D2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | NAB | sing | 1.38Å | 1.33Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | OAO | sing | 1.34Å | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | CAR | sing | 1.47Å | 1.40Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.36Å | |
| CAA | OAN | sing | 1.43Å | 1.48Å | |
| CAD | CAP | doub | 1.34Å | 1.41Å | |
| CAD | CAR | sing | 1.47Å | 1.45Å | |
| CAE | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAT | doub | 1.38Å | 1.43Å | Aromatic |
| CAH | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | OAO | sing | 1.34Å | 1.44Å | Aromatic |
| CAI | CAR | doub | 1.36Å | 1.38Å | Aromatic |
| CAJ | CAK | sing | 1.53Å | 1.55Å | |
| CAJ | CAX | sing | 1.53Å | 1.52Å | |
| CAK | CAX | sing | 1.53Å | 1.53Å | |
| OAN | CAT | sing | 1.36Å | 1.39Å | |
| CAP | CAU | sing | 1.47Å | 1.46Å | |
| CAP | CAX | sing | 1.51Å | 1.53Å | |
| CAT | CAU | sing | 1.40Å | 1.42Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAD | sing | 0.97Å | 1.00Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.5° | 120.8° |
| N1 | C2 | N3 | 122.4° | 122.5° |
| N1 | C2 | NAB | 118.1° | 118.7° |
| N1 | C6 | C5 | 117.4° | 118.4° |
| N1 | C6 | NAC | 118.0° | 120.8° |
| N3 | C2 | NAB | 119.2° | 118.8° |
| C2 | N3 | C4 | 118.7° | 120.7° |
| C2 | NAB | HNAB | 109.5° | 120.0° |
| C2 | NAB | HNAA | 109.5° | 120.0° |
| N3 | C4 | C5 | 122.9° | 118.5° |
| N3 | C4 | OAO | 125.9° | 133.9° |
| C5 | C4 | OAO | 111.1° | 107.6° |
| C4 | C5 | C6 | 116.6° | 119.1° |
| C4 | C5 | CAR | 106.7° | 105.6° |
| C4 | OAO | CAI | 106.7° | 111.3° |
| C6 | C5 | CAR | 136.6° | 135.3° |
| C5 | C6 | NAC | 124.6° | 120.8° |
| C5 | CAR | CAD | 123.4° | 127.1° |
| C5 | CAR | CAI | 107.4° | 105.7° |
| C6 | NAC | HNAC | 109.5° | 120.0° |
| C6 | NAC | HNAD | 109.4° | 120.0° |
| CAA | OAN | CAT | 115.0° | 117.0° |
| OAN | CAA | HAA | 109.5° | 109.4° |
| OAN | CAA | HAAA | 109.5° | 109.5° |
| OAN | CAA | HAAB | 109.5° | 109.4° |
| CAP | CAD | CAR | 128.0° | 120.0° |
| CAD | CAP | CAU | 122.7° | 120.0° |
| CAD | CAP | CAX | 117.1° | 119.9° |
| CAP | CAD | HAD | 116.0° | 119.9° |
| CAD | CAR | CAI | 128.7° | 127.2° |
| CAR | CAD | HAD | 116.0° | 120.1° |
| CAF | CAE | CAG | 121.9° | 120.4° |
| CAE | CAF | CAH | 122.2° | 120.3° |
| CAF | CAE | HAE | 119.1° | 119.8° |
| CAE | CAF | HAF | 118.9° | 119.9° |
| CAE | CAG | CAT | 116.3° | 120.1° |
| CAG | CAE | HAE | 119.1° | 119.8° |
| CAE | CAG | HAG | 121.9° | 119.9° |
| CAF | CAH | CAU | 116.9° | 119.9° |
| CAH | CAF | HAF | 118.9° | 119.8° |
| CAF | CAH | HAH | 121.6° | 120.1° |
| CAG | CAT | OAN | 121.6° | 120.2° |
| CAG | CAT | CAU | 121.1° | 119.7° |
| CAT | CAG | HAG | 121.9° | 120.0° |
| CAH | CAU | CAP | 116.7° | 120.2° |
| CAH | CAU | CAT | 121.7° | 119.6° |
| CAU | CAH | HAH | 121.6° | 120.0° |
| OAO | CAI | CAR | 108.2° | 109.7° |
| OAO | CAI | HAI | 125.9° | 125.2° |
| CAR | CAI | HAI | 125.9° | 125.1° |
| CAK | CAJ | CAX | 59.9° | 60.0° |
| CAJ | CAK | CAX | 59.2° | 60.0° |
| CAK | CAJ | HAJ | 131.0° | 117.5° |
| CAK | CAJ | HAJA | 131.0° | 117.5° |
| CAJ | CAK | HAK | 131.4° | 117.5° |
| CAJ | CAK | HAKA | 131.3° | 117.5° |
| CAJ | CAX | CAK | 60.9° | 60.0° |
| CAJ | CAX | CAP | 117.2° | 117.5° |
| CAX | CAJ | HAJ | 131.0° | 117.5° |
| CAX | CAJ | HAJA | 131.0° | 117.5° |
| CAJ | CAX | HAX | 134.8° | 117.4° |
| CAK | CAX | CAP | 117.7° | 117.5° |
| CAX | CAK | HAK | 131.4° | 117.5° |
| CAX | CAK | HAKA | 131.4° | 117.5° |
| CAK | CAX | HAX | 134.4° | 117.5° |
| OAN | CAT | CAU | 117.3° | 120.1° |
| CAU | CAP | CAX | 118.4° | 120.0° |
| CAP | CAU | CAT | 121.6° | 120.2° |
| CAP | CAX | HAX | 93.0° | 115.6° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HNAB | NAB | HNAA | 109.4° | 120.0° |
| HNAC | NAC | HNAD | 109.5° | 120.0° |
| HAJ | CAJ | HAJA | 81.7° | 115.5° |
| HAK | CAK | HAKA | 81.1° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAB | 174.0° | 180.0° |
| N1 | C2 | N3 | C4 | 3.6° | 0.0° |
| C2 | N1 | C6 | C5 | 3.9° | 0.0° |
| C2 | N1 | C6 | NAC | 178.5° | 180.0° |
| N1 | C2 | NAB | HNAB | 0.0° | 0.0° |
| N1 | C2 | NAB | HNAA | 120.0° | 179.9° |
| C6 | N1 | C2 | N3 | 7.0° | 0.0° |
| C6 | N1 | C2 | NAB | 178.9° | 180.0° |
| N1 | C6 | C5 | C4 | 1.9° | 0.0° |
| N1 | C6 | C5 | NAC | 177.4° | 180.0° |
| N1 | C6 | C5 | CAR | 178.2° | 180.0° |
| N1 | C6 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C6 | NAC | HNAD | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 2.7° | 0.0° |
| C2 | N3 | C4 | OAO | 177.5° | 180.0° |
| N3 | C2 | NAB | HNAB | 174.3° | 180.0° |
| N3 | C2 | NAB | HNAA | 54.3° | 0.0° |
| NAB | C2 | N3 | C4 | 177.6° | 180.0° |
| C2 | NAB | HNAB | HNAA | 120.0° | 180.0° |
| N3 | C4 | C5 | OAO | 175.5° | 180.0° |
| N3 | C4 | C5 | C6 | 5.4° | 0.0° |
| N3 | C4 | C5 | CAR | 177.3° | 180.0° |
| N3 | C4 | OAO | CAI | 176.8° | 180.0° |
| C4 | C5 | C6 | CAR | 176.3° | 180.0° |
| C4 | C5 | C6 | NAC | 175.5° | 180.0° |
| C4 | C5 | CAR | CAD | 173.2° | 180.0° |
| C5 | C4 | OAO | CAI | 1.5° | 0.0° |
| C4 | C5 | CAR | CAI | 1.3° | 0.0° |
| OAO | C4 | C5 | C6 | 179.1° | 180.0° |
| OAO | C4 | C5 | CAR | 1.8° | 0.0° |
| C4 | OAO | CAI | CAR | 0.7° | 0.0° |
| C4 | OAO | CAI | HAI | 179.3° | 179.9° |
| C6 | C5 | CAR | CAD | 10.2° | 0.0° |
| C6 | C5 | CAR | CAI | 177.8° | 180.0° |
| C5 | C6 | NAC | HNAC | 177.4° | 180.0° |
| C5 | C6 | NAC | HNAD | 62.6° | 0.0° |
| CAR | C5 | C6 | NAC | 0.8° | 0.0° |
| C5 | CAR | CAD | CAP | 170.7° | 162.6° |
| C5 | CAR | CAD | CAI | 170.1° | 180.0° |
| C5 | CAR | CAI | OAO | 0.4° | 0.0° |
| C5 | CAR | CAD | HAD | 9.3° | 17.4° |
| C5 | CAR | CAI | HAI | 179.6° | 179.9° |
| C6 | NAC | HNAC | HNAD | 120.0° | 180.0° |
| CAA | OAN | CAT | CAG | 11.0° | 0.1° |
| CAA | OAN | CAT | CAU | 169.5° | 179.9° |
| OAN | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAN | CAA | HAA | HAAB | 120.0° | 119.9° |
| OAN | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAP | CAD | CAR | HAD | 180.0° | 179.9° |
| CAD | CAP | CAU | CAH | 94.7° | 105.0° |
| CAP | CAD | CAR | CAI | 0.5° | 17.4° |
| CAD | CAP | CAX | CAJ | 130.4° | 114.0° |
| CAD | CAP | CAX | CAK | 159.9° | 177.4° |
| CAD | CAP | CAU | CAX | 164.5° | 180.0° |
| CAD | CAP | CAU | CAT | 83.0° | 75.0° |
| CAD | CAP | CAX | HAX | 14.9° | 31.7° |
| CAD | CAR | CAI | OAO | 171.8° | 180.0° |
| CAR | CAD | CAP | CAU | 170.0° | 172.4° |
| CAR | CAD | CAP | CAX | 25.4° | 7.6° |
| CAD | CAR | CAI | HAI | 8.2° | 0.1° |
| CAF | CAE | CAG | HAE | 180.0° | 179.7° |
| CAE | CAF | CAH | HAF | 180.0° | 179.9° |
| CAF | CAE | CAG | CAT | 1.3° | 0.0° |
| CAE | CAF | CAH | CAU | 3.1° | 0.1° |
| CAF | CAE | CAG | HAG | 178.7° | 180.0° |
| CAE | CAF | CAH | HAH | 176.9° | 180.0° |
| CAG | CAE | CAF | CAH | 1.0° | 0.0° |
| CAE | CAG | CAT | HAG | 180.0° | 180.0° |
| CAE | CAG | CAT | OAN | 179.1° | 180.0° |
| CAE | CAG | CAT | CAU | 1.4° | 0.0° |
| CAG | CAE | CAF | HAF | 179.0° | 179.9° |
| CAF | CAH | CAU | HAH | 180.0° | 179.9° |
| CAF | CAH | CAU | CAP | 179.4° | 180.0° |
| CAF | CAH | CAU | CAT | 2.9° | 0.1° |
| CAH | CAF | CAE | HAE | 179.0° | 179.7° |
| CAG | CAT | CAU | CAH | 0.7° | 0.0° |
| CAG | CAT | OAN | CAU | 179.5° | 180.0° |
| CAG | CAT | CAU | CAP | 178.2° | 179.9° |
| CAT | CAG | CAE | HAE | 178.7° | 179.7° |
| CAH | CAU | CAT | OAN | 178.8° | 180.0° |
| CAH | CAU | CAP | CAT | 177.6° | 179.9° |
| CAH | CAU | CAP | CAX | 100.9° | 75.1° |
| CAU | CAH | CAF | HAF | 176.9° | 180.0° |
| OAO | CAI | CAR | HAI | 180.0° | 179.9° |
| CAI | CAR | CAD | HAD | 179.5° | 162.7° |
| CAK | CAJ | CAX | HAJ | 120.0° | 107.5° |
| CAK | CAJ | CAX | HAJA | 120.0° | 107.5° |
| CAJ | CAK | CAX | HAK | 120.0° | 107.5° |
| CAJ | CAK | CAX | HAKA | 120.0° | 107.5° |
| CAJ | CAK | CAX | CAP | 107.4° | 107.5° |
| CAK | CAJ | HAJ | HAJA | 138.6° | 145.6° |
| CAJ | CAK | HAK | HAKA | 138.8° | 145.6° |
| CAK | CAJ | CAX | HAX | 125.2° | 107.5° |
| CAJ | CAX | CAP | CAU | 64.3° | 66.1° |
| CAJ | CAX | CAP | HAX | 145.2° | 145.7° |
| CAX | CAJ | HAJ | HAJA | 138.6° | 145.8° |
| CAK | CAX | CAP | CAU | 5.4° | 2.5° |
| CAK | CAX | CAP | HAX | 145.1° | 145.7° |
| CAX | CAK | HAK | HAKA | 138.9° | 145.7° |
| OAN | CAT | CAU | CAP | 1.3° | 0.1° |
| CAT | OAN | CAA | HAA | 180.0° | 60.1° |
| CAT | OAN | CAA | HAAA | 60.0° | 59.9° |
| CAT | OAN | CAA | HAAB | 60.0° | 180.0° |
| OAN | CAT | CAG | HAG | 0.9° | 0.0° |
| CAU | CAP | CAD | HAD | 10.1° | 7.7° |
| CAP | CAU | CAH | HAH | 0.6° | 0.1° |
| CAU | CAP | CAX | HAX | 150.4° | 148.3° |
| CAX | CAP | CAU | CAT | 81.5° | 105.0° |
| CAX | CAP | CAD | HAD | 154.6° | 172.3° |
| CAP | CAX | CAJ | HAJ | 131.8° | 145.1° |
| CAP | CAX | CAJ | HAJA | 11.8° | 0.0° |
| CAP | CAX | CAK | HAK | 12.6° | 0.0° |
| CAP | CAX | CAK | HAKA | 132.6° | 145.1° |
| CAU | CAT | CAG | HAG | 178.6° | 180.0° |
| CAT | CAU | CAH | HAH | 177.1° | 180.0° |
| HAA | CAA | HAAA | HAAB | 119.9° | 120.0° |
| HAE | CAE | CAF | HAF | 1.0° | 0.3° |
| HAE | CAE | CAG | HAG | 1.3° | 0.3° |
| HAF | CAF | CAH | HAH | 3.1° | 0.1° |
| HAJ | CAJ | CAK | HAK | 120.0° | 144.9° |
| HAJ | CAJ | CAK | HAKA | 0.0° | 0.0° |
| HAJ | CAJ | CAX | HAX | 5.2° | 0.0° |
| HAJA | CAJ | CAK | HAK | 0.0° | 0.0° |
| HAJA | CAJ | CAK | HAKA | 120.0° | 144.9° |
| HAJA | CAJ | CAX | HAX | 114.8° | 145.1° |
| HAK | CAK | CAX | HAX | 114.2° | 145.1° |
| HAKA | CAK | CAX | HAX | 5.8° | 0.1° |
