A1IEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S12 | doub | 1.42Å | 1.54Å | |
| O14 | S12 | doub | 1.42Å | 1.60Å | |
| S12 | N15 | sing | 1.66Å | 1.67Å | |
| S12 | C1 | sing | 1.76Å | 1.79Å | |
| S7 | C6 | sing | 1.76Å | 1.81Å | |
| S7 | C16 | sing | 1.81Å | 1.83Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.47Å | 1.47Å | |
| O11 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | O9 | sing | 1.35Å | 1.30Å | |
| O9 | C10 | sing | 1.45Å | 1.41Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| N15 | H4 | sing | 0.97Å | 1.00Å | |
| N15 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S12 | O14 | 113.6° | 123.2° |
| O13 | S12 | N15 | 116.1° | 106.4° |
| O13 | S12 | C1 | 109.6° | 106.4° |
| O14 | S12 | N15 | 107.0° | 106.4° |
| O14 | S12 | C1 | 107.5° | 106.4° |
| N15 | S12 | C1 | 102.2° | 107.2° |
| S12 | N15 | H4 | 109.5° | 120.0° |
| S12 | N15 | H5 | 109.5° | 120.0° |
| S12 | C1 | C6 | 119.2° | 120.0° |
| S12 | C1 | C2 | 119.1° | 119.9° |
| C6 | S7 | C16 | 99.8° | 103.0° |
| S7 | C6 | C1 | 118.4° | 119.9° |
| S7 | C6 | C5 | 120.3° | 119.9° |
| S7 | C16 | H6 | 109.5° | 109.5° |
| S7 | C16 | H7 | 109.5° | 109.5° |
| S7 | C16 | H8 | 109.5° | 109.5° |
| C6 | C1 | C2 | 121.5° | 120.1° |
| C1 | C6 | C5 | 121.3° | 120.2° |
| C1 | C2 | C3 | 118.0° | 119.9° |
| C1 | C2 | H11 | 121.0° | 120.0° |
| C6 | C5 | C4 | 117.5° | 120.1° |
| C6 | C5 | H9 | 121.2° | 120.0° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C2 | C3 | C8 | 116.9° | 120.1° |
| C3 | C2 | H11 | 121.0° | 120.0° |
| C5 | C4 | C3 | 121.3° | 119.9° |
| C4 | C5 | H9 | 121.2° | 119.9° |
| C5 | C4 | H10 | 119.3° | 120.1° |
| C4 | C3 | C8 | 123.0° | 120.1° |
| C3 | C4 | H10 | 119.4° | 120.0° |
| C3 | C8 | O11 | 121.7° | 120.0° |
| C3 | C8 | O9 | 121.7° | 120.0° |
| O11 | C8 | O9 | 116.6° | 120.0° |
| C8 | O9 | C10 | 126.2° | 117.0° |
| O9 | C10 | H1 | 109.5° | 109.5° |
| O9 | C10 | H2 | 109.5° | 109.4° |
| O9 | C10 | H3 | 109.5° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.6° |
| H4 | N15 | H5 | 109.5° | 120.0° |
| H6 | C16 | H7 | 109.4° | 109.5° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S12 | O14 | N15 | 129.4° | 123.0° |
| O13 | S12 | O14 | C1 | 121.4° | 123.0° |
| O13 | S12 | N15 | C1 | 119.2° | 113.5° |
| O13 | S12 | C1 | C6 | 60.6° | 48.5° |
| O13 | S12 | C1 | C2 | 124.4° | 131.8° |
| O13 | S12 | N15 | H4 | 180.0° | 126.5° |
| O13 | S12 | N15 | H5 | 60.0° | 53.5° |
| O14 | S12 | N15 | C1 | 112.8° | 113.5° |
| O14 | S12 | C1 | C6 | 175.5° | 178.5° |
| O14 | S12 | C1 | C2 | 0.6° | 1.2° |
| O14 | S12 | N15 | H4 | 52.0° | 6.5° |
| O14 | S12 | N15 | H5 | 68.0° | 173.6° |
| N15 | S12 | C1 | C6 | 63.1° | 65.0° |
| N15 | S12 | C1 | C2 | 111.9° | 114.8° |
| S12 | N15 | H4 | H5 | 120.0° | 179.9° |
| S12 | C1 | C6 | S7 | 3.9° | 0.0° |
| S12 | C1 | C6 | C2 | 174.8° | 179.8° |
| S12 | C1 | C6 | C5 | 177.9° | 180.0° |
| S12 | C1 | C2 | C3 | 179.1° | 179.7° |
| C1 | S12 | N15 | H4 | 60.8° | 120.0° |
| C1 | S12 | N15 | H5 | 179.2° | 60.0° |
| S12 | C1 | C2 | H11 | 0.9° | 0.1° |
| S7 | C6 | C1 | C5 | 178.2° | 180.0° |
| S7 | C6 | C1 | C2 | 178.7° | 179.8° |
| S7 | C6 | C5 | C4 | 178.0° | 180.0° |
| C6 | S7 | C16 | H6 | 180.0° | 60.0° |
| C6 | S7 | C16 | H7 | 60.0° | 179.9° |
| C6 | S7 | C16 | H8 | 60.0° | 60.0° |
| S7 | C6 | C5 | H9 | 2.0° | 0.0° |
| C16 | S7 | C6 | C1 | 171.6° | 180.0° |
| C16 | S7 | C6 | C5 | 10.2° | 0.0° |
| S7 | C16 | H6 | H7 | 120.0° | 120.0° |
| S7 | C16 | H6 | H8 | 120.0° | 120.1° |
| S7 | C16 | H7 | H8 | 120.0° | 120.0° |
| C6 | C1 | C2 | C3 | 4.3° | 0.5° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H9 | 179.8° | 180.0° |
| C6 | C1 | C2 | H11 | 175.7° | 179.7° |
| C2 | C1 | C6 | C5 | 3.1° | 0.2° |
| C1 | C2 | C3 | H11 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.3° | 0.5° |
| C1 | C2 | C3 | C8 | 176.8° | 179.7° |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.2° | 0.0° |
| C6 | C5 | C4 | H10 | 177.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | C8 | 179.0° | 179.7° |
| C2 | C3 | C8 | O11 | 0.3° | 0.2° |
| C2 | C3 | C8 | O9 | 178.9° | 179.7° |
| C2 | C3 | C4 | H10 | 179.1° | 179.8° |
| C5 | C4 | C3 | H10 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 179.9° | 180.0° |
| C4 | C3 | C8 | O11 | 179.4° | 180.0° |
| C4 | C3 | C8 | O9 | 0.2° | 0.0° |
| C3 | C4 | C5 | H9 | 177.8° | 180.0° |
| C4 | C3 | C2 | H11 | 177.7° | 179.7° |
| C3 | C8 | O11 | O9 | 179.2° | 180.0° |
| C3 | C8 | O9 | C10 | 165.4° | 180.0° |
| C8 | C3 | C4 | H10 | 0.1° | 0.1° |
| C8 | C3 | C2 | H11 | 3.2° | 0.1° |
| O11 | C8 | O9 | C10 | 13.9° | 0.0° |
| C8 | O9 | C10 | H1 | 180.0° | 60.0° |
| C8 | O9 | C10 | H2 | 60.0° | 60.0° |
| C8 | O9 | C10 | H3 | 60.0° | 180.0° |
| O9 | C10 | H1 | H2 | 120.0° | 120.0° |
| O9 | C10 | H1 | H3 | 120.0° | 120.0° |
| O9 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | C4 | H10 | 2.2° | 0.1° |
