109.5° |
| CCL | NBR | H2 | 109.5° | 111.0° |
| CCI | CCL | HCL | 111.1° | 109.5° |
| HAE | CAE | HAEA | 109.5° | 109.5° |
| HAE | CAE | HAEB | 109.4° | 109.5° |
| HAEA | CAE | HAEB | 109.5° | 109.5° |
| HNBR | NBR | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CCL | CCI | CBE | 108.3° | 100.0° |
| CAE | CCL | CCI | CBF | 72.7° | 80.0° |
| CAE | CCL | NBR | CCI | 114.0° | 120.0° |
| CAE | CCL | NBR | HCL | 125.8° | 120.0° |
| CAE | CCL | CCI | HCL | 119.1° | 120.0° |
| CCL | CAE | HAE | HAEA | 120.0° | 120.0° |
| CCL | CAE | HAE | HAEB | 120.0° | 120.0° |
| CCL | CAE | HAEA | HAEB | 120.0° | 120.0° |
| CAE | CCL | NBR | HNBR | 180.0° | 176.0° |
| CAE | CCL | NBR | H2 | 60.0° | 60.0° |
| CAY | CAT | CAZ | HAT | 180.0° | 179.7° |
| CAT | CAY | CBE | HAY | 180.0° | 179.9° |
| CAY | CAT | CAZ | CBF | 1.2° | 0.1° |
| CAT | CAY | CBE | CCI | 2.1° | 0.1° |
| CAY | CAT | CAZ | HAZ | 178.8° | 180.0° |
| CAT | CAY | CBE | HBE | 177.9° | 180.0° |
| CAZ | CAT | CAY | CBE | 0.8° | 0.0° |
| CAT | CAZ | CBF | HAZ | 180.0° | 180.0° |
| CAT | CAZ | CBF | CCI | 1.5° | 0.0° |
| CAZ | CAT | CAY | HAY | 179.2° | 180.0° |
| CAT | CAZ | CBF | HBF | 178.5° | 179.9° |
| CAY | CBE | CCI | HBE | 180.0° | 179.9° |
| CAY | CBE | CCI | CBF | 1.8° | 0.1° |
| CAY | CBE | CCI | CCL | 179.3° | 179.9° |
| CBE | CAY | CAT | HAT | 179.2° | 179.7° |
| CAZ | CBF | CCI | CBE | 0.1° | 0.1° |
| CAZ | CBF | CCI | HBF | 180.0° | 180.0° |
| CAZ | CBF | CCI | CCL | 178.8° | 180.0° |
| CBF | CAZ | CAT | HAT | 178.9° | 179.7° |
| CBE | CCI | CBF | CCL | 178.9° | 180.0° |
| CBE | CCI | CCL | NBR | 131.0° | 140.1° |
| CCI | CBE | CAY | HAY | 177.8° | 179.9° |
| CBE | CCI | CBF | HBF | 179.9° | 180.0° |
| CBE | CCI | CCL | HCL | 10.8° | 20.0° |
| CBF | CCI | CCL | NBR | 48.0° | 40.0° |
| CCI | CBF | CAZ | HAZ | 178.5° | 180.0° |
| CBF | CCI | CBE | HBE | 178.2° | 180.0° |
| CBF | CCI | CCL | HCL | 168.2° | 160.0° |
| NBR | CCL | CCI | HCL | 120.2° | 120.0° |
| NBR | CCL | CAE | HAE | 180.0° | 180.0° |
| NBR | CCL | CAE | HAEA | 60.0° | 60.0° |
| NBR | CCL | CAE | HAEB | 60.0° | 60.0° |
| CCL | NBR | HNBR | H2 | 120.0° | 123.9° |
| CCI | CCL | CAE | HAE | 65.9° | 60.0° |
| CCI | CCL | CAE | HAEA | 54.2° | 60.0° |
| CCI | CCL | CAE | HAEB | 174.2° | 180.0° |
| CCL | CCI | CBE | HBE | 0.7° | 0.0° |
| CCL | CCI | CBF | HBF | 1.2° | 0.0° |
| CCI | CCL | NBR | HNBR | 66.0° | 56.1° |
| CCI | CCL | NBR | H2 | 174.0° | 180.0° |
| HAE | CAE | HAEA | HAEB | 120.0° | 120.0° |
| HAE | CAE | CCL | HCL | 53.7° | 60.0° |
| HAEA | CAE | CCL | HCL | 173.8° | 180.0° |
| HAEB | CAE | CCL | HCL | 66.2° | 60.0° |
| HAT | CAT | CAY | HAY | 0.8° | 0.4° |
| HAT | CAT | CAZ | HAZ | 1.1° | 0.3° |
| HAY | CAY | CBE | HBE | 2.2° | 0.0° |
| HAZ | CAZ | CBF | HBF | 1.5° | 0.0° |
| HNBR | NBR | CCL | HCL | 54.2° | 64.0° |
| HCL | CCL | NBR | H2 | 65.8° | 60.0° |
