IQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | S1 | sing | 1.66Å | 1.67Å | |
| O15 | S13 | doub | 1.42Å | 1.45Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| S1 | C7 | sing | 1.76Å | 1.71Å | |
| S1 | O5 | doub | 1.42Å | 1.45Å | |
| S1 | O6 | doub | 1.42Å | 1.46Å | |
| C8 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.47Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.50Å | Aromatic |
| C10 | C17 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | doub | 1.37Å | 1.46Å | Aromatic |
| C11 | S13 | sing | 1.77Å | 1.69Å | |
| O18 | C17 | doub | 1.22Å | 1.29Å | |
| C17 | N16 | sing | 1.35Å | 1.38Å | |
| N16 | S13 | sing | 1.67Å | 1.64Å | |
| N16 | C19 | sing | 1.46Å | 1.50Å | |
| S13 | O14 | doub | 1.42Å | 1.44Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | S1 | C7 | 107.0° | 107.2° |
| N7 | S1 | O5 | 122.6° | 106.4° |
| N7 | S1 | O6 | 112.3° | 106.4° |
| S1 | N7 | H2 | 109.5° | 120.0° |
| S1 | N7 | H3 | 109.4° | 120.0° |
| O15 | S13 | C11 | 124.8° | 107.5° |
| O15 | S13 | N16 | 107.9° | 107.5° |
| O15 | S13 | O14 | 105.2° | 124.1° |
| C21 | C20 | C19 | 111.7° | 109.5° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | C26 | 120.5° | 120.0° |
| C21 | C20 | H8 | 108.9° | 109.5° |
| C21 | C20 | H9 | 108.9° | 109.4° |
| C20 | C19 | N16 | 118.6° | 109.5° |
| C20 | C19 | H6 | 107.1° | 109.5° |
| C20 | C19 | H7 | 107.1° | 109.4° |
| C19 | C20 | H8 | 108.9° | 109.5° |
| C19 | C20 | H9 | 108.9° | 109.5° |
| C7 | S1 | O5 | 119.0° | 106.4° |
| C7 | S1 | O6 | 90.9° | 106.4° |
| S1 | C7 | C8 | 118.1° | 120.2° |
| S1 | C7 | C12 | 126.3° | 120.2° |
| O5 | S1 | O6 | 99.9° | 123.2° |
| C7 | C8 | C9 | 122.3° | 120.9° |
| C8 | C7 | C12 | 115.6° | 119.5° |
| C7 | C8 | H4 | 118.9° | 119.5° |
| C8 | C9 | C10 | 121.7° | 120.4° |
| C9 | C8 | H4 | 118.9° | 119.6° |
| C8 | C9 | H5 | 119.2° | 119.8° |
| C7 | C12 | C11 | 125.1° | 119.7° |
| C7 | C12 | H1 | 117.4° | 120.2° |
| C9 | C10 | C11 | 121.1° | 117.5° |
| C9 | C10 | C17 | 134.6° | 130.0° |
| C10 | C9 | H5 | 119.2° | 119.8° |
| C11 | C10 | C17 | 104.3° | 112.5° |
| C10 | C11 | C12 | 114.3° | 122.0° |
| C10 | C11 | S13 | 111.0° | 103.8° |
| C10 | C17 | O18 | 120.8° | 121.1° |
| C10 | C17 | N16 | 116.7° | 118.0° |
| C12 | C11 | S13 | 134.6° | 134.2° |
| C11 | C12 | H1 | 117.5° | 120.1° |
| C11 | S13 | N16 | 97.8° | 100.1° |
| C11 | S13 | O14 | 114.3° | 107.5° |
| O18 | C17 | N16 | 122.5° | 120.9° |
| C17 | N16 | S13 | 110.1° | 105.6° |
| C17 | N16 | C19 | 134.6° | 127.4° |
| S13 | N16 | C19 | 115.1° | 127.0° |
| N16 | S13 | O14 | 104.7° | 107.5° |
| N16 | C19 | H6 | 107.1° | 109.5° |
| N16 | C19 | H7 | 107.1° | 109.5° |
| C22 | C21 | C26 | 118.9° | 119.9° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C21 | C22 | H10 | 119.7° | 120.0° |
| C21 | C26 | C25 | 120.3° | 120.0° |
| C21 | C26 | H14 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | H10 | 119.6° | 120.0° |
| C22 | C23 | H11 | 119.9° | 120.0° |
| C26 | C25 | C24 | 120.2° | 120.0° |
| C26 | C25 | H13 | 119.9° | 120.0° |
| C25 | C26 | H14 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C24 | C23 | H11 | 120.0° | 120.0° |
| C23 | C24 | H12 | 120.1° | 120.0° |
| C25 | C24 | H12 | 120.1° | 120.0° |
| C24 | C25 | H13 | 119.9° | 120.0° |
| H2 | N7 | H3 | 109.5° | 120.0° |
| H6 | C19 | H7 | 109.5° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | S1 | C7 | O5 | 144.4° | 113.5° |
| N7 | S1 | C7 | O6 | 113.7° | 113.5° |
| N7 | S1 | O5 | O6 | 124.7° | 123.0° |
| N7 | S1 | C7 | C8 | 41.5° | 90.0° |
| N7 | S1 | C7 | C12 | 139.6° | 90.0° |
| S1 | N7 | H2 | H3 | 120.0° | 180.0° |
| O15 | S13 | C11 | C10 | 120.8° | 112.2° |
| O15 | S13 | C11 | C12 | 62.6° | 67.7° |
| O15 | S13 | C11 | N16 | 118.3° | 112.1° |
| O15 | S13 | C11 | O14 | 131.7° | 135.7° |
| O15 | S13 | N16 | C17 | 133.5° | 112.3° |
| O15 | S13 | N16 | O14 | 111.7° | 135.8° |
| O15 | S13 | N16 | C19 | 50.2° | 67.8° |
| C21 | C20 | C19 | H8 | 120.3° | 120.0° |
| C21 | C20 | C19 | H9 | 120.4° | 120.0° |
| C21 | C20 | C19 | N16 | 131.7° | 180.0° |
| C20 | C21 | C22 | C26 | 179.7° | 179.8° |
| C20 | C21 | C22 | C23 | 179.6° | 180.0° |
| C20 | C21 | C26 | C25 | 179.7° | 179.7° |
| C21 | C20 | C19 | H6 | 10.4° | 59.9° |
| C21 | C20 | C19 | H7 | 107.0° | 60.0° |
| C21 | C20 | H8 | H9 | 119.0° | 120.0° |
| C20 | C21 | C22 | H10 | 0.4° | 0.0° |
| C20 | C21 | C26 | H14 | 0.3° | 0.0° |
| C20 | C19 | N16 | C17 | 42.8° | 84.9° |
| C20 | C19 | N16 | S13 | 142.1° | 95.0° |
| C20 | C19 | N16 | H6 | 121.3° | 120.0° |
| C20 | C19 | N16 | H7 | 121.3° | 120.0° |
| C19 | C20 | C21 | C22 | 92.0° | 90.0° |
| C19 | C20 | C21 | C26 | 88.4° | 90.2° |
| C20 | C19 | H6 | H7 | 115.9° | 119.9° |
| C19 | C20 | H8 | H9 | 119.0° | 120.0° |
| C7 | S1 | O5 | O6 | 96.6° | 122.9° |
| S1 | C7 | C8 | C12 | 179.0° | 179.9° |
| S1 | C7 | C8 | C9 | 179.8° | 180.0° |
| S1 | C7 | C12 | C11 | 179.3° | 180.0° |
| S1 | C7 | C12 | H1 | 0.7° | 0.0° |
| C7 | S1 | N7 | H2 | 180.0° | 0.0° |
| C7 | S1 | N7 | H3 | 60.0° | 180.0° |
| S1 | C7 | C8 | H4 | 0.2° | 0.1° |
| O5 | S1 | C7 | C8 | 174.1° | 156.5° |
| O5 | S1 | C7 | C12 | 4.8° | 23.6° |
| O5 | S1 | N7 | H2 | 37.1° | 113.5° |
| O5 | S1 | N7 | H3 | 82.9° | 66.5° |
| O6 | S1 | C7 | C8 | 72.2° | 23.6° |
| O6 | S1 | C7 | C12 | 106.6° | 156.5° |
| O6 | S1 | N7 | H2 | 81.8° | 113.5° |
| O6 | S1 | N7 | H3 | 158.2° | 66.5° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C12 | C11 | 1.8° | 0.1° |
| C8 | C7 | C12 | H1 | 178.2° | 180.0° |
| C7 | C8 | C9 | H5 | 179.9° | 179.9° |
| C9 | C8 | C7 | C12 | 0.8° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | C17 | 179.3° | 180.0° |
| C7 | C12 | C11 | C10 | 1.7° | 0.1° |
| C7 | C12 | C11 | H1 | 180.0° | 179.9° |
| C7 | C12 | C11 | S13 | 178.3° | 180.0° |
| C12 | C7 | C8 | H4 | 179.2° | 180.0° |
| C9 | C10 | C11 | C17 | 179.4° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C9 | C10 | C11 | S13 | 178.0° | 180.0° |
| C9 | C10 | C17 | O18 | 0.7° | 0.0° |
| C9 | C10 | C17 | N16 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 179.9° | 180.0° |
| C10 | C11 | C12 | S13 | 176.5° | 180.0° |
| C11 | C10 | C17 | O18 | 180.0° | 180.0° |
| C11 | C10 | C17 | N16 | 0.8° | 0.2° |
| C10 | C11 | S13 | N16 | 2.5° | 0.1° |
| C10 | C11 | S13 | O14 | 107.5° | 112.0° |
| C10 | C11 | C12 | H1 | 178.3° | 180.0° |
| C11 | C10 | C9 | H5 | 179.8° | 179.9° |
| C17 | C10 | C11 | C12 | 178.7° | 180.0° |
| C17 | C10 | C11 | S13 | 1.3° | 0.1° |
| C10 | C17 | O18 | N16 | 179.2° | 179.8° |
| C10 | C17 | N16 | S13 | 2.6° | 0.3° |
| C10 | C17 | N16 | C19 | 177.9° | 179.8° |
| C17 | C10 | C9 | H5 | 0.7° | 0.0° |
| C12 | C11 | S13 | N16 | 179.1° | 179.9° |
| C12 | C11 | S13 | O14 | 69.1° | 68.0° |
| C11 | S13 | N16 | C17 | 2.9° | 0.2° |
| C11 | S13 | N16 | O14 | 117.7° | 112.1° |
| C11 | S13 | N16 | C19 | 179.2° | 179.9° |
| S13 | C11 | C12 | H1 | 1.8° | 0.1° |
| O18 | C17 | N16 | S13 | 178.2° | 179.9° |
| O18 | C17 | N16 | C19 | 2.9° | 0.0° |
| C17 | N16 | S13 | C19 | 176.3° | 180.0° |
| C17 | N16 | S13 | O14 | 114.8° | 111.9° |
| C17 | N16 | C19 | H6 | 78.5° | 35.1° |
| C17 | N16 | C19 | H7 | 164.1° | 155.1° |
| S13 | N16 | C19 | H6 | 96.6° | 145.0° |
| S13 | N16 | C19 | H7 | 20.8° | 25.0° |
| C19 | N16 | S13 | O14 | 61.5° | 68.0° |
| N16 | C19 | H6 | H7 | 115.9° | 120.0° |
| N16 | C19 | C20 | H8 | 108.0° | 60.0° |
| N16 | C19 | C20 | H9 | 11.3° | 60.0° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 0.1° | 0.5° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C20 | H8 | 28.3° | 30.0° |
| C22 | C21 | C20 | H9 | 147.7° | 150.0° |
| C21 | C22 | C23 | H11 | 179.7° | 180.0° |
| C22 | C21 | C26 | H14 | 179.9° | 179.7° |
| C26 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C26 | C25 | H14 | 180.0° | 179.8° |
| C21 | C26 | C25 | C24 | 0.0° | 0.5° |
| C26 | C21 | C20 | H8 | 151.3° | 149.7° |
| C26 | C21 | C20 | H9 | 32.0° | 29.7° |
| C26 | C21 | C22 | H10 | 179.9° | 179.7° |
| C21 | C26 | C25 | H13 | 180.0° | 179.7° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C22 | C23 | C24 | H12 | 179.6° | 180.0° |
| C26 | C25 | C24 | C23 | 0.3° | 0.2° |
| C26 | C25 | C24 | H13 | 180.0° | 179.8° |
| C26 | C25 | C24 | H12 | 179.8° | 179.8° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | H10 | 179.7° | 180.0° |
| C23 | C24 | C25 | H13 | 179.7° | 180.0° |
| C25 | C24 | C23 | H11 | 179.6° | 180.0° |
| C24 | C25 | C26 | H14 | 180.0° | 179.7° |
| H4 | C8 | C9 | H5 | 0.1° | 0.0° |
| H6 | C19 | C20 | H8 | 130.7° | 179.9° |
| H6 | C19 | C20 | H9 | 110.0° | 60.1° |
| H7 | C19 | C20 | H8 | 13.3° | 60.0° |
| H7 | C19 | C20 | H9 | 132.6° | 180.0° |
| H10 | C22 | C23 | H11 | 0.3° | 0.0° |
| H11 | C23 | C24 | H12 | 0.4° | 0.0° |
| H12 | C24 | C25 | H13 | 0.3° | 0.0° |
| H13 | C25 | C26 | H14 | 0.0° | 0.0° |
