8RT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C46 | C44 | sing | 1.39Å | 1.40Å | Aromatic |
| C48 | C40 | sing | 1.39Å | 1.41Å | Aromatic |
| C44 | C42 | doub | 1.37Å | 1.41Å | Aromatic |
| C50 | N39 | sing | 1.46Å | 1.47Å | |
| C40 | N39 | sing | 1.38Å | 1.35Å | Aromatic |
| C40 | C41 | doub | 1.41Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.40Å | 1.40Å | Aromatic |
| N39 | C37 | sing | 1.37Å | 1.33Å | Aromatic |
| C41 | C36 | sing | 1.47Å | 1.51Å | Aromatic |
| C37 | C36 | doub | 1.35Å | 1.34Å | Aromatic |
| C36 | N34 | sing | 1.41Å | 1.37Å | |
| N34 | C32 | sing | 1.35Å | 1.37Å | |
| C32 | O33 | doub | 1.22Å | 1.22Å | |
| C32 | N22 | sing | 1.35Å | 1.37Å | |
| C23 | N22 | sing | 1.47Å | 1.46Å | |
| C23 | C26 | sing | 1.54Å | 1.54Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| N22 | C20 | sing | 1.47Å | 1.45Å | |
| F3 | C2 | sing | 1.40Å | 1.37Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C18 | N16 | sing | 1.35Å | 1.35Å | |
| F4 | C2 | sing | 1.40Å | 1.35Å | |
| C20 | C29 | sing | 1.55Å | 1.55Å | |
| C12 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C29 | sing | 1.55Å | 1.55Å | |
| C2 | F1 | sing | 1.40Å | 1.36Å | |
| C2 | O5 | sing | 1.43Å | 1.41Å | |
| C14 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N16 | sing | 1.40Å | 1.41Å | |
| C9 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O5 | sing | 1.36Å | 1.38Å | |
| C42 | H1 | sing | 1.08Å | 1.08Å | |
| C44 | H2 | sing | 1.08Å | 1.08Å | |
| C46 | H3 | sing | 1.08Å | 1.08Å | |
| C48 | H4 | sing | 1.08Å | 1.08Å | |
| C50 | H5 | sing | 1.09Å | 1.10Å | |
| C50 | H6 | sing | 1.09Å | 1.10Å | |
| C50 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| N16 | H19 | sing | 0.97Å | 1.00Å | |
| N34 | H20 | sing | 0.97Å | 1.00Å | |
| C37 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C48 | C46 | C44 | 120.4° | 120.6° |
| C46 | C48 | C40 | 117.8° | 119.8° |
| C48 | C46 | H3 | 119.8° | 119.6° |
| C46 | C48 | H4 | 121.1° | 120.1° |
| C46 | C44 | C42 | 121.3° | 120.6° |
| C46 | C44 | H2 | 119.4° | 119.7° |
| C44 | C46 | H3 | 119.8° | 119.7° |
| C48 | C40 | N39 | 129.3° | 133.4° |
| C48 | C40 | C41 | 121.9° | 119.3° |
| C40 | C48 | H4 | 121.1° | 120.1° |
| C44 | C42 | C41 | 118.2° | 119.8° |
| C44 | C42 | H1 | 120.9° | 120.1° |
| C42 | C44 | H2 | 119.4° | 119.7° |
| C50 | N39 | C40 | 123.7° | 125.1° |
| C50 | N39 | C37 | 124.5° | 125.0° |
| N39 | C50 | H5 | 109.5° | 109.5° |
| N39 | C50 | H6 | 109.5° | 109.5° |
| N39 | C50 | H7 | 109.5° | 109.6° |
| N39 | C40 | C41 | 108.8° | 107.3° |
| C40 | N39 | C37 | 111.8° | 109.9° |
| C40 | C41 | C42 | 120.5° | 119.9° |
| C40 | C41 | C36 | 103.3° | 106.1° |
| C42 | C41 | C36 | 136.2° | 133.9° |
| C41 | C42 | H1 | 120.9° | 120.1° |
| N39 | C37 | C36 | 109.5° | 109.8° |
| N39 | C37 | H21 | 125.2° | 125.1° |
| C41 | C36 | C37 | 106.5° | 106.9° |
| C41 | C36 | N34 | 121.3° | 126.5° |
| C37 | C36 | N34 | 132.2° | 126.5° |
| C36 | C37 | H21 | 125.3° | 125.1° |
| C36 | N34 | C32 | 127.4° | 120.0° |
| C36 | N34 | H20 | 116.3° | 120.0° |
| N34 | C32 | O33 | 117.8° | 120.0° |
| N34 | C32 | N22 | 124.5° | 120.0° |
| C32 | N34 | H20 | 116.3° | 120.0° |
| O33 | C32 | N22 | 117.6° | 120.0° |
| C32 | N22 | C23 | 123.7° | 125.7° |
| C32 | N22 | C20 | 120.2° | 125.6° |
| N22 | C23 | C26 | 99.2° | 107.3° |
| C23 | N22 | C20 | 116.1° | 108.7° |
| N22 | C23 | H11 | 112.0° | 109.9° |
| N22 | C23 | H12 | 112.0° | 109.9° |
| C23 | C26 | C29 | 103.6° | 102.9° |
| C26 | C23 | H11 | 112.0° | 109.9° |
| C26 | C23 | H12 | 112.0° | 109.9° |
| C23 | C26 | H13 | 110.9° | 110.7° |
| C23 | C26 | H14 | 110.9° | 110.7° |
| O19 | C18 | C20 | 120.3° | 120.0° |
| O19 | C18 | N16 | 124.0° | 120.0° |
| N22 | C20 | C18 | 110.8° | 110.4° |
| N22 | C20 | C29 | 102.1° | 104.8° |
| N22 | C20 | H10 | 112.2° | 110.5° |
| F3 | C2 | F4 | 110.7° | 109.4° |
| F3 | C2 | F1 | 112.2° | 109.5° |
| F3 | C2 | O5 | 110.1° | 109.5° |
| C20 | C18 | N16 | 115.7° | 120.0° |
| C18 | C20 | C29 | 109.3° | 110.3° |
| C18 | C20 | H10 | 111.3° | 110.4° |
| C18 | N16 | C9 | 125.5° | 120.0° |
| C18 | N16 | H19 | 117.3° | 120.0° |
| F4 | C2 | F1 | 108.7° | 109.5° |
| F4 | C2 | O5 | 109.5° | 109.5° |
| C20 | C29 | C26 | 103.8° | 101.6° |
| C29 | C20 | H10 | 110.8° | 110.3° |
| C20 | C29 | H15 | 110.9° | 111.0° |
| C20 | C29 | H16 | 110.9° | 111.0° |
| C10 | C12 | C14 | 119.2° | 120.2° |
| C12 | C10 | C9 | 120.1° | 120.0° |
| C10 | C12 | H8 | 120.4° | 119.9° |
| C12 | C10 | H18 | 119.9° | 120.0° |
| C12 | C14 | C6 | 120.2° | 120.1° |
| C14 | C12 | H8 | 120.4° | 120.0° |
| C12 | C14 | H9 | 119.9° | 120.0° |
| C10 | C9 | N16 | 122.4° | 120.1° |
| C10 | C9 | C7 | 120.4° | 119.9° |
| C9 | C10 | H18 | 120.0° | 119.9° |
| C29 | C26 | H13 | 110.9° | 110.7° |
| C29 | C26 | H14 | 110.9° | 110.7° |
| C26 | C29 | H15 | 110.9° | 111.0° |
| C26 | C29 | H16 | 110.9° | 111.0° |
| F1 | C2 | O5 | 105.5° | 109.5° |
| C2 | O5 | C6 | 118.5° | 117.0° |
| C14 | C6 | C7 | 121.0° | 120.0° |
| C14 | C6 | O5 | 121.4° | 120.0° |
| C6 | C14 | H9 | 119.9° | 120.0° |
| N16 | C9 | C7 | 117.2° | 120.0° |
| C9 | N16 | H19 | 117.3° | 120.0° |
| C9 | C7 | C6 | 119.1° | 119.9° |
| C9 | C7 | H17 | 120.5° | 120.1° |
| C7 | C6 | O5 | 117.7° | 120.0° |
| C6 | C7 | H17 | 120.4° | 120.0° |
| H5 | C50 | H6 | 109.5° | 109.4° |
| H5 | C50 | H7 | 109.5° | 109.5° |
| H6 | C50 | H7 | 109.4° | 109.4° |
| H11 | C23 | H12 | 109.5° | 110.0° |
| H13 | C26 | H14 | 109.5° | 110.8° |
| H15 | C29 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C48 | C46 | C44 | H3 | 180.0° | 179.6° |
| C46 | C48 | C40 | H4 | 180.0° | 179.6° |
| C48 | C46 | C44 | C42 | 1.2° | 0.1° |
| C46 | C48 | C40 | N39 | 179.6° | 179.6° |
| C46 | C48 | C40 | C41 | 1.0° | 0.7° |
| C48 | C46 | C44 | H2 | 178.7° | 180.0° |
| C44 | C46 | C48 | C40 | 1.4° | 0.4° |
| C46 | C44 | C42 | H2 | 180.0° | 179.9° |
| C46 | C44 | C42 | C41 | 0.6° | 0.0° |
| C46 | C44 | C42 | H1 | 179.4° | 179.9° |
| C44 | C46 | C48 | H4 | 178.6° | 180.0° |
| C48 | C40 | N39 | C50 | 2.1° | 0.8° |
| C48 | C40 | N39 | C41 | 178.8° | 179.0° |
| C48 | C40 | C41 | C42 | 0.4° | 0.6° |
| C48 | C40 | N39 | C37 | 179.5° | 179.5° |
| C48 | C40 | C41 | C36 | 179.6° | 179.6° |
| C40 | C48 | C46 | H3 | 178.6° | 180.0° |
| C44 | C42 | C41 | C40 | 0.2° | 0.3° |
| C44 | C42 | C41 | H1 | 180.0° | 179.9° |
| C44 | C42 | C41 | C36 | 179.8° | 180.0° |
| C42 | C44 | C46 | H3 | 178.8° | 179.7° |
| C50 | N39 | C40 | C37 | 178.4° | 179.8° |
| C50 | N39 | C40 | C41 | 179.1° | 179.8° |
| C50 | N39 | C37 | C36 | 178.8° | 180.0° |
| N39 | C50 | H5 | H6 | 120.0° | 120.0° |
| N39 | C50 | H5 | H7 | 120.0° | 120.1° |
| N39 | C50 | H6 | H7 | 120.0° | 120.1° |
| C50 | N39 | C37 | H21 | 1.2° | 0.1° |
| N39 | C40 | C41 | C42 | 179.3° | 179.8° |
| N39 | C40 | C41 | C36 | 0.7° | 0.5° |
| C40 | N39 | C37 | C36 | 0.4° | 0.3° |
| N39 | C40 | C48 | H4 | 0.3° | 0.8° |
| C40 | N39 | C50 | H5 | 180.0° | 89.6° |
| C40 | N39 | C50 | H6 | 60.0° | 30.3° |
| C40 | N39 | C50 | H7 | 60.0° | 150.3° |
| C40 | N39 | C37 | H21 | 179.6° | 179.7° |
| C40 | C41 | C42 | C36 | 180.0° | 179.7° |
| C41 | C40 | N39 | C37 | 0.8° | 0.5° |
| C40 | C41 | C36 | C37 | 0.5° | 0.3° |
| C40 | C41 | C36 | N34 | 179.4° | 179.7° |
| C40 | C41 | C42 | H1 | 179.8° | 179.6° |
| C41 | C40 | C48 | H4 | 179.0° | 179.7° |
| C42 | C41 | C36 | C37 | 179.5° | 180.0° |
| C42 | C41 | C36 | N34 | 0.6° | 0.0° |
| C41 | C42 | C44 | H2 | 179.4° | 180.0° |
| N39 | C37 | C36 | C41 | 0.0° | 0.0° |
| N39 | C37 | C36 | H21 | 180.0° | 180.0° |
| N39 | C37 | C36 | N34 | 178.9° | 180.0° |
| C37 | N39 | C50 | H5 | 1.9° | 90.1° |
| C37 | N39 | C50 | H6 | 121.9° | 150.0° |
| C37 | N39 | C50 | H7 | 118.2° | 29.9° |
| C41 | C36 | C37 | N34 | 178.8° | 180.0° |
| C41 | C36 | N34 | C32 | 87.6° | 180.0° |
| C36 | C41 | C42 | H1 | 0.2° | 0.0° |
| C41 | C36 | N34 | H20 | 92.4° | 0.0° |
| C41 | C36 | C37 | H21 | 180.0° | 180.0° |
| C37 | C36 | N34 | C32 | 91.1° | 0.0° |
| C37 | C36 | N34 | H20 | 88.9° | 180.0° |
| C36 | N34 | C32 | H20 | 180.0° | 179.9° |
| C36 | N34 | C32 | O33 | 7.6° | 0.1° |
| C36 | N34 | C32 | N22 | 176.2° | 180.0° |
| N34 | C36 | C37 | H21 | 1.2° | 0.0° |
| N34 | C32 | O33 | N22 | 176.5° | 179.9° |
| N34 | C32 | N22 | C23 | 2.8° | 0.0° |
| N34 | C32 | N22 | C20 | 179.4° | 179.9° |
| O33 | C32 | N22 | C23 | 179.0° | 179.9° |
| O33 | C32 | N22 | C20 | 3.2° | 0.0° |
| O33 | C32 | N34 | H20 | 172.4° | 180.0° |
| C32 | N22 | C23 | C20 | 177.9° | 180.0° |
| C32 | N22 | C23 | C26 | 156.8° | 178.9° |
| C32 | N22 | C20 | C18 | 64.6° | 37.1° |
| C32 | N22 | C20 | C29 | 179.2° | 155.9° |
| C32 | N22 | C20 | H10 | 60.5° | 85.3° |
| C32 | N22 | C23 | H11 | 38.5° | 59.5° |
| C32 | N22 | C23 | H12 | 85.0° | 61.6° |
| N22 | C32 | N34 | H20 | 3.8° | 0.1° |
| N22 | C23 | C26 | H11 | 118.3° | 119.4° |
| N22 | C23 | C26 | H12 | 118.3° | 119.5° |
| C23 | N22 | C20 | C18 | 113.4° | 142.9° |
| C23 | N22 | C20 | C29 | 2.9° | 24.2° |
| N22 | C23 | C26 | C29 | 36.7° | 22.2° |
| C23 | N22 | C20 | H10 | 121.6° | 94.7° |
| N22 | C23 | H11 | H12 | 124.8° | 121.1° |
| N22 | C23 | C26 | H13 | 82.3° | 96.2° |
| N22 | C23 | C26 | H14 | 155.8° | 140.6° |
| C26 | C23 | N22 | C20 | 25.3° | 1.1° |
| C23 | C26 | C29 | C20 | 37.0° | 35.5° |
| C23 | C26 | C29 | H13 | 119.1° | 118.3° |
| C23 | C26 | C29 | H14 | 119.1° | 118.4° |
| C26 | C23 | H11 | H12 | 124.8° | 121.0° |
| C23 | C26 | H13 | H14 | 122.7° | 123.2° |
| C23 | C26 | C29 | H15 | 82.1° | 82.6° |
| C23 | C26 | C29 | H16 | 156.1° | 153.5° |
| O19 | C18 | C20 | N22 | 25.3° | 15.3° |
| O19 | C18 | C20 | N16 | 179.3° | 179.9° |
| O19 | C18 | C20 | C29 | 86.5° | 100.0° |
| O19 | C18 | N16 | C9 | 1.3° | 5.3° |
| O19 | C18 | C20 | H10 | 150.8° | 137.7° |
| O19 | C18 | N16 | H19 | 178.7° | 174.7° |
| N22 | C20 | C18 | C29 | 111.8° | 115.4° |
| N22 | C20 | C18 | H10 | 125.6° | 122.4° |
| N22 | C20 | C18 | N16 | 154.1° | 164.6° |
| N22 | C20 | C29 | H10 | 119.7° | 119.0° |
| N22 | C20 | C29 | C26 | 21.3° | 37.0° |
| C20 | N22 | C23 | H11 | 143.6° | 120.5° |
| C20 | N22 | C23 | H12 | 92.9° | 118.3° |
| N22 | C20 | C29 | H15 | 97.8° | 81.0° |
| N22 | C20 | C29 | H16 | 140.4° | 155.1° |
| F3 | C2 | F4 | F1 | 123.7° | 120.0° |
| F3 | C2 | F4 | O5 | 121.6° | 120.0° |
| F3 | C2 | F1 | O5 | 119.9° | 120.0° |
| F3 | C2 | O5 | C6 | 57.0° | 60.0° |
| C18 | C20 | C29 | H10 | 123.0° | 122.2° |
| C18 | C20 | C29 | C26 | 138.6° | 155.8° |
| C20 | C18 | N16 | C9 | 179.4° | 174.7° |
| C18 | C20 | C29 | H15 | 19.5° | 37.8° |
| C18 | C20 | C29 | H16 | 102.3° | 86.1° |
| C20 | C18 | N16 | H19 | 0.6° | 5.2° |
| N16 | C18 | C20 | C29 | 94.2° | 80.0° |
| C18 | N16 | C9 | C10 | 39.0° | 33.3° |
| C18 | N16 | C9 | H19 | 180.0° | 180.0° |
| C18 | N16 | C9 | C7 | 142.6° | 146.7° |
| N16 | C18 | C20 | H10 | 28.5° | 42.2° |
| F4 | C2 | F1 | O5 | 117.4° | 120.0° |
| F4 | C2 | O5 | C6 | 64.9° | 180.0° |
| C20 | C29 | C26 | H15 | 119.1° | 118.1° |
| C20 | C29 | C26 | H16 | 119.1° | 118.1° |
| C20 | C29 | C26 | H13 | 82.0° | 82.8° |
| C20 | C29 | C26 | H14 | 156.1° | 153.9° |
| C20 | C29 | H15 | H16 | 122.6° | 123.9° |
| C10 | C12 | C14 | H8 | 180.0° | 179.8° |
| C12 | C10 | C9 | H18 | 180.0° | 180.0° |
| C10 | C12 | C14 | C6 | 1.0° | 0.0° |
| C12 | C10 | C9 | N16 | 178.9° | 180.0° |
| C12 | C10 | C9 | C7 | 0.6° | 0.0° |
| C10 | C12 | C14 | H9 | 179.0° | 180.0° |
| C14 | C12 | C10 | C9 | 0.4° | 0.0° |
| C12 | C14 | C6 | H9 | 180.0° | 180.0° |
| C12 | C14 | C6 | C7 | 0.7° | 0.0° |
| C12 | C14 | C6 | O5 | 179.7° | 179.9° |
| C14 | C12 | C10 | H18 | 179.6° | 180.0° |
| C10 | C9 | N16 | C7 | 178.3° | 180.0° |
| C10 | C9 | C7 | C6 | 1.0° | 0.0° |
| C9 | C10 | C12 | H8 | 179.6° | 179.8° |
| C10 | C9 | C7 | H17 | 179.0° | 179.9° |
| C10 | C9 | N16 | H19 | 141.0° | 146.7° |
| C26 | C29 | C20 | H10 | 98.4° | 81.9° |
| C29 | C26 | C23 | H11 | 155.0° | 97.3° |
| C29 | C26 | C23 | H12 | 81.5° | 141.6° |
| C29 | C26 | H13 | H14 | 122.7° | 123.3° |
| C26 | C29 | H15 | H16 | 122.7° | 123.9° |
| F1 | C2 | O5 | C6 | 178.2° | 60.0° |
| C2 | O5 | C6 | C14 | 91.3° | 0.0° |
| C2 | O5 | C6 | C7 | 88.3° | 179.9° |
| C14 | C6 | C7 | C9 | 0.3° | 0.0° |
| C14 | C6 | C7 | O5 | 179.6° | 179.9° |
| C6 | C14 | C12 | H8 | 179.0° | 179.8° |
| C14 | C6 | C7 | H17 | 179.6° | 179.9° |
| N16 | C9 | C7 | C6 | 179.3° | 180.0° |
| N16 | C9 | C7 | H17 | 0.7° | 0.1° |
| N16 | C9 | C10 | H18 | 1.1° | 0.0° |
| C9 | C7 | C6 | H17 | 180.0° | 179.9° |
| C9 | C7 | C6 | O5 | 179.3° | 180.0° |
| C7 | C9 | C10 | H18 | 179.4° | 180.0° |
| C7 | C9 | N16 | H19 | 37.3° | 33.3° |
| C7 | C6 | C14 | H9 | 179.4° | 180.0° |
| O5 | C6 | C14 | H9 | 0.3° | 0.0° |
| O5 | C6 | C7 | H17 | 0.7° | 0.1° |
| H1 | C42 | C44 | H2 | 0.7° | 0.1° |
| H2 | C44 | C46 | H3 | 1.2° | 0.4° |
| H3 | C46 | C48 | H4 | 1.4° | 0.4° |
| H5 | C50 | H6 | H7 | 120.0° | 119.9° |
| H8 | C12 | C14 | H9 | 1.0° | 0.2° |
| H8 | C12 | C10 | H18 | 0.4° | 0.2° |
| H10 | C20 | C29 | H15 | 142.5° | 160.0° |
| H10 | C20 | C29 | H16 | 20.7° | 36.1° |
| H11 | C23 | C26 | H13 | 36.0° | 144.4° |
| H11 | C23 | C26 | H14 | 85.9° | 21.1° |
| H12 | C23 | C26 | H13 | 159.4° | 23.3° |
| H12 | C23 | C26 | H14 | 37.5° | 100.0° |
| H13 | C26 | C29 | H15 | 158.9° | 159.1° |
| H13 | C26 | C29 | H16 | 37.1° | 35.2° |
| H14 | C26 | C29 | H15 | 37.0° | 35.8° |
| H14 | C26 | C29 | H16 | 84.8° | 88.1° |
