GNR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAM | CAH | doub | 1.21Å | 1.23Å | |
| CAH | NAG | sing | 1.33Å | 1.38Å | |
| CAH | CAI | sing | 1.50Å | 1.53Å | |
| NAG | CAD | sing | 1.39Å | 1.39Å | |
| NAG | HAG | sing | 0.97Å | 1.02Å | |
| CAD | CAC | doub | 1.39Å | 1.41Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.42Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.41Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.10Å | |
| CAB | CAA | doub | 1.38Å | 1.41Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.10Å | |
| CAA | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.10Å | |
| CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.10Å | |
| CAE | SAJ | sing | 1.76Å | 1.80Å | |
| SAJ | CAI | sing | 1.82Å | 1.81Å | |
| CAI | CAK | sing | 1.53Å | 1.53Å | |
| CAI | HAI | sing | 1.09Å | 1.12Å | |
| CAK | CAL | sing | 1.51Å | 1.55Å | |
| CAK | HAK1 | sing | 1.09Å | 1.12Å | |
| CAK | HAK2 | sing | 1.09Å | 1.12Å | |
| CAL | OAN | doub | 1.21Å | 1.22Å | |
| CAL | NAO | sing | 1.35Å | 1.33Å | |
| NAO | OAP | sing | 1.42Å | 1.35Å | |
| NAO | HAO | sing | 0.97Å | 1.02Å | |
| OAP | HAP | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | CAH | NAG | 120.3° | 118.8° |
| OAM | CAH | CAI | 118.4° | 118.8° |
| NAG | CAH | CAI | 119.5° | 122.3° |
| CAH | NAG | CAD | 127.2° | 125.0° |
| CAH | NAG | HAG | 116.0° | 117.5° |
| CAH | CAI | SAJ | 108.5° | 109.1° |
| CAH | CAI | CAK | 112.0° | 109.6° |
| CAH | CAI | HAI | 109.4° | 109.6° |
| CAD | NAG | HAG | 116.8° | 117.5° |
| NAG | CAD | CAC | 118.9° | 119.1° |
| NAG | CAD | CAE | 122.7° | 121.7° |
| CAC | CAD | CAE | 118.4° | 119.2° |
| CAD | CAC | CAB | 120.3° | 120.4° |
| CAD | CAC | HAC | 119.8° | 119.8° |
| CAD | CAE | CAF | 121.5° | 120.1° |
| CAD | CAE | SAJ | 118.4° | 120.3° |
| CAB | CAC | HAC | 119.9° | 119.8° |
| CAC | CAB | CAA | 120.4° | 120.3° |
| CAC | CAB | HAB | 119.9° | 119.9° |
| CAA | CAB | HAB | 119.7° | 119.9° |
| CAB | CAA | CAF | 120.0° | 119.9° |
| CAB | CAA | HAA | 120.0° | 120.0° |
| CAF | CAA | HAA | 119.9° | 120.0° |
| CAA | CAF | CAE | 119.3° | 120.1° |
| CAA | CAF | HAF | 120.6° | 120.0° |
| CAE | CAF | HAF | 120.1° | 120.0° |
| CAF | CAE | SAJ | 119.9° | 119.5° |
| CAE | SAJ | CAI | 101.2° | 99.5° |
| SAJ | CAI | CAK | 112.4° | 109.5° |
| SAJ | CAI | HAI | 109.1° | 109.5° |
| CAK | CAI | HAI | 105.3° | 109.5° |
| CAI | CAK | CAL | 107.9° | 109.5° |
| CAI | CAK | HAK1 | 112.8° | 109.4° |
| CAI | CAK | HAK2 | 112.8° | 109.5° |
| CAL | CAK | HAK1 | 112.8° | 109.5° |
| CAL | CAK | HAK2 | 112.8° | 109.4° |
| CAK | CAL | OAN | 120.8° | 120.0° |
| CAK | CAL | NAO | 115.4° | 120.0° |
| HAK1 | CAK | HAK2 | 97.7° | 109.4° |
| OAN | CAL | NAO | 123.7° | 119.9° |
| CAL | NAO | OAP | 120.0° | 120.0° |
| CAL | NAO | HAO | 119.4° | 120.0° |
| OAP | NAO | HAO | 120.6° | 120.0° |
| NAO | OAP | HAP | 120.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | CAH | NAG | CAI | 164.5° | 179.8° |
| OAM | CAH | NAG | CAD | 176.0° | 175.6° |
| OAM | CAH | NAG | HAG | 3.9° | 4.2° |
| OAM | CAH | CAI | SAJ | 147.5° | 138.8° |
| OAM | CAH | CAI | CAK | 22.9° | 101.3° |
| OAM | CAH | CAI | HAI | 93.6° | 18.9° |
| CAH | NAG | CAD | HAG | 180.0° | 179.9° |
| CAH | NAG | CAD | CAC | 172.9° | 160.8° |
| CAH | NAG | CAD | CAE | 3.7° | 20.0° |
| NAG | CAH | CAI | SAJ | 47.7° | 41.4° |
| NAG | CAH | CAI | CAK | 172.3° | 78.5° |
| NAG | CAH | CAI | HAI | 71.3° | 161.2° |
| CAI | CAH | NAG | CAD | 19.4° | 4.5° |
| CAI | CAH | NAG | HAG | 160.6° | 175.6° |
| CAH | CAI | SAJ | CAE | 49.4° | 48.3° |
| CAH | CAI | SAJ | CAK | 124.5° | 120.0° |
| CAH | CAI | SAJ | HAI | 119.1° | 119.9° |
| CAH | CAI | CAK | HAI | 118.9° | 120.3° |
| CAH | CAI | CAK | CAL | 167.4° | 179.6° |
| CAH | CAI | CAK | HAK1 | 67.4° | 59.6° |
| CAH | CAI | CAK | HAK2 | 42.1° | 60.4° |
| NAG | CAD | CAC | CAE | 176.7° | 179.2° |
| NAG | CAD | CAC | CAB | 176.8° | 179.7° |
| NAG | CAD | CAC | HAC | 3.2° | 0.3° |
| NAG | CAD | CAE | CAF | 176.4° | 179.9° |
| NAG | CAD | CAE | SAJ | 8.1° | 0.1° |
| HAG | NAG | CAD | CAC | 7.1° | 19.3° |
| HAG | NAG | CAD | CAE | 176.3° | 159.9° |
| CAD | CAC | CAB | HAC | 180.0° | 179.9° |
| CAD | CAC | CAB | CAA | 0.1° | 0.0° |
| CAD | CAC | CAB | HAB | 179.9° | 179.9° |
| CAC | CAD | CAE | CAF | 0.2° | 0.7° |
| CAC | CAD | CAE | SAJ | 175.4° | 179.2° |
| CAE | CAD | CAC | CAB | 0.1° | 0.5° |
| CAE | CAD | CAC | HAC | 179.9° | 179.4° |
| CAD | CAE | CAF | CAA | 0.4° | 0.4° |
| CAD | CAE | CAF | SAJ | 175.5° | 180.0° |
| CAD | CAE | CAF | HAF | 179.6° | 179.6° |
| CAD | CAE | SAJ | CAI | 33.2° | 31.6° |
| CAC | CAB | CAA | HAB | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 0.1° | 0.4° |
| CAC | CAB | CAA | HAA | 180.0° | 179.7° |
| HAC | CAC | CAB | CAA | 179.9° | 180.0° |
| HAC | CAC | CAB | HAB | 0.1° | 0.1° |
| CAB | CAA | CAF | HAA | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.3° | 0.1° |
| CAB | CAA | CAF | HAF | 179.7° | 179.8° |
| HAB | CAB | CAA | CAF | 179.9° | 179.7° |
| HAB | CAB | CAA | HAA | 0.0° | 0.2° |
| CAA | CAF | CAE | HAF | 180.0° | 180.0° |
| CAA | CAF | CAE | SAJ | 175.1° | 179.6° |
| HAA | CAA | CAF | CAE | 179.7° | 179.9° |
| HAA | CAA | CAF | HAF | 0.3° | 0.1° |
| CAF | CAE | SAJ | CAI | 151.2° | 148.4° |
| HAF | CAF | CAE | SAJ | 4.9° | 0.4° |
| CAE | SAJ | CAI | CAK | 173.8° | 71.7° |
| CAE | SAJ | CAI | HAI | 69.7° | 168.3° |
| SAJ | CAI | CAK | HAI | 118.6° | 120.0° |
| SAJ | CAI | CAK | CAL | 70.1° | 59.9° |
| SAJ | CAI | CAK | HAK1 | 55.1° | 60.1° |
| SAJ | CAI | CAK | HAK2 | 164.6° | 179.9° |
| CAI | CAK | CAL | HAK1 | 125.3° | 120.0° |
| CAI | CAK | CAL | HAK2 | 125.2° | 120.0° |
| CAI | CAK | HAK1 | HAK2 | 118.7° | 120.0° |
| CAI | CAK | CAL | OAN | 78.9° | 0.0° |
| CAI | CAK | CAL | NAO | 97.3° | 180.0° |
| HAI | CAI | CAK | CAL | 48.5° | 60.1° |
| HAI | CAI | CAK | HAK1 | 173.8° | 179.9° |
| HAI | CAI | CAK | HAK2 | 76.7° | 59.9° |
| CAL | CAK | HAK1 | HAK2 | 118.7° | 120.0° |
| CAK | CAL | OAN | NAO | 175.9° | 180.0° |
| CAK | CAL | NAO | OAP | 179.8° | 180.0° |
| CAK | CAL | NAO | HAO | 0.2° | 0.1° |
| HAK1 | CAK | CAL | OAN | 155.8° | 120.0° |
| HAK1 | CAK | CAL | NAO | 28.0° | 60.0° |
| HAK2 | CAK | CAL | OAN | 46.3° | 120.0° |
| HAK2 | CAK | CAL | NAO | 137.5° | 59.9° |
| OAN | CAL | NAO | OAP | 3.7° | 0.1° |
| OAN | CAL | NAO | HAO | 176.3° | 180.0° |
| CAL | NAO | OAP | HAO | 180.0° | 179.9° |
| CAL | NAO | OAP | HAP | 180.0° | 180.0° |
| HAO | NAO | OAP | HAP | 0.0° | 0.0° |
