A1EHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | O3 | sing | 1.34Å | 1.25Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | S5 | sing | 1.82Å | 1.83Å | |
| S5 | C6 | sing | 1.76Å | 1.76Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N9 | sing | 1.38Å | 1.37Å | Aromatic |
| N9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C4 | sing | 1.53Å | 1.53Å | |
| C15 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.47Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 125.2° | 120.0° |
| O1 | C2 | C4 | 118.1° | 120.0° |
| O3 | C2 | C4 | 116.7° | 120.0° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| C2 | C4 | S5 | 105.6° | 109.0° |
| C2 | C4 | C12 | 110.5° | 109.0° |
| C2 | C4 | H4 | 108.4° | 109.1° |
| C4 | S5 | C6 | 100.6° | 102.4° |
| S5 | C4 | C12 | 118.3° | 111.6° |
| S5 | C4 | H4 | 105.2° | 109.0° |
| S5 | C6 | C7 | 120.4° | 116.0° |
| S5 | C6 | C15 | 120.9° | 125.3° |
| C6 | C7 | C8 | 120.0° | 123.1° |
| C7 | C6 | C15 | 118.7° | 118.7° |
| C6 | C7 | C11 | 131.6° | 128.9° |
| C7 | C8 | N9 | 106.9° | 105.7° |
| C7 | C8 | C13 | 121.2° | 117.1° |
| C8 | C7 | C11 | 108.4° | 108.0° |
| C8 | N9 | C10 | 108.7° | 110.3° |
| N9 | C8 | C13 | 131.9° | 137.2° |
| C8 | N9 | H9 | 125.7° | 124.8° |
| N9 | C10 | C11 | 110.2° | 110.1° |
| N9 | C10 | H10 | 124.9° | 124.9° |
| C10 | N9 | H9 | 125.6° | 124.8° |
| C10 | C11 | C12 | 135.5° | 132.7° |
| C10 | C11 | C7 | 105.7° | 105.8° |
| C11 | C10 | H10 | 124.9° | 125.0° |
| C11 | C12 | C4 | 114.3° | 109.8° |
| C12 | C11 | C7 | 118.7° | 121.6° |
| C11 | C12 | H12A | 108.2° | 109.4° |
| C11 | C12 | H12B | 108.2° | 109.4° |
| C8 | C13 | C14 | 118.3° | 120.1° |
| C8 | C13 | H13 | 120.8° | 120.0° |
| C13 | C14 | C15 | 121.2° | 122.2° |
| C14 | C13 | H13 | 120.8° | 119.9° |
| C13 | C14 | H14 | 119.4° | 118.9° |
| C14 | C15 | C6 | 120.5° | 118.8° |
| C15 | C14 | H14 | 119.4° | 118.9° |
| C14 | C15 | H15 | 119.7° | 120.6° |
| C12 | C4 | H4 | 108.4° | 109.1° |
| C4 | C12 | H12A | 108.2° | 109.4° |
| C4 | C12 | H12B | 108.2° | 109.4° |
| C6 | C15 | H15 | 119.7° | 120.6° |
| H12A | C12 | H12B | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.9° | 179.9° |
| O1 | C2 | C4 | S5 | 4.9° | 90.1° |
| O1 | C2 | C4 | C12 | 134.0° | 32.0° |
| O1 | C2 | C4 | H4 | 107.5° | 151.0° |
| O1 | C2 | O3 | H1 | 0.0° | 0.1° |
| O3 | C2 | C4 | S5 | 175.2° | 90.1° |
| O3 | C2 | C4 | C12 | 46.1° | 147.9° |
| O3 | C2 | C4 | H4 | 72.4° | 28.9° |
| C2 | C4 | S5 | C12 | 124.3° | 120.5° |
| C2 | C4 | S5 | H4 | 114.5° | 119.0° |
| C2 | C4 | S5 | C6 | 163.7° | 177.0° |
| C2 | C4 | C12 | C11 | 170.0° | 179.8° |
| C2 | C4 | C12 | H4 | 118.6° | 119.0° |
| C2 | C4 | C12 | H12A | 49.3° | 59.7° |
| C2 | C4 | C12 | H12B | 69.3° | 60.0° |
| C4 | C2 | O3 | H1 | 179.9° | 179.9° |
| C4 | S5 | C6 | C7 | 15.1° | 26.1° |
| S5 | C4 | C12 | C11 | 48.1° | 59.7° |
| S5 | C4 | C12 | H4 | 119.6° | 120.5° |
| C4 | S5 | C6 | C15 | 163.6° | 154.1° |
| S5 | C4 | C12 | H12A | 72.6° | 179.8° |
| S5 | C4 | C12 | H12B | 168.9° | 60.4° |
| S5 | C6 | C7 | C15 | 178.7° | 179.8° |
| S5 | C6 | C7 | C8 | 178.2° | 179.6° |
| S5 | C6 | C15 | C14 | 178.3° | 179.6° |
| C6 | S5 | C4 | C12 | 39.4° | 56.5° |
| S5 | C6 | C7 | C11 | 1.5° | 0.7° |
| C6 | S5 | C4 | H4 | 81.7° | 64.0° |
| S5 | C6 | C15 | H15 | 1.7° | 0.4° |
| C6 | C7 | C8 | C11 | 179.8° | 179.8° |
| C6 | C7 | C8 | N9 | 179.7° | 179.9° |
| C6 | C7 | C11 | C10 | 179.6° | 180.0° |
| C6 | C7 | C11 | C12 | 2.6° | 0.0° |
| C6 | C7 | C8 | C13 | 0.4° | 0.2° |
| C7 | C6 | C15 | C14 | 0.3° | 0.2° |
| C7 | C6 | C15 | H15 | 179.7° | 179.8° |
| C7 | C8 | N9 | C13 | 179.9° | 179.9° |
| C7 | C8 | N9 | C10 | 0.0° | 0.3° |
| C8 | C7 | C11 | C10 | 0.1° | 0.2° |
| C8 | C7 | C11 | C12 | 177.7° | 179.7° |
| C7 | C8 | C13 | C14 | 0.2° | 0.0° |
| C8 | C7 | C6 | C15 | 0.5° | 0.2° |
| C7 | C8 | C13 | H13 | 179.8° | 180.0° |
| C7 | C8 | N9 | H9 | 180.0° | 179.7° |
| C8 | N9 | C10 | H9 | 180.0° | 179.9° |
| C8 | N9 | C10 | C11 | 0.1° | 0.1° |
| N9 | C8 | C13 | C14 | 179.9° | 179.9° |
| N9 | C8 | C7 | C11 | 0.1° | 0.3° |
| C8 | N9 | C10 | H10 | 179.9° | 180.0° |
| N9 | C8 | C13 | H13 | 0.0° | 0.1° |
| N9 | C10 | C11 | H10 | 180.0° | 179.9° |
| N9 | C10 | C11 | C12 | 177.2° | 179.9° |
| C10 | N9 | C8 | C13 | 179.9° | 179.6° |
| N9 | C10 | C11 | C7 | 0.1° | 0.1° |
| C10 | C11 | C12 | C7 | 177.0° | 180.0° |
| C10 | C11 | C12 | C4 | 155.2° | 148.7° |
| C10 | C11 | C12 | H12A | 84.1° | 28.6° |
| C10 | C11 | C12 | H12B | 34.5° | 91.2° |
| C11 | C10 | N9 | H9 | 179.9° | 179.8° |
| C11 | C12 | C4 | H12A | 120.7° | 120.1° |
| C11 | C12 | C4 | H12B | 120.7° | 120.1° |
| C11 | C12 | C4 | H4 | 71.4° | 60.8° |
| C12 | C11 | C10 | H10 | 2.9° | 0.2° |
| C11 | C12 | H12A | H12B | 117.8° | 119.8° |
| C8 | C13 | C14 | H13 | 180.0° | 180.0° |
| C8 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C8 | C7 | C11 | 179.8° | 179.6° |
| C8 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C8 | N9 | H9 | 0.1° | 0.5° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C6 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C6 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C4 | C12 | C11 | C7 | 27.8° | 31.3° |
| C4 | C12 | H12A | H12B | 117.8° | 119.8° |
| C15 | C6 | C7 | C11 | 179.8° | 179.5° |
| C6 | C15 | C14 | H14 | 179.9° | 180.0° |
| C7 | C11 | C10 | H10 | 179.9° | 179.8° |
| C7 | C11 | C12 | H12A | 92.9° | 151.4° |
| C7 | C11 | C12 | H12B | 148.5° | 88.8° |
| H4 | C4 | C12 | H12A | 167.9° | 59.2° |
| H4 | C4 | C12 | H12B | 49.3° | 179.0° |
| H10 | C10 | N9 | H9 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
