M2N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAR | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAH | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAR | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | CAU | sing | 1.48Å | 1.38Å | |
| CAU | C5 | sing | 1.47Å | 1.39Å | Aromatic |
| CAU | CAT | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | NAB | sing | 1.38Å | 1.35Å | |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | NAA | sing | 1.38Å | 1.34Å | |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | NAO | sing | 1.37Å | 1.33Å | Aromatic |
| NAO | CAT | sing | 1.38Å | 1.34Å | Aromatic |
| CAT | CAQ | sing | 1.48Å | 1.39Å | |
| CAQ | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAJ | doub | 1.40Å | 1.41Å | Aromatic |
| CAI | CAE | doub | 1.38Å | 1.42Å | Aromatic |
| CAE | CAC | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å | |
| NAO | HAO | sing | 0.97Å | 1.00Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAK | CAR | 123.0° | 119.9° |
| CAK | CAG | CAD | 119.9° | 120.1° |
| CAG | CAK | HAK | 118.5° | 120.1° |
| CAK | CAG | HAG | 120.1° | 119.9° |
| CAK | CAR | CAL | 115.5° | 119.7° |
| CAK | CAR | CAU | 120.1° | 120.2° |
| CAR | CAK | HAK | 118.5° | 120.0° |
| CAG | CAD | CAH | 118.9° | 120.3° |
| CAD | CAG | HAG | 120.1° | 120.0° |
| CAG | CAD | HAD | 120.6° | 119.8° |
| CAD | CAH | CAL | 120.3° | 120.1° |
| CAH | CAD | HAD | 120.5° | 119.9° |
| CAD | CAH | HAH | 119.8° | 119.9° |
| CAH | CAL | CAR | 122.4° | 119.9° |
| CAL | CAH | HAH | 119.9° | 120.0° |
| CAH | CAL | HAL | 118.8° | 120.1° |
| CAL | CAR | CAU | 124.3° | 120.2° |
| CAR | CAL | HAL | 118.8° | 120.0° |
| CAR | CAU | C5 | 130.6° | 126.8° |
| CAR | CAU | CAT | 121.8° | 126.8° |
| C5 | CAU | CAT | 107.6° | 106.3° |
| CAU | C5 | C6 | 137.8° | 134.6° |
| CAU | C5 | C4 | 106.0° | 106.5° |
| CAU | CAT | NAO | 107.6° | 109.0° |
| CAU | CAT | CAQ | 132.3° | 125.5° |
| C6 | C5 | C4 | 116.1° | 118.9° |
| C5 | C6 | NAB | 119.6° | 120.7° |
| C5 | C6 | N1 | 122.5° | 118.5° |
| C5 | C4 | N3 | 122.9° | 118.5° |
| C5 | C4 | NAO | 108.9° | 107.9° |
| NAB | C6 | N1 | 117.9° | 120.8° |
| C6 | NAB | HAB1 | 109.5° | 120.0° |
| C6 | NAB | HAB2 | 109.5° | 120.0° |
| C6 | N1 | C2 | 119.6° | 120.9° |
| N1 | C2 | NAA | 120.8° | 118.7° |
| N1 | C2 | N3 | 119.2° | 122.5° |
| NAA | C2 | N3 | 120.1° | 118.8° |
| C2 | NAA | HAA1 | 109.5° | 120.0° |
| C2 | NAA | HAA2 | 109.4° | 120.0° |
| C2 | N3 | C4 | 119.7° | 120.7° |
| N3 | C4 | NAO | 128.2° | 133.6° |
| C4 | NAO | CAT | 109.8° | 110.2° |
| C4 | NAO | HAO | 125.1° | 124.9° |
| NAO | CAT | CAQ | 119.9° | 125.5° |
| CAT | NAO | HAO | 125.1° | 124.9° |
| CAT | CAQ | CAI | 127.1° | 120.2° |
| CAT | CAQ | CAJ | 118.9° | 120.2° |
| CAI | CAQ | CAJ | 113.9° | 119.7° |
| CAQ | CAI | CAE | 123.2° | 119.8° |
| CAQ | CAI | HAI | 118.4° | 120.1° |
| CAQ | CAJ | CAF | 123.8° | 119.9° |
| CAQ | CAJ | HAJ | 118.1° | 120.1° |
| CAI | CAE | CAC | 121.1° | 120.2° |
| CAE | CAI | HAI | 118.4° | 120.1° |
| CAI | CAE | HAE | 119.4° | 119.9° |
| CAE | CAC | CAF | 117.1° | 120.3° |
| CAC | CAE | HAE | 119.4° | 119.9° |
| CAE | CAC | HAC | 121.5° | 119.9° |
| CAC | CAF | CAJ | 120.8° | 120.1° |
| CAF | CAC | HAC | 121.5° | 119.8° |
| CAC | CAF | HAF | 119.6° | 119.9° |
| CAF | CAJ | HAJ | 118.1° | 120.0° |
| CAJ | CAF | HAF | 119.6° | 120.0° |
| HAB1 | NAB | HAB2 | 109.5° | 120.0° |
| HAA1 | NAA | HAA2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAK | CAR | HAK | 180.0° | 179.7° |
| CAK | CAG | CAD | HAG | 180.0° | 179.9° |
| CAK | CAG | CAD | CAH | 0.3° | 0.0° |
| CAG | CAK | CAR | CAL | 1.1° | 0.0° |
| CAG | CAK | CAR | CAU | 176.8° | 179.9° |
| CAK | CAG | CAD | HAD | 179.7° | 179.9° |
| CAR | CAK | CAG | CAD | 0.1° | 0.0° |
| CAK | CAR | CAL | CAH | 2.1° | 0.1° |
| CAK | CAR | CAL | CAU | 175.5° | 179.9° |
| CAK | CAR | CAU | C5 | 134.3° | 112.5° |
| CAK | CAR | CAU | CAT | 48.0° | 67.7° |
| CAR | CAK | CAG | HAG | 180.0° | 180.0° |
| CAK | CAR | CAL | HAL | 177.9° | 180.0° |
| CAG | CAD | CAH | HAD | 180.0° | 180.0° |
| CAG | CAD | CAH | CAL | 0.6° | 0.0° |
| CAD | CAG | CAK | HAK | 180.0° | 179.7° |
| CAG | CAD | CAH | HAH | 179.3° | 179.9° |
| CAD | CAH | CAL | HAH | 180.0° | 179.9° |
| CAD | CAH | CAL | CAR | 1.9° | 0.1° |
| CAH | CAD | CAG | HAG | 179.7° | 180.0° |
| CAD | CAH | CAL | HAL | 178.1° | 180.0° |
| CAH | CAL | CAR | HAL | 180.0° | 180.0° |
| CAH | CAL | CAR | CAU | 177.6° | 180.0° |
| CAL | CAH | CAD | HAD | 179.3° | 180.0° |
| CAL | CAR | CAU | C5 | 50.5° | 67.6° |
| CAL | CAR | CAU | CAT | 127.2° | 112.2° |
| CAL | CAR | CAK | HAK | 178.9° | 179.7° |
| CAR | CAL | CAH | HAH | 178.1° | 180.0° |
| CAR | CAU | C5 | CAT | 177.9° | 179.8° |
| CAR | CAU | C5 | C6 | 2.6° | 0.1° |
| CAR | CAU | C5 | C4 | 179.4° | 180.0° |
| CAR | CAU | CAT | NAO | 179.7° | 179.8° |
| CAR | CAU | CAT | CAQ | 4.8° | 0.1° |
| CAU | CAR | CAK | HAK | 3.2° | 0.3° |
| CAU | CAR | CAL | HAL | 2.4° | 0.0° |
| CAU | C5 | C6 | C4 | 177.8° | 180.0° |
| CAU | C5 | C6 | NAB | 3.8° | 0.0° |
| CAU | C5 | C6 | N1 | 178.3° | 180.0° |
| CAU | C5 | C4 | N3 | 178.3° | 180.0° |
| CAU | C5 | C4 | NAO | 0.9° | 0.0° |
| C5 | CAU | CAT | NAO | 1.5° | 0.4° |
| C5 | CAU | CAT | CAQ | 177.0° | 179.7° |
| CAT | CAU | C5 | C6 | 179.5° | 179.7° |
| CAT | CAU | C5 | C4 | 1.5° | 0.2° |
| CAU | CAT | NAO | C4 | 1.0° | 0.4° |
| CAU | CAT | NAO | CAQ | 176.2° | 179.9° |
| CAU | CAT | CAQ | CAI | 33.2° | 133.1° |
| CAU | CAT | CAQ | CAJ | 142.7° | 47.1° |
| CAU | CAT | NAO | HAO | 179.0° | 179.8° |
| C5 | C6 | NAB | N1 | 178.0° | 180.0° |
| C5 | C6 | N1 | C2 | 1.2° | 0.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C6 | C5 | C4 | NAO | 179.4° | 180.0° |
| C5 | C6 | NAB | HAB1 | 178.0° | 0.0° |
| C5 | C6 | NAB | HAB2 | 61.9° | 180.0° |
| C4 | C5 | C6 | NAB | 178.4° | 180.0° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N3 | NAO | 179.0° | 180.0° |
| C5 | C4 | NAO | CAT | 0.0° | 0.3° |
| C5 | C4 | NAO | HAO | 180.0° | 180.0° |
| NAB | C6 | N1 | C2 | 179.2° | 180.0° |
| C6 | NAB | HAB1 | HAB2 | 120.0° | 180.0° |
| C6 | N1 | C2 | NAA | 178.7° | 180.0° |
| C6 | N1 | C2 | N3 | 1.3° | 0.1° |
| N1 | C6 | NAB | HAB1 | 0.0° | 180.0° |
| N1 | C6 | NAB | HAB2 | 120.0° | 0.0° |
| N1 | C2 | NAA | N3 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.7° | 0.0° |
| N1 | C2 | NAA | HAA1 | 0.0° | 0.0° |
| N1 | C2 | NAA | HAA2 | 120.0° | 179.9° |
| NAA | C2 | N3 | C4 | 179.3° | 180.0° |
| C2 | NAA | HAA1 | HAA2 | 120.0° | 179.9° |
| C2 | N3 | C4 | NAO | 179.1° | 180.0° |
| N3 | C2 | NAA | HAA1 | 180.0° | 180.0° |
| N3 | C2 | NAA | HAA2 | 60.0° | 0.0° |
| N3 | C4 | NAO | CAT | 179.2° | 179.7° |
| N3 | C4 | NAO | HAO | 0.8° | 0.0° |
| C4 | NAO | CAT | HAO | 180.0° | 179.7° |
| C4 | NAO | CAT | CAQ | 177.1° | 179.7° |
| NAO | CAT | CAQ | CAI | 151.7° | 46.7° |
| NAO | CAT | CAQ | CAJ | 32.4° | 133.1° |
| CAT | CAQ | CAI | CAJ | 176.1° | 179.8° |
| CAT | CAQ | CAI | CAE | 177.9° | 180.0° |
| CAT | CAQ | CAJ | CAF | 179.2° | 179.7° |
| CAQ | CAT | NAO | HAO | 2.9° | 0.0° |
| CAT | CAQ | CAI | HAI | 2.1° | 0.0° |
| CAT | CAQ | CAJ | HAJ | 0.8° | 0.0° |
| CAQ | CAI | CAE | HAI | 180.0° | 180.0° |
| CAQ | CAI | CAE | CAC | 1.0° | 0.0° |
| CAI | CAQ | CAJ | CAF | 2.7° | 0.5° |
| CAI | CAQ | CAJ | HAJ | 177.3° | 179.8° |
| CAQ | CAI | CAE | HAE | 179.0° | 180.0° |
| CAJ | CAQ | CAI | CAE | 1.8° | 0.2° |
| CAQ | CAJ | CAF | CAC | 2.9° | 0.5° |
| CAQ | CAJ | CAF | HAJ | 180.0° | 179.8° |
| CAJ | CAQ | CAI | HAI | 178.2° | 179.8° |
| CAQ | CAJ | CAF | HAF | 177.1° | 179.7° |
| CAI | CAE | CAC | HAE | 180.0° | 180.0° |
| CAI | CAE | CAC | CAF | 0.9° | 0.0° |
| CAI | CAE | CAC | HAC | 179.1° | 180.0° |
| CAE | CAC | CAF | HAC | 180.0° | 180.0° |
| CAE | CAC | CAF | CAJ | 1.8° | 0.3° |
| CAC | CAE | CAI | HAI | 179.0° | 180.0° |
| CAE | CAC | CAF | HAF | 178.2° | 180.0° |
| CAC | CAF | CAJ | HAF | 180.0° | 179.8° |
| CAC | CAF | CAJ | HAJ | 177.1° | 179.7° |
| CAF | CAC | CAE | HAE | 179.1° | 180.0° |
| CAJ | CAF | CAC | HAC | 178.2° | 179.8° |
| HAK | CAK | CAG | HAG | 0.0° | 0.3° |
| HAG | CAG | CAD | HAD | 0.3° | 0.0° |
| HAD | CAD | CAH | HAH | 0.7° | 0.1° |
| HAH | CAH | CAL | HAL | 2.0° | 0.0° |
| HAI | CAI | CAE | HAE | 1.0° | 0.0° |
| HAJ | CAJ | CAF | HAF | 2.9° | 0.0° |
| HAE | CAE | CAC | HAC | 0.9° | 0.0° |
| HAC | CAC | CAF | HAF | 1.8° | 0.0° |
