A1EHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C2 | sing | 1.43Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N1 | sing | 1.47Å | 1.55Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 117.2° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C6 | C5 | H5 | 121.4° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 122.5° | 119.9° |
| C5 | C4 | H4 | 118.8° | 120.1° |
| C4 | C5 | H5 | 121.4° | 120.0° |
| C6 | C7 | C8 | 124.0° | 120.0° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | H7 | 118.0° | 120.0° |
| C4 | C3 | C8 | 120.1° | 119.9° |
| C4 | C3 | O1 | 142.2° | 120.0° |
| C3 | C4 | H4 | 118.8° | 120.0° |
| C7 | C8 | C3 | 116.1° | 119.9° |
| C8 | C7 | H7 | 118.0° | 120.0° |
| C7 | C8 | H8 | 122.0° | 120.0° |
| C8 | C3 | O1 | 97.6° | 120.0° |
| C3 | C8 | H8 | 121.9° | 120.0° |
| C3 | O1 | C2 | 119.0° | 117.0° |
| O1 | C2 | C1 | 105.7° | 109.5° |
| O1 | C2 | H11 | 110.4° | 109.5° |
| O1 | C2 | H12 | 110.4° | 109.5° |
| C2 | C1 | N1 | 109.0° | 109.5° |
| C2 | C1 | H9 | 109.6° | 109.4° |
| C2 | C1 | H10 | 109.6° | 109.5° |
| C1 | C2 | H11 | 110.4° | 109.5° |
| C1 | C2 | H12 | 110.4° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H9 | 109.6° | 109.5° |
| N1 | C1 | H10 | 109.6° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H11 | C2 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.1° | 0.1° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 177.9° | 179.7° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C8 | 2.3° | 0.1° |
| C5 | C4 | C3 | O1 | 178.7° | 179.7° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 1.2° | 0.0° |
| C4 | C3 | C8 | O1 | 177.8° | 179.7° |
| C4 | C3 | O1 | C2 | 4.6° | 180.0° |
| C3 | C4 | C5 | H5 | 177.9° | 180.0° |
| C4 | C3 | C8 | H8 | 178.8° | 180.0° |
| C7 | C8 | C3 | H8 | 180.0° | 180.0° |
| C7 | C8 | C3 | O1 | 179.0° | 179.7° |
| C8 | C7 | C6 | H6 | 179.8° | 179.9° |
| C8 | C3 | O1 | C2 | 178.6° | 0.3° |
| C8 | C3 | C4 | H4 | 177.7° | 179.7° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| C3 | O1 | C2 | C1 | 162.1° | 180.0° |
| O1 | C3 | C4 | H4 | 1.3° | 0.1° |
| O1 | C3 | C8 | H8 | 1.1° | 0.3° |
| C3 | O1 | C2 | H11 | 78.5° | 60.0° |
| C3 | O1 | C2 | H12 | 42.7° | 60.0° |
| O1 | C2 | C1 | H11 | 119.4° | 120.0° |
| O1 | C2 | C1 | H12 | 119.4° | 120.0° |
| O1 | C2 | C1 | N1 | 76.1° | 65.0° |
| O1 | C2 | C1 | H9 | 43.8° | 55.0° |
| O1 | C2 | C1 | H10 | 163.9° | 175.0° |
| O1 | C2 | H11 | H12 | 121.7° | 120.0° |
| C2 | C1 | N1 | H9 | 119.9° | 120.0° |
| C2 | C1 | N1 | H10 | 119.9° | 120.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 56.1° |
| C2 | C1 | H9 | H10 | 120.2° | 120.0° |
| C1 | C2 | H11 | H12 | 121.7° | 120.0° |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | H9 | H10 | 120.2° | 120.0° |
| N1 | C1 | C2 | H11 | 164.5° | 175.0° |
| N1 | C1 | C2 | H12 | 43.3° | 55.0° |
| H1 | N1 | C1 | H9 | 60.1° | 60.0° |
| H1 | N1 | C1 | H10 | 60.0° | 60.1° |
| H2 | N1 | C1 | H9 | 179.9° | 63.9° |
| H2 | N1 | C1 | H10 | 59.9° | 176.0° |
| H4 | C4 | C5 | H5 | 2.1° | 0.2° |
| H5 | C5 | C6 | H6 | 0.8° | 0.1° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H9 | C1 | C2 | H11 | 75.6° | 65.0° |
| H9 | C1 | C2 | H12 | 163.3° | 175.0° |
| H10 | C1 | C2 | H11 | 44.5° | 55.0° |
| H10 | C1 | C2 | H12 | 76.6° | 64.9° |
