DX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | NAI | sing | 1.39Å | 1.41Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | NAF | sing | 1.36Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | NAE | sing | 1.38Å | 1.33Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| NAI | CAO | sing | 1.47Å | 1.49Å | |
| CAO | CAB | sing | 1.53Å | 1.53Å | |
| CAO | CAC | sing | 1.53Å | 1.52Å | |
| CAO | CAJ | sing | 1.51Å | 1.55Å | |
| CAJ | CAA | sing | 1.51Å | 1.54Å | |
| CAJ | NAF | doub | 1.29Å | 1.34Å | |
| C2 | NAD | sing | 1.38Å | 1.33Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAA | sing | 0.97Å | 1.00Å | |
| NAE | HNAE | sing | 0.97Å | 1.00Å | |
| NAE | HNAB | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 119.5° | 119.5° |
| C5 | C4 | NAI | 120.3° | 118.2° |
| C4 | C5 | C6 | 118.7° | 118.2° |
| C4 | C5 | NAF | 121.3° | 119.9° |
| N3 | C4 | NAI | 120.1° | 122.3° |
| C4 | N3 | C2 | 120.7° | 120.4° |
| C4 | NAI | CAO | 122.0° | 117.1° |
| C4 | NAI | HNAI | 105.5° | 121.4° |
| C6 | C5 | NAF | 120.0° | 121.9° |
| C5 | C6 | N1 | 119.2° | 118.5° |
| C5 | C6 | NAE | 120.9° | 120.7° |
| C5 | NAF | CAJ | 123.5° | 121.5° |
| N1 | C6 | NAE | 119.9° | 120.7° |
| C6 | N1 | C2 | 121.3° | 121.2° |
| C6 | NAE | HNAE | 109.5° | 120.0° |
| C6 | NAE | HNAB | 109.4° | 120.0° |
| N1 | C2 | N3 | 120.5° | 122.2° |
| N1 | C2 | NAD | 119.2° | 118.9° |
| N3 | C2 | NAD | 120.2° | 118.9° |
| NAI | CAO | CAB | 108.9° | 109.6° |
| NAI | CAO | CAC | 108.2° | 109.5° |
| NAI | CAO | CAJ | 111.6° | 109.1° |
| CAO | NAI | HNAI | 105.5° | 121.5° |
| CAB | CAO | CAC | 110.0° | 109.5° |
| CAB | CAO | CAJ | 110.3° | 109.5° |
| CAO | CAB | HAB | 109.5° | 109.4° |
| CAO | CAB | HABA | 109.5° | 109.5° |
| CAO | CAB | HABB | 109.5° | 109.5° |
| CAC | CAO | CAJ | 107.8° | 109.6° |
| CAO | CAC | HAC | 109.5° | 109.4° |
| CAO | CAC | HACA | 109.5° | 109.4° |
| CAO | CAC | HACB | 109.5° | 109.5° |
| CAO | CAJ | CAA | 120.7° | 119.2° |
| CAO | CAJ | NAF | 121.4° | 121.6° |
| CAA | CAJ | NAF | 117.9° | 119.2° |
| CAJ | CAA | HAA | 109.5° | 109.5° |
| CAJ | CAA | HAAA | 109.5° | 109.5° |
| CAJ | CAA | HAAB | 109.5° | 109.4° |
| C2 | NAD | HNAD | 109.5° | 119.9° |
| C2 | NAD | HNAA | 109.4° | 120.0° |
| HAB | CAB | HABA | 109.4° | 109.4° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAC | CAC | HACA | 109.4° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HNAD | NAD | HNAA | 109.5° | 120.1° |
| HNAE | NAE | HNAB | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | NAI | 179.9° | 179.7° |
| C4 | C5 | C6 | NAF | 179.9° | 179.6° |
| C4 | C5 | C6 | N1 | 0.0° | 0.2° |
| C4 | C5 | C6 | NAE | 179.9° | 179.7° |
| C5 | C4 | N3 | C2 | 0.1° | 0.4° |
| C5 | C4 | NAI | CAO | 0.4° | 28.1° |
| C4 | C5 | NAF | CAJ | 0.1° | 15.3° |
| C5 | C4 | NAI | HNAI | 120.4° | 152.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.5° |
| N3 | C4 | C5 | NAF | 179.9° | 179.2° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| N3 | C4 | NAI | CAO | 179.8° | 151.6° |
| C4 | N3 | C2 | NAD | 179.9° | 179.9° |
| N3 | C4 | NAI | HNAI | 59.8° | 28.3° |
| NAI | C4 | C5 | C6 | 179.8° | 179.2° |
| NAI | C4 | C5 | NAF | 0.0° | 1.1° |
| NAI | C4 | N3 | C2 | 179.8° | 179.3° |
| C4 | NAI | CAO | HNAI | 120.0° | 179.9° |
| C4 | NAI | CAO | CAB | 122.6° | 79.7° |
| C4 | NAI | CAO | CAC | 117.8° | 160.1° |
| C4 | NAI | CAO | CAJ | 0.6° | 40.2° |
| C5 | C6 | N1 | NAE | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| C6 | C5 | NAF | CAJ | 179.8° | 165.0° |
| C5 | C6 | NAE | HNAE | 65.8° | 0.0° |
| C5 | C6 | NAE | HNAB | 54.2° | 180.0° |
| NAF | C5 | C6 | N1 | 179.9° | 179.4° |
| NAF | C5 | C6 | NAE | 0.0° | 0.6° |
| C5 | NAF | CAJ | CAO | 0.4° | 0.8° |
| C5 | NAF | CAJ | CAA | 180.0° | 179.3° |
| C6 | N1 | C2 | N3 | 0.1° | 0.2° |
| C6 | N1 | C2 | NAD | 179.9° | 179.8° |
| N1 | C6 | NAE | HNAE | 114.3° | 180.0° |
| N1 | C6 | NAE | HNAB | 125.7° | 0.0° |
| NAE | C6 | N1 | C2 | 179.9° | 180.0° |
| C6 | NAE | HNAE | HNAB | 120.0° | 180.0° |
| N1 | C2 | N3 | NAD | 179.9° | 180.0° |
| N1 | C2 | NAD | HNAD | 67.3° | 0.0° |
| N1 | C2 | NAD | HNAA | 172.7° | 180.0° |
| N3 | C2 | NAD | HNAD | 112.9° | 180.0° |
| N3 | C2 | NAD | HNAA | 7.2° | 0.0° |
| NAI | CAO | CAB | CAC | 118.4° | 120.2° |
| NAI | CAO | CAB | CAJ | 122.8° | 119.6° |
| NAI | CAO | CAC | CAJ | 120.8° | 119.6° |
| NAI | CAO | CAJ | CAA | 179.7° | 152.6° |
| NAI | CAO | CAJ | NAF | 0.6° | 27.5° |
| NAI | CAO | CAB | HAB | 84.6° | 60.0° |
| NAI | CAO | CAB | HABA | 155.4° | 180.0° |
| NAI | CAO | CAB | HABB | 35.3° | 60.0° |
| NAI | CAO | CAC | HAC | 25.8° | 60.0° |
| NAI | CAO | CAC | HACA | 145.8° | 180.0° |
| NAI | CAO | CAC | HACB | 94.2° | 59.9° |
| CAB | CAO | CAC | CAJ | 120.3° | 120.2° |
| CAB | CAO | CAJ | CAA | 58.5° | 87.5° |
| CAB | CAO | CAJ | NAF | 121.8° | 92.4° |
| CAB | CAO | NAI | HNAI | 117.4° | 100.2° |
| CAO | CAB | HAB | HABA | 120.0° | 120.0° |
| CAO | CAB | HAB | HABB | 120.0° | 120.0° |
| CAO | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAO | CAC | HAC | 93.1° | 60.2° |
| CAB | CAO | CAC | HACA | 26.9° | 59.8° |
| CAB | CAO | CAC | HACB | 146.9° | 179.9° |
| CAC | CAO | CAJ | CAA | 61.6° | 32.7° |
| CAC | CAO | CAJ | NAF | 118.0° | 147.4° |
| CAC | CAO | NAI | HNAI | 2.2° | 20.0° |
| CAC | CAO | CAB | HAB | 156.9° | 179.8° |
| CAC | CAO | CAB | HABA | 37.0° | 59.9° |
| CAC | CAO | CAB | HABB | 83.1° | 60.2° |
| CAO | CAC | HAC | HACA | 120.0° | 119.9° |
| CAO | CAC | HAC | HACB | 120.0° | 120.0° |
| CAO | CAC | HACA | HACB | 120.0° | 120.0° |
| CAO | CAJ | CAA | NAF | 179.7° | 179.9° |
| CAJ | CAO | NAI | HNAI | 120.6° | 139.9° |
| CAJ | CAO | CAB | HAB | 38.1° | 59.6° |
| CAJ | CAO | CAB | HABA | 81.8° | 60.4° |
| CAJ | CAO | CAB | HABB | 158.1° | 179.6° |
| CAJ | CAO | CAC | HAC | 146.6° | 179.6° |
| CAJ | CAO | CAC | HACA | 93.4° | 60.4° |
| CAJ | CAO | CAC | HACB | 26.6° | 59.7° |
| CAO | CAJ | CAA | HAA | 68.1° | 90.0° |
| CAO | CAJ | CAA | HAAA | 51.9° | 150.0° |
| CAO | CAJ | CAA | HAAB | 171.9° | 30.0° |
| CAJ | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAJ | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAJ | CAA | HAAA | HAAB | 120.0° | 120.0° |
| NAF | CAJ | CAA | HAA | 111.5° | 90.0° |
| NAF | CAJ | CAA | HAAA | 128.5° | 30.0° |
| NAF | CAJ | CAA | HAAB | 8.5° | 150.0° |
| C2 | NAD | HNAD | HNAA | 120.0° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
