A1C4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C5 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.52Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N2 | C12 | sing | 1.45Å | 1.46Å | |
| N2 | C7 | doub | 1.28Å | 1.27Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.38Å | |
| N1 | C6 | sing | 1.40Å | 1.44Å | |
| C7 | S1 | sing | 1.76Å | 1.76Å | |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | S1 | sing | 1.81Å | 1.82Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.50Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C5 | C4 | 120.9° | 120.0° |
| C9 | C5 | C6 | 120.7° | 120.1° |
| C5 | C9 | H10 | 109.5° | 109.4° |
| C5 | C9 | H8 | 109.4° | 109.5° |
| C5 | C9 | H9 | 109.5° | 109.5° |
| C12 | C11 | C10 | 111.1° | 109.1° |
| C11 | C12 | N2 | 114.2° | 112.7° |
| C12 | C11 | H14 | 109.1° | 109.6° |
| C12 | C11 | H13 | 109.0° | 109.6° |
| C11 | C12 | H15 | 108.3° | 108.8° |
| C11 | C12 | H16 | 108.3° | 108.8° |
| C11 | C10 | S1 | 112.3° | 107.9° |
| C11 | C10 | H12 | 108.8° | 109.8° |
| C11 | C10 | H11 | 108.7° | 109.8° |
| C10 | C11 | H14 | 109.1° | 109.3° |
| C10 | C11 | H13 | 109.1° | 109.6° |
| C12 | N2 | C7 | 122.9° | 128.5° |
| N2 | C12 | H15 | 108.3° | 109.0° |
| N2 | C12 | H16 | 108.3° | 108.6° |
| N2 | C7 | N1 | 120.2° | 117.9° |
| N2 | C7 | S1 | 128.0° | 124.1° |
| C4 | C5 | C6 | 117.9° | 119.9° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C5 | C4 | H3 | 119.5° | 120.0° |
| C5 | C6 | N1 | 117.4° | 120.1° |
| C5 | C6 | C1 | 121.7° | 119.9° |
| C7 | N1 | C6 | 129.7° | 120.0° |
| N1 | C7 | S1 | 111.7° | 118.0° |
| C7 | N1 | H4 | 115.1° | 120.0° |
| N1 | C6 | C1 | 120.2° | 120.0° |
| C6 | N1 | H4 | 115.2° | 119.9° |
| C7 | S1 | C10 | 101.4° | 99.7° |
| C4 | C3 | C2 | 120.0° | 120.2° |
| C3 | C4 | H3 | 119.6° | 120.0° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| C6 | C1 | C2 | 117.6° | 119.9° |
| C6 | C1 | C8 | 122.3° | 120.1° |
| S1 | C10 | H12 | 108.7° | 109.8° |
| S1 | C10 | H11 | 108.8° | 109.8° |
| C3 | C2 | C1 | 121.3° | 120.1° |
| C3 | C2 | H1 | 119.3° | 120.0° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C2 | C1 | C8 | 120.1° | 120.0° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| C1 | C8 | H6 | 109.5° | 109.5° |
| C1 | C8 | H7 | 109.5° | 109.5° |
| C1 | C8 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.4° |
| H6 | C8 | H5 | 109.5° | 109.4° |
| H7 | C8 | H5 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.8° |
| H14 | C11 | H13 | 109.5° | 109.6° |
| H15 | C12 | H16 | 109.4° | 108.8° |
| H10 | C9 | H8 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C5 | C4 | C6 | 171.7° | 179.9° |
| C9 | C5 | C6 | N1 | 8.8° | 0.1° |
| C9 | C5 | C4 | C3 | 178.4° | 179.9° |
| C9 | C5 | C6 | C1 | 179.2° | 179.9° |
| C9 | C5 | C4 | H3 | 1.6° | 0.3° |
| C5 | C9 | H10 | H8 | 120.0° | 120.0° |
| C5 | C9 | H10 | H9 | 120.0° | 120.0° |
| C5 | C9 | H8 | H9 | 120.0° | 120.0° |
| C12 | C11 | C10 | H14 | 120.2° | 119.8° |
| C12 | C11 | C10 | H13 | 120.2° | 120.0° |
| C11 | C12 | N2 | H15 | 120.7° | 120.9° |
| C11 | C12 | N2 | H16 | 120.7° | 120.7° |
| C11 | C12 | N2 | C7 | 31.0° | 19.8° |
| C12 | C11 | C10 | S1 | 58.6° | 70.9° |
| C12 | C11 | C10 | H12 | 179.0° | 48.8° |
| C12 | C11 | C10 | H11 | 61.8° | 169.5° |
| C12 | C11 | H14 | H13 | 119.3° | 120.3° |
| C11 | C12 | H15 | H16 | 117.8° | 118.4° |
| C10 | C11 | C12 | N2 | 61.6° | 55.7° |
| C11 | C10 | S1 | C7 | 27.6° | 47.3° |
| C11 | C10 | S1 | H12 | 120.4° | 119.6° |
| C11 | C10 | S1 | H11 | 120.4° | 119.6° |
| C11 | C10 | H12 | H11 | 118.7° | 120.8° |
| C10 | C11 | H14 | H13 | 119.3° | 120.2° |
| C10 | C11 | C12 | H15 | 59.2° | 176.7° |
| C10 | C11 | C12 | H16 | 177.7° | 64.9° |
| C12 | N2 | C7 | N1 | 179.6° | 178.5° |
| C12 | N2 | C7 | S1 | 0.0° | 1.8° |
| N2 | C12 | C11 | H14 | 58.7° | 64.0° |
| N2 | C12 | C11 | H13 | 178.2° | 175.7° |
| N2 | C12 | H15 | H16 | 117.8° | 118.3° |
| N2 | C7 | N1 | S1 | 179.7° | 179.7° |
| N2 | C7 | N1 | C6 | 158.7° | 5.5° |
| N2 | C7 | S1 | C10 | 1.4° | 15.2° |
| N2 | C7 | N1 | H4 | 21.2° | 174.8° |
| C7 | N2 | C12 | H15 | 89.8° | 140.8° |
| C7 | N2 | C12 | H16 | 151.7° | 100.8° |
| C4 | C5 | C6 | N1 | 179.5° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 9.1° | 0.0° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C5 | C4 | C3 | H2 | 177.8° | 179.8° |
| C4 | C5 | C9 | H10 | 94.3° | 95.8° |
| C4 | C5 | C9 | H8 | 145.7° | 144.2° |
| C4 | C5 | C9 | H9 | 25.7° | 24.2° |
| C5 | C6 | N1 | C7 | 133.3° | 61.2° |
| C5 | C6 | N1 | C1 | 170.6° | 180.0° |
| C6 | C5 | C4 | C3 | 6.6° | 0.0° |
| C5 | C6 | C1 | C2 | 6.8° | 0.0° |
| C5 | C6 | C1 | C8 | 175.0° | 180.0° |
| C5 | C6 | N1 | H4 | 46.7° | 119.0° |
| C6 | C5 | C4 | H3 | 173.4° | 179.7° |
| C6 | C5 | C9 | H10 | 94.2° | 84.3° |
| C6 | C5 | C9 | H8 | 25.8° | 35.7° |
| C6 | C5 | C9 | H9 | 145.8° | 155.8° |
| C7 | N1 | C6 | H4 | 180.0° | 179.8° |
| C7 | N1 | C6 | C1 | 56.1° | 118.8° |
| N1 | C7 | S1 | C10 | 178.3° | 165.1° |
| C6 | N1 | C7 | S1 | 21.6° | 174.2° |
| N1 | C6 | C1 | C2 | 177.0° | 180.0° |
| N1 | C6 | C1 | C8 | 4.9° | 0.0° |
| S1 | C7 | N1 | H4 | 158.4° | 5.5° |
| C7 | S1 | C10 | H12 | 148.1° | 72.3° |
| C7 | S1 | C10 | H11 | 92.8° | 166.9° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C6 | C1 | C2 | C8 | 178.2° | 179.9° |
| C1 | C6 | N1 | H4 | 123.9° | 61.0° |
| C6 | C1 | C8 | H6 | 91.0° | 84.7° |
| C6 | C1 | C8 | H7 | 149.0° | 155.4° |
| C6 | C1 | C8 | H5 | 29.0° | 35.3° |
| C6 | C1 | C2 | H1 | 177.9° | 180.0° |
| S1 | C10 | H12 | H11 | 118.7° | 120.8° |
| S1 | C10 | C11 | H14 | 61.6° | 48.9° |
| S1 | C10 | C11 | H13 | 178.8° | 169.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C8 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 177.8° | 179.7° |
| C2 | C1 | C8 | H6 | 90.9° | 95.3° |
| C2 | C1 | C8 | H7 | 29.1° | 24.7° |
| C2 | C1 | C8 | H5 | 149.1° | 144.7° |
| C1 | C2 | C3 | H2 | 179.8° | 179.8° |
| C1 | C8 | H6 | H7 | 120.0° | 120.0° |
| C1 | C8 | H6 | H5 | 120.0° | 120.0° |
| C1 | C8 | H7 | H5 | 120.0° | 120.1° |
| C8 | C1 | C2 | H1 | 0.3° | 0.1° |
| H3 | C4 | C3 | H2 | 2.2° | 0.0° |
| H6 | C8 | H7 | H5 | 120.0° | 119.9° |
| H12 | C10 | C11 | H14 | 58.8° | 168.6° |
| H12 | C10 | C11 | H13 | 60.7° | 71.3° |
| H11 | C10 | C11 | H14 | 177.9° | 70.7° |
| H11 | C10 | C11 | H13 | 58.4° | 49.5° |
| H14 | C11 | C12 | H15 | 179.4° | 57.1° |
| H14 | C11 | C12 | H16 | 62.0° | 175.5° |
| H13 | C11 | C12 | H15 | 61.1° | 63.2° |
| H13 | C11 | C12 | H16 | 57.5° | 55.2° |
| H1 | C2 | C3 | H2 | 0.1° | 0.3° |
| H10 | C9 | H8 | H9 | 120.0° | 120.0° |
