3C2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | NAJ | sing | 1.48Å | 1.47Å | |
| CAH | NAM | sing | 1.46Å | 1.48Å | |
| NAJ | SAN | sing | 1.67Å | 1.63Å | |
| SAN | OAB | doub | 1.42Å | 1.49Å | |
| SAN | OAC | doub | 1.42Å | 1.49Å | |
| SAN | CAL | sing | 1.77Å | 1.73Å | |
| CAL | NAI | doub | 1.32Å | 1.35Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.42Å | Aromatic |
| NAI | CAE | sing | 1.32Å | 1.40Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAK | doub | 1.40Å | 1.41Å | Aromatic |
| CAK | NAM | sing | 1.39Å | 1.36Å | |
| NAM | CAG | sing | 1.47Å | 1.49Å | |
| CAG | CAA | sing | 1.53Å | 1.54Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| NAJ | HAJ1 | sing | 0.97Å | 1.00Å | |
| CAE | HAE1 | sing | 1.08Å | 1.08Å | |
| CAD | HAD1 | sing | 1.08Å | 1.08Å | |
| CAF | HAF1 | sing | 1.08Å | 1.08Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAJ | CAH | NAM | 111.6° | 109.3° |
| CAH | NAJ | SAN | 111.1° | 114.7° |
| NAJ | CAH | HAH1 | 108.9° | 109.5° |
| NAJ | CAH | HAH2 | 108.9° | 109.5° |
| CAH | NAJ | HAJ1 | 109.0° | 122.7° |
| CAH | NAM | CAK | 122.0° | 117.0° |
| CAH | NAM | CAG | 115.2° | 111.0° |
| NAM | CAH | HAH1 | 108.9° | 109.5° |
| NAM | CAH | HAH2 | 108.9° | 109.5° |
| NAJ | SAN | OAB | 109.4° | 106.9° |
| NAJ | SAN | OAC | 105.7° | 106.9° |
| NAJ | SAN | CAL | 102.2° | 103.9° |
| SAN | NAJ | HAJ1 | 109.1° | 122.6° |
| OAB | SAN | OAC | 117.3° | 123.6° |
| OAB | SAN | CAL | 109.4° | 106.9° |
| OAC | SAN | CAL | 111.6° | 107.0° |
| SAN | CAL | NAI | 116.2° | 119.3° |
| SAN | CAL | CAK | 120.6° | 119.3° |
| NAI | CAL | CAK | 123.2° | 121.4° |
| CAL | NAI | CAE | 118.9° | 121.9° |
| CAL | CAK | CAF | 116.5° | 117.9° |
| CAL | CAK | NAM | 121.3° | 124.3° |
| NAI | CAE | CAD | 120.1° | 120.5° |
| NAI | CAE | HAE1 | 119.9° | 119.7° |
| CAE | CAD | CAF | 120.9° | 119.4° |
| CAD | CAE | HAE1 | 119.9° | 119.8° |
| CAE | CAD | HAD1 | 119.5° | 120.3° |
| CAD | CAF | CAK | 120.3° | 118.9° |
| CAF | CAD | HAD1 | 119.6° | 120.3° |
| CAD | CAF | HAF1 | 119.9° | 120.5° |
| CAF | CAK | NAM | 122.2° | 117.8° |
| CAK | CAF | HAF1 | 119.9° | 120.6° |
| CAK | NAM | CAG | 122.7° | 111.0° |
| NAM | CAG | CAA | 109.9° | 109.5° |
| NAM | CAG | HAG1 | 109.3° | 109.5° |
| NAM | CAG | HAG2 | 109.4° | 109.5° |
| CAA | CAG | HAG1 | 109.4° | 109.5° |
| CAA | CAG | HAG2 | 109.4° | 109.5° |
| CAG | CAA | HAA1 | 109.5° | 109.4° |
| CAG | CAA | HAA2 | 109.5° | 109.5° |
| CAG | CAA | HAA3 | 109.5° | 109.5° |
| HAH1 | CAH | HAH2 | 109.5° | 109.5° |
| HAG1 | CAG | HAG2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAJ | CAH | NAM | HAH1 | 120.3° | 120.0° |
| NAJ | CAH | NAM | HAH2 | 120.3° | 119.9° |
| CAH | NAJ | SAN | HAJ1 | 120.2° | 179.9° |
| CAH | NAJ | SAN | OAB | 62.9° | 76.3° |
| CAH | NAJ | SAN | OAC | 169.9° | 149.5° |
| CAH | NAJ | SAN | CAL | 53.0° | 36.5° |
| NAJ | CAH | NAM | CAK | 39.5° | 59.0° |
| NAJ | CAH | NAM | CAG | 145.3° | 172.2° |
| NAJ | CAH | HAH1 | HAH2 | 119.0° | 120.1° |
| NAM | CAH | NAJ | SAN | 64.9° | 63.2° |
| CAH | NAM | CAK | CAL | 6.0° | 29.3° |
| CAH | NAM | CAK | CAF | 173.1° | 152.8° |
| CAH | NAM | CAK | CAG | 174.9° | 128.8° |
| CAH | NAM | CAG | CAA | 112.1° | 66.3° |
| NAM | CAH | HAH1 | HAH2 | 119.0° | 120.0° |
| NAM | CAH | NAJ | HAJ1 | 55.4° | 116.6° |
| CAH | NAM | CAG | HAG1 | 127.8° | 53.7° |
| CAH | NAM | CAG | HAG2 | 8.0° | 173.7° |
| NAJ | SAN | OAB | OAC | 120.4° | 124.6° |
| NAJ | SAN | OAB | CAL | 111.2° | 110.8° |
| NAJ | SAN | OAC | CAL | 110.3° | 110.8° |
| NAJ | SAN | CAL | NAI | 158.6° | 173.2° |
| NAJ | SAN | CAL | CAK | 21.9° | 6.9° |
| SAN | NAJ | CAH | HAH1 | 55.4° | 56.7° |
| SAN | NAJ | CAH | HAH2 | 174.8° | 176.8° |
| OAB | SAN | OAC | CAL | 127.4° | 124.6° |
| OAB | SAN | CAL | NAI | 85.5° | 73.9° |
| OAB | SAN | CAL | CAK | 94.0° | 105.9° |
| OAB | SAN | NAJ | HAJ1 | 176.9° | 103.8° |
| OAC | SAN | CAL | NAI | 46.1° | 60.3° |
| OAC | SAN | CAL | CAK | 134.5° | 119.8° |
| OAC | SAN | NAJ | HAJ1 | 49.6° | 30.4° |
| SAN | CAL | NAI | CAK | 179.4° | 179.8° |
| SAN | CAL | NAI | CAE | 179.7° | 179.1° |
| SAN | CAL | CAK | CAF | 179.9° | 178.6° |
| SAN | CAL | CAK | NAM | 0.8° | 3.4° |
| CAL | SAN | NAJ | HAJ1 | 67.2° | 143.4° |
| CAL | NAI | CAE | CAD | 0.3° | 0.2° |
| NAI | CAL | CAK | CAF | 0.4° | 1.2° |
| NAI | CAL | CAK | NAM | 178.7° | 176.7° |
| CAL | NAI | CAE | HAE1 | 179.7° | 179.8° |
| CAK | CAL | NAI | CAE | 0.2° | 0.7° |
| CAL | CAK | CAF | CAD | 0.1° | 0.8° |
| CAL | CAK | CAF | NAM | 179.1° | 178.1° |
| CAL | CAK | NAM | CAG | 179.2° | 158.1° |
| CAL | CAK | CAF | HAF1 | 179.9° | 179.1° |
| NAI | CAE | CAD | HAE1 | 180.0° | 179.9° |
| NAI | CAE | CAD | CAF | 0.6° | 0.6° |
| NAI | CAE | CAD | HAD1 | 179.4° | 179.5° |
| CAE | CAD | CAF | HAD1 | 180.0° | 179.9° |
| CAE | CAD | CAF | CAK | 0.4° | 0.1° |
| CAE | CAD | CAF | HAF1 | 179.6° | 180.0° |
| CAD | CAF | CAK | HAF1 | 180.0° | 179.9° |
| CAD | CAF | CAK | NAM | 179.0° | 177.3° |
| CAF | CAD | CAE | HAE1 | 179.4° | 179.5° |
| CAF | CAK | NAM | CAG | 1.8° | 24.0° |
| CAK | CAF | CAD | HAD1 | 179.6° | 180.0° |
| CAK | NAM | CAG | CAA | 72.7° | 65.7° |
| CAK | NAM | CAH | HAH1 | 80.8° | 61.0° |
| CAK | NAM | CAH | HAH2 | 159.8° | 178.9° |
| NAM | CAK | CAF | HAF1 | 1.0° | 2.8° |
| CAK | NAM | CAG | HAG1 | 47.4° | 174.3° |
| CAK | NAM | CAG | HAG2 | 167.2° | 54.4° |
| NAM | CAG | CAA | HAG1 | 120.0° | 120.0° |
| NAM | CAG | CAA | HAG2 | 120.0° | 120.0° |
| CAG | NAM | CAH | HAH1 | 94.4° | 67.8° |
| CAG | NAM | CAH | HAH2 | 24.9° | 52.3° |
| NAM | CAG | HAG1 | HAG2 | 119.8° | 120.0° |
| NAM | CAG | CAA | HAA1 | 180.0° | 60.0° |
| NAM | CAG | CAA | HAA2 | 60.0° | 60.0° |
| NAM | CAG | CAA | HAA3 | 60.0° | 180.0° |
| CAA | CAG | HAG1 | HAG2 | 119.8° | 120.0° |
| CAG | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAG | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAG | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAH1 | CAH | NAJ | HAJ1 | 175.7° | 123.4° |
| HAH2 | CAH | NAJ | HAJ1 | 65.0° | 3.3° |
| HAE1 | CAE | CAD | HAD1 | 0.6° | 0.4° |
| HAD1 | CAD | CAF | HAF1 | 0.4° | 0.1° |
| HAG1 | CAG | CAA | HAA1 | 60.0° | 180.0° |
| HAG1 | CAG | CAA | HAA2 | 180.0° | 60.0° |
| HAG1 | CAG | CAA | HAA3 | 60.0° | 60.0° |
| HAG2 | CAG | CAA | HAA1 | 59.9° | 60.0° |
| HAG2 | CAG | CAA | HAA2 | 60.1° | 180.0° |
| HAG2 | CAG | CAA | HAA3 | 179.9° | 60.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
