A1ADH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| C2 | N4 | sing | 1.35Å | 1.37Å | |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| N4 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C6 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | S21 | sing | 1.76Å | 1.76Å | |
| S21 | O22 | doub | 1.42Å | 1.45Å | |
| S21 | O23 | doub | 1.42Å | 1.45Å | |
| S21 | N24 | sing | 1.66Å | 1.60Å | |
| C18 | S25 | sing | 1.76Å | 1.76Å | |
| S25 | O26 | doub | 1.42Å | 1.47Å | |
| S25 | O27 | doub | 1.42Å | 1.44Å | |
| S25 | N28 | sing | 1.66Å | 1.59Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N24 | H24B | sing | 0.97Å | 1.00Å | |
| N24 | H24A | sing | 0.97Å | 1.00Å | |
| N28 | H28B | sing | 0.97Å | 1.00Å | |
| N28 | H28A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 120.5° | 120.0° |
| O1 | C2 | N4 | 123.3° | 120.0° |
| N3 | C2 | N4 | 116.1° | 120.0° |
| C2 | N3 | C5 | 120.2° | 120.0° |
| C2 | N3 | H3 | 119.9° | 120.0° |
| C2 | N4 | C7 | 123.1° | 120.1° |
| C2 | N4 | H4 | 118.4° | 120.0° |
| N3 | C5 | C6 | 112.9° | 109.5° |
| N3 | C5 | H5B | 108.6° | 109.5° |
| N3 | C5 | H5A | 108.6° | 109.5° |
| C5 | N3 | H3 | 119.9° | 120.0° |
| C5 | C6 | C9 | 110.8° | 109.5° |
| C6 | C5 | H5B | 108.6° | 109.4° |
| C6 | C5 | H5A | 108.6° | 109.5° |
| C5 | C6 | H6A | 109.2° | 109.5° |
| C5 | C6 | H6B | 109.2° | 109.4° |
| N4 | C7 | C8 | 112.9° | 109.5° |
| C7 | N4 | H4 | 118.5° | 120.0° |
| N4 | C7 | H7A | 108.6° | 109.4° |
| N4 | C7 | H7B | 108.6° | 109.4° |
| C7 | C8 | C10 | 111.7° | 109.5° |
| C8 | C7 | H7A | 108.6° | 109.5° |
| C8 | C7 | H7B | 108.6° | 109.5° |
| C7 | C8 | H8B | 108.9° | 109.4° |
| C7 | C8 | H8A | 108.9° | 109.5° |
| C6 | C9 | C11 | 121.1° | 120.0° |
| C6 | C9 | C15 | 120.2° | 120.0° |
| C9 | C6 | H6A | 109.1° | 109.5° |
| C9 | C6 | H6B | 109.1° | 109.5° |
| C8 | C10 | C16 | 120.1° | 120.0° |
| C8 | C10 | C20 | 121.4° | 120.0° |
| C10 | C8 | H8B | 108.9° | 109.5° |
| C10 | C8 | H8A | 108.9° | 109.5° |
| C9 | C11 | C12 | 120.9° | 120.0° |
| C11 | C9 | C15 | 118.7° | 120.0° |
| C9 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | S21 | 119.4° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.0° |
| C14 | C13 | S21 | 119.7° | 119.9° |
| C13 | C14 | H14 | 120.4° | 120.1° |
| C14 | C15 | C9 | 121.2° | 120.0° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C9 | C15 | H15 | 119.4° | 120.0° |
| C10 | C16 | C17 | 121.2° | 120.0° |
| C16 | C10 | C20 | 118.5° | 120.0° |
| C10 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | H17 | 120.3° | 119.9° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C17 | C18 | S25 | 119.5° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C19 | C18 | S25 | 119.8° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | C10 | 121.0° | 120.0° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C10 | C20 | H20 | 119.6° | 120.0° |
| C13 | S21 | O22 | 106.6° | 106.4° |
| C13 | S21 | O23 | 108.3° | 106.4° |
| C13 | S21 | N24 | 106.9° | 107.2° |
| O22 | S21 | O23 | 119.4° | 123.2° |
| O22 | S21 | N24 | 107.2° | 106.4° |
| O23 | S21 | N24 | 107.8° | 106.4° |
| S21 | N24 | H24B | 109.5° | 120.0° |
| S21 | N24 | H24A | 109.5° | 120.0° |
| C18 | S25 | O26 | 106.1° | 106.4° |
| C18 | S25 | O27 | 108.5° | 106.4° |
| C18 | S25 | N28 | 111.6° | 107.2° |
| O26 | S25 | O27 | 115.6° | 123.2° |
| O26 | S25 | N28 | 103.9° | 106.4° |
| O27 | S25 | N28 | 111.0° | 106.4° |
| S25 | N28 | H28B | 109.5° | 120.0° |
| S25 | N28 | H28A | 109.5° | 120.0° |
| H5B | C5 | H5A | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H24B | N24 | H24A | 109.4° | 120.0° |
| H28B | N28 | H28A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | N4 | 178.1° | 179.7° |
| O1 | C2 | N3 | C5 | 2.1° | 0.3° |
| O1 | C2 | N4 | C7 | 0.1° | 0.3° |
| O1 | C2 | N3 | H3 | 177.9° | 179.7° |
| O1 | C2 | N4 | H4 | 179.9° | 179.7° |
| C2 | N3 | C5 | H3 | 180.0° | 180.0° |
| C2 | N3 | C5 | C6 | 99.4° | 180.0° |
| N3 | C2 | N4 | C7 | 178.0° | 180.0° |
| C2 | N3 | C5 | H5B | 21.1° | 60.1° |
| C2 | N3 | C5 | H5A | 140.1° | 60.0° |
| N3 | C2 | N4 | H4 | 2.0° | 0.0° |
| N4 | C2 | N3 | C5 | 176.0° | 180.0° |
| C2 | N4 | C7 | H4 | 180.0° | 180.0° |
| C2 | N4 | C7 | C8 | 105.1° | 180.0° |
| N4 | C2 | N3 | H3 | 4.0° | 0.0° |
| C2 | N4 | C7 | H7A | 15.4° | 60.0° |
| C2 | N4 | C7 | H7B | 134.4° | 59.9° |
| N3 | C5 | C6 | H5B | 120.5° | 120.0° |
| N3 | C5 | C6 | H5A | 120.5° | 120.1° |
| N3 | C5 | C6 | C9 | 171.3° | 180.0° |
| N3 | C5 | H5B | H5A | 118.4° | 120.0° |
| N3 | C5 | C6 | H6A | 51.1° | 60.0° |
| N3 | C5 | C6 | H6B | 68.6° | 60.0° |
| C5 | C6 | C9 | H6A | 120.2° | 120.0° |
| C5 | C6 | C9 | H6B | 120.2° | 120.0° |
| C5 | C6 | C9 | C11 | 86.4° | 90.0° |
| C5 | C6 | C9 | C15 | 94.7° | 90.0° |
| C6 | C5 | H5B | H5A | 118.5° | 120.0° |
| C5 | C6 | H6A | H6B | 119.4° | 120.0° |
| C6 | C5 | N3 | H3 | 80.6° | 0.0° |
| N4 | C7 | C8 | H7A | 120.5° | 119.9° |
| N4 | C7 | C8 | H7B | 120.5° | 120.0° |
| N4 | C7 | C8 | C10 | 154.4° | 180.0° |
| N4 | C7 | H7A | H7B | 118.5° | 119.9° |
| N4 | C7 | C8 | H8B | 85.2° | 60.0° |
| N4 | C7 | C8 | H8A | 34.1° | 59.9° |
| C7 | C8 | C10 | H8B | 120.3° | 120.0° |
| C7 | C8 | C10 | H8A | 120.3° | 120.0° |
| C7 | C8 | C10 | C16 | 92.3° | 90.0° |
| C7 | C8 | C10 | C20 | 86.0° | 90.3° |
| C8 | C7 | N4 | H4 | 74.9° | 0.0° |
| C8 | C7 | H7A | H7B | 118.4° | 120.1° |
| C7 | C8 | H8B | H8A | 119.0° | 120.0° |
| C6 | C9 | C11 | C15 | 178.9° | 180.0° |
| C6 | C9 | C11 | C12 | 178.7° | 179.7° |
| C6 | C9 | C15 | C14 | 179.1° | 179.9° |
| C9 | C6 | C5 | H5B | 68.3° | 60.0° |
| C9 | C6 | C5 | H5A | 50.7° | 59.9° |
| C9 | C6 | H6A | H6B | 119.4° | 120.0° |
| C6 | C9 | C15 | H15 | 0.9° | 0.0° |
| C6 | C9 | C11 | H11 | 1.2° | 0.0° |
| C8 | C10 | C16 | C20 | 178.4° | 179.7° |
| C8 | C10 | C16 | C17 | 178.3° | 180.0° |
| C8 | C10 | C20 | C19 | 178.2° | 179.8° |
| C10 | C8 | C7 | H7A | 34.0° | 60.1° |
| C10 | C8 | C7 | H7B | 85.0° | 60.0° |
| C10 | C8 | H8B | H8A | 119.0° | 120.0° |
| C8 | C10 | C16 | H16 | 1.7° | 0.0° |
| C8 | C10 | C20 | H20 | 1.8° | 0.2° |
| C9 | C11 | C12 | H11 | 180.0° | 179.7° |
| C9 | C11 | C12 | C13 | 0.2° | 0.6° |
| C11 | C9 | C15 | C14 | 0.1° | 0.1° |
| C11 | C9 | C6 | H6A | 33.8° | 150.0° |
| C11 | C9 | C6 | H6B | 153.4° | 30.0° |
| C11 | C9 | C15 | H15 | 179.9° | 180.0° |
| C9 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.4° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C12 | C11 | C9 | C15 | 0.2° | 0.3° |
| C11 | C12 | C13 | S21 | 174.6° | 179.8° |
| C12 | C13 | C14 | S21 | 174.7° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | S21 | O22 | 1.2° | 23.2° |
| C12 | C13 | S21 | O23 | 128.5° | 156.1° |
| C12 | C13 | S21 | N24 | 115.6° | 90.3° |
| C12 | C13 | C14 | H14 | 179.6° | 179.7° |
| C13 | C12 | C11 | H11 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C9 | 0.4° | 0.1° |
| C14 | C13 | S21 | O22 | 175.9° | 156.5° |
| C14 | C13 | S21 | O23 | 46.2° | 23.5° |
| C14 | C13 | S21 | N24 | 69.6° | 90.0° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C14 | C15 | C9 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | S21 | 174.3° | 180.0° |
| C15 | C9 | C6 | H6A | 145.1° | 30.0° |
| C15 | C9 | C6 | H6B | 25.5° | 150.0° |
| C9 | C15 | C14 | H14 | 179.6° | 179.9° |
| C15 | C9 | C11 | H11 | 179.8° | 180.0° |
| C10 | C16 | C17 | H16 | 180.0° | 179.9° |
| C10 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C10 | C20 | C19 | 0.2° | 0.5° |
| C16 | C10 | C8 | H8B | 28.0° | 30.0° |
| C16 | C10 | C8 | H8A | 147.4° | 150.0° |
| C10 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C10 | C20 | H20 | 179.8° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C10 | C20 | 0.1° | 0.2° |
| C16 | C17 | C18 | S25 | 177.0° | 179.9° |
| C17 | C18 | C19 | S25 | 177.1° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | S25 | O26 | 70.4° | 156.5° |
| C17 | C18 | S25 | O27 | 164.7° | 23.6° |
| C17 | C18 | S25 | N28 | 42.1° | 90.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C10 | 0.2° | 0.4° |
| C19 | C18 | S25 | O26 | 112.4° | 23.5° |
| C19 | C18 | S25 | O27 | 12.4° | 156.5° |
| C19 | C18 | S25 | N28 | 135.1° | 90.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| C19 | C20 | C10 | H20 | 180.0° | 179.6° |
| C20 | C19 | C18 | S25 | 177.1° | 179.8° |
| C20 | C10 | C8 | H8B | 153.7° | 149.7° |
| C20 | C10 | C8 | H8A | 34.3° | 29.7° |
| C20 | C10 | C16 | H16 | 179.9° | 179.7° |
| C10 | C20 | C19 | H19 | 179.8° | 179.8° |
| C13 | S21 | O22 | O23 | 123.0° | 123.0° |
| C13 | S21 | O22 | N24 | 114.3° | 114.1° |
| C13 | S21 | O23 | N24 | 115.3° | 114.1° |
| S21 | C13 | C14 | H14 | 5.7° | 0.0° |
| S21 | C13 | C12 | H12 | 5.4° | 0.3° |
| C13 | S21 | N24 | H24B | 180.0° | 150.0° |
| C13 | S21 | N24 | H24A | 60.0° | 30.0° |
| O22 | S21 | O23 | N24 | 122.5° | 122.9° |
| O22 | S21 | N24 | H24B | 66.0° | 36.5° |
| O22 | S21 | N24 | H24A | 174.0° | 143.6° |
| O23 | S21 | N24 | H24B | 63.8° | 96.4° |
| O23 | S21 | N24 | H24A | 56.2° | 83.5° |
| S21 | N24 | H24B | H24A | 120.0° | 180.0° |
| C18 | S25 | O26 | O27 | 120.4° | 122.9° |
| C18 | S25 | O26 | N28 | 117.8° | 114.1° |
| C18 | S25 | O27 | N28 | 123.0° | 114.1° |
| S25 | C18 | C17 | H17 | 3.0° | 0.0° |
| S25 | C18 | C19 | H19 | 2.9° | 0.0° |
| C18 | S25 | N28 | H28B | 180.0° | 150.0° |
| C18 | S25 | N28 | H28A | 60.0° | 30.0° |
| O26 | S25 | O27 | N28 | 118.0° | 123.0° |
| O26 | S25 | N28 | H28B | 66.1° | 36.5° |
| O26 | S25 | N28 | H28A | 173.9° | 143.5° |
| O27 | S25 | N28 | H28B | 58.8° | 96.5° |
| O27 | S25 | N28 | H28A | 61.2° | 83.5° |
| S25 | N28 | H28B | H28A | 120.0° | 180.0° |
| H5B | C5 | C6 | H6A | 171.6° | 60.0° |
| H5B | C5 | C6 | H6B | 51.9° | 180.0° |
| H5B | C5 | N3 | H3 | 158.9° | 119.9° |
| H5A | C5 | C6 | H6A | 69.4° | 180.0° |
| H5A | C5 | C6 | H6B | 170.9° | 60.0° |
| H5A | C5 | N3 | H3 | 39.9° | 120.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H4 | N4 | C7 | H7A | 164.6° | 120.0° |
| H4 | N4 | C7 | H7B | 45.5° | 120.1° |
| H7A | C7 | C8 | H8B | 154.3° | 179.9° |
| H7A | C7 | C8 | H8A | 86.4° | 60.0° |
| H7B | C7 | C8 | H8B | 35.3° | 60.0° |
| H7B | C7 | C8 | H8A | 154.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.3° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
