A1CUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.35Å | 1.37Å | |
| C8 | S1 | doub | 1.71Å | 1.69Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C1 | C2 | C7 | 121.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.5° | 120.1° |
| C3 | C2 | C7 | 117.7° | 119.9° |
| C2 | C3 | H4 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C4 | C3 | H4 | 119.2° | 119.9° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H5 | 120.0° | 119.9° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.1° | 119.9° |
| C6 | C5 | H6 | 120.0° | 119.9° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C6 | C7 | C2 | 120.7° | 119.9° |
| C6 | C7 | N1 | 119.5° | 120.1° |
| C7 | C6 | H7 | 119.9° | 120.0° |
| C2 | C7 | N1 | 119.8° | 120.1° |
| C7 | N1 | C8 | 127.2° | 120.0° |
| C7 | N1 | H8 | 116.4° | 120.0° |
| N1 | C8 | S1 | 122.0° | 120.0° |
| N1 | C8 | N2 | 115.3° | 120.0° |
| C8 | N1 | H8 | 116.4° | 120.0° |
| S1 | C8 | N2 | 122.7° | 120.0° |
| C8 | N2 | C9 | 124.3° | 121.0° |
| C8 | N2 | C12 | 123.5° | 121.0° |
| N2 | C9 | C10 | 109.5° | 108.4° |
| C9 | N2 | C12 | 112.2° | 118.0° |
| N2 | C9 | H10 | 109.5° | 109.6° |
| N2 | C9 | H9 | 109.5° | 109.7° |
| C9 | C10 | O1 | 111.1° | 109.2° |
| C9 | C10 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.1° | 109.6° |
| C10 | C9 | H10 | 109.5° | 109.7° |
| C10 | C9 | H9 | 109.5° | 109.7° |
| C10 | O1 | C11 | 110.9° | 114.2° |
| O1 | C10 | H11 | 109.1° | 109.5° |
| O1 | C10 | H12 | 109.1° | 109.5° |
| O1 | C11 | C12 | 112.8° | 109.2° |
| O1 | C11 | H13 | 108.7° | 109.5° |
| O1 | C11 | H14 | 108.6° | 109.5° |
| C11 | C12 | N2 | 109.9° | 108.4° |
| C11 | C12 | H15 | 109.4° | 109.7° |
| C11 | C12 | H16 | 109.4° | 109.7° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| N2 | C12 | H15 | 109.4° | 109.7° |
| N2 | C12 | H16 | 109.4° | 109.7° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.7° |
| H10 | C9 | H9 | 109.4° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C7 | C6 | 179.7° | 179.8° |
| C1 | C2 | C7 | N1 | 0.2° | 0.2° |
| C1 | C2 | C3 | H4 | 0.0° | 0.2° |
| 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 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C3 | C2 | C7 | N1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 90.0° | 89.9° |
| C3 | C2 | C1 | H2 | 150.0° | 150.0° |
| C3 | C2 | C1 | H3 | 30.0° | 30.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | H6 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H7 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.6° | 0.0° |
| C5 | C6 | C7 | N1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C7 | C2 | N1 | 179.4° | 180.0° |
| C6 | C7 | N1 | C8 | 102.7° | 38.9° |
| C7 | C6 | C5 | H6 | 179.6° | 180.0° |
| C6 | C7 | N1 | H8 | 77.3° | 141.1° |
| C2 | C7 | N1 | C8 | 77.9° | 141.1° |
| C7 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C7 | C6 | H7 | 179.4° | 180.0° |
| C2 | C7 | N1 | H8 | 102.1° | 38.9° |
| C7 | C2 | C1 | H1 | 90.0° | 90.3° |
| C7 | C2 | C1 | H2 | 30.0° | 29.7° |
| C7 | C2 | C1 | H3 | 150.0° | 149.7° |
| C7 | N1 | C8 | H8 | 180.0° | 180.0° |
| C7 | N1 | C8 | S1 | 2.9° | 2.9° |
| C7 | N1 | C8 | N2 | 175.4° | 177.0° |
| N1 | C7 | C6 | H7 | 0.0° | 0.0° |
| N1 | C8 | S1 | N2 | 178.2° | 179.9° |
| N1 | C8 | N2 | C9 | 143.8° | 174.9° |
| N1 | C8 | N2 | C12 | 37.4° | 5.1° |
| S1 | C8 | N2 | C9 | 37.9° | 5.2° |
| S1 | C8 | N2 | C12 | 140.9° | 174.9° |
| S1 | C8 | N1 | H8 | 177.1° | 177.1° |
| C8 | N2 | C9 | C12 | 178.9° | 180.0° |
| C8 | N2 | C9 | C10 | 173.3° | 129.4° |
| C8 | N2 | C12 | C11 | 124.2° | 129.4° |
| C8 | N2 | C12 | H15 | 4.2° | 110.8° |
| C8 | N2 | C12 | H16 | 115.7° | 9.7° |
| C8 | N2 | C9 | H10 | 53.3° | 9.7° |
| C8 | N2 | C9 | H9 | 66.7° | 110.8° |
| N2 | C8 | N1 | H8 | 4.6° | 3.0° |
| N2 | C9 | C10 | H10 | 120.0° | 119.7° |
| N2 | C9 | C10 | H9 | 120.0° | 119.8° |
| N2 | C9 | C10 | O1 | 52.8° | 52.3° |
| C9 | N2 | C12 | C11 | 56.8° | 50.5° |
| N2 | C9 | C10 | H11 | 173.1° | 172.2° |
| N2 | C9 | C10 | H12 | 67.5° | 67.6° |
| C9 | N2 | C12 | H15 | 176.9° | 69.2° |
| C9 | N2 | C12 | H16 | 63.2° | 170.3° |
| N2 | C9 | H10 | H9 | 120.0° | 120.5° |
| C9 | C10 | O1 | H11 | 120.3° | 119.9° |
| C9 | C10 | O1 | H12 | 120.3° | 120.0° |
| C9 | C10 | O1 | C11 | 62.9° | 62.6° |
| C10 | C9 | N2 | C12 | 7.8° | 50.5° |
| C9 | C10 | H11 | H12 | 119.3° | 120.2° |
| C10 | C9 | H10 | H9 | 120.0° | 120.6° |
| C10 | O1 | C11 | C12 | 11.1° | 62.6° |
| O1 | C10 | H11 | H12 | 119.2° | 120.1° |
| O1 | C10 | C9 | H10 | 67.2° | 172.0° |
| O1 | C10 | C9 | H9 | 172.8° | 67.5° |
| C10 | O1 | C11 | H13 | 131.6° | 57.3° |
| C10 | O1 | C11 | H14 | 109.4° | 177.5° |
| O1 | C11 | C12 | H13 | 120.5° | 119.9° |
| O1 | C11 | C12 | H14 | 120.5° | 119.9° |
| O1 | C11 | C12 | N2 | 47.9° | 52.3° |
| C11 | O1 | C10 | H11 | 176.8° | 177.5° |
| C11 | O1 | C10 | H12 | 57.3° | 57.4° |
| O1 | C11 | C12 | H15 | 168.0° | 67.5° |
| O1 | C11 | C12 | H16 | 72.1° | 172.0° |
| O1 | C11 | H13 | H14 | 118.5° | 120.2° |
| C11 | C12 | N2 | H15 | 120.0° | 119.7° |
| C11 | C12 | N2 | H16 | 120.0° | 119.7° |
| C11 | C12 | H15 | H16 | 119.8° | 120.5° |
| C12 | C11 | H13 | H14 | 118.5° | 120.2° |
| N2 | C12 | H15 | H16 | 119.8° | 120.6° |
| C12 | N2 | C9 | H10 | 127.8° | 170.3° |
| C12 | N2 | C9 | H9 | 112.2° | 69.3° |
| N2 | C12 | C11 | H13 | 72.6° | 67.6° |
| N2 | C12 | C11 | H14 | 168.4° | 172.2° |
| H11 | C10 | C9 | H10 | 53.0° | 68.1° |
| H11 | C10 | C9 | H9 | 66.9° | 52.4° |
| H12 | C10 | C9 | H10 | 172.5° | 52.1° |
| H12 | C10 | C9 | H9 | 52.6° | 172.6° |
| H15 | C12 | C11 | H13 | 47.5° | 172.7° |
| H15 | C12 | C11 | H14 | 71.5° | 52.5° |
| H16 | C12 | C11 | H13 | 167.4° | 52.2° |
| H16 | C12 | C11 | H14 | 48.4° | 68.0° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
| H5 | C4 | C5 | H6 | 0.0° | 0.0° |
| H6 | C5 | C6 | H7 | 0.4° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
