A1AI7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| S | C | sing | 1.82Å | 1.77Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| N | C4 | sing | 1.46Å | 1.46Å | |
| C5 | N | sing | 1.38Å | 1.34Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | S | sing | 1.82Å | 1.76Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O1 | 118.4° | 119.3° |
| O | S | C | 109.9° | 108.8° |
| O | S | C10 | 109.7° | 108.7° |
| O1 | S | C | 108.0° | 108.7° |
| O1 | S | C10 | 110.3° | 108.7° |
| S | C | C1 | 109.0° | 109.0° |
| C | S | C10 | 98.7° | 101.3° |
| S | C | H2 | 109.6° | 109.5° |
| S | C | H1 | 109.6° | 109.5° |
| C | C1 | C2 | 112.9° | 110.0° |
| C | C1 | H4 | 108.6° | 109.4° |
| C | C1 | H3 | 108.6° | 109.3° |
| C1 | C | H2 | 109.6° | 109.5° |
| C1 | C | H1 | 109.6° | 109.5° |
| C1 | C2 | C3 | 113.1° | 110.7° |
| C1 | C2 | H6 | 108.6° | 109.2° |
| C1 | C2 | H5 | 108.6° | 109.2° |
| C2 | C1 | H4 | 108.6° | 109.4° |
| C2 | C1 | H3 | 108.6° | 109.4° |
| C2 | C3 | C4 | 108.7° | 109.4° |
| C2 | C3 | C10 | 111.8° | 110.0° |
| C2 | C3 | H7 | 110.5° | 109.3° |
| C3 | C2 | H6 | 108.6° | 109.2° |
| C3 | C2 | H5 | 108.5° | 109.3° |
| C3 | C4 | N | 111.2° | 109.5° |
| C4 | C3 | C10 | 104.5° | 109.4° |
| C3 | C4 | H9 | 109.0° | 109.4° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C4 | C3 | H7 | 110.8° | 109.3° |
| C4 | N | C5 | 123.3° | 120.0° |
| N | C4 | H9 | 109.1° | 109.5° |
| N | C4 | H8 | 109.0° | 109.5° |
| C4 | N | H10 | 105.9° | 120.0° |
| N | C5 | N1 | 120.3° | 120.8° |
| N | C5 | C9 | 118.9° | 120.8° |
| C5 | N | H10 | 105.9° | 120.0° |
| C5 | N1 | C6 | 116.9° | 121.2° |
| N1 | C5 | C9 | 120.6° | 118.4° |
| N1 | C6 | N2 | 128.7° | 122.7° |
| N1 | C6 | H11 | 115.6° | 118.6° |
| C6 | N2 | C7 | 112.7° | 120.7° |
| N2 | C6 | H11 | 115.7° | 118.7° |
| N2 | C7 | N3 | 126.3° | 134.6° |
| N2 | C7 | C9 | 125.8° | 118.8° |
| C7 | N3 | N4 | 110.7° | 108.2° |
| N3 | C7 | C9 | 107.9° | 106.6° |
| C7 | N3 | H | 124.6° | 125.9° |
| N3 | N4 | C8 | 106.2° | 109.7° |
| N4 | N3 | H | 124.7° | 125.9° |
| N4 | C8 | C9 | 111.6° | 108.4° |
| N4 | C8 | H12 | 124.2° | 125.8° |
| C8 | C9 | C5 | 141.2° | 134.7° |
| C8 | C9 | C7 | 103.6° | 107.1° |
| C9 | C8 | H12 | 124.2° | 125.8° |
| C5 | C9 | C7 | 115.1° | 118.2° |
| C3 | C10 | S | 111.4° | 109.0° |
| C3 | C10 | H14 | 109.0° | 109.6° |
| C3 | C10 | H13 | 109.0° | 109.7° |
| C10 | C3 | H7 | 110.2° | 109.4° |
| S | C10 | H14 | 109.0° | 109.6° |
| S | C10 | H13 | 109.0° | 109.5° |
| H9 | C4 | H8 | 109.5° | 109.4° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.2° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O1 | C | 125.7° | 125.4° |
| O | S | O1 | C10 | 127.5° | 125.2° |
| O | S | C | C10 | 114.7° | 114.4° |
| O | S | C | C1 | 175.4° | 168.7° |
| O | S | C10 | C3 | 174.6° | 168.7° |
| O | S | C10 | H14 | 65.1° | 48.9° |
| O | S | C10 | H13 | 54.3° | 71.3° |
| O | S | C | H2 | 64.6° | 71.5° |
| O | S | C | H1 | 55.5° | 48.8° |
| O1 | S | C | C10 | 114.7° | 114.3° |
| O1 | S | C | C1 | 54.0° | 60.0° |
| O1 | S | C10 | C3 | 53.2° | 60.0° |
| O1 | S | C10 | H14 | 67.1° | 179.9° |
| O1 | S | C10 | H13 | 173.5° | 59.9° |
| O1 | S | C | H2 | 66.0° | 59.8° |
| O1 | S | C | H1 | 173.9° | 179.9° |
| S | C | C1 | H2 | 119.9° | 119.8° |
| S | C | C1 | H1 | 119.9° | 119.9° |
| S | C | C1 | C2 | 64.3° | 63.6° |
| C | S | C10 | C3 | 59.7° | 54.3° |
| C | S | C10 | H14 | 180.0° | 65.6° |
| C | S | C10 | H13 | 60.6° | 174.3° |
| S | C | C1 | H4 | 56.1° | 176.2° |
| S | C | C1 | H3 | 175.2° | 56.4° |
| S | C | H2 | H1 | 120.2° | 120.2° |
| C | C1 | C2 | H4 | 120.5° | 120.2° |
| C | C1 | C2 | H3 | 120.5° | 120.0° |
| C | C1 | C2 | C3 | 59.1° | 69.9° |
| C1 | C | S | C10 | 60.8° | 54.3° |
| C | C1 | C2 | H6 | 179.6° | 50.3° |
| C | C1 | C2 | H5 | 61.5° | 169.7° |
| C | C1 | H4 | H3 | 118.5° | 119.7° |
| C1 | C | H2 | H1 | 120.2° | 120.2° |
| C1 | C2 | C3 | H6 | 120.5° | 120.3° |
| C1 | C2 | C3 | H5 | 120.6° | 120.3° |
| C1 | C2 | C3 | C4 | 170.6° | 169.8° |
| C1 | C2 | C3 | C10 | 55.7° | 70.0° |
| C1 | C2 | C3 | H7 | 67.6° | 50.2° |
| C1 | C2 | H6 | H5 | 118.4° | 119.4° |
| C2 | C1 | H4 | H3 | 118.5° | 119.8° |
| C2 | C1 | C | H2 | 175.7° | 176.5° |
| C2 | C1 | C | H1 | 55.6° | 56.2° |
| C2 | C3 | C4 | C10 | 119.5° | 120.6° |
| C2 | C3 | C4 | H7 | 121.7° | 119.6° |
| C2 | C3 | C4 | N | 174.1° | 64.4° |
| C2 | C3 | C10 | H7 | 123.4° | 120.1° |
| C2 | C3 | C10 | S | 60.0° | 63.7° |
| C2 | C3 | C4 | H9 | 65.6° | 55.6° |
| C2 | C3 | C4 | H8 | 53.9° | 175.5° |
| C2 | C3 | C10 | H14 | 179.7° | 56.2° |
| C2 | C3 | C10 | H13 | 60.3° | 176.5° |
| C3 | C2 | H6 | H5 | 118.3° | 119.5° |
| C3 | C2 | C1 | H4 | 61.4° | 169.9° |
| C3 | C2 | C1 | H3 | 179.6° | 50.1° |
| C3 | C4 | N | H9 | 120.2° | 120.0° |
| C3 | C4 | N | H8 | 120.2° | 120.0° |
| C3 | C4 | N | C5 | 74.5° | 180.0° |
| C4 | C3 | C10 | H7 | 119.2° | 119.7° |
| C4 | C3 | C10 | S | 177.5° | 176.2° |
| C3 | C4 | H9 | H8 | 119.2° | 119.9° |
| C4 | C3 | C10 | H14 | 62.3° | 64.0° |
| C4 | C3 | C10 | H13 | 57.2° | 56.3° |
| C4 | C3 | C2 | H6 | 68.9° | 69.9° |
| C4 | C3 | C2 | H5 | 50.0° | 49.5° |
| C3 | C4 | N | H10 | 163.6° | 0.0° |
| C4 | N | C5 | H10 | 121.9° | 180.0° |
| C4 | N | C5 | N1 | 1.4° | 0.0° |
| C4 | N | C5 | C9 | 175.0° | 180.0° |
| N | C4 | C3 | C10 | 54.6° | 175.0° |
| N | C4 | H9 | H8 | 119.2° | 120.1° |
| N | C4 | C3 | H7 | 64.2° | 55.2° |
| N | C5 | N1 | C9 | 176.3° | 180.0° |
| N | C5 | N1 | C6 | 177.7° | 180.0° |
| N | C5 | C9 | C8 | 0.6° | 0.0° |
| N | C5 | C9 | C7 | 178.2° | 180.0° |
| C5 | N | C4 | H9 | 45.7° | 60.0° |
| C5 | N | C4 | H8 | 165.3° | 60.0° |
| C5 | N1 | C6 | N2 | 1.3° | 0.0° |
| N1 | C5 | C9 | C8 | 177.0° | 180.0° |
| N1 | C5 | C9 | C7 | 1.8° | 0.0° |
| C5 | N1 | C6 | H11 | 178.6° | 180.0° |
| N1 | C5 | N | H10 | 123.3° | 180.0° |
| N1 | C6 | N2 | H11 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 3.2° | 0.0° |
| C6 | N1 | C5 | C9 | 1.4° | 0.0° |
| C6 | N2 | C7 | N3 | 177.2° | 180.0° |
| C6 | N2 | C7 | C9 | 2.6° | 0.0° |
| N2 | C7 | N3 | C9 | 179.8° | 180.0° |
| N2 | C7 | N3 | N4 | 179.4° | 180.0° |
| N2 | C7 | C9 | C8 | 179.6° | 180.0° |
| N2 | C7 | C9 | C5 | 0.3° | 0.0° |
| N2 | C7 | N3 | H | 0.6° | 0.0° |
| C7 | N2 | C6 | H11 | 176.8° | 180.0° |
| C7 | N3 | N4 | H | 180.0° | 180.0° |
| C7 | N3 | N4 | C8 | 0.4° | 0.0° |
| N3 | C7 | C9 | C8 | 0.2° | 0.0° |
| N3 | C7 | C9 | C5 | 179.5° | 180.0° |
| N3 | N4 | C8 | C9 | 0.2° | 0.0° |
| N4 | N3 | C7 | C9 | 0.4° | 0.0° |
| N3 | N4 | C8 | H12 | 179.8° | 180.0° |
| N4 | C8 | C9 | H12 | 180.0° | 179.9° |
| N4 | C8 | C9 | C5 | 178.9° | 180.0° |
| N4 | C8 | C9 | C7 | 0.0° | 0.0° |
| C8 | N4 | N3 | H | 179.6° | 180.0° |
| C8 | C9 | C5 | C7 | 178.8° | 180.0° |
| C5 | C9 | C8 | H12 | 1.1° | 0.0° |
| C9 | C5 | N | H10 | 53.1° | 0.0° |
| C9 | C7 | N3 | H | 179.6° | 180.0° |
| C7 | C9 | C8 | H12 | 180.0° | 180.0° |
| C3 | C10 | S | H14 | 120.3° | 119.9° |
| C3 | C10 | S | H13 | 120.3° | 120.0° |
| C10 | C3 | C4 | H9 | 174.8° | 65.0° |
| C10 | C3 | C4 | H8 | 65.7° | 54.9° |
| C3 | C10 | H14 | H13 | 119.1° | 120.3° |
| C10 | C3 | C2 | H6 | 176.2° | 50.3° |
| C10 | C3 | C2 | H5 | 64.9° | 169.7° |
| S | C10 | H14 | H13 | 119.1° | 120.1° |
| S | C10 | C3 | H7 | 63.4° | 56.4° |
| C10 | S | C | H2 | 179.3° | 174.1° |
| C10 | S | C | H1 | 59.2° | 65.6° |
| H9 | C4 | C3 | H7 | 56.1° | 175.2° |
| H9 | C4 | N | H10 | 76.1° | 120.0° |
| H8 | C4 | C3 | H7 | 175.6° | 64.9° |
| H8 | C4 | N | H10 | 43.4° | 120.0° |
| H14 | C10 | C3 | H7 | 56.9° | 176.3° |
| H13 | C10 | C3 | H7 | 176.3° | 63.4° |
| H7 | C3 | C2 | H6 | 53.0° | 170.5° |
| H7 | C3 | C2 | H5 | 171.9° | 70.1° |
| H6 | C2 | C1 | H4 | 59.1° | 69.8° |
| H6 | C2 | C1 | H3 | 59.9° | 170.4° |
| H5 | C2 | C1 | H4 | 178.1° | 49.5° |
| H5 | C2 | C1 | H3 | 59.0° | 70.3° |
| H4 | C1 | C | H2 | 63.8° | 56.3° |
| H4 | C1 | C | H1 | 176.1° | 64.0° |
| H3 | C1 | C | H2 | 55.2° | 63.4° |
| H3 | C1 | C | H1 | 64.9° | 176.3° |
