8JR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C26 | C21 | sing | 1.42Å | 1.39Å | Aromatic |
| C26 | C03 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| O08 | S07 | doub | 1.42Å | 1.47Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.42Å | |
| C03 | C04 | sing | 1.37Å | 1.40Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.81Å | |
| C06 | C05 | sing | 1.36Å | 1.39Å | Aromatic |
| S07 | O09 | doub | 1.42Å | 1.45Å | |
| S07 | N10 | sing | 1.66Å | 1.79Å | |
| C04 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.43Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.36Å | Aromatic |
| C19 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.38Å | |
| C15 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | O18 | doub | 1.22Å | 1.29Å | |
| C16 | O17 | sing | 1.35Å | 1.25Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| O17 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 120.2° | 120.9° |
| C24 | C23 | C22 | 119.5° | 121.0° |
| C23 | C24 | H3 | 119.9° | 119.5° |
| C24 | C23 | H11 | 120.2° | 119.5° |
| C24 | C25 | C26 | 119.9° | 119.7° |
| C25 | C24 | H3 | 119.9° | 119.5° |
| C24 | C25 | H12 | 120.1° | 120.2° |
| C23 | C22 | C21 | 120.8° | 119.7° |
| C23 | C22 | H2 | 119.6° | 120.2° |
| C22 | C23 | H11 | 120.3° | 119.5° |
| C25 | C26 | C21 | 120.0° | 119.4° |
| C25 | C26 | C03 | 120.0° | 121.3° |
| C26 | C25 | H12 | 120.1° | 120.1° |
| C22 | C21 | C26 | 119.6° | 119.3° |
| C22 | C21 | C06 | 121.3° | 121.3° |
| C21 | C22 | H2 | 119.6° | 120.2° |
| C21 | C26 | C03 | 120.0° | 119.4° |
| C26 | C21 | C06 | 119.1° | 119.4° |
| C26 | C03 | O02 | 120.9° | 120.3° |
| C26 | C03 | C04 | 120.2° | 119.5° |
| C21 | C06 | S07 | 123.5° | 120.1° |
| C21 | C06 | C05 | 120.4° | 119.8° |
| O08 | S07 | C06 | 114.1° | 106.4° |
| O08 | S07 | O09 | 101.9° | 123.1° |
| O08 | S07 | N10 | 109.9° | 106.4° |
| C03 | O02 | C01 | 114.7° | 117.0° |
| O02 | C03 | C04 | 118.9° | 120.2° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.4° | 109.4° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| C03 | C04 | C05 | 119.9° | 120.9° |
| C03 | C04 | H7 | 120.0° | 119.5° |
| S07 | C06 | C05 | 116.0° | 120.1° |
| C06 | S07 | O09 | 107.0° | 106.4° |
| C06 | S07 | N10 | 113.5° | 107.2° |
| C06 | C05 | C04 | 120.2° | 121.0° |
| C06 | C05 | H8 | 119.9° | 119.5° |
| O09 | S07 | N10 | 109.7° | 106.4° |
| S07 | N10 | C11 | 113.8° | 120.0° |
| S07 | N10 | H13 | 108.4° | 120.0° |
| C05 | C04 | H7 | 120.0° | 119.5° |
| C04 | C05 | H8 | 119.9° | 119.5° |
| C13 | C12 | C11 | 118.5° | 120.2° |
| C12 | C13 | C14 | 121.1° | 120.3° |
| C12 | C13 | H1 | 119.4° | 119.9° |
| C13 | C12 | H9 | 120.8° | 119.8° |
| C12 | C11 | N10 | 117.8° | 120.0° |
| C12 | C11 | C19 | 121.4° | 120.0° |
| C11 | C12 | H9 | 120.7° | 119.9° |
| N10 | C11 | C19 | 120.8° | 120.0° |
| C11 | N10 | H13 | 108.4° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H1 | 119.4° | 119.8° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C11 | C19 | C15 | 119.2° | 119.7° |
| C11 | C19 | F20 | 119.3° | 120.2° |
| C14 | C15 | C19 | 119.9° | 119.7° |
| C14 | C15 | C16 | 116.9° | 120.1° |
| C15 | C14 | H10 | 120.1° | 120.0° |
| C15 | C19 | F20 | 121.6° | 120.2° |
| C19 | C15 | C16 | 123.2° | 120.1° |
| C15 | C16 | O18 | 118.2° | 120.0° |
| C15 | C16 | O17 | 120.0° | 120.0° |
| O18 | C16 | O17 | 121.8° | 119.9° |
| C16 | O17 | H14 | 109.5° | 117.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H3 | 180.0° | 179.7° |
| C24 | C23 | C22 | H11 | 180.0° | 179.6° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H2 | 179.9° | 180.0° |
| C23 | C24 | C25 | H12 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.2° | 0.3° |
| C24 | C25 | C26 | H12 | 180.0° | 179.7° |
| C24 | C25 | C26 | C21 | 0.1° | 0.0° |
| C24 | C25 | C26 | C03 | 179.9° | 180.0° |
| C25 | C24 | C23 | H11 | 179.8° | 179.9° |
| C23 | C22 | C21 | H2 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 0.2° | 0.3° |
| C23 | C22 | C21 | C06 | 179.8° | 180.0° |
| C22 | C23 | C24 | H3 | 179.8° | 180.0° |
| C25 | C26 | C21 | C22 | 0.3° | 0.3° |
| C25 | C26 | C21 | C03 | 179.9° | 180.0° |
| C25 | C26 | C21 | C06 | 180.0° | 180.0° |
| C25 | C26 | C03 | O02 | 0.5° | 0.0° |
| C25 | C26 | C03 | C04 | 180.0° | 180.0° |
| C26 | C25 | C24 | H3 | 179.9° | 180.0° |
| C22 | C21 | C26 | C06 | 179.7° | 179.7° |
| C22 | C21 | C26 | C03 | 179.8° | 179.7° |
| C22 | C21 | C06 | S07 | 0.4° | 0.0° |
| C22 | C21 | C06 | C05 | 179.7° | 179.7° |
| C21 | C22 | C23 | H11 | 179.9° | 179.6° |
| C21 | C26 | C03 | O02 | 179.6° | 180.0° |
| C21 | C26 | C03 | C04 | 0.1° | 0.0° |
| C26 | C21 | C06 | S07 | 179.9° | 179.7° |
| C26 | C21 | C06 | C05 | 0.1° | 0.0° |
| C26 | C21 | C22 | H2 | 179.9° | 179.8° |
| C21 | C26 | C25 | H12 | 179.8° | 179.7° |
| C03 | C26 | C21 | C06 | 0.1° | 0.1° |
| C26 | C03 | O02 | C04 | 179.5° | 180.0° |
| C26 | C03 | O02 | C01 | 158.0° | 180.0° |
| C26 | C03 | C04 | C05 | 0.1° | 0.0° |
| C26 | C03 | C04 | H7 | 179.9° | 180.0° |
| C03 | C26 | C25 | H12 | 0.1° | 0.3° |
| C21 | C06 | S07 | O08 | 24.5° | 177.7° |
| C21 | C06 | S07 | C05 | 179.9° | 179.7° |
| C21 | C06 | S07 | O09 | 136.4° | 49.4° |
| C21 | C06 | S07 | N10 | 102.4° | 64.1° |
| C21 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C21 | C22 | H2 | 0.2° | 0.1° |
| C21 | C06 | C05 | H8 | 179.9° | 179.9° |
| O08 | S07 | C06 | O09 | 111.9° | 132.9° |
| O08 | S07 | C06 | N10 | 126.9° | 113.5° |
| O08 | S07 | C06 | C05 | 155.4° | 2.6° |
| O08 | S07 | O09 | N10 | 116.4° | 122.9° |
| O08 | S07 | N10 | C11 | 132.1° | 53.4° |
| O08 | S07 | N10 | H13 | 107.2° | 126.6° |
| O02 | C03 | C04 | C05 | 179.4° | 180.0° |
| C03 | O02 | C01 | H4 | 180.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 180.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.1° |
| O02 | C03 | C04 | H7 | 0.6° | 0.0° |
| C01 | O02 | C03 | C04 | 21.5° | 0.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H6 | 120.0° | 119.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C03 | C04 | C05 | H8 | 179.9° | 179.9° |
| C06 | S07 | O09 | N10 | 123.5° | 114.1° |
| S07 | C06 | C05 | C04 | 179.8° | 179.7° |
| C06 | S07 | N10 | C11 | 3.0° | 60.2° |
| S07 | C06 | C05 | H8 | 0.2° | 0.4° |
| C06 | S07 | N10 | H13 | 123.7° | 119.8° |
| C05 | C06 | S07 | O09 | 43.5° | 130.3° |
| C05 | C06 | S07 | N10 | 77.7° | 116.1° |
| C06 | C05 | C04 | H8 | 180.0° | 179.9° |
| C06 | C05 | C04 | H7 | 179.9° | 180.0° |
| O09 | S07 | N10 | C11 | 116.6° | 173.7° |
| O09 | S07 | N10 | H13 | 4.0° | 6.2° |
| S07 | N10 | C11 | C12 | 79.0° | 35.5° |
| S07 | N10 | C11 | H13 | 120.6° | 180.0° |
| S07 | N10 | C11 | C19 | 98.8° | 145.2° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 178.6° | 179.8° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | C19 | 0.8° | 0.5° |
| C12 | C13 | C14 | C15 | 0.9° | 0.3° |
| C12 | C13 | C14 | H10 | 179.0° | 179.7° |
| C12 | C11 | N10 | C19 | 177.8° | 179.3° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C19 | C15 | 0.9° | 0.7° |
| C12 | C11 | C19 | F20 | 179.3° | 180.0° |
| C11 | C12 | C13 | H1 | 179.9° | 179.7° |
| C12 | C11 | N10 | H13 | 160.4° | 144.5° |
| N10 | C11 | C19 | C15 | 178.7° | 180.0° |
| N10 | C11 | C19 | F20 | 1.5° | 0.7° |
| N10 | C11 | C12 | H9 | 1.4° | 0.2° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C19 | 0.8° | 0.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | C12 | H9 | 179.9° | 180.0° |
| C11 | C19 | C15 | C14 | 0.1° | 0.5° |
| C11 | C19 | C15 | F20 | 179.8° | 179.2° |
| C11 | C19 | C15 | C16 | 179.3° | 179.5° |
| C19 | C11 | C12 | H9 | 179.2° | 179.5° |
| C19 | C11 | N10 | H13 | 21.8° | 34.7° |
| C14 | C15 | C19 | C16 | 179.4° | 180.0° |
| C14 | C15 | C19 | F20 | 179.9° | 179.7° |
| C14 | C15 | C16 | O18 | 27.6° | 180.0° |
| C14 | C15 | C16 | O17 | 151.3° | 0.0° |
| C15 | C14 | C13 | H1 | 179.0° | 180.0° |
| C19 | C15 | C16 | O18 | 153.0° | 0.0° |
| C19 | C15 | C16 | O17 | 28.1° | 180.0° |
| C19 | C15 | C14 | H10 | 179.2° | 180.0° |
| F20 | C19 | C15 | C16 | 0.5° | 0.2° |
| C15 | C16 | O18 | O17 | 178.9° | 180.0° |
| C16 | C15 | C14 | H10 | 0.3° | 0.0° |
| C15 | C16 | O17 | H14 | 178.9° | 180.0° |
| O18 | C16 | O17 | H14 | 0.0° | 0.0° |
| H1 | C13 | C12 | H9 | 0.1° | 0.3° |
| H1 | C13 | C14 | H10 | 1.0° | 0.0° |
| H2 | C22 | C23 | H11 | 0.1° | 0.3° |
| H3 | C24 | C23 | H11 | 0.2° | 0.4° |
| H3 | C24 | C25 | H12 | 0.1° | 0.3° |
| H4 | C01 | H5 | H6 | 120.0° | 120.1° |
| H7 | C04 | C05 | H8 | 0.1° | 0.1° |
