YM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | NAM | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | CAQ | sing | 1.47Å | 1.40Å | Aromatic |
| C6 | NAU | sing | 1.38Å | 1.39Å | |
| CAF | NAA | sing | 1.47Å | 1.47Å | |
| NAA | HNAA | sing | 1.01Å | 1.00Å | |
| NAA | HNAB | sing | 1.01Å | 1.00Å | |
| NAJ | CAB | sing | 1.32Å | 1.32Å | Aromatic |
| CAD | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAQ | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAP | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | NAJ | doub | 1.32Å | 1.32Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAT | CAF | sing | 1.53Å | 1.54Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAH | CAG | sing | 1.53Å | 1.52Å | |
| OAN | CAG | sing | 1.43Å | 1.43Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| NAU | CAH | sing | 1.47Å | 1.47Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| NAU | CAI | sing | 1.47Å | 1.47Å | |
| CAI | CAT | sing | 1.53Å | 1.53Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| NAM | CAP | sing | 1.38Å | 1.33Å | Aromatic |
| CAT | OAN | sing | 1.43Å | 1.46Å | |
| CAP | CAQ | doub | 1.41Å | 1.39Å | Aromatic |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| NAM | HNAM | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.0° | 120.9° |
| N1 | C2 | N3 | 120.7° | 122.5° |
| N1 | C2 | H2 | 119.7° | 118.7° |
| N1 | C6 | C5 | 118.6° | 118.5° |
| N1 | C6 | NAU | 115.5° | 120.7° |
| N3 | C2 | H2 | 119.7° | 118.8° |
| C2 | N3 | C4 | 120.9° | 120.9° |
| N3 | C4 | NAM | 131.2° | 133.1° |
| N3 | C4 | C5 | 120.1° | 118.4° |
| NAM | C4 | C5 | 108.8° | 108.4° |
| C4 | NAM | CAP | 110.3° | 110.4° |
| C4 | NAM | HNAM | 124.9° | 124.8° |
| C4 | C5 | C6 | 117.4° | 118.6° |
| C4 | C5 | CAQ | 105.7° | 106.6° |
| C6 | C5 | CAQ | 136.3° | 134.8° |
| C5 | C6 | NAU | 125.0° | 120.7° |
| C5 | CAQ | CAD | 135.2° | 134.9° |
| C5 | CAQ | CAP | 107.1° | 106.3° |
| C6 | NAU | CAH | 121.8° | 111.0° |
| C6 | NAU | CAI | 120.8° | 111.1° |
| CAF | NAA | HNAA | 109.5° | 110.9° |
| CAF | NAA | HNAB | 109.5° | 111.0° |
| NAA | CAF | CAT | 111.1° | 109.5° |
| NAA | CAF | HAF | 109.1° | 109.5° |
| NAA | CAF | HAFA | 109.0° | 109.5° |
| HNAA | NAA | HNAB | 109.5° | 111.0° |
| NAJ | CAB | CAD | 121.1° | 121.0° |
| NAJ | CAB | HAB | 119.5° | 119.5° |
| CAB | NAJ | CAE | 121.1° | 122.4° |
| CAD | CAB | HAB | 119.5° | 119.5° |
| CAB | CAD | CAQ | 119.4° | 118.7° |
| CAB | CAD | HAD | 120.3° | 120.6° |
| CAQ | CAD | HAD | 120.3° | 120.7° |
| CAD | CAQ | CAP | 117.6° | 118.8° |
| CAP | CAE | NAJ | 120.7° | 120.6° |
| CAP | CAE | HAE | 119.6° | 119.6° |
| CAE | CAP | NAM | 131.8° | 133.3° |
| CAE | CAP | CAQ | 120.1° | 118.5° |
| NAJ | CAE | HAE | 119.6° | 119.8° |
| CAT | CAF | HAF | 109.0° | 109.4° |
| CAT | CAF | HAFA | 109.1° | 109.5° |
| CAF | CAT | CAI | 110.5° | 109.5° |
| CAF | CAT | OAN | 104.5° | 109.5° |
| CAF | CAT | HAT | 109.0° | 109.5° |
| HAF | CAF | HAFA | 109.5° | 109.5° |
| CAH | CAG | OAN | 109.8° | 109.3° |
| CAH | CAG | HAG | 109.4° | 109.5° |
| CAH | CAG | HAGA | 109.4° | 109.5° |
| CAG | CAH | NAU | 110.4° | 109.3° |
| CAG | CAH | HAH | 109.2° | 109.5° |
| CAG | CAH | HAHA | 109.2° | 109.5° |
| OAN | CAG | HAG | 109.4° | 109.5° |
| OAN | CAG | HAGA | 109.4° | 109.5° |
| CAG | OAN | CAT | 108.2° | 113.7° |
| HAG | CAG | HAGA | 109.5° | 109.5° |
| NAU | CAH | HAH | 109.3° | 109.5° |
| NAU | CAH | HAHA | 109.2° | 109.6° |
| CAH | NAU | CAI | 112.0° | 110.7° |
| HAH | CAH | HAHA | 109.5° | 109.5° |
| NAU | CAI | CAT | 107.0° | 109.3° |
| NAU | CAI | HAI | 110.1° | 109.5° |
| NAU | CAI | HAIA | 110.1° | 109.6° |
| CAT | CAI | HAI | 110.1° | 109.5° |
| CAT | CAI | HAIA | 110.1° | 109.5° |
| CAI | CAT | OAN | 113.5° | 109.3° |
| CAI | CAT | HAT | 109.1° | 109.5° |
| HAI | CAI | HAIA | 109.5° | 109.5° |
| NAM | CAP | CAQ | 108.0° | 108.2° |
| CAP | NAM | HNAM | 124.9° | 124.8° |
| OAN | CAT | HAT | 110.1° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C6 | C5 | 6.5° | 0.0° |
| C2 | N1 | C6 | NAU | 176.0° | 180.0° |
| C6 | N1 | C2 | N3 | 2.2° | 0.0° |
| C6 | N1 | C2 | H2 | 177.8° | 180.0° |
| N1 | C6 | C5 | C4 | 8.1° | 0.0° |
| N1 | C6 | C5 | NAU | 168.4° | 179.9° |
| N1 | C6 | C5 | CAQ | 178.0° | 180.0° |
| N1 | C6 | NAU | CAH | 140.5° | 64.2° |
| N1 | C6 | NAU | CAI | 11.5° | 59.4° |
| C2 | N3 | C4 | NAM | 179.6° | 180.0° |
| C2 | N3 | C4 | C5 | 1.4° | 0.0° |
| H2 | C2 | N3 | C4 | 179.5° | 180.0° |
| N3 | C4 | NAM | C5 | 179.1° | 179.9° |
| N3 | C4 | C5 | C6 | 5.7° | 0.0° |
| N3 | C4 | C5 | CAQ | 178.4° | 180.0° |
| N3 | C4 | NAM | CAP | 179.7° | 179.9° |
| N3 | C4 | NAM | HNAM | 0.3° | 0.1° |
| NAM | C4 | C5 | C6 | 175.1° | 179.9° |
| NAM | C4 | C5 | CAQ | 2.4° | 0.0° |
| C4 | NAM | CAP | CAE | 179.5° | 179.9° |
| C4 | NAM | CAP | HNAM | 180.0° | 180.0° |
| C4 | NAM | CAP | CAQ | 0.6° | 0.0° |
| C4 | C5 | C6 | CAQ | 169.9° | 180.0° |
| C4 | C5 | C6 | NAU | 176.5° | 180.0° |
| C4 | C5 | CAQ | CAD | 179.5° | 180.0° |
| C5 | C4 | NAM | CAP | 1.2° | 0.0° |
| C4 | C5 | CAQ | CAP | 2.7° | 0.0° |
| C5 | C4 | NAM | HNAM | 178.8° | 180.0° |
| C6 | C5 | CAQ | CAD | 8.9° | 0.0° |
| C5 | C6 | NAU | CAH | 28.2° | 115.7° |
| C5 | C6 | NAU | CAI | 179.7° | 120.6° |
| C6 | C5 | CAQ | CAP | 173.4° | 179.9° |
| CAQ | C5 | C6 | NAU | 13.6° | 0.1° |
| C5 | CAQ | CAD | CAB | 177.9° | 180.0° |
| C5 | CAQ | CAD | CAP | 177.6° | 179.9° |
| C5 | CAQ | CAD | HAD | 2.0° | 0.0° |
| C5 | CAQ | CAP | CAE | 178.9° | 180.0° |
| C5 | CAQ | CAP | NAM | 2.0° | 0.0° |
| C6 | NAU | CAH | CAG | 148.2° | 177.6° |
| C6 | NAU | CAH | CAI | 154.2° | 123.8° |
| C6 | NAU | CAH | HAH | 91.7° | 62.5° |
| C6 | NAU | CAH | HAHA | 28.0° | 57.6° |
| C6 | NAU | CAI | CAT | 151.2° | 177.6° |
| C6 | NAU | CAI | HAI | 89.2° | 57.7° |
| C6 | NAU | CAI | HAIA | 31.6° | 62.4° |
| CAF | NAA | HNAA | HNAB | 120.0° | 124.0° |
| NAA | CAF | CAT | HAF | 120.2° | 120.0° |
| NAA | CAF | CAT | HAFA | 120.3° | 120.1° |
| NAA | CAF | HAF | HAFA | 119.2° | 120.1° |
| NAA | CAF | CAT | CAI | 178.5° | 175.0° |
| NAA | CAF | CAT | OAN | 59.1° | 65.2° |
| NAA | CAF | CAT | HAT | 58.6° | 55.0° |
| HNAA | NAA | CAF | CAT | 180.0° | 180.0° |
| HNAA | NAA | CAF | HAF | 59.8° | 60.1° |
| HNAA | NAA | CAF | HAFA | 59.7° | 60.0° |
| HNAB | NAA | CAF | CAT | 60.0° | 56.0° |
| HNAB | NAA | CAF | HAF | 60.3° | 63.9° |
| HNAB | NAA | CAF | HAFA | 179.8° | 176.0° |
| NAJ | CAB | CAD | HAB | 180.0° | 180.0° |
| NAJ | CAB | CAD | CAQ | 0.3° | 0.0° |
| NAJ | CAB | CAD | HAD | 179.8° | 180.0° |
| CAB | NAJ | CAE | CAP | 0.1° | 0.0° |
| CAB | NAJ | CAE | HAE | 179.9° | 180.0° |
| CAB | CAD | CAQ | HAD | 180.0° | 180.0° |
| CAD | CAB | NAJ | CAE | 0.5° | 0.0° |
| CAB | CAD | CAQ | CAP | 0.3° | 0.1° |
| HAB | CAB | CAD | CAQ | 179.7° | 180.0° |
| HAB | CAB | CAD | HAD | 0.2° | 0.0° |
| HAB | CAB | NAJ | CAE | 179.5° | 180.0° |
| CAD | CAQ | CAP | CAE | 0.7° | 0.1° |
| CAD | CAQ | CAP | NAM | 179.7° | 180.0° |
| HAD | CAD | CAQ | CAP | 179.7° | 179.9° |
| CAP | CAE | NAJ | HAE | 180.0° | 180.0° |
| CAE | CAP | NAM | CAQ | 178.9° | 179.9° |
| CAE | CAP | NAM | HNAM | 0.5° | 0.0° |
| NAJ | CAE | CAP | NAM | 179.3° | 180.0° |
| NAJ | CAE | CAP | CAQ | 0.5° | 0.0° |
| HAE | CAE | CAP | NAM | 0.7° | 0.0° |
| HAE | CAE | CAP | CAQ | 179.5° | 179.9° |
| CAT | CAF | HAF | HAFA | 119.3° | 119.9° |
| CAF | CAT | OAN | CAG | 59.5° | 61.3° |
| CAF | CAT | CAI | NAU | 60.0° | 63.1° |
| CAF | CAT | CAI | OAN | 117.0° | 120.0° |
| CAF | CAT | CAI | HAT | 119.8° | 120.1° |
| CAF | CAT | CAI | HAI | 179.6° | 56.8° |
| CAF | CAT | CAI | HAIA | 59.6° | 176.9° |
| CAF | CAT | OAN | HAT | 116.9° | 120.1° |
| HAF | CAF | CAT | CAI | 61.3° | 65.0° |
| HAF | CAF | CAT | OAN | 61.1° | 54.8° |
| HAF | CAF | CAT | HAT | 178.9° | 174.9° |
| HAFA | CAF | CAT | CAI | 58.2° | 54.9° |
| HAFA | CAF | CAT | OAN | 179.4° | 174.8° |
| HAFA | CAF | CAT | HAT | 61.6° | 65.1° |
| CAH | CAG | OAN | HAG | 120.0° | 119.9° |
| CAH | CAG | OAN | HAGA | 120.1° | 120.0° |
| CAH | CAG | HAG | HAGA | 119.9° | 120.1° |
| CAG | CAH | NAU | HAH | 120.1° | 119.9° |
| CAG | CAH | NAU | HAHA | 120.1° | 120.0° |
| CAG | CAH | HAH | HAHA | 119.5° | 120.1° |
| CAG | CAH | NAU | CAI | 57.6° | 58.6° |
| CAH | CAG | OAN | CAT | 60.1° | 58.7° |
| OAN | CAG | HAG | HAGA | 119.8° | 120.1° |
| OAN | CAG | CAH | NAU | 59.7° | 56.8° |
| OAN | CAG | CAH | HAH | 60.5° | 63.1° |
| OAN | CAG | CAH | HAHA | 179.8° | 176.9° |
| CAG | OAN | CAT | CAI | 60.9° | 58.7° |
| CAG | OAN | CAT | HAT | 176.5° | 178.6° |
| HAG | CAG | CAH | NAU | 60.4° | 63.1° |
| HAG | CAG | CAH | HAH | 179.5° | 177.0° |
| HAG | CAG | CAH | HAHA | 59.8° | 56.9° |
| HAG | CAG | OAN | CAT | 60.0° | 61.2° |
| HAGA | CAG | CAH | NAU | 179.7° | 176.9° |
| HAGA | CAG | CAH | HAH | 59.6° | 56.9° |
| HAGA | CAG | CAH | HAHA | 60.1° | 63.1° |
| HAGA | CAG | OAN | CAT | 179.9° | 178.7° |
| NAU | CAH | HAH | HAHA | 119.6° | 120.2° |
| CAH | NAU | CAI | CAT | 54.3° | 58.6° |
| CAH | NAU | CAI | HAI | 65.3° | 178.5° |
| CAH | NAU | CAI | HAIA | 173.9° | 61.4° |
| HAH | CAH | NAU | CAI | 62.5° | 61.4° |
| HAHA | CAH | NAU | CAI | 177.7° | 178.5° |
| NAU | CAI | CAT | HAI | 119.6° | 119.9° |
| NAU | CAI | CAT | HAIA | 119.6° | 120.0° |
| NAU | CAI | HAI | HAIA | 121.2° | 120.2° |
| NAU | CAI | CAT | OAN | 57.0° | 56.9° |
| NAU | CAI | CAT | HAT | 179.8° | 176.8° |
| CAT | CAI | HAI | HAIA | 121.1° | 120.1° |
| CAI | CAT | OAN | HAT | 122.6° | 119.9° |
| HAI | CAI | CAT | OAN | 62.6° | 176.8° |
| HAI | CAI | CAT | HAT | 60.6° | 63.3° |
| HAIA | CAI | CAT | OAN | 176.6° | 63.1° |
| HAIA | CAI | CAT | HAT | 60.2° | 56.8° |
| CAQ | CAP | NAM | HNAM | 179.4° | 180.0° |
