A1CUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.28Å | 1.28Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C3 | sing | 1.35Å | 1.39Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C2 | C5 | sing | 1.51Å | 1.47Å | |
| N2 | C6 | sing | 1.40Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | 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 | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 119.2° | 119.4° |
| C1 | C2 | C5 | 117.6° | 119.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | N2 | 121.3° | 121.4° |
| N1 | C2 | C5 | 122.4° | 121.2° |
| N1 | N2 | C3 | 123.4° | 120.4° |
| N1 | N2 | C6 | 114.3° | 119.8° |
| N2 | C3 | O1 | 123.4° | 120.2° |
| N2 | C3 | C4 | 117.3° | 119.5° |
| C3 | N2 | C6 | 122.2° | 119.8° |
| O1 | C3 | C4 | 119.2° | 120.3° |
| C3 | C4 | C5 | 115.4° | 109.1° |
| C3 | C4 | H4 | 108.0° | 109.6° |
| C3 | C4 | H5 | 108.0° | 109.5° |
| C4 | C5 | C2 | 114.1° | 109.5° |
| C4 | C5 | H6 | 108.3° | 109.5° |
| C4 | C5 | H7 | 108.3° | 109.5° |
| C5 | C4 | H4 | 108.0° | 109.5° |
| C5 | C4 | H5 | 107.9° | 109.6° |
| C2 | C5 | H6 | 108.3° | 109.4° |
| C2 | C5 | H7 | 108.3° | 109.4° |
| N2 | C6 | C7 | 120.4° | 120.1° |
| N2 | C6 | C11 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C7 | C6 | C11 | 119.3° | 119.9° |
| C6 | C7 | H8 | 120.0° | 120.1° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C8 | C7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H9 | 119.7° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.2° |
| C9 | C8 | H9 | 119.7° | 120.0° |
| C8 | C9 | H10 | 120.4° | 119.9° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | H10 | 120.4° | 119.9° |
| C9 | C10 | H11 | 119.8° | 119.9° |
| C10 | C11 | C6 | 120.3° | 119.9° |
| C11 | C10 | H11 | 119.8° | 120.0° |
| C10 | C11 | H12 | 119.8° | 120.0° |
| C6 | C11 | H12 | 119.9° | 120.1° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C5 | 169.5° | 179.9° |
| C1 | C2 | N1 | N2 | 178.9° | 179.9° |
| C1 | C2 | C5 | C4 | 164.3° | 145.9° |
| C1 | C2 | C5 | H6 | 75.0° | 94.1° |
| C1 | C2 | C5 | H7 | 43.6° | 25.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | N2 | C3 | 0.9° | 19.2° |
| N1 | C2 | C5 | C4 | 26.0° | 34.3° |
| C2 | N1 | N2 | C6 | 179.3° | 160.8° |
| N1 | C2 | C5 | H6 | 94.6° | 85.8° |
| N1 | C2 | C5 | H7 | 146.7° | 154.3° |
| N1 | C2 | C1 | H1 | 0.0° | 0.0° |
| N1 | C2 | C1 | H2 | 120.0° | 120.1° |
| N1 | C2 | C1 | H3 | 120.0° | 119.9° |
| N1 | N2 | C3 | C6 | 178.3° | 180.0° |
| N1 | N2 | C3 | O1 | 179.5° | 179.6° |
| N1 | N2 | C3 | C4 | 2.8° | 0.5° |
| N2 | N1 | C2 | C5 | 11.6° | 0.3° |
| N1 | N2 | C6 | C7 | 54.3° | 48.5° |
| N1 | N2 | C6 | C11 | 125.9° | 131.3° |
| N2 | C3 | O1 | C4 | 176.6° | 179.9° |
| N2 | C3 | C4 | C5 | 17.5° | 32.8° |
| C3 | N2 | C6 | C7 | 124.1° | 131.4° |
| C3 | N2 | C6 | C11 | 55.6° | 48.8° |
| N2 | C3 | C4 | H4 | 138.4° | 152.7° |
| N2 | C3 | C4 | H5 | 103.4° | 87.1° |
| O1 | C3 | C4 | C5 | 165.6° | 147.1° |
| O1 | C3 | N2 | C6 | 1.2° | 0.4° |
| O1 | C3 | C4 | H4 | 44.8° | 27.2° |
| O1 | C3 | C4 | H5 | 73.5° | 93.0° |
| C3 | C4 | C5 | H4 | 120.9° | 119.9° |
| C3 | C4 | C5 | H5 | 120.9° | 119.9° |
| C3 | C4 | C5 | C2 | 27.8° | 47.1° |
| C4 | C3 | N2 | C6 | 175.5° | 179.5° |
| C3 | C4 | C5 | H6 | 92.9° | 72.9° |
| C3 | C4 | C5 | H7 | 148.4° | 167.1° |
| C3 | C4 | H4 | H5 | 117.4° | 120.2° |
| C4 | C5 | C2 | H6 | 120.7° | 120.0° |
| C4 | C5 | C2 | H7 | 120.7° | 120.0° |
| C4 | C5 | H6 | H7 | 117.9° | 120.1° |
| C5 | C4 | H4 | H5 | 117.3° | 120.2° |
| C2 | C5 | H6 | H7 | 117.9° | 119.9° |
| C5 | C2 | C1 | H1 | 170.0° | 179.9° |
| C5 | C2 | C1 | H2 | 50.0° | 60.0° |
| C5 | C2 | C1 | H3 | 70.0° | 59.9° |
| C2 | C5 | C4 | H4 | 148.6° | 167.1° |
| C2 | C5 | C4 | H5 | 93.1° | 72.8° |
| N2 | C6 | C7 | C11 | 179.7° | 179.8° |
| N2 | C6 | C7 | C8 | 178.9° | 179.7° |
| N2 | C6 | C11 | C10 | 178.9° | 179.7° |
| N2 | C6 | C7 | H8 | 1.1° | 0.2° |
| N2 | C6 | C11 | H12 | 1.1° | 0.2° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.1° |
| C7 | C6 | C11 | C10 | 0.9° | 0.1° |
| C6 | C7 | C8 | H9 | 179.3° | 180.0° |
| C7 | C6 | C11 | H12 | 179.2° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C6 | C11 | 0.8° | 0.1° |
| C7 | C8 | C9 | H10 | 179.4° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | C7 | H8 | 179.3° | 180.0° |
| C8 | C9 | C10 | H11 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.8° | 0.0° |
| C10 | C9 | C8 | H9 | 179.3° | 180.0° |
| C9 | C10 | C11 | H12 | 179.2° | 180.0° |
| C10 | C11 | C6 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | H10 | 179.3° | 180.0° |
| C11 | C6 | C7 | H8 | 179.2° | 180.0° |
| C6 | C11 | C10 | H11 | 179.2° | 180.0° |
| H6 | C5 | C4 | H4 | 28.0° | 47.1° |
| H6 | C5 | C4 | H5 | 146.2° | 167.2° |
| H7 | C5 | C4 | H4 | 90.7° | 73.0° |
| H7 | C5 | C4 | H5 | 27.5° | 47.2° |
| H8 | C7 | C8 | H9 | 0.7° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H9 | C8 | C9 | H10 | 0.7° | 0.0° |
| H10 | C9 | C10 | H11 | 0.7° | 0.0° |
| H11 | C10 | C11 | H12 | 0.8° | 0.1° |
