A1H9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.36Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.37Å | 1.33Å | |
| C2 | C3 | doub | 1.35Å | 1.38Å | |
| C3 | N2 | sing | 1.41Å | 1.38Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.42Å | 1.41Å | |
| C12 | O2 | doub | 1.22Å | 1.36Å | |
| C12 | N3 | sing | 1.35Å | 1.33Å | |
| C1 | N3 | sing | 1.35Å | 1.33Å | |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 116.4° | 119.5° |
| O1 | C1 | N3 | 116.5° | 119.5° |
| C1 | N1 | C2 | 116.4° | 120.6° |
| N1 | C1 | N3 | 127.1° | 121.0° |
| C1 | N1 | H14 | 121.8° | 119.7° |
| N1 | C2 | C3 | 121.2° | 119.6° |
| N1 | C2 | H2 | 119.4° | 120.2° |
| C2 | N1 | H14 | 121.8° | 119.7° |
| C2 | C3 | N2 | 120.0° | 120.5° |
| C2 | C3 | C12 | 118.2° | 119.0° |
| C3 | C2 | H2 | 119.4° | 120.2° |
| C3 | N2 | C4 | 123.0° | 120.0° |
| N2 | C3 | C12 | 121.8° | 120.5° |
| C3 | N2 | H3 | 106.0° | 120.0° |
| N2 | C4 | C5 | 110.1° | 109.5° |
| N2 | C4 | H4 | 109.3° | 109.5° |
| N2 | C4 | H5 | 109.3° | 109.4° |
| C4 | N2 | H3 | 106.0° | 120.0° |
| C4 | C5 | C6 | 113.4° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C5 | C4 | H5 | 109.3° | 109.4° |
| C4 | C5 | H7 | 108.5° | 109.4° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | C11 | 120.5° | 119.9° |
| C6 | C5 | H7 | 108.5° | 109.5° |
| C6 | C5 | H6 | 108.5° | 109.5° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C7 | C6 | C11 | 118.2° | 120.0° |
| C6 | C7 | H8 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C8 | C7 | H8 | 119.7° | 120.0° |
| C7 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.3° | 120.0° |
| C9 | C10 | H11 | 120.4° | 120.0° |
| C10 | C9 | H10 | 120.1° | 120.0° |
| C10 | C11 | C6 | 121.7° | 120.0° |
| C11 | C10 | H11 | 120.3° | 120.0° |
| C10 | C11 | H12 | 119.2° | 120.0° |
| C3 | C12 | O2 | 121.8° | 120.3° |
| C3 | C12 | N3 | 120.1° | 119.4° |
| O2 | C12 | N3 | 118.0° | 120.3° |
| C12 | N3 | C1 | 116.9° | 120.4° |
| C12 | N3 | H15 | 121.6° | 119.8° |
| C1 | N3 | H15 | 121.5° | 119.8° |
| C6 | C11 | H12 | 119.2° | 120.1° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H7 | C5 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N3 | 179.8° | 179.9° |
| O1 | C1 | N1 | C2 | 179.7° | 180.0° |
| O1 | C1 | N3 | C12 | 179.9° | 179.4° |
| O1 | C1 | N1 | H14 | 0.3° | 0.4° |
| O1 | C1 | N3 | H15 | 0.1° | 0.0° |
| C1 | N1 | C2 | H14 | 180.0° | 179.6° |
| C1 | N1 | C2 | C3 | 0.9° | 0.3° |
| N1 | C1 | N3 | C12 | 0.1° | 0.5° |
| C1 | N1 | C2 | H2 | 179.1° | 179.7° |
| N1 | C1 | N3 | H15 | 179.9° | 180.0° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | N2 | 179.6° | 180.0° |
| N1 | C2 | C3 | C12 | 1.3° | 0.1° |
| C2 | N1 | C1 | N3 | 0.1° | 0.0° |
| C2 | C3 | N2 | C12 | 178.2° | 179.9° |
| C2 | C3 | N2 | C4 | 120.0° | 179.9° |
| C2 | C3 | C12 | O2 | 179.3° | 179.7° |
| C2 | C3 | C12 | N3 | 1.1° | 0.4° |
| C2 | C3 | N2 | H3 | 118.1° | 0.1° |
| C3 | C2 | N1 | H14 | 179.2° | 180.0° |
| C3 | N2 | C4 | H3 | 121.8° | 180.0° |
| C3 | N2 | C4 | C5 | 106.6° | 180.0° |
| N2 | C3 | C12 | O2 | 1.1° | 0.3° |
| N2 | C3 | C12 | N3 | 179.3° | 179.5° |
| C3 | N2 | C4 | H4 | 13.5° | 60.0° |
| C3 | N2 | C4 | H5 | 133.3° | 60.0° |
| N2 | C3 | C2 | H2 | 0.4° | 0.0° |
| N2 | C4 | C5 | H4 | 120.1° | 120.0° |
| N2 | C4 | C5 | H5 | 120.1° | 120.0° |
| N2 | C4 | C5 | C6 | 128.2° | 180.0° |
| C4 | N2 | C3 | C12 | 61.8° | 0.0° |
| N2 | C4 | H4 | H5 | 119.7° | 120.0° |
| N2 | C4 | C5 | H7 | 7.6° | 60.0° |
| N2 | C4 | C5 | H6 | 111.2° | 59.9° |
| C4 | C5 | C6 | H7 | 120.6° | 120.0° |
| C4 | C5 | C6 | H6 | 120.6° | 120.1° |
| C4 | C5 | C6 | C7 | 36.6° | 90.0° |
| C4 | C5 | C6 | C11 | 143.7° | 90.3° |
| C5 | C4 | H4 | H5 | 119.7° | 120.0° |
| C4 | C5 | H7 | H6 | 118.2° | 119.9° |
| C5 | C4 | N2 | H3 | 131.6° | 0.0° |
| C5 | C6 | C7 | C11 | 179.7° | 179.7° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.2° | 180.0° |
| C6 | C5 | C4 | H4 | 111.7° | 60.0° |
| C6 | C5 | C4 | H5 | 8.1° | 60.0° |
| C6 | C5 | H7 | H6 | 118.2° | 120.1° |
| C5 | C6 | C7 | H8 | 0.1° | 0.0° |
| C5 | C6 | C11 | H12 | 0.8° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C11 | C10 | 1.1° | 0.3° |
| C7 | C6 | C5 | H7 | 84.0° | 30.0° |
| C7 | C6 | C5 | H6 | 157.2° | 150.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C7 | C6 | C11 | H12 | 178.9° | 179.7° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C7 | C6 | C11 | 0.2° | 0.3° |
| C7 | C8 | C9 | H10 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 1.1° | 0.2° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C8 | C9 | C10 | H11 | 178.9° | 179.8° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.5° | 0.0° |
| C10 | C9 | C8 | H9 | 179.7° | 179.8° |
| C9 | C10 | C11 | H12 | 178.4° | 180.0° |
| C10 | C11 | C6 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 178.9° | 180.0° |
| C3 | C12 | O2 | N3 | 179.7° | 179.9° |
| C3 | C12 | N3 | C1 | 0.4° | 0.7° |
| C12 | C3 | C2 | H2 | 178.7° | 180.0° |
| C12 | C3 | N2 | H3 | 60.0° | 180.0° |
| C3 | C12 | N3 | H15 | 179.6° | 179.8° |
| O2 | C12 | N3 | C1 | 179.9° | 179.4° |
| O2 | C12 | N3 | H15 | 0.1° | 0.1° |
| C12 | N3 | C1 | H15 | 180.0° | 179.5° |
| N3 | C1 | N1 | H14 | 179.9° | 179.7° |
| C11 | C6 | C5 | H7 | 95.7° | 149.7° |
| C11 | C6 | C5 | H6 | 23.1° | 29.7° |
| C11 | C6 | C7 | H8 | 179.8° | 179.7° |
| C6 | C11 | C10 | H11 | 178.5° | 179.9° |
| H4 | C4 | C5 | H7 | 127.7° | 60.1° |
| H4 | C4 | C5 | H6 | 8.9° | 179.9° |
| H4 | C4 | N2 | H3 | 108.3° | 120.0° |
| H5 | C4 | C5 | H7 | 112.5° | 179.9° |
| H5 | C4 | C5 | H6 | 128.7° | 60.1° |
| H5 | C4 | N2 | H3 | 11.5° | 120.0° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H9 | C8 | C9 | H10 | 0.3° | 0.0° |
| H11 | C10 | C11 | H12 | 1.5° | 0.1° |
| H11 | C10 | C9 | H10 | 1.1° | 0.0° |
| H2 | C2 | N1 | H14 | 0.8° | 0.1° |
