A1BD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | doub | 1.30Å | 1.30Å | |
| C5 | N3 | sing | 1.36Å | 1.36Å | |
| N4 | C2 | sing | 1.36Å | 1.34Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | |
| C2 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.42Å | |
| C4 | O1 | doub | 1.22Å | 1.24Å | |
| C3 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.34Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | N3 | 125.0° | 124.2° |
| C5 | N4 | C2 | 114.0° | 121.5° |
| N4 | C5 | H3 | 117.5° | 117.9° |
| C5 | N3 | C4 | 123.6° | 121.3° |
| C5 | N3 | H2 | 118.2° | 119.4° |
| N3 | C5 | H3 | 117.5° | 117.9° |
| N4 | C2 | N2 | 127.7° | 135.2° |
| N4 | C2 | C3 | 125.8° | 118.2° |
| N3 | C4 | C3 | 113.0° | 117.4° |
| N3 | C4 | O1 | 119.6° | 121.3° |
| C4 | N3 | H2 | 118.2° | 119.3° |
| N2 | C2 | C3 | 106.5° | 106.6° |
| C2 | N2 | N1 | 111.4° | 109.1° |
| C2 | C3 | C4 | 118.7° | 117.5° |
| C2 | C3 | C1 | 105.2° | 106.8° |
| N2 | N1 | C1 | 106.0° | 109.8° |
| N2 | N1 | H1 | 127.0° | 125.1° |
| C3 | C4 | O1 | 127.3° | 121.3° |
| C4 | C3 | C1 | 136.1° | 135.8° |
| C3 | C1 | N1 | 110.9° | 107.7° |
| C3 | C1 | H4 | 124.5° | 126.2° |
| C1 | N1 | H1 | 127.0° | 125.1° |
| N1 | C1 | H4 | 124.6° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | N3 | H3 | 180.0° | 179.8° |
| N4 | C5 | N3 | C4 | 0.1° | 0.0° |
| C5 | N4 | C2 | N2 | 179.7° | 180.0° |
| C5 | N4 | C2 | C3 | 0.3° | 0.3° |
| N4 | C5 | N3 | H2 | 179.8° | 179.9° |
| N3 | C5 | N4 | C2 | 0.3° | 0.2° |
| C5 | N3 | C4 | H2 | 180.0° | 179.9° |
| C5 | N3 | C4 | C3 | 0.1° | 0.1° |
| C5 | N3 | C4 | O1 | 180.0° | 179.9° |
| N4 | C2 | N2 | C3 | 180.0° | 179.7° |
| N4 | C2 | N2 | N1 | 179.6° | 180.0° |
| N4 | C2 | C3 | C4 | 0.0° | 0.2° |
| N4 | C2 | C3 | C1 | 180.0° | 179.8° |
| C2 | N4 | C5 | H3 | 179.6° | 180.0° |
| N3 | C4 | C3 | C2 | 0.2° | 0.0° |
| N3 | C4 | C3 | O1 | 179.8° | 179.8° |
| N3 | C4 | C3 | C1 | 179.7° | 179.4° |
| C4 | N3 | C5 | H3 | 179.8° | 179.7° |
| N2 | C2 | C3 | C4 | 180.0° | 180.0° |
| N2 | C2 | C3 | C1 | 0.0° | 0.4° |
| C2 | N2 | N1 | C1 | 0.7° | 0.0° |
| C2 | N2 | N1 | H1 | 179.4° | 179.7° |
| C3 | C2 | N2 | N1 | 0.4° | 0.3° |
| C2 | C3 | C4 | C1 | 179.9° | 179.4° |
| C2 | C3 | C4 | O1 | 180.0° | 179.8° |
| C2 | C3 | C1 | N1 | 0.4° | 0.4° |
| C2 | C3 | C1 | H4 | 179.6° | 179.6° |
| N2 | N1 | C1 | C3 | 0.6° | 0.3° |
| N2 | N1 | C1 | H1 | 180.0° | 179.7° |
| N2 | N1 | C1 | H4 | 179.4° | 179.7° |
| C4 | C3 | C1 | N1 | 179.5° | 179.9° |
| C3 | C4 | N3 | H2 | 179.9° | 180.0° |
| C4 | C3 | C1 | H4 | 0.4° | 0.1° |
| O1 | C4 | C3 | C1 | 0.1° | 0.4° |
| O1 | C4 | N3 | H2 | 0.0° | 0.2° |
| C3 | C1 | N1 | H4 | 180.0° | 180.0° |
| C3 | C1 | N1 | H1 | 179.4° | 180.0° |
| H1 | N1 | C1 | H4 | 0.6° | 0.0° |
| H2 | N3 | C5 | H3 | 0.2° | 0.1° |
