A1BE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.22Å | 1.25Å | |
| C8 | O10 | sing | 1.35Å | 1.26Å | |
| C8 | C6 | sing | 1.48Å | 1.52Å | |
| N7 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N7 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | N17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.47Å | 1.45Å | Aromatic |
| N17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | O10 | 125.1° | 120.0° |
| O9 | C8 | C6 | 117.5° | 120.0° |
| O10 | C8 | C6 | 117.4° | 120.0° |
| C8 | O10 | H1 | 109.5° | 117.1° |
| C8 | C6 | N7 | 116.4° | 119.6° |
| C8 | C6 | C5 | 119.8° | 119.6° |
| C6 | N7 | C2 | 119.5° | 122.4° |
| N7 | C6 | C5 | 123.7° | 120.8° |
| N7 | C2 | C1 | 118.0° | 119.7° |
| N7 | C2 | C3 | 120.0° | 120.7° |
| C1 | C2 | C3 | 122.1° | 119.7° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C6 | C5 | C4 | 117.6° | 118.6° |
| C6 | C5 | H5 | 121.2° | 120.7° |
| C2 | C3 | C4 | 121.0° | 118.7° |
| C2 | C3 | N17 | 129.8° | 133.0° |
| C5 | C4 | C3 | 118.2° | 118.9° |
| C5 | C4 | C11 | 135.3° | 134.6° |
| C4 | C5 | H5 | 121.2° | 120.7° |
| C4 | C3 | N17 | 109.2° | 108.3° |
| C3 | C4 | C11 | 106.4° | 106.5° |
| C3 | N17 | C16 | 108.9° | 110.4° |
| C3 | N17 | H17 | 125.5° | 124.8° |
| C4 | C11 | C16 | 106.5° | 106.3° |
| C4 | C11 | C12 | 134.8° | 133.6° |
| N17 | C16 | C11 | 109.0° | 108.4° |
| N17 | C16 | C15 | 129.4° | 132.3° |
| C16 | N17 | H17 | 125.6° | 124.8° |
| C16 | C11 | C12 | 118.7° | 120.0° |
| C11 | C16 | C15 | 121.5° | 119.3° |
| C11 | C12 | C13 | 119.8° | 119.8° |
| C11 | C12 | H12 | 120.1° | 120.1° |
| C16 | C15 | C14 | 118.5° | 120.1° |
| C16 | C15 | H15 | 120.8° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.2° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| C13 | C12 | H12 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.7° | 120.6° |
| C14 | C15 | H15 | 120.7° | 120.0° |
| C15 | C14 | H14 | 119.7° | 119.7° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | H14 | 119.7° | 119.7° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | O10 | C6 | 179.6° | 180.0° |
| O9 | C8 | C6 | N7 | 2.7° | 180.0° |
| O9 | C8 | C6 | C5 | 178.4° | 0.0° |
| O9 | C8 | O10 | H1 | 0.0° | 0.1° |
| O10 | C8 | C6 | N7 | 176.9° | 0.1° |
| O10 | C8 | C6 | C5 | 2.0° | 180.0° |
| C8 | C6 | N7 | C5 | 178.8° | 179.9° |
| C8 | C6 | N7 | C2 | 178.6° | 179.6° |
| C8 | C6 | C5 | C4 | 178.4° | 180.0° |
| C8 | C6 | C5 | H5 | 1.6° | 0.0° |
| C6 | C8 | O10 | H1 | 179.5° | 180.0° |
| C6 | N7 | C2 | C1 | 177.5° | 179.7° |
| C6 | N7 | C2 | C3 | 0.4° | 0.5° |
| N7 | C6 | C5 | C4 | 0.4° | 0.0° |
| N7 | C6 | C5 | H5 | 179.6° | 180.0° |
| N7 | C2 | C1 | C3 | 177.9° | 179.9° |
| C2 | N7 | C6 | C5 | 0.2° | 0.4° |
| N7 | C2 | C3 | C4 | 0.9° | 0.1° |
| N7 | C2 | C3 | N17 | 178.7° | 179.3° |
| N7 | C2 | C1 | H1C | 0.0° | 90.2° |
| N7 | C2 | C1 | H1A | 120.0° | 29.9° |
| N7 | C2 | C1 | H1B | 120.0° | 149.9° |
| C1 | C2 | C3 | C4 | 177.0° | 180.0° |
| C1 | C2 | C3 | N17 | 3.5° | 0.6° |
| C2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | C11 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.3° |
| C2 | C3 | C4 | N17 | 179.6° | 179.6° |
| C2 | C3 | C4 | C11 | 179.8° | 180.0° |
| C2 | C3 | N17 | C16 | 179.6° | 179.9° |
| C3 | C2 | C1 | H1C | 177.9° | 90.0° |
| C3 | C2 | C1 | H1A | 62.1° | 150.0° |
| C3 | C2 | C1 | H1B | 57.9° | 30.0° |
| C2 | C3 | N17 | H17 | 0.4° | 0.0° |
| C5 | C4 | C3 | C11 | 179.2° | 179.7° |
| C5 | C4 | C3 | N17 | 179.0° | 179.8° |
| C5 | C4 | C11 | C16 | 178.7° | 179.9° |
| C5 | C4 | C11 | C12 | 0.6° | 0.0° |
| C4 | C3 | N17 | C16 | 0.1° | 0.5° |
| C3 | C4 | C11 | C16 | 0.2° | 0.3° |
| C3 | C4 | C11 | C12 | 179.5° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | N17 | H17 | 179.9° | 179.5° |
| N17 | C3 | C4 | C11 | 0.2° | 0.4° |
| C3 | N17 | C16 | H17 | 180.0° | 180.0° |
| C3 | N17 | C16 | C11 | 0.1° | 0.3° |
| C3 | N17 | C16 | C15 | 179.3° | 179.7° |
| C4 | C11 | C16 | N17 | 0.2° | 0.0° |
| C4 | C11 | C16 | C12 | 179.4° | 180.0° |
| C4 | C11 | C16 | C15 | 179.2° | 180.0° |
| C4 | C11 | C12 | C13 | 178.9° | 180.0° |
| C11 | C4 | C5 | H5 | 1.1° | 0.1° |
| C4 | C11 | C12 | H12 | 1.1° | 0.0° |
| N17 | C16 | C11 | C15 | 179.4° | 180.0° |
| N17 | C16 | C11 | C12 | 179.6° | 180.0° |
| N17 | C16 | C15 | C14 | 179.4° | 180.0° |
| N17 | C16 | C15 | H15 | 0.6° | 0.1° |
| C16 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C16 | N17 | H17 | 179.9° | 179.7° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | N17 | H17 | 0.7° | 0.4° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H1C | C1 | H1A | H1B | 119.9° | 120.0° |
