MCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| NAC | C2 | sing | 1.39Å | 1.31Å | |
| N3 | C4 | doub | 1.34Å | 1.32Å | Aromatic |
| SAO | C4 | sing | 1.76Å | 1.65Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | CAT | sing | 1.45Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.41Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.35Å | |
| CAA | OAM | sing | 1.43Å | 1.45Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | OAN | sing | 1.43Å | 1.47Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAB | sing | 0.97Å | 1.00Å | |
| CAE | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| SAO | CAG | sing | 1.75Å | 1.74Å | Aromatic |
| CAG | CAT | doub | 1.32Å | 1.37Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAP | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAR | CAI | sing | 1.51Å | 1.52Å | |
| CAJ | CAI | sing | 1.53Å | 1.54Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAT | CAJ | sing | 1.51Å | 1.54Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| OAM | CAP | sing | 1.36Å | 1.38Å | |
| CAU | OAN | sing | 1.36Å | 1.37Å | |
| CAU | CAR | sing | 1.39Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.0° | 121.1° |
| N1 | C2 | N3 | 120.8° | 122.0° |
| N1 | C2 | NAC | 120.2° | 119.0° |
| N1 | C6 | C5 | 118.8° | 119.1° |
| N1 | C6 | NAD | 118.0° | 120.4° |
| N3 | C2 | NAC | 119.0° | 119.0° |
| C2 | N3 | C4 | 120.4° | 121.0° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 120.0° |
| N3 | C4 | SAO | 130.0° | 131.2° |
| N3 | C4 | C5 | 121.5° | 119.2° |
| SAO | C4 | C5 | 108.4° | 109.6° |
| C4 | SAO | CAG | 96.6° | 92.2° |
| C4 | C5 | CAT | 113.6° | 112.0° |
| C4 | C5 | C6 | 116.6° | 117.6° |
| CAT | C5 | C6 | 129.8° | 130.4° |
| C5 | CAT | CAG | 113.3° | 114.8° |
| C5 | CAT | CAJ | 120.6° | 122.6° |
| C5 | C6 | NAD | 123.2° | 120.5° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.5° | 120.0° |
| OAM | CAA | HAA | 109.5° | 109.5° |
| OAM | CAA | HAAA | 109.5° | 109.5° |
| OAM | CAA | HAAB | 109.5° | 109.5° |
| CAA | OAM | CAP | 115.0° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAN | CAB | HAB | 109.5° | 109.5° |
| OAN | CAB | HABA | 109.5° | 109.5° |
| OAN | CAB | HABB | 109.4° | 109.5° |
| CAB | OAN | CAU | 115.3° | 117.0° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HNAC | NAC | HNAA | 109.4° | 120.1° |
| HNAD | NAD | HNAB | 109.4° | 120.0° |
| CAP | CAE | CAF | 119.4° | 120.0° |
| CAP | CAE | HAE | 120.3° | 120.0° |
| CAE | CAP | CAH | 118.8° | 120.0° |
| CAE | CAP | OAM | 121.2° | 120.0° |
| CAF | CAE | HAE | 120.3° | 120.0° |
| CAE | CAF | CAU | 121.4° | 120.0° |
| CAE | CAF | HAF | 119.3° | 120.0° |
| CAU | CAF | HAF | 119.3° | 120.0° |
| CAF | CAU | OAN | 121.2° | 120.0° |
| CAF | CAU | CAR | 120.1° | 120.0° |
| SAO | CAG | CAT | 108.0° | 111.4° |
| SAO | CAG | HAG | 126.0° | 124.3° |
| CAT | CAG | HAG | 126.0° | 124.3° |
| CAG | CAT | CAJ | 126.1° | 122.6° |
| CAP | CAH | CAR | 121.6° | 120.0° |
| CAP | CAH | HAH | 119.2° | 120.0° |
| CAH | CAP | OAM | 120.0° | 120.0° |
| CAR | CAH | HAH | 119.2° | 120.0° |
| CAH | CAR | CAI | 120.3° | 120.0° |
| CAH | CAR | CAU | 118.7° | 120.0° |
| CAR | CAI | CAJ | 114.0° | 109.5° |
| CAR | CAI | HAI | 108.0° | 109.5° |
| CAR | CAI | HAIA | 108.0° | 109.5° |
| CAI | CAR | CAU | 121.1° | 120.0° |
| CAJ | CAI | HAI | 108.0° | 109.4° |
| CAJ | CAI | HAIA | 108.0° | 109.5° |
| CAI | CAJ | CAT | 111.0° | 109.5° |
| CAI | CAJ | HAJ | 109.0° | 109.5° |
| CAI | CAJ | HAJA | 109.0° | 109.5° |
| HAI | CAI | HAIA | 111.0° | 109.5° |
| CAT | CAJ | HAJ | 109.0° | 109.5° |
| CAT | CAJ | HAJA | 109.0° | 109.4° |
| HAJ | CAJ | HAJA | 110.0° | 109.5° |
| OAN | CAU | CAR | 118.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 179.4° | 180.0° |
| N1 | C2 | N3 | C4 | 0.6° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | NAD | 179.0° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.7° | 0.0° |
| C6 | N1 | C2 | NAC | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 1.0° | 0.0° |
| N1 | C6 | C5 | CAT | 179.9° | 180.0° |
| N1 | C6 | C5 | NAD | 179.4° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 9.6° |
| N1 | C6 | NAD | HNAB | 120.0° | 170.4° |
| C2 | N3 | C4 | SAO | 178.7° | 180.0° |
| C2 | N3 | C4 | C5 | 2.2° | 0.0° |
| N3 | C2 | NAC | HNAC | 179.4° | 180.0° |
| N3 | C2 | NAC | HNAA | 59.4° | 0.0° |
| NAC | C2 | N3 | C4 | 178.8° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| N3 | C4 | SAO | C5 | 176.9° | 180.0° |
| N3 | C4 | C5 | CAT | 178.5° | 180.0° |
| N3 | C4 | C5 | C6 | 2.4° | 0.0° |
| N3 | C4 | SAO | CAG | 178.0° | 180.0° |
| SAO | C4 | C5 | CAT | 1.2° | 0.0° |
| SAO | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | SAO | CAG | CAT | 0.7° | 0.0° |
| C4 | SAO | CAG | HAG | 179.3° | 180.0° |
| C4 | C5 | CAT | C6 | 179.0° | 180.0° |
| C4 | C5 | C6 | NAD | 179.6° | 180.0° |
| C5 | C4 | SAO | CAG | 1.1° | 0.0° |
| C4 | C5 | CAT | CAG | 0.7° | 0.0° |
| C4 | C5 | CAT | CAJ | 179.0° | 180.0° |
| CAT | C5 | C6 | NAD | 0.6° | 0.0° |
| C5 | CAT | CAG | SAO | 0.1° | 0.0° |
| C5 | CAT | CAG | CAJ | 179.7° | 180.0° |
| C5 | CAT | CAG | HAG | 179.9° | 180.0° |
| C5 | CAT | CAJ | CAI | 174.9° | 82.4° |
| C5 | CAT | CAJ | HAJ | 65.1° | 37.6° |
| C5 | CAT | CAJ | HAJA | 54.9° | 157.6° |
| C5 | C6 | NAD | HNAD | 179.4° | 170.4° |
| C5 | C6 | NAD | HNAB | 59.4° | 9.5° |
| C6 | C5 | CAT | CAG | 179.8° | 180.0° |
| C6 | C5 | CAT | CAJ | 0.1° | 0.0° |
| C6 | NAD | HNAD | HNAB | 120.0° | 180.0° |
| OAM | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAM | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAM | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAM | CAP | CAE | 7.1° | 0.1° |
| CAA | OAM | CAP | CAH | 172.6° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAM | CAP | 180.0° | 180.0° |
| HAAA | CAA | OAM | CAP | 60.0° | 60.0° |
| HAAB | CAA | OAM | CAP | 60.0° | 60.1° |
| OAN | CAB | HAB | HABA | 120.0° | 120.0° |
| OAN | CAB | HAB | HABB | 120.0° | 120.1° |
| OAN | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | OAN | CAU | CAF | 11.1° | 0.1° |
| CAB | OAN | CAU | CAR | 169.9° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 119.9° |
| HAB | CAB | OAN | CAU | 180.0° | 180.0° |
| HABA | CAB | OAN | CAU | 60.0° | 60.0° |
| HABB | CAB | OAN | CAU | 60.0° | 59.9° |
| CAP | CAE | CAF | HAE | 180.0° | 179.7° |
| CAP | CAE | CAF | CAU | 0.9° | 0.0° |
| CAP | CAE | CAF | HAF | 179.1° | 180.0° |
| CAE | CAP | CAH | OAM | 179.8° | 179.9° |
| CAE | CAP | CAH | CAR | 0.0° | 0.0° |
| CAE | CAP | CAH | HAH | 180.0° | 180.0° |
| CAE | CAF | CAU | HAF | 180.0° | 179.9° |
| CAF | CAE | CAP | CAH | 0.4° | 0.0° |
| CAF | CAE | CAP | OAM | 179.8° | 180.0° |
| CAE | CAF | CAU | OAN | 179.9° | 180.0° |
| CAE | CAF | CAU | CAR | 0.9° | 0.1° |
| HAE | CAE | CAF | CAU | 179.1° | 179.7° |
| HAE | CAE | CAF | HAF | 0.9° | 0.3° |
| HAE | CAE | CAP | CAH | 179.6° | 179.7° |
| HAE | CAE | CAP | OAM | 0.2° | 0.3° |
| CAF | CAU | CAR | CAH | 0.4° | 0.1° |
| CAF | CAU | CAR | CAI | 179.5° | 179.9° |
| CAF | CAU | OAN | CAR | 179.0° | 179.9° |
| HAF | CAF | CAU | OAN | 0.1° | 0.1° |
| HAF | CAF | CAU | CAR | 179.1° | 180.0° |
| SAO | CAG | CAT | HAG | 180.0° | 179.9° |
| SAO | CAG | CAT | CAJ | 179.8° | 180.0° |
| CAG | CAT | CAJ | CAI | 4.8° | 97.6° |
| CAG | CAT | CAJ | HAJ | 115.2° | 142.4° |
| CAG | CAT | CAJ | HAJA | 124.8° | 22.4° |
| HAG | CAG | CAT | CAJ | 0.2° | 0.1° |
| CAP | CAH | CAR | HAH | 180.0° | 180.0° |
| CAP | CAH | CAR | CAI | 179.9° | 180.0° |
| CAP | CAH | CAR | CAU | 0.0° | 0.0° |
| CAH | CAR | CAI | CAU | 179.9° | 180.0° |
| CAH | CAR | CAI | CAJ | 43.4° | 95.0° |
| CAH | CAR | CAI | HAI | 76.6° | 145.0° |
| CAH | CAR | CAI | HAIA | 163.4° | 25.0° |
| CAR | CAH | CAP | OAM | 179.7° | 180.0° |
| CAH | CAR | CAU | OAN | 179.5° | 180.0° |
| HAH | CAH | CAR | CAI | 0.1° | 0.0° |
| HAH | CAH | CAP | OAM | 0.2° | 0.0° |
| HAH | CAH | CAR | CAU | 180.0° | 180.0° |
| CAR | CAI | CAJ | HAI | 120.0° | 120.0° |
| CAR | CAI | CAJ | HAIA | 120.0° | 120.0° |
| CAR | CAI | HAI | HAIA | 118.1° | 120.0° |
| CAR | CAI | CAJ | CAT | 75.3° | 180.0° |
| CAR | CAI | CAJ | HAJ | 44.7° | 60.0° |
| CAR | CAI | CAJ | HAJA | 164.7° | 60.1° |
| CAI | CAR | CAU | OAN | 0.5° | 0.0° |
| CAJ | CAI | HAI | HAIA | 118.1° | 120.0° |
| CAI | CAJ | CAT | HAJ | 120.0° | 120.0° |
| CAI | CAJ | CAT | HAJA | 120.0° | 120.0° |
| CAI | CAJ | HAJ | HAJA | 119.4° | 120.0° |
| CAJ | CAI | CAR | CAU | 136.7° | 85.0° |
| HAI | CAI | CAJ | CAT | 164.7° | 60.0° |
| HAI | CAI | CAJ | HAJ | 75.2° | 60.0° |
| HAI | CAI | CAJ | HAJA | 44.7° | 180.0° |
| HAI | CAI | CAR | CAU | 103.3° | 35.0° |
| HAIA | CAI | CAJ | CAT | 44.7° | 60.0° |
| HAIA | CAI | CAJ | HAJ | 164.7° | NaN° |
| HAIA | CAI | CAJ | HAJA | 75.3° | 60.0° |
| HAIA | CAI | CAR | CAU | 16.7° | 155.0° |
| CAT | CAJ | HAJ | HAJA | 119.4° | 120.0° |
