R7X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR20 | C19 | sing | 1.89Å | 1.97Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N21 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| O27 | C25 | doub | 1.21Å | 1.24Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.35Å | |
| C25 | C22 | sing | 1.47Å | 1.43Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C24 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N14 | C11 | sing | 1.35Å | 1.36Å | |
| O13 | C3 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O10 | C11 | doub | 1.21Å | 1.24Å | |
| C5 | C8 | sing | 1.51Å | 1.39Å | |
| C11 | C12 | sing | 1.51Å | 1.45Å | |
| C3 | C8 | sing | 1.51Å | 1.57Å | |
| C3 | N7 | sing | 1.35Å | 1.35Å | |
| C12 | N7 | sing | 1.47Å | 1.50Å | |
| C12 | C9 | sing | 1.55Å | 1.54Å | |
| N7 | C2 | sing | 1.47Å | 1.51Å | |
| C9 | C1 | sing | 1.55Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| N14 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR20 | C19 | C18 | 121.1° | 119.6° |
| BR20 | C19 | N21 | 119.9° | 119.6° |
| C19 | C18 | C17 | 119.7° | 119.3° |
| C18 | C19 | N21 | 119.0° | 120.8° |
| C19 | C18 | H14 | 120.1° | 120.4° |
| C18 | C17 | C16 | 119.6° | 118.5° |
| C18 | C17 | H13 | 120.2° | 120.7° |
| C17 | C18 | H14 | 120.2° | 120.4° |
| C19 | N21 | C15 | 123.7° | 121.6° |
| C17 | C16 | C15 | 119.9° | 119.1° |
| C17 | C16 | H12 | 120.0° | 120.4° |
| C16 | C17 | H13 | 120.2° | 120.8° |
| N21 | C15 | C16 | 118.0° | 120.6° |
| N21 | C15 | N14 | 116.6° | 119.7° |
| O27 | C25 | C22 | 121.8° | 120.0° |
| O27 | C25 | C26 | 118.7° | 120.0° |
| C24 | C23 | C22 | 121.3° | 119.8° |
| C23 | C24 | C6 | 119.3° | 120.2° |
| C24 | C23 | H18 | 119.4° | 120.1° |
| C23 | C24 | H19 | 120.4° | 119.9° |
| C23 | C22 | C25 | 118.8° | 120.2° |
| C23 | C22 | C4 | 117.1° | 119.6° |
| C22 | C23 | H18 | 119.3° | 120.0° |
| C16 | C15 | N14 | 125.4° | 119.7° |
| C15 | C16 | H12 | 120.0° | 120.5° |
| C15 | N14 | C11 | 119.9° | 120.0° |
| C15 | N14 | H20 | 120.1° | 120.0° |
| C22 | C25 | C26 | 118.8° | 120.0° |
| C25 | C22 | C4 | 124.1° | 120.2° |
| C25 | C26 | H15 | 109.5° | 109.5° |
| C25 | C26 | H16 | 109.5° | 109.5° |
| C25 | C26 | H17 | 109.4° | 109.5° |
| C24 | C6 | C5 | 121.1° | 120.4° |
| C24 | C6 | H2 | 119.4° | 119.8° |
| C6 | C24 | H19 | 120.3° | 120.0° |
| C22 | C4 | C5 | 122.3° | 119.8° |
| C22 | C4 | H1 | 118.9° | 120.1° |
| C6 | C5 | C4 | 118.8° | 120.2° |
| C6 | C5 | C8 | 118.9° | 119.9° |
| C5 | C6 | H2 | 119.5° | 119.8° |
| N14 | C11 | O10 | 123.9° | 120.0° |
| N14 | C11 | C12 | 115.9° | 120.0° |
| C11 | N14 | H20 | 120.1° | 120.0° |
| O13 | C3 | C8 | 122.3° | 120.0° |
| O13 | C3 | N7 | 122.3° | 120.0° |
| C4 | C5 | C8 | 122.1° | 119.9° |
| C5 | C4 | H1 | 118.8° | 120.1° |
| O10 | C11 | C12 | 120.2° | 120.0° |
| C5 | C8 | C3 | 112.4° | 109.4° |
| C5 | C8 | H3 | 108.8° | 109.5° |
| C5 | C8 | H4 | 108.7° | 109.5° |
| C11 | C12 | N7 | 108.9° | 110.4° |
| C11 | C12 | C9 | 112.8° | 110.3° |
| C11 | C12 | H7 | 111.1° | 110.4° |
| C8 | C3 | N7 | 115.4° | 119.9° |
| C3 | C8 | H3 | 108.7° | 109.5° |
| C3 | C8 | H4 | 108.7° | 109.5° |
| C3 | N7 | C12 | 123.7° | 125.6° |
| C3 | N7 | C2 | 128.1° | 125.7° |
| N7 | C12 | C9 | 103.6° | 104.8° |
| C12 | N7 | C2 | 107.8° | 108.7° |
| N7 | C12 | H7 | 110.3° | 110.5° |
| C12 | C9 | C1 | 104.8° | 101.6° |
| C12 | C9 | H5 | 110.6° | 111.0° |
| C12 | C9 | H6 | 110.6° | 111.0° |
| C9 | C12 | H7 | 109.8° | 110.4° |
| N7 | C2 | C1 | 103.2° | 107.2° |
| N7 | C2 | H10 | 111.0° | 109.9° |
| N7 | C2 | H11 | 111.0° | 110.0° |
| C9 | C1 | C2 | 100.2° | 102.9° |
| C1 | C9 | H5 | 110.6° | 111.1° |
| C1 | C9 | H6 | 110.7° | 111.0° |
| C9 | C1 | H8 | 111.7° | 110.7° |
| C9 | C1 | H9 | 111.7° | 110.7° |
| C2 | C1 | H8 | 111.7° | 110.7° |
| C2 | C1 | H9 | 111.8° | 110.9° |
| C1 | C2 | H10 | 111.1° | 109.9° |
| C1 | C2 | H11 | 111.0° | 109.9° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.4° | 110.9° |
| H8 | C1 | H9 | 109.5° | 110.6° |
| H10 | C2 | H11 | 109.5° | 109.9° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR20 | C19 | C18 | N21 | 178.2° | 179.7° |
| BR20 | C19 | C18 | C17 | 179.1° | 180.0° |
| BR20 | C19 | N21 | C15 | 179.3° | 179.8° |
| BR20 | C19 | C18 | H14 | 0.9° | 0.3° |
| C19 | C18 | C17 | H14 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | N21 | C15 | 1.1° | 0.5° |
| C19 | C18 | C17 | H13 | 179.9° | 180.0° |
| C17 | C18 | C19 | N21 | 0.9° | 0.3° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | H12 | 179.4° | 180.0° |
| C19 | N21 | C15 | C16 | 0.4° | 0.5° |
| C19 | N21 | C15 | N14 | 177.2° | 179.8° |
| N21 | C19 | C18 | H14 | 179.1° | 180.0° |
| C17 | C16 | C15 | N21 | 0.4° | 0.2° |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 177.8° | 180.0° |
| C16 | C17 | C18 | H14 | 179.9° | 179.7° |
| N21 | C15 | C16 | N14 | 177.4° | 179.8° |
| N21 | C15 | N14 | C11 | 143.3° | 4.8° |
| N21 | C15 | C16 | H12 | 179.5° | 179.7° |
| N21 | C15 | N14 | H20 | 36.7° | 175.2° |
| O27 | C25 | C22 | C23 | 2.5° | 179.9° |
| O27 | C25 | C22 | C26 | 170.4° | 180.0° |
| O27 | C25 | C22 | C4 | 175.4° | 0.0° |
| O27 | C25 | C26 | H15 | 0.0° | 180.0° |
| O27 | C25 | C26 | H16 | 120.0° | 60.0° |
| O27 | C25 | C26 | H17 | 120.0° | 60.0° |
| C24 | C23 | C22 | H18 | 180.0° | 179.3° |
| C24 | C23 | C22 | C25 | 177.9° | 179.4° |
| C23 | C24 | C6 | H19 | 180.0° | 179.2° |
| C24 | C23 | C22 | C4 | 0.1° | 0.5° |
| C23 | C24 | C6 | C5 | 2.0° | 0.5° |
| C23 | C24 | C6 | H2 | 177.9° | 179.5° |
| C23 | C22 | C25 | C4 | 177.9° | 179.9° |
| C23 | C22 | C25 | C26 | 172.9° | 0.1° |
| C22 | C23 | C24 | C6 | 1.2° | 0.8° |
| C23 | C22 | C4 | C5 | 0.1° | 0.0° |
| C23 | C22 | C4 | H1 | 179.8° | 179.8° |
| C22 | C23 | C24 | H19 | 178.8° | 180.0° |
| C16 | C15 | N14 | C11 | 34.1° | 175.0° |
| C15 | C16 | C17 | H13 | 179.4° | 179.9° |
| C16 | C15 | N14 | H20 | 145.9° | 5.0° |
| C15 | N14 | C11 | H20 | 180.0° | 180.0° |
| C15 | N14 | C11 | O10 | 4.5° | 4.8° |
| C15 | N14 | C11 | C12 | 172.6° | 175.1° |
| N14 | C15 | C16 | H12 | 2.2° | 0.0° |
| C25 | C22 | C4 | C5 | 178.1° | 180.0° |
| C25 | C22 | C4 | H1 | 1.9° | 0.3° |
| C22 | C25 | C26 | H15 | 170.7° | 0.1° |
| C22 | C25 | C26 | H16 | 69.3° | 120.0° |
| C22 | C25 | C26 | H17 | 50.7° | 120.1° |
| C25 | C22 | C23 | H18 | 2.1° | 0.2° |
| C26 | C25 | C22 | C4 | 5.0° | 180.0° |
| C25 | C26 | H15 | H16 | 120.0° | 120.0° |
| C25 | C26 | H15 | H17 | 120.0° | 120.0° |
| C25 | C26 | H16 | H17 | 120.0° | 120.0° |
| C24 | C6 | C5 | H2 | 180.0° | 180.0° |
| C24 | C6 | C5 | C4 | 1.8° | 0.0° |
| C24 | C6 | C5 | C8 | 178.6° | 180.0° |
| C6 | C24 | C23 | H18 | 178.8° | 179.9° |
| C22 | C4 | C5 | C6 | 0.7° | 0.3° |
| C22 | C4 | C5 | H1 | 180.0° | 179.8° |
| C22 | C4 | C5 | C8 | 177.4° | 179.8° |
| C4 | C22 | C23 | H18 | 179.9° | 179.8° |
| C6 | C5 | C4 | C8 | 176.8° | 180.0° |
| C6 | C5 | C8 | C3 | 102.8° | 90.0° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C6 | C5 | C8 | H3 | 136.8° | 30.0° |
| C6 | C5 | C8 | H4 | 17.6° | 150.0° |
| C5 | C6 | C24 | H19 | 178.0° | 179.8° |
| N14 | C11 | O10 | C12 | 177.1° | 180.0° |
| N14 | C11 | C12 | N7 | 142.4° | 152.5° |
| N14 | C11 | C12 | C9 | 103.1° | 92.1° |
| N14 | C11 | C12 | H7 | 20.7° | 30.1° |
| O13 | C3 | C8 | C5 | 1.5° | 0.0° |
| O13 | C3 | C8 | N7 | 177.0° | 179.9° |
| O13 | C3 | N7 | C12 | 2.8° | 5.9° |
| O13 | C3 | N7 | C2 | 174.9° | 174.1° |
| O13 | C3 | C8 | H3 | 119.0° | 120.0° |
| O13 | C3 | C8 | H4 | 121.9° | 120.0° |
| C4 | C5 | C8 | C3 | 80.5° | 90.0° |
| C4 | C5 | C6 | H2 | 178.2° | 180.0° |
| C4 | C5 | C8 | H3 | 40.0° | 150.0° |
| C4 | C5 | C8 | H4 | 159.1° | 30.0° |
| O10 | C11 | C12 | N7 | 34.8° | 27.4° |
| O10 | C11 | C12 | C9 | 79.7° | 87.9° |
| O10 | C11 | C12 | H7 | 156.5° | 149.8° |
| O10 | C11 | N14 | H20 | 175.5° | 175.2° |
| C5 | C8 | C3 | H3 | 120.5° | 120.0° |
| C5 | C8 | C3 | H4 | 120.4° | 120.0° |
| C5 | C8 | C3 | N7 | 175.5° | 180.0° |
| C8 | C5 | C4 | H1 | 2.6° | 0.0° |
| C8 | C5 | C6 | H2 | 1.3° | 0.0° |
| C5 | C8 | H3 | H4 | 118.7° | 120.1° |
| C11 | C12 | N7 | C3 | 56.1° | 37.1° |
| C11 | C12 | N7 | C9 | 120.4° | 118.8° |
| C11 | C12 | N7 | H7 | 122.1° | 122.3° |
| C11 | C12 | C9 | H7 | 124.5° | 122.2° |
| C11 | C12 | N7 | C2 | 117.4° | 143.0° |
| C11 | C12 | C9 | C1 | 142.1° | 155.8° |
| C11 | C12 | C9 | H5 | 22.8° | 37.7° |
| C11 | C12 | C9 | H6 | 98.6° | 86.1° |
| C12 | C11 | N14 | H20 | 7.3° | 4.9° |
| C8 | C3 | N7 | C12 | 174.3° | 174.2° |
| C8 | C3 | N7 | C2 | 2.1° | 5.8° |
| C3 | C8 | H3 | H4 | 118.6° | 120.0° |
| C3 | N7 | C12 | C2 | 173.5° | 180.0° |
| C3 | N7 | C12 | C9 | 176.5° | 155.9° |
| C3 | N7 | C2 | C1 | 157.5° | 178.9° |
| N7 | C3 | C8 | H3 | 64.0° | 60.0° |
| N7 | C3 | C8 | H4 | 55.1° | 60.0° |
| C3 | N7 | C12 | H7 | 66.0° | 85.3° |
| C3 | N7 | C2 | H10 | 38.4° | 59.5° |
| C3 | N7 | C2 | H11 | 83.6° | 61.6° |
| N7 | C12 | C9 | H7 | 117.9° | 118.9° |
| N7 | C12 | C9 | C1 | 24.4° | 37.0° |
| C12 | N7 | C2 | C1 | 29.4° | 1.1° |
| N7 | C12 | C9 | H5 | 94.8° | 81.1° |
| N7 | C12 | C9 | H6 | 143.7° | 155.1° |
| C12 | N7 | C2 | H10 | 148.4° | 120.5° |
| C12 | N7 | C2 | H11 | 89.6° | 118.4° |
| C9 | C12 | N7 | C2 | 3.0° | 24.2° |
| C12 | C9 | C1 | H5 | 119.3° | 118.1° |
| C12 | C9 | C1 | H6 | 119.3° | 118.1° |
| C12 | C9 | C1 | C2 | 42.1° | 35.5° |
| C12 | C9 | H5 | H6 | 122.1° | 123.9° |
| C12 | C9 | C1 | H8 | 160.6° | 153.9° |
| C12 | C9 | C1 | H9 | 76.4° | 83.0° |
| N7 | C2 | C1 | C9 | 43.3° | 22.2° |
| N7 | C2 | C1 | H10 | 119.0° | 119.4° |
| N7 | C2 | C1 | H11 | 119.0° | 119.6° |
| C2 | N7 | C12 | H7 | 120.5° | 94.7° |
| N7 | C2 | C1 | H8 | 161.8° | 140.6° |
| N7 | C2 | C1 | H9 | 75.2° | 96.3° |
| N7 | C2 | H10 | H11 | 122.9° | 121.1° |
| C9 | C1 | C2 | H8 | 118.5° | 118.4° |
| C9 | C1 | C2 | H9 | 118.5° | 118.4° |
| C1 | C9 | H5 | H6 | 122.2° | 123.9° |
| C1 | C9 | C12 | H7 | 93.4° | 81.9° |
| C9 | C1 | H8 | H9 | 124.3° | 123.2° |
| C9 | C1 | C2 | H10 | 162.3° | 97.2° |
| C9 | C1 | C2 | H11 | 75.7° | 141.7° |
| C2 | C1 | C9 | H5 | 77.2° | 82.6° |
| C2 | C1 | C9 | H6 | 161.4° | 153.6° |
| C2 | C1 | H8 | H9 | 124.3° | 123.3° |
| C1 | C2 | H10 | H11 | 122.9° | 121.1° |
| H2 | C6 | C24 | H19 | 2.1° | 0.3° |
| H5 | C9 | C12 | H7 | 147.3° | 160.0° |
| H5 | C9 | C1 | H8 | 41.3° | 35.8° |
| H5 | C9 | C1 | H9 | 164.3° | 158.9° |
| H6 | C9 | C12 | H7 | 25.9° | 36.2° |
| H6 | C9 | C1 | H8 | 80.1° | 88.0° |
| H6 | C9 | C1 | H9 | 42.9° | 35.1° |
| H8 | C1 | C2 | H10 | 79.2° | 21.2° |
| H8 | C1 | C2 | H11 | 42.8° | 99.9° |
| H9 | C1 | C2 | H10 | 43.8° | 144.4° |
| H9 | C1 | C2 | H11 | 165.8° | 23.3° |
| H12 | C16 | C17 | H13 | 0.6° | 0.0° |
| H13 | C17 | C18 | H14 | 0.1° | 0.3° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
| H18 | C23 | C24 | H19 | 1.2° | 0.7° |
