A1BNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C1 | doub | 1.22Å | 1.26Å | |
| O2 | C1 | sing | 1.35Å | 1.26Å | |
| C1 | C2 | sing | 1.47Å | 1.38Å | |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O6 | N2 | doub | 1.22Å | 1.44Å | |
| C4 | N2 | sing | 1.48Å | 1.33Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.48Å | 1.33Å | |
| N2 | O7 | sing | 1.22Å | 1.44Å | |
| O5 | N1 | doub | 1.22Å | 1.43Å | |
| N1 | O4 | sing | 1.22Å | 1.39Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | O2 | 121.7° | 120.0° |
| O3 | C1 | C2 | 119.1° | 120.0° |
| O2 | C1 | C2 | 119.2° | 120.0° |
| C1 | O2 | H4 | 109.5° | 117.0° |
| C1 | C2 | C3 | 119.3° | 120.2° |
| C1 | C2 | C7 | 121.0° | 120.2° |
| O1 | C3 | C2 | 118.2° | 120.2° |
| O1 | C3 | C4 | 119.9° | 120.1° |
| C3 | O1 | H3 | 109.5° | 114.0° |
| C3 | C2 | C7 | 119.7° | 119.6° |
| C2 | C3 | C4 | 121.8° | 119.7° |
| C2 | C7 | C6 | 119.2° | 119.9° |
| C2 | C7 | H2 | 120.4° | 120.0° |
| C3 | C4 | N2 | 116.3° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C7 | C6 | C5 | 121.5° | 120.3° |
| C7 | C6 | N1 | 115.9° | 119.9° |
| C6 | C7 | H2 | 120.4° | 120.0° |
| O6 | N2 | C4 | 119.7° | 119.9° |
| O6 | N2 | O7 | 121.4° | 120.0° |
| N2 | C4 | C5 | 124.5° | 119.9° |
| C4 | N2 | O7 | 118.8° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.4° |
| C4 | C5 | H1 | 120.7° | 119.8° |
| C5 | C6 | N1 | 122.6° | 119.9° |
| C6 | C5 | H1 | 120.7° | 119.8° |
| C6 | N1 | O5 | 116.8° | 120.0° |
| C6 | N1 | O4 | 120.8° | 120.0° |
| O5 | N1 | O4 | 121.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | O2 | C2 | 177.8° | 179.7° |
| O3 | C1 | C2 | C3 | 5.5° | 0.2° |
| O3 | C1 | C2 | C7 | 172.7° | 179.4° |
| O3 | C1 | O2 | H4 | 0.0° | 0.3° |
| O2 | C1 | C2 | C3 | 176.6° | 179.9° |
| O2 | C1 | C2 | C7 | 5.2° | 0.3° |
| C1 | C2 | C3 | O1 | 2.3° | 0.1° |
| C1 | C2 | C3 | C7 | 178.2° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 179.9° |
| C1 | C2 | C7 | C6 | 179.0° | 179.8° |
| C1 | C2 | C7 | H2 | 1.0° | 0.1° |
| C2 | C1 | O2 | H4 | 177.8° | 180.0° |
| O1 | C3 | C2 | C4 | 177.3° | 180.0° |
| O1 | C3 | C2 | C7 | 179.5° | 179.7° |
| O1 | C3 | C4 | N2 | 0.5° | 0.0° |
| O1 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.6° |
| C2 | C3 | C4 | N2 | 177.8° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C3 | C2 | C7 | H2 | 179.2° | 179.7° |
| C2 | C3 | O1 | H3 | 178.1° | 90.0° |
| C7 | C2 | C3 | C4 | 2.2° | 0.3° |
| C2 | C7 | C6 | H2 | 180.0° | 179.7° |
| C2 | C7 | C6 | C5 | 0.8° | 0.6° |
| C2 | C7 | C6 | N1 | 178.7° | 179.7° |
| C3 | C4 | N2 | O6 | 0.4° | 0.0° |
| C3 | C4 | N2 | C5 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | N2 | O7 | 175.7° | 180.0° |
| C3 | C4 | C5 | H1 | 179.7° | 179.9° |
| C4 | C3 | O1 | H3 | 0.8° | 90.0° |
| C7 | C6 | C5 | C4 | 1.1° | 0.3° |
| C7 | C6 | C5 | N1 | 177.8° | 179.7° |
| C7 | C6 | N1 | O5 | 8.0° | 0.3° |
| C7 | C6 | N1 | O4 | 179.9° | 179.7° |
| C7 | C6 | C5 | H1 | 178.9° | 179.8° |
| O6 | N2 | C4 | O7 | 176.1° | 180.0° |
| O6 | N2 | C4 | C5 | 179.9° | 180.0° |
| N2 | C4 | C5 | C6 | 179.5° | 180.0° |
| N2 | C4 | C5 | H1 | 0.6° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 178.9° | 180.0° |
| C5 | C4 | N2 | O7 | 4.1° | 0.0° |
| C5 | C6 | N1 | O5 | 169.9° | 180.0° |
| C5 | C6 | N1 | O4 | 2.2° | 0.0° |
| C5 | C6 | C7 | H2 | 179.1° | 179.7° |
| C6 | N1 | O5 | O4 | 172.0° | 180.0° |
| N1 | C6 | C5 | H1 | 1.2° | 0.1° |
| N1 | C6 | C7 | H2 | 1.2° | 0.0° |
