J4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.46Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N4 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.42Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| N6 | C8 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | O10 | sing | 1.37Å | 1.40Å | |
| C8 | S11 | sing | 1.76Å | 1.70Å | |
| C9 | O12 | sing | 1.37Å | 1.42Å | |
| O10 | C13 | sing | 1.44Å | 1.46Å | |
| S11 | C14 | sing | 1.81Å | 1.81Å | |
| O12 | C13 | sing | 1.44Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N17 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.47Å | |
| N17 | C20 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.50Å | |
| C21 | O24 | sing | 1.36Å | 1.39Å | |
| O24 | C25 | sing | 1.43Å | 1.42Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.0° | 120.1° |
| C2 | C1 | N4 | 107.4° | 106.2° |
| C1 | C2 | C5 | 126.0° | 119.6° |
| C1 | C2 | N6 | 108.5° | 107.1° |
| C3 | C1 | N4 | 132.6° | 133.8° |
| C1 | C3 | C7 | 112.4° | 119.9° |
| C1 | C3 | H1 | 123.8° | 120.1° |
| C1 | N4 | C8 | 103.9° | 107.2° |
| C1 | N4 | H2 | 128.1° | 126.4° |
| C5 | C2 | N6 | 125.5° | 133.2° |
| C2 | C5 | C9 | 112.8° | 119.9° |
| C2 | C5 | H3 | 123.6° | 120.0° |
| C2 | N6 | C8 | 106.7° | 109.6° |
| C3 | C7 | C9 | 127.0° | 120.2° |
| C3 | C7 | O10 | 127.4° | 131.2° |
| C7 | C3 | H1 | 123.8° | 120.0° |
| N4 | C8 | N6 | 113.5° | 109.8° |
| N4 | C8 | S11 | 125.0° | 125.1° |
| C8 | N4 | H2 | 128.0° | 126.3° |
| C5 | C9 | C7 | 121.8° | 120.3° |
| C5 | C9 | O12 | 126.7° | 131.2° |
| C9 | C5 | H3 | 123.6° | 120.1° |
| N6 | C8 | S11 | 121.5° | 125.1° |
| C9 | C7 | O10 | 105.6° | 108.6° |
| C7 | C9 | O12 | 111.5° | 108.5° |
| C7 | O10 | C13 | 108.4° | 105.5° |
| C8 | S11 | C14 | 105.1° | 100.0° |
| C9 | O12 | C13 | 104.6° | 105.5° |
| O10 | C13 | O12 | 107.0° | 103.8° |
| O10 | C13 | H5 | 110.1° | 110.5° |
| O10 | C13 | H6 | 110.1° | 110.5° |
| S11 | C14 | C15 | 111.1° | 109.5° |
| S11 | C14 | H7 | 109.0° | 109.5° |
| S11 | C14 | H8 | 109.1° | 109.5° |
| O12 | C13 | H5 | 110.1° | 110.6° |
| O12 | C13 | H6 | 110.1° | 110.6° |
| C14 | C15 | C16 | 121.1° | 119.6° |
| C14 | C15 | N17 | 116.4° | 119.5° |
| C15 | C14 | H7 | 109.1° | 109.4° |
| C15 | C14 | H8 | 109.1° | 109.5° |
| C16 | C15 | N17 | 122.5° | 120.9° |
| C15 | C16 | C18 | 118.8° | 119.2° |
| C15 | C16 | C19 | 121.9° | 120.4° |
| C15 | N17 | C20 | 119.8° | 121.8° |
| C18 | C16 | C19 | 119.4° | 120.4° |
| C16 | C18 | C21 | 118.1° | 118.4° |
| C16 | C18 | C22 | 121.4° | 120.8° |
| C16 | C19 | H9 | 109.5° | 109.5° |
| C16 | C19 | H10 | 109.5° | 109.5° |
| C16 | C19 | H11 | 109.4° | 109.5° |
| N17 | C20 | C21 | 120.3° | 120.6° |
| N17 | C20 | C23 | 117.9° | 119.7° |
| C21 | C18 | C22 | 120.4° | 120.8° |
| C18 | C21 | C20 | 120.5° | 119.1° |
| C18 | C21 | O24 | 117.1° | 120.5° |
| C18 | C22 | H12 | 109.5° | 109.5° |
| C18 | C22 | H13 | 109.4° | 109.5° |
| C18 | C22 | H14 | 109.5° | 109.5° |
| C21 | C20 | C23 | 121.8° | 119.7° |
| C20 | C21 | O24 | 122.4° | 120.4° |
| C20 | C23 | H15 | 109.5° | 109.4° |
| C20 | C23 | H16 | 109.5° | 109.4° |
| C20 | C23 | H17 | 109.4° | 109.5° |
| C21 | O24 | C25 | 117.3° | 117.0° |
| O24 | C25 | H18 | 109.5° | 109.5° |
| O24 | C25 | H19 | 109.4° | 109.5° |
| O24 | C25 | H20 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 110.7° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.4° | 109.4° |
| H9 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.4° |
| H12 | C22 | H14 | 109.5° | 109.4° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.4° | 109.5° |
| H15 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.4° |
| H18 | C25 | H20 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.9° | 179.7° |
| C1 | C2 | C5 | N6 | 178.5° | 180.0° |
| C2 | C1 | C3 | C7 | 0.1° | 0.0° |
| C2 | C1 | N4 | C8 | 0.1° | 0.0° |
| C1 | C2 | C5 | C9 | 0.9° | 0.0° |
| C1 | C2 | N6 | C8 | 0.6° | 0.4° |
| C2 | C1 | C3 | H1 | 179.8° | 179.9° |
| C2 | C1 | N4 | H2 | 179.9° | 180.0° |
| C1 | C2 | C5 | H3 | 179.1° | 179.9° |
| C3 | C1 | C2 | C5 | 0.8° | 0.0° |
| C3 | C1 | C2 | N6 | 179.5° | 180.0° |
| C1 | C3 | C7 | H1 | 180.0° | 180.0° |
| C3 | C1 | N4 | C8 | 179.8° | 179.7° |
| C1 | C3 | C7 | C9 | 0.8° | 0.0° |
| C1 | C3 | C7 | O10 | 179.2° | 180.0° |
| C3 | C1 | N4 | H2 | 0.2° | 0.3° |
| N4 | C1 | C2 | C5 | 179.1° | 179.7° |
| N4 | C1 | C2 | N6 | 0.4° | 0.2° |
| N4 | C1 | C3 | C7 | 180.0° | 179.7° |
| C1 | N4 | C8 | H2 | 180.0° | 180.0° |
| C1 | N4 | C8 | N6 | 0.3° | 0.3° |
| C1 | N4 | C8 | S11 | 178.7° | 180.0° |
| N4 | C1 | C3 | H1 | 0.0° | 0.4° |
| C2 | C5 | C9 | H3 | 180.0° | 180.0° |
| C5 | C2 | N6 | C8 | 179.3° | 179.6° |
| C2 | C5 | C9 | C7 | 0.2° | 0.0° |
| C2 | C5 | C9 | O12 | 179.7° | 180.0° |
| C2 | N6 | C8 | N4 | 0.5° | 0.4° |
| N6 | C2 | C5 | C9 | 179.4° | 180.0° |
| C2 | N6 | C8 | S11 | 179.0° | 179.8° |
| N6 | C2 | C5 | H3 | 0.6° | 0.0° |
| C3 | C7 | C9 | C5 | 0.7° | 0.0° |
| C3 | C7 | C9 | O10 | 179.9° | 180.0° |
| C3 | C7 | C9 | O12 | 179.4° | 180.0° |
| C3 | C7 | O10 | C13 | 170.1° | 162.6° |
| N4 | C8 | N6 | S11 | 178.4° | 179.7° |
| N4 | C8 | S11 | C14 | 138.5° | 180.0° |
| C5 | C9 | C7 | O12 | 180.0° | 180.0° |
| C5 | C9 | C7 | O10 | 179.4° | 180.0° |
| C5 | C9 | O12 | C13 | 169.1° | 162.6° |
| N6 | C8 | S11 | C14 | 39.8° | 0.3° |
| N6 | C8 | N4 | H2 | 179.7° | 179.7° |
| C9 | C7 | O10 | C13 | 9.9° | 17.4° |
| C7 | C9 | O12 | C13 | 10.8° | 17.3° |
| C9 | C7 | C3 | H1 | 179.1° | 180.0° |
| C7 | C9 | C5 | H3 | 179.8° | 179.9° |
| O10 | C7 | C9 | O12 | 0.6° | 0.0° |
| C7 | O10 | C13 | O12 | 16.9° | 27.3° |
| O10 | C7 | C3 | H1 | 0.8° | 0.0° |
| C7 | O10 | C13 | H5 | 136.5° | 145.8° |
| C7 | O10 | C13 | H6 | 102.7° | 91.3° |
| C8 | S11 | C14 | C15 | 175.2° | 180.0° |
| S11 | C8 | N4 | H2 | 1.4° | 0.0° |
| C8 | S11 | C14 | H7 | 64.6° | 60.0° |
| C8 | S11 | C14 | H8 | 54.9° | 60.0° |
| C9 | O12 | C13 | O10 | 16.5° | 27.3° |
| O12 | C9 | C5 | H3 | 0.3° | 0.0° |
| C9 | O12 | C13 | H5 | 136.1° | 145.8° |
| C9 | O12 | C13 | H6 | 103.2° | 91.3° |
| O10 | C13 | O12 | H5 | 119.6° | 118.5° |
| O10 | C13 | O12 | H6 | 119.6° | 118.6° |
| O10 | C13 | H5 | H6 | 121.1° | 122.8° |
| S11 | C14 | C15 | H7 | 120.2° | 120.0° |
| S11 | C14 | C15 | H8 | 120.3° | 120.0° |
| S11 | C14 | C15 | C16 | 85.7° | 90.0° |
| S11 | C14 | C15 | N17 | 95.2° | 90.3° |
| S11 | C14 | H7 | H8 | 119.2° | 120.0° |
| O12 | C13 | H5 | H6 | 121.1° | 122.9° |
| C14 | C15 | C16 | N17 | 179.0° | 179.7° |
| C14 | C15 | C16 | C18 | 178.5° | 180.0° |
| C14 | C15 | C16 | C19 | 0.8° | 0.1° |
| C14 | C15 | N17 | C20 | 179.8° | 180.0° |
| C15 | C14 | H7 | H8 | 119.3° | 120.0° |
| C15 | C16 | C18 | C19 | 179.3° | 179.9° |
| C16 | C15 | N17 | C20 | 0.8° | 0.3° |
| C15 | C16 | C18 | C21 | 1.6° | 0.0° |
| C15 | C16 | C18 | C22 | 178.9° | 179.9° |
| C16 | C15 | C14 | H7 | 34.5° | 30.0° |
| C16 | C15 | C14 | H8 | 154.0° | 150.0° |
| C15 | C16 | C19 | H9 | 89.7° | 90.0° |
| C15 | C16 | C19 | H10 | 150.4° | 150.0° |
| C15 | C16 | C19 | H11 | 30.3° | 30.0° |
| N17 | C15 | C16 | C18 | 0.5° | 0.3° |
| N17 | C15 | C16 | C19 | 179.8° | 179.8° |
| C15 | N17 | C20 | C21 | 0.8° | 0.0° |
| C15 | N17 | C20 | C23 | 178.5° | 180.0° |
| N17 | C15 | C14 | H7 | 144.6° | 149.8° |
| N17 | C15 | C14 | H8 | 25.1° | 29.8° |
| C16 | C18 | C21 | C22 | 177.4° | 179.9° |
| C16 | C18 | C21 | C20 | 1.5° | 0.3° |
| C16 | C18 | C21 | O24 | 178.7° | 180.0° |
| C18 | C16 | C19 | H9 | 89.7° | 90.0° |
| C18 | C16 | C19 | H10 | 30.3° | 29.9° |
| C18 | C16 | C19 | H11 | 150.3° | 150.0° |
| C16 | C18 | C22 | H12 | 91.4° | 90.0° |
| C16 | C18 | C22 | H13 | 148.6° | 150.0° |
| C16 | C18 | C22 | H14 | 28.6° | 30.0° |
| C19 | C16 | C18 | C21 | 179.1° | 179.9° |
| C19 | C16 | C18 | C22 | 1.7° | 0.0° |
| C16 | C19 | H9 | H10 | 120.0° | 120.0° |
| C16 | C19 | H9 | H11 | 120.0° | 120.1° |
| C16 | C19 | H10 | H11 | 120.0° | 120.1° |
| N17 | C20 | C21 | C18 | 0.3° | 0.3° |
| N17 | C20 | C21 | C23 | 179.3° | 180.0° |
| N17 | C20 | C21 | O24 | 179.9° | 180.0° |
| N17 | C20 | C23 | H15 | 0.0° | 90.0° |
| N17 | C20 | C23 | H16 | 120.0° | 150.0° |
| N17 | C20 | C23 | H17 | 120.0° | 30.0° |
| C18 | C21 | C20 | O24 | 179.8° | 179.7° |
| C18 | C21 | C20 | C23 | 179.6° | 179.7° |
| C18 | C21 | O24 | C25 | 159.5° | 89.9° |
| C21 | C18 | C22 | H12 | 91.3° | 90.1° |
| C21 | C18 | C22 | H13 | 28.7° | 29.9° |
| C21 | C18 | C22 | H14 | 148.7° | 150.0° |
| C22 | C18 | C21 | C20 | 178.9° | 179.8° |
| C22 | C18 | C21 | O24 | 1.3° | 0.1° |
| C18 | C22 | H12 | H13 | 120.0° | 120.0° |
| C18 | C22 | H12 | H14 | 120.0° | 120.0° |
| C18 | C22 | H13 | H14 | 120.0° | 120.0° |
| C20 | C21 | O24 | C25 | 20.7° | 89.7° |
| C21 | C20 | C23 | H15 | 179.3° | 90.0° |
| C21 | C20 | C23 | H16 | 59.4° | 30.0° |
| C21 | C20 | C23 | H17 | 60.7° | 150.0° |
| C23 | C20 | C21 | O24 | 0.6° | 0.0° |
| C20 | C23 | H15 | H16 | 120.0° | 119.9° |
| C20 | C23 | H15 | H17 | 120.0° | 120.0° |
| C20 | C23 | H16 | H17 | 120.0° | 120.1° |
| C21 | O24 | C25 | H18 | 180.0° | 180.0° |
| C21 | O24 | C25 | H19 | 60.0° | 60.0° |
| C21 | O24 | C25 | H20 | 60.0° | 60.0° |
| O24 | C25 | H18 | H19 | 120.0° | 120.0° |
| O24 | C25 | H18 | H20 | 120.0° | 120.0° |
| O24 | C25 | H19 | H20 | 120.0° | 120.0° |
| H9 | C19 | H10 | H11 | 120.0° | 119.9° |
| H12 | C22 | H13 | H14 | 120.0° | 120.0° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
| H18 | C25 | H19 | H20 | 120.0° | 119.9° |
