QIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR15 | C13 | sing | 1.89Å | 1.94Å | |
| C13 | N14 | doub | 1.32Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N14 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| N7 | C9 | sing | 1.39Å | 1.35Å | |
| N7 | C6 | sing | 1.35Å | 1.38Å | |
| O18 | C16 | doub | 1.21Å | 1.23Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.43Å | |
| C2 | N1 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C16 | N1 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C19 | C17 | sing | 1.51Å | 1.36Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C | sing | 1.43Å | 1.34Å | |
| C6 | O8 | doub | 1.21Å | 1.23Å | |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C | N | trip | 1.14Å | 0.91Å | |
| C4 | C3 | sing | 1.55Å | 1.50Å | |
| C4 | C5 | sing | 1.55Å | 1.50Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR15 | C13 | N14 | 120.4° | 119.6° |
| BR15 | C13 | C12 | 119.9° | 119.6° |
| N14 | C13 | C12 | 119.7° | 120.8° |
| C13 | N14 | C9 | 123.7° | 121.6° |
| C13 | C12 | C11 | 118.9° | 119.3° |
| C13 | C12 | H15 | 120.6° | 120.4° |
| N14 | C9 | N7 | 116.5° | 119.7° |
| N14 | C9 | C10 | 118.0° | 120.6° |
| C24 | C23 | C22 | 120.0° | 120.1° |
| C23 | C24 | C19 | 121.0° | 120.3° |
| C24 | C23 | H3 | 120.0° | 119.9° |
| C23 | C24 | H4 | 119.5° | 119.9° |
| C23 | C22 | C21 | 119.4° | 119.9° |
| C23 | C22 | H2 | 120.3° | 120.0° |
| C22 | C23 | H3 | 120.0° | 119.9° |
| C24 | C19 | C17 | 120.3° | 119.9° |
| C24 | C19 | C20 | 119.2° | 120.2° |
| C19 | C24 | H4 | 119.5° | 119.9° |
| C22 | C21 | C20 | 121.0° | 119.6° |
| C22 | C21 | C | 119.4° | 120.2° |
| C21 | C22 | H2 | 120.3° | 120.0° |
| C9 | N7 | C6 | 122.1° | 120.0° |
| N7 | C9 | C10 | 125.5° | 119.7° |
| C9 | N7 | H14 | 118.9° | 120.0° |
| N7 | C6 | C2 | 116.3° | 120.0° |
| N7 | C6 | O8 | 125.1° | 120.0° |
| C6 | N7 | H14 | 119.0° | 119.9° |
| O18 | C16 | N1 | 123.4° | 120.0° |
| O18 | C16 | C17 | 121.8° | 120.0° |
| C12 | C11 | C10 | 119.6° | 118.5° |
| C11 | C12 | H15 | 120.5° | 120.3° |
| C12 | C11 | H16 | 120.2° | 120.8° |
| C9 | C10 | C11 | 120.0° | 119.1° |
| C9 | C10 | H17 | 120.0° | 120.4° |
| C6 | C2 | N1 | 112.3° | 109.9° |
| C6 | C2 | C3 | 111.7° | 110.0° |
| C2 | C6 | O8 | 118.6° | 120.0° |
| C6 | C2 | H13 | 110.7° | 109.9° |
| N1 | C2 | C3 | 103.2° | 107.2° |
| C2 | N1 | C16 | 126.3° | 125.6° |
| C2 | N1 | C5 | 108.0° | 108.7° |
| N1 | C2 | H13 | 109.5° | 109.9° |
| C2 | C3 | C4 | 98.1° | 103.0° |
| C2 | C3 | H11 | 112.2° | 110.8° |
| C2 | C3 | H12 | 112.2° | 110.6° |
| C3 | C2 | H13 | 109.2° | 109.9° |
| N1 | C16 | C17 | 114.7° | 120.0° |
| C16 | N1 | C5 | 125.5° | 125.7° |
| C16 | C17 | C19 | 108.4° | 109.4° |
| C16 | C17 | H5 | 109.7° | 109.5° |
| C16 | C17 | H6 | 109.7° | 109.4° |
| C17 | C19 | C20 | 120.5° | 119.9° |
| C19 | C17 | H5 | 109.7° | 109.5° |
| C19 | C17 | H6 | 109.7° | 109.5° |
| C19 | C20 | C21 | 119.3° | 119.9° |
| C19 | C20 | H1 | 120.3° | 120.1° |
| C20 | C21 | C | 119.6° | 120.2° |
| C21 | C20 | H1 | 120.3° | 120.0° |
| C21 | C | N | 177.2° | 180.0° |
| N1 | C5 | C4 | 98.9° | 104.8° |
| N1 | C5 | H7 | 112.0° | 110.3° |
| N1 | C5 | H8 | 112.0° | 110.4° |
| C10 | C11 | H16 | 120.2° | 120.7° |
| C11 | C10 | H17 | 120.0° | 120.4° |
| C3 | C4 | C5 | 101.5° | 101.6° |
| C3 | C4 | H9 | 111.4° | 111.0° |
| C3 | C4 | H10 | 111.4° | 111.0° |
| C4 | C3 | H11 | 112.2° | 110.7° |
| C4 | C3 | H12 | 112.2° | 110.8° |
| C4 | C5 | H7 | 112.0° | 110.4° |
| C4 | C5 | H8 | 112.0° | 110.5° |
| C5 | C4 | H9 | 111.5° | 110.9° |
| C5 | C4 | H10 | 111.4° | 111.2° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 110.3° |
| H9 | C4 | H10 | 109.5° | 110.9° |
| H11 | C3 | H12 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR15 | C13 | N14 | C12 | 179.6° | 179.9° |
| BR15 | C13 | N14 | C9 | 180.0° | 180.0° |
| BR15 | C13 | C12 | C11 | 179.9° | 180.0° |
| BR15 | C13 | C12 | H15 | 0.1° | 0.0° |
| C13 | N14 | C9 | N7 | 179.7° | 179.9° |
| N14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | N14 | C9 | C10 | 0.3° | 0.2° |
| N14 | C13 | C12 | H15 | 179.7° | 180.0° |
| C12 | C13 | N14 | C9 | 0.4° | 0.1° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.2° |
| C13 | C12 | C11 | H16 | 179.3° | 180.0° |
| N14 | C9 | N7 | C10 | 180.0° | 179.8° |
| N14 | C9 | N7 | C6 | 153.8° | 5.3° |
| N14 | C9 | C10 | C11 | 1.3° | 0.4° |
| N14 | C9 | N7 | H14 | 26.2° | 174.7° |
| N14 | C9 | C10 | H17 | 178.7° | 179.8° |
| C24 | C23 | C22 | H3 | 180.0° | 179.7° |
| C23 | C24 | C19 | H4 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C23 | C24 | C19 | C17 | 180.0° | 180.0° |
| C23 | C24 | C19 | C20 | 0.9° | 0.6° |
| C24 | C23 | C22 | H2 | 179.8° | 180.0° |
| C22 | C23 | C24 | C19 | 0.4° | 0.3° |
| C23 | C22 | C21 | H2 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | C | 179.6° | 179.7° |
| C22 | C23 | C24 | H4 | 179.6° | 180.0° |
| C24 | C19 | C17 | C16 | 96.0° | 90.0° |
| C24 | C19 | C17 | C20 | 179.1° | 179.4° |
| C24 | C19 | C20 | C21 | 0.8° | 0.6° |
| C24 | C19 | C20 | H1 | 179.2° | 179.5° |
| C19 | C24 | C23 | H3 | 179.6° | 180.0° |
| C24 | C19 | C17 | H5 | 144.2° | 150.0° |
| C24 | C19 | C17 | H6 | 23.8° | 29.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C20 | C | 179.9° | 179.7° |
| C22 | C21 | C | N | 179.8° | 50.4° |
| C22 | C21 | C20 | H1 | 179.8° | 179.8° |
| C21 | C22 | C23 | H3 | 179.8° | 179.7° |
| C9 | N7 | C6 | H14 | 180.0° | 180.0° |
| C9 | N7 | C6 | C2 | 175.4° | 174.9° |
| C9 | N7 | C6 | O8 | 3.4° | 5.1° |
| N7 | C9 | C10 | C11 | 178.8° | 179.8° |
| N7 | C9 | C10 | H17 | 1.2° | 0.0° |
| C6 | N7 | C9 | C10 | 26.2° | 174.9° |
| N7 | C6 | C2 | O8 | 178.9° | 180.0° |
| N7 | C6 | C2 | N1 | 132.3° | 180.0° |
| N7 | C6 | C2 | C3 | 112.3° | 62.1° |
| N7 | C6 | C2 | H13 | 9.6° | 59.0° |
| O18 | C16 | N1 | C2 | 4.2° | 0.3° |
| O18 | C16 | N1 | C17 | 177.1° | 180.0° |
| O18 | C16 | C17 | C19 | 2.3° | 0.0° |
| O18 | C16 | N1 | C5 | 179.1° | 180.0° |
| O18 | C16 | C17 | H5 | 117.5° | 120.0° |
| O18 | C16 | C17 | H6 | 122.2° | 120.0° |
| C12 | C11 | C10 | C9 | 1.4° | 0.5° |
| C12 | C11 | C10 | H16 | 180.0° | 179.8° |
| C12 | C11 | C10 | H17 | 178.6° | 179.7° |
| C9 | C10 | C11 | H17 | 180.0° | 179.8° |
| C10 | C9 | N7 | H14 | 153.8° | 5.1° |
| C9 | C10 | C11 | H16 | 178.6° | 179.8° |
| C6 | C2 | N1 | C3 | 120.4° | 119.6° |
| C6 | C2 | N1 | H13 | 123.4° | 121.0° |
| C6 | C2 | C3 | H13 | 122.7° | 121.1° |
| C6 | C2 | N1 | C16 | 49.1° | 61.6° |
| C6 | C2 | N1 | C5 | 126.6° | 118.1° |
| C6 | C2 | C3 | C4 | 156.7° | 141.4° |
| C6 | C2 | C3 | H11 | 38.6° | 100.2° |
| C6 | C2 | C3 | H12 | 85.2° | 22.9° |
| C2 | C6 | N7 | H14 | 4.6° | 5.1° |
| N1 | C2 | C3 | H13 | 116.4° | 119.4° |
| C2 | N1 | C16 | C5 | 174.9° | 179.7° |
| C2 | N1 | C16 | C17 | 178.7° | 179.7° |
| N1 | C2 | C6 | O8 | 46.6° | 0.0° |
| N1 | C2 | C3 | C4 | 35.9° | 21.9° |
| C2 | N1 | C5 | C4 | 26.1° | 24.4° |
| C2 | N1 | C5 | H7 | 144.3° | 143.2° |
| C2 | N1 | C5 | H8 | 92.1° | 94.6° |
| N1 | C2 | C3 | H11 | 82.2° | 140.3° |
| N1 | C2 | C3 | H12 | 154.0° | 96.6° |
| C3 | C2 | N1 | C16 | 169.5° | 178.9° |
| C3 | C2 | C6 | O8 | 68.7° | 117.9° |
| C3 | C2 | N1 | C5 | 6.2° | 1.4° |
| C2 | C3 | C4 | H11 | 118.1° | 118.5° |
| C2 | C3 | C4 | H12 | 118.1° | 118.4° |
| C2 | C3 | C4 | C5 | 53.9° | 35.3° |
| C2 | C3 | C4 | H9 | 172.6° | 82.6° |
| C2 | C3 | C4 | H10 | 64.8° | 153.6° |
| C2 | C3 | H11 | H12 | 125.3° | 123.1° |
| N1 | C16 | C17 | C19 | 174.8° | 180.0° |
| C16 | N1 | C5 | C4 | 158.2° | 155.9° |
| N1 | C16 | C17 | H5 | 65.3° | 60.0° |
| N1 | C16 | C17 | H6 | 55.0° | 60.0° |
| C16 | N1 | C5 | H7 | 40.0° | 37.1° |
| C16 | N1 | C5 | H8 | 83.6° | 85.1° |
| C16 | N1 | C2 | H13 | 74.3° | 59.4° |
| C16 | C17 | C19 | H5 | 119.9° | 120.0° |
| C16 | C17 | C19 | H6 | 119.8° | 119.9° |
| C16 | C17 | C19 | C20 | 84.9° | 90.6° |
| C17 | C16 | N1 | C5 | 3.8° | 0.1° |
| C16 | C17 | H5 | H6 | 120.5° | 120.0° |
| C17 | C19 | C20 | C21 | 179.9° | 180.0° |
| C17 | C19 | C20 | H1 | 0.1° | 0.1° |
| C17 | C19 | C24 | H4 | 0.0° | 0.3° |
| C19 | C17 | H5 | H6 | 120.5° | 120.1° |
| C19 | C20 | C21 | H1 | 180.0° | 179.9° |
| C19 | C20 | C21 | C | 179.8° | 180.0° |
| C20 | C19 | C24 | H4 | 179.1° | 179.7° |
| C20 | C19 | C17 | H5 | 34.9° | 29.4° |
| C20 | C19 | C17 | H6 | 155.2° | 149.5° |
| C20 | C21 | C | N | 0.1° | 129.8° |
| C20 | C21 | C22 | H2 | 179.8° | 180.0° |
| C | C21 | C20 | H1 | 0.1° | 0.1° |
| C | C21 | C22 | H2 | 0.3° | 0.3° |
| O8 | C6 | C2 | H13 | 169.4° | 121.0° |
| O8 | C6 | N7 | H14 | 176.6° | 174.9° |
| N1 | C5 | C4 | C3 | 49.8° | 37.1° |
| N1 | C5 | C4 | H7 | 118.2° | 118.8° |
| N1 | C5 | C4 | H8 | 118.2° | 118.9° |
| N1 | C5 | H7 | H8 | 124.9° | 122.2° |
| N1 | C5 | C4 | H9 | 168.5° | 81.0° |
| N1 | C5 | C4 | H10 | 68.9° | 155.2° |
| C5 | N1 | C2 | H13 | 110.0° | 120.9° |
| C10 | C11 | C12 | H15 | 179.4° | 179.7° |
| C3 | C4 | C5 | H9 | 118.7° | 118.0° |
| C3 | C4 | C5 | H10 | 118.7° | 118.1° |
| C3 | C4 | C5 | H7 | 168.1° | 155.8° |
| C3 | C4 | C5 | H8 | 68.4° | 81.9° |
| C3 | C4 | H9 | H10 | 123.7° | 123.9° |
| C4 | C3 | H11 | H12 | 125.3° | 123.2° |
| C4 | C3 | C2 | H13 | 80.5° | 97.5° |
| C4 | C5 | H7 | H8 | 125.0° | 122.4° |
| C5 | C4 | H9 | H10 | 123.7° | 124.0° |
| C5 | C4 | C3 | H11 | 64.2° | 153.9° |
| C5 | C4 | C3 | H12 | 172.0° | 83.0° |
| H2 | C22 | C23 | H3 | 0.2° | 0.3° |
| H3 | C23 | C24 | H4 | 0.4° | 0.3° |
| H7 | C5 | C4 | H9 | 73.3° | 37.8° |
| H7 | C5 | C4 | H10 | 49.4° | 86.1° |
| H8 | C5 | C4 | H9 | 50.3° | 160.1° |
| H8 | C5 | C4 | H10 | 172.9° | 36.2° |
| H9 | C4 | C3 | H11 | 54.5° | 36.0° |
| H9 | C4 | C3 | H12 | 69.3° | 159.1° |
| H10 | C4 | C3 | H11 | 177.1° | 87.9° |
| H10 | C4 | C3 | H12 | 53.3° | 35.2° |
| H11 | C3 | C2 | H13 | 161.3° | 20.9° |
| H12 | C3 | C2 | H13 | 37.6° | 144.0° |
| H15 | C12 | C11 | H16 | 0.6° | 0.0° |
| H16 | C11 | C10 | H17 | 1.4° | 0.0° |
