420
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | I | sing | 2.16Å | 1.84Å | |
| C2 | O3 | doub | 1.21Å | 1.24Å | |
| C2 | N4 | sing | 1.35Å | 1.39Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | N7 | sing | 1.46Å | 1.50Å | |
| N7 | S8 | sing | 1.66Å | 1.70Å | |
| S8 | O9 | doub | 1.42Å | 1.45Å | |
| S8 | O10 | doub | 1.42Å | 1.46Å | |
| S8 | C11 | sing | 1.76Å | 1.79Å | |
| C11 | C12 | sing | 1.36Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | N21 | sing | 1.39Å | 1.40Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| N21 | C23 | sing | 1.47Å | 1.45Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | I | 106.8° | 109.5° |
| C1 | C2 | O3 | 123.3° | 120.0° |
| C1 | C2 | N4 | 115.7° | 120.0° |
| C2 | C1 | H11C | 110.4° | 109.5° |
| C2 | C1 | H12C | 111.0° | 109.5° |
| I | C1 | H11C | 110.4° | 109.4° |
| I | C1 | H12C | 111.0° | 109.5° |
| O3 | C2 | N4 | 120.9° | 120.0° |
| C2 | N4 | C5 | 123.0° | 120.0° |
| C2 | N4 | H4 | 118.5° | 120.1° |
| N4 | C5 | C6 | 115.4° | 109.5° |
| C5 | N4 | H4 | 118.5° | 119.9° |
| N4 | C5 | H51C | 107.5° | 109.5° |
| N4 | C5 | H52C | 106.2° | 109.5° |
| C5 | C6 | N7 | 113.6° | 109.5° |
| C6 | C5 | H51C | 107.5° | 109.5° |
| C6 | C5 | H52C | 106.1° | 109.5° |
| C5 | C6 | H61C | 108.2° | 109.5° |
| C5 | C6 | H62C | 107.2° | 109.5° |
| C6 | N7 | S8 | 123.1° | 120.0° |
| N7 | C6 | H61C | 108.1° | 109.5° |
| N7 | C6 | H62C | 107.2° | 109.5° |
| C6 | N7 | H7 | 105.2° | 120.0° |
| N7 | S8 | O9 | 109.6° | 106.4° |
| N7 | S8 | O10 | 106.0° | 106.4° |
| N7 | S8 | C11 | 103.1° | 107.2° |
| S8 | N7 | H7 | 105.1° | 120.0° |
| O9 | S8 | O10 | 120.6° | 123.2° |
| O9 | S8 | C11 | 104.2° | 106.4° |
| O10 | S8 | C11 | 112.0° | 106.4° |
| S8 | C11 | C12 | 119.3° | 120.2° |
| S8 | C11 | C16 | 119.6° | 120.1° |
| C12 | C11 | C16 | 121.0° | 119.7° |
| C11 | C12 | C13 | 120.0° | 121.0° |
| C11 | C12 | H12 | 120.0° | 119.5° |
| C11 | C16 | C15 | 118.7° | 119.3° |
| C11 | C16 | C17 | 123.5° | 121.2° |
| C12 | C13 | C14 | 119.4° | 120.9° |
| C13 | C12 | H12 | 120.0° | 119.5° |
| C12 | C13 | H13 | 120.3° | 119.5° |
| C13 | C14 | C15 | 122.9° | 119.7° |
| C14 | C13 | H13 | 120.3° | 119.5° |
| C13 | C14 | H14 | 118.5° | 120.1° |
| C14 | C15 | C16 | 117.9° | 119.5° |
| C14 | C15 | C20 | 122.5° | 121.3° |
| C15 | C14 | H14 | 118.5° | 120.2° |
| C16 | C15 | C20 | 119.6° | 119.3° |
| C15 | C16 | C17 | 117.7° | 119.5° |
| C15 | C20 | C19 | 119.5° | 119.4° |
| C15 | C20 | N21 | 124.0° | 120.3° |
| C16 | C17 | C18 | 122.7° | 120.0° |
| C16 | C17 | H17 | 118.6° | 120.0° |
| C17 | C18 | C19 | 119.1° | 121.1° |
| C18 | C17 | H17 | 118.6° | 120.0° |
| C17 | C18 | H18 | 120.5° | 119.5° |
| C18 | C19 | C20 | 121.3° | 120.7° |
| C19 | C18 | H18 | 120.4° | 119.5° |
| C18 | C19 | H19 | 119.3° | 119.6° |
| C19 | C20 | N21 | 116.5° | 120.3° |
| C20 | C19 | H19 | 119.3° | 119.7° |
| C20 | N21 | C22 | 118.9° | 111.0° |
| C20 | N21 | C23 | 119.8° | 111.0° |
| C22 | N21 | C23 | 121.3° | 111.0° |
| N21 | C22 | H221 | 109.5° | 109.5° |
| N21 | C22 | H222 | 109.4° | 109.5° |
| N21 | C22 | H223 | 109.4° | 109.5° |
| N21 | C23 | H231 | 109.5° | 109.4° |
| N21 | C23 | H232 | 109.5° | 109.5° |
| N21 | C23 | H233 | 109.5° | 109.5° |
| H11C | C1 | H12C | 107.4° | 109.5° |
| H51C | C5 | H52C | 114.3° | 109.5° |
| H61C | C6 | H62C | 112.7° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | I | H11C | 120.0° | 120.0° |
| C2 | C1 | I | H12C | 121.1° | 120.0° |
| C1 | C2 | O3 | N4 | 178.1° | 180.0° |
| C1 | C2 | N4 | C5 | 177.0° | 180.0° |
| C2 | C1 | H11C | H12C | 121.1° | 120.0° |
| C1 | C2 | N4 | H4 | 3.0° | 0.0° |
| I | C1 | C2 | O3 | 82.4° | 0.0° |
| I | C1 | C2 | N4 | 99.4° | 180.0° |
| I | C1 | H11C | H12C | 121.1° | 120.0° |
| O3 | C2 | N4 | C5 | 4.8° | 0.0° |
| O3 | C2 | C1 | H11C | 37.6° | 120.0° |
| O3 | C2 | C1 | H12C | 156.5° | 120.0° |
| O3 | C2 | N4 | H4 | 175.2° | 180.0° |
| C2 | N4 | C5 | H4 | 180.0° | 179.9° |
| C2 | N4 | C5 | C6 | 68.7° | 180.0° |
| N4 | C2 | C1 | H11C | 140.6° | 60.0° |
| N4 | C2 | C1 | H12C | 21.6° | 60.0° |
| C2 | N4 | C5 | H51C | 51.3° | 60.0° |
| C2 | N4 | C5 | H52C | 174.1° | 60.0° |
| N4 | C5 | C6 | H51C | 120.0° | 120.0° |
| N4 | C5 | C6 | H52C | 117.3° | 120.0° |
| N4 | C5 | C6 | N7 | 151.8° | 180.0° |
| N4 | C5 | H51C | H52C | 117.6° | 120.0° |
| N4 | C5 | C6 | H61C | 31.8° | 60.0° |
| N4 | C5 | C6 | H62C | 90.0° | 60.0° |
| C5 | C6 | N7 | H61C | 120.0° | 120.0° |
| C5 | C6 | N7 | H62C | 118.2° | 120.0° |
| C5 | C6 | N7 | S8 | 166.2° | 164.4° |
| C6 | C5 | N4 | H4 | 111.3° | 0.0° |
| C6 | C5 | H51C | H52C | 117.5° | 120.0° |
| C5 | C6 | H61C | H62C | 118.3° | 120.0° |
| C5 | C6 | N7 | H7 | 46.2° | 15.5° |
| C6 | N7 | S8 | H7 | 120.0° | 180.0° |
| C6 | N7 | S8 | O9 | 142.2° | 178.4° |
| C6 | N7 | S8 | O10 | 86.2° | 48.6° |
| C6 | N7 | S8 | C11 | 31.7° | 64.9° |
| N7 | C6 | C5 | H51C | 88.2° | 60.0° |
| N7 | C6 | C5 | H52C | 34.5° | 60.0° |
| N7 | C6 | H61C | H62C | 118.3° | 120.0° |
| N7 | S8 | O9 | O10 | 123.4° | 123.0° |
| N7 | S8 | O9 | C11 | 109.7° | 114.1° |
| N7 | S8 | O10 | C11 | 111.7° | 114.1° |
| N7 | S8 | C11 | C12 | 118.3° | 116.0° |
| N7 | S8 | C11 | C16 | 61.1° | 63.7° |
| S8 | N7 | C6 | H61C | 73.8° | 44.5° |
| S8 | N7 | C6 | H62C | 48.0° | 75.6° |
| O9 | S8 | O10 | C11 | 123.2° | 122.9° |
| O9 | S8 | C11 | C12 | 127.2° | 130.4° |
| O9 | S8 | C11 | C16 | 53.4° | 49.8° |
| O9 | S8 | N7 | H7 | 22.1° | 1.6° |
| O10 | S8 | C11 | C12 | 4.8° | 2.5° |
| O10 | S8 | C11 | C16 | 174.6° | 177.2° |
| O10 | S8 | N7 | H7 | 153.8° | 131.4° |
| S8 | C11 | C12 | C16 | 179.4° | 179.7° |
| S8 | C11 | C12 | C13 | 179.8° | 180.0° |
| S8 | C11 | C16 | C15 | 179.5° | 179.8° |
| S8 | C11 | C16 | C17 | 0.4° | 0.0° |
| C11 | S8 | N7 | H7 | 88.3° | 115.1° |
| S8 | C11 | C12 | H12 | 0.2° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C12 | C11 | C16 | C17 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | C17 | 179.9° | 179.8° |
| C11 | C16 | C15 | C20 | 179.8° | 179.7° |
| C11 | C16 | C17 | C18 | 179.7° | 180.0° |
| C16 | C11 | C12 | H12 | 179.6° | 179.8° |
| C11 | C16 | C17 | H17 | 0.3° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | C20 | 179.5° | 180.0° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C14 | C15 | C16 | C20 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 179.8° | 179.8° |
| C14 | C15 | C20 | C19 | 179.8° | 179.2° |
| C14 | C15 | C20 | N21 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C16 | C15 | C20 | C19 | 0.4° | 0.5° |
| C16 | C15 | C20 | N21 | 179.7° | 179.8° |
| C16 | C15 | C14 | H14 | 179.6° | 179.8° |
| C15 | C16 | C17 | H17 | 179.6° | 179.8° |
| C20 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C20 | C19 | C18 | 0.4° | 0.8° |
| C15 | C20 | C19 | N21 | 179.9° | 179.3° |
| C15 | C20 | N21 | C22 | 179.8° | 120.0° |
| C15 | C20 | N21 | C23 | 0.1° | 116.0° |
| C20 | C15 | C14 | H14 | 0.5° | 0.0° |
| C15 | C20 | C19 | H19 | 179.6° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.6° |
| C17 | C18 | C19 | H19 | 179.5° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | N21 | 179.6° | 179.9° |
| C19 | C18 | C17 | H17 | 179.5° | 180.0° |
| C19 | C20 | N21 | C22 | 0.3° | 59.3° |
| C19 | C20 | N21 | C23 | 179.9° | 64.7° |
| C20 | C19 | C18 | H18 | 179.5° | 179.5° |
| C20 | N21 | C22 | C23 | 179.7° | 124.0° |
| N21 | C20 | C19 | H19 | 0.4° | 0.4° |
| C20 | N21 | C22 | H221 | 31.9° | 60.0° |
| C20 | N21 | C22 | H222 | 151.9° | 180.0° |
| C20 | N21 | C22 | H223 | 88.1° | 60.0° |
| C20 | N21 | C23 | H231 | 166.5° | 60.0° |
| C20 | N21 | C23 | H232 | 73.5° | 180.0° |
| C20 | N21 | C23 | H233 | 46.5° | 60.0° |
| N21 | C22 | H221 | H222 | 120.0° | 120.0° |
| N21 | C22 | H221 | H223 | 120.0° | 120.1° |
| N21 | C22 | H222 | H223 | 120.0° | 120.1° |
| C22 | N21 | C23 | H231 | 13.9° | 176.1° |
| C22 | N21 | C23 | H232 | 106.2° | 56.0° |
| C22 | N21 | C23 | H233 | 133.8° | 64.0° |
| C23 | N21 | C22 | H221 | 147.8° | 64.0° |
| C23 | N21 | C22 | H222 | 27.7° | 56.0° |
| C23 | N21 | C22 | H223 | 92.2° | 176.0° |
| N21 | C23 | H231 | H232 | 120.0° | 120.0° |
| N21 | C23 | H231 | H233 | 120.0° | 120.0° |
| N21 | C23 | H232 | H233 | 120.0° | 120.0° |
| H4 | N4 | C5 | H51C | 128.7° | 120.0° |
| H4 | N4 | C5 | H52C | 6.0° | 119.9° |
| H51C | C5 | C6 | H61C | 151.8° | 180.0° |
| H51C | C5 | C6 | H62C | 30.0° | 60.0° |
| H52C | C5 | C6 | H61C | 85.5° | 60.0° |
| H52C | C5 | C6 | H62C | 152.7° | 180.0° |
| H61C | C6 | N7 | H7 | 166.2° | 135.5° |
| H62C | C6 | N7 | H7 | 72.0° | 104.4° |
| H12 | C12 | C13 | H13 | 0.7° | 0.0° |
| H13 | C13 | C14 | H14 | 0.7° | 0.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.1° |
| H18 | C18 | C19 | H19 | 0.5° | 0.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
