A1BD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.40Å | |
| N1 | C2 | sing | 1.38Å | 1.48Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.49Å | |
| C1 | N4 | sing | 1.35Å | 1.45Å | |
| C2 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| N4 | C8 | sing | 1.34Å | 1.48Å | |
| N2 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.46Å | |
| C8 | N3 | sing | 1.35Å | 1.49Å | |
| C8 | O2 | doub | 1.22Å | 1.40Å | |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.2° | 120.4° |
| O1 | C1 | N4 | 120.3° | 120.4° |
| C2 | N1 | C3 | 102.6° | 107.0° |
| N1 | C2 | C1 | 131.4° | 134.6° |
| N1 | C2 | C4 | 108.0° | 106.2° |
| C2 | N1 | H1 | 128.7° | 126.5° |
| N1 | C3 | N2 | 112.0° | 109.7° |
| C3 | N1 | H1 | 128.7° | 126.5° |
| N1 | C3 | H9 | 124.0° | 125.1° |
| C2 | C1 | N4 | 119.5° | 119.2° |
| C1 | C2 | C4 | 120.6° | 119.2° |
| C1 | N4 | C8 | 119.7° | 121.0° |
| C1 | N4 | H11 | 120.2° | 119.5° |
| C2 | C4 | N2 | 103.4° | 107.3° |
| C2 | C4 | N3 | 121.3° | 118.9° |
| C3 | N2 | C4 | 114.1° | 109.8° |
| N2 | C3 | H9 | 124.0° | 125.2° |
| N4 | C8 | N3 | 119.9° | 121.7° |
| N4 | C8 | O2 | 120.0° | 119.2° |
| C8 | N4 | H11 | 120.1° | 119.5° |
| N2 | C4 | N3 | 135.3° | 133.8° |
| C4 | N3 | C8 | 119.0° | 120.1° |
| C4 | N3 | C5 | 120.5° | 120.0° |
| N3 | C8 | O2 | 120.1° | 119.1° |
| C8 | N3 | C5 | 120.5° | 119.9° |
| N3 | C5 | C6 | 114.5° | 109.5° |
| N3 | C5 | H2 | 108.2° | 109.5° |
| N3 | C5 | H3 | 108.2° | 109.4° |
| C5 | C6 | C7 | 110.6° | 109.5° |
| C6 | C5 | H2 | 108.2° | 109.5° |
| C6 | C5 | H3 | 108.2° | 109.5° |
| C5 | C6 | H4 | 109.2° | 109.5° |
| C5 | C6 | H5 | 109.2° | 109.5° |
| C7 | C6 | H4 | 109.2° | 109.5° |
| C7 | C6 | H5 | 109.2° | 109.4° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 0.0° | 0.1° |
| O1 | C1 | C2 | N4 | 179.9° | 180.0° |
| O1 | C1 | C2 | C4 | 179.9° | 180.0° |
| O1 | C1 | N4 | C8 | 180.0° | 180.0° |
| O1 | C1 | N4 | H11 | 0.0° | 0.0° |
| C2 | N1 | C3 | H1 | 180.0° | 179.7° |
| N1 | C2 | C1 | C4 | 180.0° | 179.9° |
| N1 | C2 | C1 | N4 | 179.9° | 179.9° |
| C2 | N1 | C3 | N2 | 0.0° | 0.0° |
| N1 | C2 | C4 | N2 | 0.1° | 0.0° |
| N1 | C2 | C4 | N3 | 179.5° | 179.9° |
| C2 | N1 | C3 | H9 | 180.0° | 180.0° |
| C3 | N1 | C2 | C1 | 180.0° | 179.9° |
| C3 | N1 | C2 | C4 | 0.0° | 0.0° |
| N1 | C3 | N2 | H9 | 180.0° | 180.0° |
| N1 | C3 | N2 | C4 | 0.0° | 0.0° |
| C2 | C1 | N4 | C8 | 0.1° | 0.0° |
| C1 | C2 | C4 | N2 | 180.0° | 179.9° |
| C1 | C2 | C4 | N3 | 0.4° | 0.0° |
| C1 | C2 | N1 | H1 | 0.0° | 0.4° |
| C2 | C1 | N4 | H11 | 179.9° | 180.0° |
| N4 | C1 | C2 | C4 | 0.1° | 0.0° |
| C1 | N4 | C8 | H11 | 180.0° | 180.0° |
| C1 | N4 | C8 | N3 | 0.5° | 0.1° |
| C1 | N4 | C8 | O2 | 179.9° | 179.9° |
| C2 | C4 | N2 | C3 | 0.1° | 0.0° |
| C2 | C4 | N2 | N3 | 179.5° | 179.9° |
| C2 | C4 | N3 | C8 | 0.8° | 0.1° |
| C2 | C4 | N3 | C5 | 179.1° | 180.0° |
| C4 | C2 | N1 | H1 | 180.0° | 179.7° |
| C3 | N2 | C4 | N3 | 179.5° | 179.9° |
| N2 | C3 | N1 | H1 | 180.0° | 179.7° |
| N4 | C8 | N3 | C4 | 0.9° | 0.1° |
| N4 | C8 | N3 | O2 | 179.6° | 180.0° |
| N4 | C8 | N3 | C5 | 179.1° | 180.0° |
| N2 | C4 | N3 | C8 | 179.7° | 180.0° |
| N2 | C4 | N3 | C5 | 1.5° | 0.1° |
| C4 | N2 | C3 | H9 | 180.0° | 180.0° |
| C4 | N3 | C8 | C5 | 178.3° | 180.0° |
| C4 | N3 | C8 | O2 | 179.6° | 179.9° |
| C4 | N3 | C5 | C6 | 101.2° | 90.0° |
| C4 | N3 | C5 | H2 | 138.1° | 149.9° |
| C4 | N3 | C5 | H3 | 19.6° | 30.0° |
| C8 | N3 | C5 | C6 | 80.6° | 90.0° |
| C8 | N3 | C5 | H2 | 40.1° | 30.0° |
| C8 | N3 | C5 | H3 | 158.7° | 150.0° |
| N3 | C8 | N4 | H11 | 179.5° | 180.0° |
| O2 | C8 | N3 | C5 | 1.3° | 0.0° |
| O2 | C8 | N4 | H11 | 0.1° | 0.0° |
| N3 | C5 | C6 | H2 | 120.7° | 120.0° |
| N3 | C5 | C6 | H3 | 120.7° | 120.0° |
| N3 | C5 | C6 | C7 | 145.1° | 180.0° |
| N3 | C5 | H2 | H3 | 117.7° | 120.0° |
| N3 | C5 | C6 | H4 | 94.8° | 60.0° |
| N3 | C5 | C6 | H5 | 24.9° | 60.0° |
| C5 | C6 | C7 | H4 | 120.2° | 120.1° |
| C5 | C6 | C7 | H5 | 120.2° | 120.0° |
| C6 | C5 | H2 | H3 | 117.8° | 120.0° |
| C5 | C6 | H4 | H5 | 119.5° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 60.0° | 59.9° |
| C5 | C6 | C7 | H8 | 60.0° | 60.0° |
| C7 | C6 | C5 | H2 | 24.4° | 60.0° |
| C7 | C6 | C5 | H3 | 94.2° | 60.0° |
| C7 | C6 | H4 | H5 | 119.5° | 119.9° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 120.0° | 119.9° |
| H1 | N1 | C3 | H9 | 0.0° | 0.3° |
| H2 | C5 | C6 | H4 | 144.5° | 180.0° |
| H2 | C5 | C6 | H5 | 95.8° | 60.0° |
| H3 | C5 | C6 | H4 | 26.0° | 60.0° |
| H3 | C5 | C6 | H5 | 145.7° | 180.0° |
| H4 | C6 | C7 | H6 | 59.8° | 60.0° |
| H4 | C6 | C7 | H7 | 179.8° | 180.0° |
| H4 | C6 | C7 | H8 | 60.2° | 60.1° |
| H5 | C6 | C7 | H6 | 59.8° | 60.0° |
| H5 | C6 | C7 | H7 | 60.2° | 60.0° |
| H5 | C6 | C7 | H8 | 179.9° | 180.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.1° |
