A1A2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | S1 | sing | 1.82Å | 1.71Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| S1 | C12 | sing | 1.82Å | 1.74Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C12 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.38Å | 1.35Å | |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S1 | 112.9° | 109.0° |
| C1 | C2 | C3 | 111.6° | 110.0° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.4° |
| C1 | C2 | H3 | 108.9° | 109.4° |
| C1 | S1 | O1 | 110.7° | 108.6° |
| C1 | S1 | C12 | 101.7° | 101.3° |
| C1 | S1 | O2 | 107.6° | 108.7° |
| S1 | C1 | H1 | 108.6° | 109.6° |
| S1 | C1 | H2 | 108.6° | 109.6° |
| O1 | S1 | C12 | 108.6° | 108.7° |
| O1 | S1 | O2 | 117.3° | 119.3° |
| C2 | C3 | C4 | 113.5° | 110.6° |
| C2 | C3 | H6 | 108.4° | 109.2° |
| C2 | C3 | H5 | 108.4° | 109.2° |
| C3 | C2 | H4 | 108.9° | 109.3° |
| C3 | C2 | H3 | 108.9° | 109.4° |
| C3 | C4 | C12 | 109.8° | 110.0° |
| C3 | C4 | C5 | 108.9° | 109.4° |
| C3 | C4 | O3 | 108.1° | 109.4° |
| C4 | C3 | H6 | 108.5° | 109.2° |
| C4 | C3 | H5 | 108.5° | 109.2° |
| C12 | S1 | O2 | 109.8° | 108.7° |
| S1 | C12 | C4 | 116.2° | 109.0° |
| S1 | C12 | H15 | 107.7° | 109.5° |
| S1 | C12 | H16 | 107.7° | 109.6° |
| C12 | C4 | C5 | 108.2° | 109.4° |
| C12 | C4 | O3 | 110.2° | 109.4° |
| C4 | C12 | H15 | 107.8° | 109.6° |
| C4 | C12 | H16 | 107.8° | 109.5° |
| C5 | C4 | O3 | 111.6° | 109.3° |
| C4 | C5 | N1 | 113.3° | 109.4° |
| C4 | C5 | H9 | 108.5° | 109.5° |
| C4 | C5 | H8 | 108.5° | 109.4° |
| C4 | O3 | H7 | 109.5° | 114.0° |
| C5 | N1 | C6 | 124.0° | 119.9° |
| N1 | C5 | H9 | 108.5° | 109.5° |
| N1 | C5 | H8 | 108.5° | 109.5° |
| C5 | N1 | H10 | 105.7° | 120.1° |
| N1 | C6 | N2 | 117.3° | 120.9° |
| N1 | C6 | C9 | 122.6° | 120.8° |
| C6 | N1 | H10 | 105.7° | 120.0° |
| N2 | C6 | C9 | 120.1° | 118.3° |
| C6 | N2 | C7 | 118.6° | 121.0° |
| C6 | C9 | C10 | 138.6° | 135.1° |
| C6 | C9 | C8 | 114.4° | 118.7° |
| C9 | C10 | C11 | 107.0° | 106.8° |
| C10 | C9 | C8 | 107.1° | 106.2° |
| C9 | C10 | H12 | 126.5° | 126.6° |
| C10 | C11 | N4 | 109.3° | 109.8° |
| C11 | C10 | H12 | 126.5° | 126.6° |
| C10 | C11 | H13 | 125.3° | 125.1° |
| N2 | C7 | N3 | 127.5° | 122.7° |
| N2 | C7 | H11 | 116.3° | 118.6° |
| C9 | C8 | N4 | 108.5° | 107.2° |
| C9 | C8 | N3 | 126.2° | 118.5° |
| C11 | N4 | C8 | 108.2° | 110.0° |
| N4 | C11 | H13 | 125.4° | 125.1° |
| C11 | N4 | H14 | 125.9° | 125.0° |
| C7 | N3 | C8 | 113.2° | 120.7° |
| N3 | C7 | H11 | 116.2° | 118.7° |
| N4 | C8 | N3 | 125.3° | 134.3° |
| C8 | N4 | H14 | 125.9° | 125.0° |
| H6 | C3 | H5 | 109.5° | 109.3° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H4 | C2 | H3 | 109.5° | 109.3° |
| H9 | C5 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S1 | H1 | 120.5° | 119.8° |
| C2 | C1 | S1 | H2 | 120.5° | 119.8° |
| C2 | C1 | S1 | O1 | 167.4° | 168.6° |
| C1 | C2 | C3 | H4 | 120.3° | 120.2° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 62.3° | 70.0° |
| C2 | C1 | S1 | C12 | 52.2° | 54.3° |
| C2 | C1 | S1 | O2 | 63.2° | 60.1° |
| C1 | C2 | C3 | H6 | 177.1° | 169.7° |
| C1 | C2 | C3 | H5 | 58.3° | 50.2° |
| C2 | C1 | H1 | H2 | 118.4° | 120.2° |
| C1 | C2 | H4 | H3 | 119.0° | 119.8° |
| C1 | S1 | O1 | C12 | 110.9° | 109.4° |
| C1 | S1 | O1 | O2 | 123.9° | 125.2° |
| S1 | C1 | C2 | C3 | 61.6° | 63.7° |
| C1 | S1 | C12 | O2 | 113.8° | 114.4° |
| C1 | S1 | C12 | C4 | 50.1° | 54.3° |
| C1 | S1 | C12 | H15 | 70.9° | 174.2° |
| C1 | S1 | C12 | H16 | 171.1° | 65.6° |
| S1 | C1 | H1 | H2 | 118.5° | 120.3° |
| S1 | C1 | C2 | H4 | 58.7° | 176.2° |
| S1 | C1 | C2 | H3 | 178.1° | 56.5° |
| O1 | S1 | C12 | O2 | 129.5° | 131.3° |
| O1 | S1 | C12 | C4 | 166.9° | 168.6° |
| O1 | S1 | C12 | H15 | 45.9° | 71.5° |
| O1 | S1 | C12 | H16 | 72.1° | 48.7° |
| O1 | S1 | C1 | H1 | 46.9° | 48.8° |
| O1 | S1 | C1 | H2 | 72.1° | 71.5° |
| C2 | C3 | C4 | H6 | 120.6° | 120.3° |
| C2 | C3 | C4 | H5 | 120.6° | 120.2° |
| C2 | C3 | C4 | C12 | 57.0° | 70.0° |
| C2 | C3 | C4 | C5 | 175.3° | 169.8° |
| C2 | C3 | C4 | O3 | 63.2° | 50.2° |
| C2 | C3 | H6 | H5 | 118.1° | 119.4° |
| C3 | C2 | C1 | H1 | 58.9° | 56.2° |
| C3 | C2 | C1 | H2 | 177.9° | 176.5° |
| C3 | C2 | H4 | H3 | 119.0° | 119.7° |
| C3 | C4 | C12 | S1 | 53.9° | 63.6° |
| C3 | C4 | C12 | C5 | 118.7° | 120.2° |
| C3 | C4 | C12 | O3 | 118.9° | 120.1° |
| C3 | C4 | C5 | O3 | 119.2° | 119.7° |
| C3 | C4 | C5 | N1 | 167.4° | 180.0° |
| C4 | C3 | H6 | H5 | 118.2° | 119.4° |
| C3 | C4 | C12 | H15 | 67.1° | 176.5° |
| C3 | C4 | C12 | H16 | 174.8° | 56.3° |
| C4 | C3 | C2 | H4 | 58.1° | 169.8° |
| C4 | C3 | C2 | H3 | 177.4° | 50.2° |
| C3 | C4 | C5 | H9 | 72.1° | 60.0° |
| C3 | C4 | C5 | H8 | 46.8° | 60.0° |
| C3 | C4 | O3 | H7 | 180.0° | 180.0° |
| S1 | C12 | C4 | H15 | 120.9° | 119.9° |
| S1 | C12 | C4 | H16 | 121.0° | 119.9° |
| S1 | C12 | C4 | C5 | 172.6° | 176.2° |
| S1 | C12 | C4 | O3 | 65.0° | 56.5° |
| S1 | C12 | H15 | H16 | 116.9° | 120.2° |
| C12 | S1 | C1 | H1 | 68.3° | 65.5° |
| C12 | S1 | C1 | H2 | 172.7° | 174.1° |
| O2 | S1 | C12 | C4 | 63.7° | 60.1° |
| O2 | S1 | C12 | H15 | 175.3° | 59.8° |
| O2 | S1 | C12 | H16 | 57.3° | 180.0° |
| O2 | S1 | C1 | H1 | 176.3° | 179.9° |
| O2 | S1 | C1 | H2 | 57.3° | 59.7° |
| C12 | C4 | C5 | O3 | 121.5° | 119.7° |
| C12 | C4 | C5 | N1 | 48.1° | 59.4° |
| C12 | C4 | C3 | H6 | 177.6° | 169.8° |
| C12 | C4 | C3 | H5 | 63.6° | 50.3° |
| C4 | C12 | H15 | H16 | 117.0° | 120.2° |
| C12 | C4 | C5 | H9 | 168.6° | 179.5° |
| C12 | C4 | C5 | H8 | 72.5° | 60.5° |
| C12 | C4 | O3 | H7 | 60.0° | 59.5° |
| C4 | C5 | N1 | H9 | 120.6° | 120.0° |
| C4 | C5 | N1 | H8 | 120.6° | 119.9° |
| C4 | C5 | N1 | C6 | 79.0° | 180.0° |
| C5 | C4 | C3 | H6 | 64.1° | 49.5° |
| C5 | C4 | C3 | H5 | 54.7° | 69.9° |
| C5 | C4 | C12 | H15 | 51.7° | 56.3° |
| C5 | C4 | C12 | H16 | 66.4° | 63.9° |
| C4 | C5 | H9 | H8 | 118.3° | 120.0° |
| C4 | C5 | N1 | H10 | 159.0° | 0.0° |
| C5 | C4 | O3 | H7 | 60.2° | 60.3° |
| O3 | C4 | C5 | N1 | 73.4° | 60.3° |
| O3 | C4 | C3 | H6 | 57.4° | 70.1° |
| O3 | C4 | C3 | H5 | 176.2° | 170.4° |
| O3 | C4 | C12 | H15 | 174.0° | 63.4° |
| O3 | C4 | C12 | H16 | 55.9° | 176.4° |
| O3 | C4 | C5 | H9 | 47.2° | 59.7° |
| O3 | C4 | C5 | H8 | 166.1° | 179.7° |
| C5 | N1 | C6 | H10 | 122.0° | 180.0° |
| C5 | N1 | C6 | N2 | 9.8° | 0.1° |
| C5 | N1 | C6 | C9 | 170.3° | 180.0° |
| N1 | C5 | H9 | H8 | 118.3° | 120.1° |
| N1 | C6 | N2 | C9 | 179.9° | 179.9° |
| N1 | C6 | C9 | C10 | 0.5° | 0.1° |
| N1 | C6 | N2 | C7 | 180.0° | 179.9° |
| N1 | C6 | C9 | C8 | 179.5° | 179.9° |
| C6 | N1 | C5 | H9 | 41.5° | 60.0° |
| C6 | N1 | C5 | H8 | 160.4° | 60.1° |
| N2 | C6 | C9 | C10 | 179.3° | 180.0° |
| N2 | C6 | C9 | C8 | 0.3° | 0.0° |
| C6 | N2 | C7 | N3 | 0.7° | 0.0° |
| C6 | N2 | C7 | H11 | 179.3° | 179.9° |
| N2 | C6 | N1 | H10 | 131.8° | 179.9° |
| C6 | C9 | C10 | C8 | 179.0° | 180.0° |
| C6 | C9 | C10 | C11 | 178.6° | 180.0° |
| C9 | C6 | N2 | C7 | 0.1° | 0.0° |
| C6 | C9 | C8 | N4 | 179.7° | 179.9° |
| C6 | C9 | C8 | N3 | 0.4° | 0.1° |
| C6 | C9 | C10 | H12 | 1.4° | 0.1° |
| C9 | C6 | N1 | H10 | 48.3° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | N4 | 1.2° | 0.0° |
| C10 | C9 | C8 | N4 | 0.4° | 0.1° |
| C10 | C9 | C8 | N3 | 179.7° | 179.9° |
| C9 | C10 | C11 | H13 | 178.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.1° |
| C10 | C11 | N4 | H13 | 180.0° | 180.0° |
| C10 | C11 | N4 | C8 | 1.4° | 0.0° |
| C10 | C11 | N4 | H14 | 178.5° | 179.9° |
| N2 | C7 | N3 | H11 | 180.0° | 179.9° |
| N2 | C7 | N3 | C8 | 0.7° | 0.1° |
| C9 | C8 | N4 | C11 | 1.1° | 0.1° |
| C9 | C8 | N3 | C7 | 0.1° | 0.1° |
| C9 | C8 | N4 | N3 | 179.9° | 179.8° |
| C8 | C9 | C10 | H12 | 179.5° | 179.9° |
| C9 | C8 | N4 | H14 | 178.9° | 180.0° |
| C11 | N4 | C8 | H14 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.0° | 179.9° |
| N4 | C11 | C10 | H12 | 178.8° | 180.0° |
| C7 | N3 | C8 | N4 | 179.8° | 179.9° |
| C8 | N4 | C11 | H13 | 178.5° | 180.0° |
| C8 | N3 | C7 | H11 | 179.3° | 180.0° |
| N3 | C8 | N4 | H14 | 1.0° | 0.2° |
| H6 | C3 | C2 | H4 | 62.5° | 49.6° |
| H6 | C3 | C2 | H3 | 56.8° | 70.1° |
| H5 | C3 | C2 | H4 | 178.7° | 69.9° |
| H5 | C3 | C2 | H3 | 62.0° | 170.4° |
| H1 | C1 | C2 | H4 | 179.2° | 63.9° |
| H1 | C1 | C2 | H3 | 61.4° | 176.4° |
| H2 | C1 | C2 | H4 | 61.8° | 56.4° |
| H2 | C1 | C2 | H3 | 57.6° | 63.4° |
| H12 | C10 | C11 | H13 | 1.2° | 0.0° |
| H13 | C11 | N4 | H14 | 1.5° | 0.0° |
| H9 | C5 | N1 | H10 | 80.4° | 120.0° |
| H8 | C5 | N1 | H10 | 38.4° | 119.9° |
