A1IDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.38Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.36Å | |
| C7 | S11 | sing | 1.76Å | 1.76Å | |
| S11 | N12 | sing | 1.66Å | 1.63Å | |
| N12 | C13 | sing | 1.40Å | 1.43Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.36Å | |
| C18 | S22 | sing | 1.76Å | 1.77Å | |
| S22 | O23 | sing | 1.52Å | 1.48Å | |
| S22 | O24 | doub | 1.42Å | 1.44Å | |
| S22 | O25 | doub | 1.42Å | 1.44Å | |
| C16 | C26 | sing | 1.42Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| S11 | O28 | doub | 1.42Å | 1.43Å | |
| S11 | O29 | doub | 1.42Å | 1.43Å | |
| C5 | C30 | sing | 1.42Å | 1.42Å | Aromatic |
| C30 | C31 | doub | 1.40Å | 1.42Å | Aromatic |
| C31 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C27 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 120.3° | 119.7° |
| N1 | C2 | C31 | 120.7° | 119.7° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.5° | 120.1° |
| C2 | C3 | C4 | 121.5° | 121.0° |
| C3 | C2 | C31 | 118.9° | 120.6° |
| C2 | C3 | H3 | 119.2° | 119.6° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C4 | C3 | H3 | 119.2° | 119.5° |
| C3 | C4 | H4 | 119.5° | 120.1° |
| C4 | C5 | C6 | 122.2° | 121.1° |
| C4 | C5 | C30 | 118.7° | 119.6° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.8° |
| C6 | C5 | C30 | 119.1° | 119.4° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C6 | C7 | C8 | 121.3° | 121.1° |
| C6 | C7 | S11 | 120.0° | 119.5° |
| C7 | C6 | H6 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.1° | 120.9° |
| C8 | C7 | S11 | 118.7° | 119.5° |
| C7 | C8 | H8 | 120.0° | 119.5° |
| C8 | C9 | O10 | 122.9° | 120.2° |
| C8 | C9 | C30 | 120.9° | 119.6° |
| C9 | C8 | H8 | 119.9° | 119.6° |
| O10 | C9 | C30 | 116.2° | 120.2° |
| C9 | O10 | H10 | 109.5° | 114.0° |
| C7 | S11 | N12 | 106.9° | 107.2° |
| C7 | S11 | O28 | 108.1° | 106.4° |
| C7 | S11 | O29 | 108.1° | 106.4° |
| S11 | N12 | C13 | 125.1° | 120.0° |
| N12 | S11 | O28 | 106.9° | 106.4° |
| N12 | S11 | O29 | 106.6° | 106.4° |
| S11 | N12 | H12 | 105.4° | 120.0° |
| N12 | C13 | C14 | 119.8° | 119.7° |
| N12 | C13 | C27 | 120.3° | 119.7° |
| C13 | N12 | H12 | 105.5° | 120.0° |
| C13 | C14 | C15 | 121.1° | 120.9° |
| C14 | C13 | C27 | 119.7° | 120.6° |
| C13 | C14 | H14 | 119.4° | 119.5° |
| C14 | C15 | C16 | 120.9° | 119.9° |
| C15 | C14 | H14 | 119.4° | 119.6° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | C17 | 122.1° | 121.1° |
| C15 | C16 | C26 | 118.6° | 119.6° |
| C16 | C15 | H15 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.3° | 119.8° |
| C17 | C16 | C26 | 119.2° | 119.3° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.9° | 121.0° |
| C17 | C18 | S22 | 119.4° | 119.5° |
| C18 | C17 | H17 | 119.8° | 120.1° |
| C18 | C19 | C20 | 120.5° | 120.9° |
| C19 | C18 | S22 | 119.6° | 119.5° |
| C18 | C19 | H19 | 119.8° | 119.5° |
| C19 | C20 | O21 | 122.9° | 120.2° |
| C19 | C20 | C26 | 120.8° | 119.6° |
| C20 | C19 | H19 | 119.7° | 119.6° |
| O21 | C20 | C26 | 116.2° | 120.2° |
| C20 | O21 | H21 | 109.5° | 114.0° |
| C18 | S22 | O23 | 105.8° | 107.2° |
| C18 | S22 | O24 | 106.8° | 106.4° |
| C18 | S22 | O25 | 106.9° | 106.4° |
| O23 | S22 | O24 | 110.7° | 106.4° |
| O23 | S22 | O25 | 111.5° | 106.4° |
| S22 | O23 | H23 | 109.5° | 114.0° |
| O24 | S22 | O25 | 114.6° | 123.2° |
| C16 | C26 | C27 | 118.8° | 119.5° |
| C16 | C26 | C20 | 118.3° | 119.3° |
| C26 | C27 | C13 | 120.8° | 119.5° |
| C27 | C26 | C20 | 122.8° | 121.2° |
| C26 | C27 | H27 | 119.5° | 120.2° |
| O28 | S11 | O29 | 119.6° | 123.2° |
| C5 | C30 | C31 | 119.0° | 119.5° |
| C5 | C30 | C9 | 118.4° | 119.3° |
| C30 | C31 | C2 | 121.0° | 119.5° |
| C31 | C30 | C9 | 122.7° | 121.2° |
| C30 | C31 | H31 | 119.5° | 120.2° |
| C2 | C31 | H31 | 119.5° | 120.3° |
| C13 | C27 | H27 | 119.6° | 120.2° |
| H1A | N1 | H1B | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C31 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 179.9° | 180.0° |
| N1 | C2 | C31 | C30 | 180.0° | 179.9° |
| N1 | C2 | C3 | H3 | 0.0° | 0.1° |
| N1 | C2 | C31 | H31 | 0.0° | 0.0° |
| C2 | N1 | H1A | H1B | 120.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C31 | C30 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C31 | H31 | 180.0° | 180.0° |
| C3 | C2 | N1 | H1A | 180.0° | 0.0° |
| C3 | C2 | N1 | H1B | 60.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C30 | 0.0° | 0.0° |
| C4 | C3 | C2 | C31 | 0.0° | 0.0° |
| C4 | C5 | C6 | C30 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C30 | C31 | 0.0° | 0.1° |
| C4 | C5 | C30 | C9 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C5 | C6 | C7 | S11 | 180.0° | 179.7° |
| C6 | C5 | C30 | C31 | 179.9° | 179.9° |
| C6 | C5 | C30 | C9 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 0.0° | 0.0° |
| C6 | C7 | C8 | S11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.6° |
| C6 | C7 | S11 | N12 | 158.6° | 90.0° |
| C6 | C7 | S11 | O28 | 43.8° | 156.5° |
| C6 | C7 | S11 | O29 | 86.9° | 23.5° |
| C7 | C6 | C5 | C30 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.4° |
| C7 | C8 | C9 | O10 | 180.0° | 179.7° |
| C8 | C7 | S11 | N12 | 21.5° | 90.1° |
| C8 | C7 | S11 | O28 | 136.2° | 23.5° |
| C8 | C7 | S11 | O29 | 93.0° | 156.5° |
| C7 | C8 | C9 | C30 | 0.0° | 0.6° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C9 | O10 | C30 | 179.9° | 179.7° |
| C9 | C8 | C7 | S11 | 180.0° | 179.4° |
| C8 | C9 | C30 | C5 | 0.0° | 0.3° |
| C8 | C9 | C30 | C31 | 179.9° | 179.8° |
| C8 | C9 | O10 | H10 | 180.0° | 90.3° |
| O10 | C9 | C30 | C5 | 179.9° | 180.0° |
| O10 | C9 | C30 | C31 | 0.1° | 0.1° |
| O10 | C9 | C8 | H8 | 0.1° | 0.3° |
| C7 | S11 | N12 | O28 | 115.6° | 113.5° |
| C7 | S11 | N12 | O29 | 115.5° | 113.5° |
| C7 | S11 | N12 | C13 | 121.7° | 65.0° |
| C7 | S11 | O28 | O29 | 124.1° | 123.0° |
| S11 | C7 | C6 | H6 | 0.0° | 0.0° |
| S11 | C7 | C8 | H8 | 0.0° | 0.0° |
| C7 | S11 | N12 | H12 | 116.1° | 115.0° |
| S11 | N12 | C13 | H12 | 122.1° | 180.0° |
| S11 | N12 | C13 | C14 | 101.3° | 45.0° |
| N12 | S11 | O28 | O29 | 121.1° | 122.9° |
| S11 | N12 | C13 | C27 | 83.1° | 135.3° |
| N12 | C13 | C14 | C27 | 175.7° | 179.7° |
| N12 | C13 | C14 | C15 | 175.3° | 179.7° |
| N12 | C13 | C27 | C26 | 175.2° | 179.7° |
| C13 | N12 | S11 | O28 | 6.2° | 48.5° |
| C13 | N12 | S11 | O29 | 122.8° | 178.5° |
| N12 | C13 | C14 | H14 | 4.7° | 0.4° |
| N12 | C13 | C27 | H27 | 4.8° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C27 | C26 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C27 | H27 | 179.6° | 180.0° |
| C14 | C13 | N12 | H12 | 20.8° | 135.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 176.6° | 180.0° |
| C14 | C15 | C16 | C26 | 0.2° | 0.0° |
| C15 | C14 | C13 | C27 | 0.4° | 0.0° |
| C15 | C16 | C17 | C26 | 176.7° | 179.9° |
| C15 | C16 | C17 | C18 | 176.5° | 180.0° |
| C15 | C16 | C26 | C27 | 0.1° | 0.0° |
| C15 | C16 | C26 | C20 | 177.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 3.5° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | S22 | 176.2° | 180.0° |
| C17 | C16 | C26 | C27 | 176.7° | 180.0° |
| C17 | C16 | C26 | C20 | 0.2° | 0.0° |
| C17 | C16 | C15 | H15 | 3.4° | 0.0° |
| C17 | C18 | C19 | S22 | 176.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | S22 | O23 | 12.5° | 90.0° |
| C17 | C18 | S22 | O24 | 130.4° | 156.5° |
| C17 | C18 | S22 | O25 | 106.5° | 23.5° |
| C18 | C17 | C16 | C26 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.6° | 180.0° |
| C19 | C18 | S22 | O23 | 164.3° | 90.0° |
| C19 | C18 | S22 | O24 | 46.3° | 23.5° |
| C19 | C18 | S22 | O25 | 76.7° | 156.4° |
| C18 | C19 | C20 | C26 | 0.0° | 0.0° |
| C19 | C18 | C17 | H17 | 179.5° | 180.0° |
| C19 | C20 | O21 | C26 | 179.6° | 180.0° |
| C20 | C19 | C18 | S22 | 176.3° | 180.0° |
| C19 | C20 | C26 | C16 | 0.3° | 0.0° |
| C19 | C20 | C26 | C27 | 176.5° | 180.0° |
| C19 | C20 | O21 | H21 | 180.0° | 90.1° |
| O21 | C20 | C26 | C16 | 179.3° | 180.0° |
| O21 | C20 | C26 | C27 | 3.9° | 0.0° |
| O21 | C20 | C19 | H19 | 0.4° | 0.0° |
| C18 | S22 | O23 | O24 | 115.3° | 113.5° |
| C18 | S22 | O23 | O25 | 115.9° | 113.6° |
| C18 | S22 | O24 | O25 | 118.2° | 123.0° |
| S22 | C18 | C17 | H17 | 3.8° | 0.0° |
| S22 | C18 | C19 | H19 | 3.7° | 0.0° |
| C18 | S22 | O23 | H23 | 115.3° | 180.0° |
| O23 | S22 | O24 | O25 | 127.2° | 122.9° |
| O24 | S22 | O23 | H23 | 0.0° | 66.4° |
| O25 | S22 | O23 | H23 | 128.8° | 66.5° |
| C16 | C26 | C27 | C20 | 176.7° | 180.0° |
| C16 | C26 | C27 | C13 | 0.2° | 0.0° |
| C26 | C16 | C15 | H15 | 179.9° | 180.0° |
| C26 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C26 | C27 | H27 | 179.8° | 180.0° |
| C26 | C27 | C13 | H27 | 180.0° | 180.0° |
| O28 | S11 | N12 | H12 | 128.3° | 131.5° |
| O29 | S11 | N12 | H12 | 0.7° | 1.5° |
| C5 | C30 | C31 | C9 | 179.8° | 179.9° |
| C5 | C30 | C31 | C2 | 0.1° | 0.1° |
| C30 | C5 | C6 | H6 | 180.0° | 179.7° |
| C30 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C30 | C31 | H31 | 179.9° | 180.0° |
| C30 | C31 | C2 | H31 | 180.0° | 179.9° |
| C2 | C31 | C30 | C9 | 179.9° | 180.0° |
| C31 | C2 | C3 | H3 | 180.0° | 179.9° |
| C31 | C2 | N1 | H1A | 0.0° | 180.0° |
| C31 | C2 | N1 | H1B | 119.9° | 0.0° |
| C9 | C30 | C31 | H31 | 0.1° | 0.1° |
| C30 | C9 | C8 | H8 | 180.0° | 180.0° |
| C30 | C9 | O10 | H10 | 0.0° | 90.0° |
| C13 | C27 | C26 | C20 | 176.5° | 180.0° |
| C27 | C13 | C14 | H14 | 179.6° | 180.0° |
| C27 | C13 | N12 | H12 | 154.8° | 44.7° |
| C26 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C26 | C27 | H27 | 3.5° | 0.0° |
| C26 | C20 | O21 | H21 | 0.4° | 89.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
