A1IT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | C3 | sing | 1.76Å | 1.78Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.42Å | |
| N7 | N8 | doub | 1.29Å | 1.27Å | |
| N8 | C9 | sing | 1.37Å | 1.45Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| S2 | N17 | sing | 1.66Å | 1.61Å | |
| N17 | C18 | sing | 1.46Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | O25 | sing | 1.43Å | 1.46Å | |
| C22 | O26 | sing | 1.43Å | 1.43Å | |
| C21 | O27 | sing | 1.43Å | 1.43Å | |
| C20 | O28 | sing | 1.43Å | 1.41Å | |
| S2 | O29 | doub | 1.42Å | 1.45Å | |
| C16 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| O25 | C19 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H24C | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S2 | C3 | 108.7° | 106.4° |
| O1 | S2 | N17 | 106.3° | 106.4° |
| O1 | S2 | O29 | 119.3° | 123.2° |
| S2 | C3 | C4 | 119.8° | 119.8° |
| C3 | S2 | N17 | 108.6° | 107.2° |
| C3 | S2 | O29 | 107.8° | 106.4° |
| S2 | C3 | C16 | 119.7° | 119.8° |
| C3 | C4 | C5 | 119.6° | 120.2° |
| C4 | C3 | C16 | 120.3° | 120.3° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.6° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C5 | C6 | N7 | 142.5° | 120.2° |
| C5 | C6 | C15 | 119.1° | 119.7° |
| C6 | C5 | H5 | 119.7° | 120.1° |
| C6 | N7 | N8 | 127.6° | 120.0° |
| N7 | C6 | C15 | 98.3° | 120.1° |
| N7 | N8 | C9 | 129.3° | 120.0° |
| N8 | C9 | C10 | 106.7° | 120.1° |
| N8 | C9 | C14 | 133.2° | 120.2° |
| C9 | C10 | C11 | 120.3° | 119.8° |
| C10 | C9 | C14 | 119.2° | 119.7° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.3° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.1° | 119.8° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | C12 | H12 | 120.1° | 119.8° |
| C13 | C14 | C9 | 120.0° | 119.8° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C6 | C15 | C16 | 120.8° | 119.9° |
| C6 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | C3 | 119.5° | 120.1° |
| C16 | C15 | H15 | 119.6° | 120.1° |
| C15 | C16 | H16 | 120.2° | 119.9° |
| S2 | N17 | C18 | 119.6° | 120.0° |
| N17 | S2 | O29 | 105.7° | 106.4° |
| S2 | N17 | H17 | 106.9° | 120.0° |
| N17 | C18 | C19 | 109.5° | 109.5° |
| C18 | N17 | H17 | 106.9° | 120.0° |
| N17 | C18 | H18A | 109.5° | 109.5° |
| N17 | C18 | H18B | 109.5° | 109.5° |
| C18 | C19 | C20 | 115.1° | 109.5° |
| C18 | C19 | O25 | 111.6° | 109.5° |
| C19 | C18 | H18A | 109.5° | 109.4° |
| C19 | C18 | H18B | 109.5° | 109.5° |
| C18 | C19 | H19 | 106.5° | 109.5° |
| C19 | C20 | C21 | 107.7° | 109.1° |
| C19 | C20 | O28 | 114.1° | 109.5° |
| C20 | C19 | O25 | 109.6° | 109.4° |
| C19 | C20 | H20 | 107.1° | 109.5° |
| C20 | C19 | H19 | 106.3° | 109.5° |
| C20 | C21 | C22 | 109.0° | 109.1° |
| C20 | C21 | O27 | 112.6° | 109.5° |
| C21 | C20 | O28 | 111.9° | 109.6° |
| C21 | C20 | H20 | 107.2° | 109.5° |
| C20 | C21 | H21 | 108.3° | 109.6° |
| C21 | C22 | C23 | 112.0° | 109.2° |
| C21 | C22 | O26 | 108.7° | 109.5° |
| C22 | C21 | O27 | 109.2° | 109.6° |
| C22 | C21 | H21 | 108.1° | 109.6° |
| C21 | C22 | H22 | 107.7° | 109.5° |
| C22 | C23 | C24 | 112.7° | 109.5° |
| C22 | C23 | O25 | 109.3° | 109.4° |
| C23 | C22 | O26 | 111.4° | 109.6° |
| C23 | C22 | H22 | 107.7° | 109.5° |
| C22 | C23 | H23 | 107.7° | 109.5° |
| C24 | C23 | O25 | 110.2° | 109.4° |
| C23 | C24 | H24C | 109.5° | 109.5° |
| C23 | C24 | H24A | 109.5° | 109.5° |
| C23 | C24 | H24B | 109.5° | 109.4° |
| C24 | C23 | H23 | 108.1° | 109.4° |
| C23 | O25 | C19 | 108.8° | 114.1° |
| O25 | C23 | H23 | 108.7° | 109.5° |
| O26 | C22 | H22 | 109.1° | 109.5° |
| C22 | O26 | H26 | 109.5° | 114.0° |
| O27 | C21 | H21 | 109.5° | 109.6° |
| C21 | O27 | H27 | 109.5° | 113.9° |
| O28 | C20 | H20 | 108.6° | 109.6° |
| C20 | O28 | H28 | 109.5° | 113.9° |
| C3 | C16 | H16 | 120.2° | 119.9° |
| C9 | C14 | H14 | 120.0° | 120.1° |
| O25 | C19 | H19 | 107.3° | 109.5° |
| H24C | C24 | H24A | 109.5° | 109.5° |
| H24C | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S2 | C3 | N17 | 115.2° | 113.5° |
| O1 | S2 | C3 | O29 | 130.7° | 132.9° |
| O1 | S2 | C3 | C4 | 178.5° | 156.5° |
| O1 | S2 | N17 | O29 | 127.7° | 132.9° |
| O1 | S2 | N17 | C18 | 65.7° | 48.5° |
| O1 | S2 | C3 | C16 | 7.4° | 24.1° |
| O1 | S2 | N17 | H17 | 172.9° | 131.5° |
| S2 | C3 | C4 | C16 | 174.1° | 179.4° |
| S2 | C3 | C4 | C5 | 173.7° | 180.0° |
| S2 | C3 | C16 | C15 | 173.8° | 180.0° |
| C3 | S2 | N17 | O29 | 115.4° | 113.6° |
| C3 | S2 | N17 | C18 | 177.5° | 65.0° |
| S2 | C3 | C4 | H4 | 6.3° | 0.3° |
| S2 | C3 | C16 | H16 | 6.3° | 0.3° |
| C3 | S2 | N17 | H17 | 56.1° | 115.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C16 | C15 | 0.4° | 0.6° |
| C4 | C3 | S2 | N17 | 63.2° | 90.0° |
| C4 | C3 | S2 | O29 | 50.8° | 23.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C4 | C3 | C16 | H16 | 179.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 174.5° | 180.0° |
| C4 | C5 | C6 | C15 | 0.0° | 0.0° |
| C5 | C4 | C3 | C16 | 0.4° | 0.6° |
| C5 | C6 | N7 | C15 | 175.2° | 180.0° |
| C5 | C6 | N7 | N8 | 7.9° | 16.7° |
| C5 | C6 | C15 | C16 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C15 | H15 | 180.0° | 180.0° |
| C6 | N7 | N8 | C9 | 14.0° | 31.8° |
| N7 | C6 | C15 | C16 | 176.6° | 180.0° |
| N7 | C6 | C5 | H5 | 5.5° | 0.0° |
| N7 | C6 | C15 | H15 | 3.4° | 0.0° |
| N7 | N8 | C9 | C10 | 163.8° | 17.0° |
| N8 | N7 | C6 | C15 | 176.9° | 163.4° |
| N7 | N8 | C9 | C14 | 27.2° | 162.9° |
| N8 | C9 | C10 | C14 | 170.8° | 179.9° |
| N8 | C9 | C10 | C11 | 170.6° | 180.0° |
| N8 | C9 | C14 | C13 | 167.7° | 179.5° |
| N8 | C9 | C10 | H10 | 9.4° | 0.2° |
| N8 | C9 | C14 | H14 | 12.3° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C14 | C13 | 0.2° | 0.6° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C9 | C14 | H14 | 179.8° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.5° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 0.1° | 0.8° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.2° |
| C14 | C13 | C12 | H12 | 180.0° | 179.4° |
| C6 | C15 | C16 | H15 | 180.0° | 180.0° |
| C6 | C15 | C16 | C3 | 0.1° | 0.2° |
| C15 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C16 | C3 | H16 | 180.0° | 179.7° |
| S2 | N17 | C18 | H17 | 121.4° | 180.0° |
| S2 | N17 | C18 | C19 | 173.7° | 165.0° |
| N17 | S2 | C3 | C16 | 122.6° | 89.4° |
| S2 | N17 | C18 | H18A | 53.7° | 75.0° |
| S2 | N17 | C18 | H18B | 66.3° | 45.0° |
| N17 | C18 | C19 | H18A | 120.0° | 120.0° |
| N17 | C18 | C19 | H18B | 120.0° | 120.0° |
| N17 | C18 | C19 | C20 | 172.9° | 175.0° |
| C18 | N17 | S2 | O29 | 62.1° | 178.5° |
| N17 | C18 | C19 | O25 | 61.3° | 65.0° |
| N17 | C18 | H18A | H18B | 120.0° | 120.0° |
| N17 | C18 | C19 | H19 | 55.4° | 55.0° |
| C18 | C19 | C20 | O25 | 126.8° | 120.0° |
| C18 | C19 | C20 | H19 | 117.6° | 120.0° |
| C18 | C19 | C20 | C21 | 168.7° | 177.6° |
| C18 | C19 | O25 | C23 | 163.3° | 178.9° |
| C18 | C19 | C20 | O28 | 43.9° | 62.5° |
| C18 | C19 | O25 | H19 | 116.3° | 120.0° |
| C18 | C19 | C20 | H20 | 76.3° | 57.7° |
| C19 | C18 | N17 | H17 | 64.9° | 15.0° |
| C19 | C18 | H18A | H18B | 120.0° | 120.0° |
| C19 | C20 | C21 | O28 | 126.1° | 119.9° |
| C19 | C20 | C21 | H20 | 114.9° | 119.9° |
| C19 | C20 | C21 | C22 | 55.7° | 57.0° |
| C20 | C19 | O25 | C23 | 68.0° | 61.1° |
| C19 | C20 | C21 | O27 | 177.0° | 176.8° |
| C19 | C20 | O28 | H20 | 119.3° | 120.2° |
| C20 | C19 | O25 | H19 | 115.0° | 120.0° |
| C19 | C20 | C21 | H21 | 61.8° | 62.9° |
| C20 | C19 | C18 | H18A | 67.1° | 65.0° |
| C20 | C19 | C18 | H18B | 52.9° | 55.0° |
| C19 | C20 | O28 | H28 | 180.0° | 179.7° |
| C20 | C21 | C22 | O27 | 123.4° | 119.9° |
| C20 | C21 | C22 | H21 | 117.6° | 119.9° |
| C20 | C21 | C22 | C23 | 52.9° | 57.0° |
| C20 | C21 | C22 | O26 | 70.6° | 63.0° |
| C20 | C21 | O27 | H21 | 120.6° | 120.2° |
| C21 | C20 | O28 | H20 | 118.2° | 120.2° |
| C21 | C20 | C19 | O25 | 64.5° | 57.6° |
| C20 | C21 | C22 | H22 | 171.3° | 176.9° |
| C21 | C20 | C19 | H19 | 51.1° | 62.4° |
| C20 | C21 | O27 | H27 | 180.0° | 180.0° |
| C21 | C20 | O28 | H28 | 57.5° | 60.0° |
| C21 | C22 | C23 | O26 | 122.0° | 119.9° |
| C21 | C22 | C23 | H22 | 118.3° | 119.9° |
| C21 | C22 | C23 | C24 | 178.4° | 177.6° |
| C21 | C22 | C23 | O25 | 55.5° | 57.6° |
| C21 | C22 | O26 | H22 | 117.2° | 120.1° |
| C22 | C21 | O27 | H21 | 118.2° | 120.2° |
| C22 | C21 | C20 | O28 | 178.3° | 176.8° |
| C22 | C21 | C20 | H20 | 59.3° | 62.9° |
| C21 | C22 | C23 | H23 | 62.5° | 62.4° |
| C21 | C22 | O26 | H26 | 180.0° | 180.0° |
| C22 | C21 | O27 | H27 | 58.8° | 60.4° |
| C22 | C23 | C24 | O25 | 122.4° | 120.0° |
| C22 | C23 | C24 | H23 | 118.9° | 120.0° |
| C22 | C23 | O25 | H23 | 117.4° | 120.0° |
| C23 | C22 | O26 | H22 | 118.8° | 120.2° |
| C23 | C22 | C21 | O27 | 176.3° | 176.8° |
| C22 | C23 | O25 | C19 | 62.1° | 61.1° |
| C23 | C22 | C21 | H21 | 64.7° | 62.9° |
| C22 | C23 | C24 | H24C | 180.0° | 60.0° |
| C22 | C23 | C24 | H24A | 60.0° | 180.0° |
| C22 | C23 | C24 | H24B | 60.0° | 60.0° |
| C23 | C22 | O26 | H26 | 56.1° | 60.2° |
| C24 | C23 | O25 | H23 | 118.2° | 120.0° |
| C24 | C23 | C22 | O26 | 56.4° | 57.7° |
| C24 | C23 | O25 | C19 | 173.5° | 178.9° |
| C24 | C23 | C22 | H22 | 63.3° | 62.5° |
| C23 | C24 | H24C | H24A | 120.0° | 120.0° |
| C23 | C24 | H24C | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| O25 | C23 | C22 | O26 | 66.5° | 62.3° |
| O25 | C23 | C22 | H22 | 173.8° | 177.5° |
| O25 | C23 | C24 | H24C | 57.6° | 179.9° |
| O25 | C23 | C24 | H24A | 62.5° | 60.1° |
| O25 | C23 | C24 | H24B | 177.6° | 60.0° |
| C23 | O25 | C19 | H19 | 47.0° | 58.9° |
| O26 | C22 | C21 | O27 | 52.8° | 56.9° |
| O26 | C22 | C21 | H21 | 171.8° | 177.1° |
| O26 | C22 | C23 | H23 | 175.5° | 177.7° |
| O27 | C21 | C20 | O28 | 57.0° | 63.3° |
| O27 | C21 | C20 | H20 | 62.0° | 56.9° |
| O27 | C21 | C22 | H22 | 65.4° | 63.2° |
| O28 | C20 | C19 | O25 | 170.7° | 177.5° |
| O28 | C20 | C21 | H21 | 64.3° | 57.0° |
| O28 | C20 | C19 | H19 | 73.7° | 57.5° |
| O29 | S2 | C3 | C16 | 123.3° | 157.0° |
| O29 | S2 | N17 | H17 | 59.3° | 1.5° |
| C16 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C16 | C15 | H15 | 179.8° | 179.7° |
| C14 | C9 | C10 | H10 | 179.8° | 179.7° |
| C9 | C14 | C13 | H13 | 179.9° | 180.0° |
| O25 | C19 | C20 | H20 | 50.5° | 62.3° |
| O25 | C19 | C18 | H18A | 58.6° | 55.0° |
| O25 | C19 | C18 | H18B | 178.7° | 174.9° |
| C19 | O25 | C23 | H23 | 55.3° | 58.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H13 | C13 | C12 | H12 | 0.0° | 0.2° |
| H13 | C13 | C14 | H14 | 0.1° | 0.8° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 176.7° | 177.2° |
| H20 | C20 | C19 | H19 | 166.1° | 177.7° |
| H20 | C20 | O28 | H28 | 60.6° | 60.1° |
| H21 | C21 | C22 | H22 | 53.7° | 57.0° |
| H21 | C21 | O27 | H27 | 59.4° | 59.8° |
| H22 | C22 | C23 | H23 | 55.8° | 57.5° |
| H22 | C22 | O26 | H26 | 62.7° | 59.9° |
| H24C | C24 | H24A | H24B | 119.9° | 120.0° |
| H24C | C24 | C23 | H23 | 61.1° | 60.0° |
| H24A | C24 | C23 | H23 | 178.9° | 60.0° |
| H24B | C24 | C23 | H23 | 58.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H17 | N17 | C18 | H18A | 175.1° | 105.0° |
| H17 | N17 | C18 | H18B | 55.1° | 135.0° |
| H18A | C18 | C19 | H19 | 175.4° | 175.0° |
| H18B | C18 | C19 | H19 | 64.6° | 65.0° |
