A1H9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.4° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C2 | C3 | O1 | 122.0° | 120.0° |
| C2 | C3 | N1 | 115.1° | 120.0° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| O1 | C3 | N1 | 122.9° | 120.0° |
| C3 | N1 | C4 | 128.7° | 120.0° |
| C3 | N1 | H6 | 115.7° | 120.0° |
| N1 | C4 | C5 | 120.4° | 120.1° |
| N1 | C4 | C9 | 118.2° | 120.0° |
| C4 | N1 | H6 | 115.6° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | C9 | 121.4° | 119.9° |
| C4 | C5 | H7 | 119.9° | 119.9° |
| C5 | C6 | C7 | 119.8° | 120.2° |
| C6 | C5 | H7 | 119.8° | 120.0° |
| C5 | C6 | H8 | 120.1° | 119.9° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | H8 | 120.1° | 119.9° |
| C6 | C7 | H9 | 119.8° | 120.0° |
| C7 | C8 | N2 | 118.6° | 120.0° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C8 | C7 | H9 | 119.8° | 120.0° |
| N2 | C8 | C9 | 119.8° | 120.0° |
| C8 | N2 | H11 | 109.5° | 120.0° |
| C8 | N2 | H10 | 109.5° | 120.0° |
| C8 | C9 | C10 | 121.9° | 120.1° |
| C8 | C9 | C4 | 116.6° | 119.9° |
| C10 | C9 | C4 | 121.5° | 120.1° |
| C9 | C10 | H14 | 109.5° | 109.4° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H14 | C10 | H12 | 109.4° | 109.5° |
| H13 | C10 | H12 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H11 | N2 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | O1 | 3.4° | 0.0° |
| C1 | C2 | C3 | N1 | 175.2° | 179.9° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | O1 | N1 | 178.5° | 180.0° |
| C2 | C3 | N1 | C4 | 83.9° | 175.5° |
| C2 | C3 | N1 | H6 | 96.1° | 4.9° |
| C3 | C2 | C1 | H2 | 180.0° | 59.9° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 179.9° |
| C3 | C2 | H4 | H5 | 118.3° | 120.0° |
| O1 | C3 | N1 | C4 | 97.5° | 4.4° |
| O1 | C3 | N1 | H6 | 82.5° | 175.2° |
| O1 | C3 | C2 | H4 | 117.1° | 120.0° |
| O1 | C3 | C2 | H5 | 124.0° | 120.0° |
| C3 | N1 | C4 | H6 | 180.0° | 179.6° |
| C3 | N1 | C4 | C5 | 52.6° | 34.6° |
| C3 | N1 | C4 | C9 | 127.6° | 145.0° |
| N1 | C3 | C2 | H4 | 64.3° | 60.0° |
| N1 | C3 | C2 | H5 | 54.6° | 60.0° |
| N1 | C4 | C5 | C9 | 179.8° | 179.6° |
| N1 | C4 | C5 | C6 | 179.7° | 179.9° |
| N1 | C4 | C9 | C8 | 179.5° | 179.8° |
| N1 | C4 | C9 | C10 | 0.7° | 0.0° |
| N1 | C4 | C5 | H7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C9 | C8 | 0.3° | 0.6° |
| C5 | C4 | C9 | C10 | 179.5° | 179.7° |
| C5 | C4 | N1 | H6 | 127.4° | 144.9° |
| C4 | C5 | C6 | H8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C4 | C9 | 0.1° | 0.3° |
| C5 | C6 | C7 | H9 | 179.4° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.3° |
| C7 | C6 | C5 | H7 | 179.6° | 180.0° |
| C7 | C8 | N2 | C9 | 179.8° | 179.8° |
| C7 | C8 | C9 | C10 | 179.7° | 179.7° |
| C7 | C8 | C9 | C4 | 0.1° | 0.6° |
| C8 | C7 | C6 | H8 | 179.4° | 180.0° |
| C7 | C8 | N2 | H11 | 180.0° | 0.1° |
| C7 | C8 | N2 | H10 | 60.0° | 180.0° |
| N2 | C8 | C9 | C10 | 0.1° | 0.1° |
| N2 | C8 | C9 | C4 | 179.9° | 179.6° |
| N2 | C8 | C7 | H9 | 0.6° | 0.0° |
| C8 | N2 | H11 | H10 | 120.0° | 179.9° |
| C8 | C9 | C10 | C4 | 179.8° | 179.7° |
| C9 | C8 | C7 | H9 | 179.6° | 179.8° |
| C8 | C9 | C10 | H14 | 90.1° | 89.7° |
| C8 | C9 | C10 | H13 | 149.9° | 30.2° |
| C8 | C9 | C10 | H12 | 29.9° | 150.3° |
| C9 | C8 | N2 | H11 | 0.2° | 179.7° |
| C9 | C8 | N2 | H10 | 119.8° | 0.2° |
| C9 | C10 | H14 | H13 | 120.0° | 120.0° |
| C9 | C10 | H14 | H12 | 120.0° | 120.0° |
| C9 | C10 | H13 | H12 | 120.0° | 120.1° |
| C9 | C4 | N1 | H6 | 52.4° | 35.4° |
| C9 | C4 | C5 | H7 | 179.9° | 179.7° |
| C4 | C9 | C10 | H14 | 90.1° | 90.0° |
| C4 | C9 | C10 | H13 | 29.9° | 150.1° |
| C4 | C9 | C10 | H12 | 149.9° | 30.0° |
| H7 | C5 | C6 | H8 | 0.4° | 0.0° |
| H8 | C6 | C7 | H9 | 0.6° | 0.0° |
| H14 | C10 | H13 | H12 | 119.9° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.4° | 60.1° |
| H2 | C1 | C2 | H5 | 59.5° | 179.9° |
| H1 | C1 | C2 | H4 | 60.5° | 180.0° |
| H1 | C1 | C2 | H5 | 179.4° | 60.0° |
| H3 | C1 | C2 | H4 | 179.5° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 59.9° |
