A1CUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C4 | sing | 1.81Å | 1.82Å | |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.7° | 120.0° |
| O1 | C1 | C9 | 121.3° | 120.0° |
| C1 | N1 | C2 | 123.3° | 120.0° |
| N1 | C1 | C9 | 115.4° | 120.0° |
| C1 | N1 | H1 | 118.4° | 120.0° |
| N1 | C2 | C3 | 111.6° | 109.5° |
| N1 | C2 | H2 | 108.9° | 109.4° |
| N1 | C2 | H3 | 108.9° | 109.5° |
| C2 | N1 | H1 | 118.4° | 120.0° |
| C2 | C3 | S1 | 110.4° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C2 | C3 | H4 | 109.3° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C3 | S1 | C4 | 102.3° | 103.0° |
| S1 | C3 | H4 | 109.2° | 109.5° |
| S1 | C3 | H5 | 109.2° | 109.5° |
| S1 | C4 | C5 | 115.9° | 109.5° |
| S1 | C4 | H6 | 107.9° | 109.5° |
| S1 | C4 | H7 | 107.8° | 109.5° |
| C4 | C5 | C6 | 133.2° | 125.8° |
| C4 | C5 | O2 | 116.3° | 125.8° |
| C5 | C4 | H6 | 107.8° | 109.5° |
| C5 | C4 | H7 | 107.8° | 109.5° |
| C5 | C6 | C7 | 107.0° | 106.8° |
| C6 | C5 | O2 | 110.5° | 108.5° |
| C5 | C6 | H8 | 126.5° | 126.6° |
| C6 | C7 | C8 | 106.1° | 106.8° |
| C7 | C6 | H8 | 126.5° | 126.6° |
| C6 | C7 | H9 | 126.9° | 126.6° |
| C7 | C8 | O2 | 109.7° | 108.4° |
| C8 | C7 | H9 | 126.9° | 126.6° |
| C7 | C8 | H10 | 125.2° | 125.8° |
| C8 | O2 | C5 | 106.7° | 109.5° |
| O2 | C8 | H10 | 125.2° | 125.8° |
| C1 | C9 | C10 | 119.8° | 120.2° |
| C1 | C9 | C14 | 121.4° | 120.2° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C10 | C9 | C14 | 118.7° | 119.6° |
| C9 | C10 | H11 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C11 | C10 | H11 | 119.8° | 120.1° |
| C10 | C11 | H12 | 119.9° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.3° |
| C12 | C11 | H12 | 119.9° | 119.9° |
| C11 | C12 | H13 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H13 | 120.0° | 119.8° |
| C12 | C13 | H14 | 119.8° | 119.9° |
| C13 | C14 | C9 | 120.5° | 119.9° |
| C14 | C13 | H14 | 119.9° | 119.9° |
| C13 | C14 | H15 | 119.8° | 120.1° |
| C9 | C14 | H15 | 119.7° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C9 | 170.7° | 179.7° |
| O1 | C1 | N1 | C2 | 15.4° | 0.2° |
| O1 | C1 | C9 | C10 | 40.4° | 0.3° |
| O1 | C1 | C9 | C14 | 142.1° | 179.8° |
| O1 | C1 | N1 | H1 | 164.5° | 179.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 112.6° | 180.0° |
| N1 | C1 | C9 | C10 | 130.5° | 180.0° |
| N1 | C1 | C9 | C14 | 47.1° | 0.5° |
| C1 | N1 | C2 | H2 | 7.7° | 60.0° |
| C1 | N1 | C2 | H3 | 127.1° | 59.9° |
| N1 | C2 | C3 | H2 | 120.3° | 120.0° |
| N1 | C2 | C3 | H3 | 120.3° | 120.1° |
| N1 | C2 | C3 | S1 | 43.5° | 179.9° |
| C2 | N1 | C1 | C9 | 155.2° | 180.0° |
| N1 | C2 | H2 | H3 | 119.1° | 120.0° |
| N1 | C2 | C3 | H4 | 163.7° | 59.9° |
| N1 | C2 | C3 | H5 | 76.6° | 60.0° |
| C2 | C3 | S1 | H4 | 120.2° | 120.0° |
| C2 | C3 | S1 | H5 | 120.1° | 120.0° |
| C2 | C3 | S1 | C4 | 143.7° | 180.0° |
| C3 | C2 | H2 | H3 | 119.0° | 120.0° |
| C2 | C3 | H4 | H5 | 119.6° | 119.9° |
| C3 | C2 | N1 | H1 | 67.4° | 0.1° |
| C3 | S1 | C4 | C5 | 75.4° | 180.0° |
| S1 | C3 | C2 | H2 | 76.7° | 60.0° |
| S1 | C3 | C2 | H3 | 163.8° | 60.0° |
| S1 | C3 | H4 | H5 | 119.6° | 120.0° |
| C3 | S1 | C4 | H6 | 45.6° | 60.0° |
| C3 | S1 | C4 | H7 | 163.7° | 60.0° |
| S1 | C4 | C5 | H6 | 121.0° | 120.0° |
| S1 | C4 | C5 | H7 | 120.9° | 120.0° |
| S1 | C4 | C5 | C6 | 169.9° | 90.0° |
| S1 | C4 | C5 | O2 | 9.0° | 90.3° |
| C4 | S1 | C3 | H4 | 96.2° | 60.0° |
| C4 | S1 | C3 | H5 | 23.6° | 60.0° |
| S1 | C4 | H6 | H7 | 117.1° | 120.0° |
| C4 | C5 | C6 | O2 | 178.9° | 179.8° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C4 | C5 | O2 | C8 | 179.6° | 179.8° |
| C5 | C4 | H6 | H7 | 117.1° | 120.0° |
| C4 | C5 | C6 | H8 | 0.4° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | O2 | C8 | 0.5° | 0.4° |
| C6 | C5 | C4 | H6 | 69.1° | 150.0° |
| C6 | C5 | C4 | H7 | 49.0° | 30.0° |
| C5 | C6 | C7 | H9 | 179.5° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | O2 | 0.2° | 0.2° |
| C7 | C6 | C5 | O2 | 0.6° | 0.3° |
| C6 | C7 | C8 | H10 | 179.9° | 179.9° |
| C7 | C8 | O2 | H10 | 180.0° | 179.9° |
| C7 | C8 | O2 | C5 | 0.2° | 0.4° |
| C8 | C7 | C6 | H8 | 179.5° | 179.9° |
| O2 | C8 | C7 | H9 | 179.8° | 179.8° |
| O2 | C5 | C4 | H6 | 112.0° | 29.7° |
| O2 | C5 | C4 | H7 | 129.9° | 149.7° |
| O2 | C5 | C6 | H8 | 179.4° | 179.8° |
| C5 | O2 | C8 | H10 | 179.8° | 179.7° |
| C1 | C9 | C10 | C14 | 177.6° | 179.5° |
| C1 | C9 | C10 | C11 | 179.0° | 180.0° |
| C1 | C9 | C14 | C13 | 178.7° | 180.0° |
| C1 | C9 | C10 | H11 | 1.0° | 0.2° |
| C1 | C9 | C14 | H15 | 1.3° | 0.2° |
| C9 | C1 | N1 | H1 | 24.8° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | C9 | C14 | C13 | 1.1° | 0.5° |
| C9 | C10 | C11 | H12 | 179.3° | 179.7° |
| C10 | C9 | C14 | H15 | 178.9° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | C14 | 1.4° | 0.5° |
| C10 | C11 | C12 | H13 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C10 | H11 | 179.3° | 180.0° |
| C11 | C12 | C13 | H14 | 179.6° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.2° |
| C13 | C12 | C11 | H12 | 179.8° | 180.0° |
| C12 | C13 | C14 | H15 | 179.8° | 179.9° |
| C13 | C14 | C9 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | H13 | 179.6° | 180.0° |
| C14 | C9 | C10 | H11 | 178.6° | 179.7° |
| C9 | C14 | C13 | H14 | 179.8° | 179.9° |
| H11 | C10 | C11 | H12 | 0.7° | 0.0° |
| H12 | C11 | C12 | H13 | 0.2° | 0.0° |
| H13 | C12 | C13 | H14 | 0.4° | 0.1° |
| H14 | C13 | C14 | H15 | 0.2° | 0.0° |
| H2 | C2 | C3 | H4 | 43.4° | 60.0° |
| H2 | C2 | C3 | H5 | 163.2° | 179.9° |
| H2 | C2 | N1 | H1 | 172.3° | 120.1° |
| H3 | C2 | C3 | H4 | 76.0° | NaN° |
| H3 | C2 | C3 | H5 | 43.7° | 60.1° |
| H3 | C2 | N1 | H1 | 52.9° | 120.0° |
| H8 | C6 | C7 | H9 | 0.5° | 0.1° |
| H9 | C7 | C8 | H10 | 0.1° | 0.1° |
