E6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C22 | sing | 1.43Å | 1.41Å | |
| C22 | C20 | sing | 1.53Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| S1 | C21 | sing | 1.81Å | 1.75Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| C20 | N2 | sing | 1.47Å | 1.46Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.46Å | |
| C11 | C19 | sing | 1.51Å | 1.50Å | |
| C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| F1 | C18 | sing | 1.40Å | 1.33Å | |
| C18 | F3 | sing | 1.40Å | 1.33Å | |
| C18 | F2 | sing | 1.40Å | 1.32Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C22 | C20 | 111.5° | 109.5° |
| O4 | C22 | H11 | 108.9° | 109.5° |
| O4 | C22 | H12 | 109.0° | 109.4° |
| C22 | O4 | H21 | 109.5° | 114.0° |
| C22 | C20 | N2 | 110.1° | 109.5° |
| C22 | C20 | H6 | 109.3° | 109.4° |
| C22 | C20 | H7 | 109.3° | 109.5° |
| C20 | C22 | H11 | 109.0° | 109.5° |
| C20 | C22 | H12 | 109.0° | 109.5° |
| O2 | S1 | C21 | 111.4° | 110.5° |
| O2 | S1 | C1 | 104.3° | 104.3° |
| O2 | S1 | O3 | 119.2° | 121.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | H13 | 120.0° | 120.0° |
| C2 | C3 | H14 | 120.0° | 120.0° |
| C2 | C1 | S1 | 120.9° | 119.9° |
| C2 | C1 | C6 | 120.2° | 120.2° |
| C1 | C2 | H13 | 120.1° | 120.0° |
| C3 | C4 | N1 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C4 | C3 | H14 | 120.0° | 120.0° |
| C21 | S1 | C1 | 105.4° | 104.4° |
| C21 | S1 | O3 | 104.3° | 110.5° |
| S1 | C21 | H8 | 109.5° | 109.5° |
| S1 | C21 | H9 | 109.5° | 109.5° |
| S1 | C21 | H10 | 109.5° | 109.5° |
| C1 | S1 | O3 | 111.7° | 104.3° |
| S1 | C1 | C6 | 118.8° | 119.9° |
| C20 | N2 | C9 | 124.2° | 125.4° |
| C20 | N2 | C10 | 127.3° | 125.4° |
| N2 | C20 | H6 | 109.3° | 109.5° |
| N2 | C20 | H7 | 109.3° | 109.5° |
| N2 | C9 | C8 | 109.0° | 108.3° |
| C9 | N2 | C10 | 108.4° | 109.3° |
| N2 | C9 | H15 | 125.5° | 125.8° |
| C9 | C8 | C7 | 125.6° | 126.5° |
| C9 | C8 | C11 | 108.0° | 106.9° |
| C8 | C9 | H15 | 125.5° | 125.9° |
| C1 | C6 | C5 | 120.0° | 120.1° |
| C1 | C6 | H3 | 120.0° | 120.0° |
| N1 | C4 | C5 | 120.6° | 120.1° |
| C4 | N1 | C7 | 128.7° | 120.0° |
| C4 | N1 | H1 | 115.6° | 120.0° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H2 | 119.8° | 120.1° |
| N2 | C10 | C11 | 107.8° | 108.5° |
| N2 | C10 | C12 | 121.6° | 125.8° |
| N1 | C7 | O1 | 125.3° | 120.0° |
| N1 | C7 | C8 | 113.1° | 120.0° |
| C7 | N1 | H1 | 115.6° | 120.0° |
| O1 | C7 | C8 | 121.6° | 120.0° |
| C14 | C13 | C12 | 120.8° | 119.8° |
| C13 | C14 | C15 | 119.3° | 120.2° |
| C14 | C13 | H4 | 119.6° | 120.1° |
| C13 | C14 | H16 | 120.4° | 119.9° |
| C13 | C12 | C10 | 120.8° | 120.1° |
| C13 | C12 | C17 | 120.0° | 119.7° |
| C12 | C13 | H4 | 119.6° | 120.1° |
| C7 | C8 | C11 | 126.4° | 126.5° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 120.0° | 120.0° |
| C8 | C11 | C10 | 106.8° | 107.1° |
| C8 | C11 | C19 | 126.6° | 126.4° |
| C14 | C15 | C16 | 120.8° | 120.3° |
| C14 | C15 | H5 | 119.6° | 119.9° |
| C15 | C14 | H16 | 120.4° | 119.9° |
| C11 | C10 | C12 | 130.5° | 125.7° |
| C10 | C11 | C19 | 126.6° | 126.5° |
| C10 | C12 | C17 | 119.1° | 120.2° |
| C11 | C19 | H18 | 109.5° | 109.4° |
| C11 | C19 | H19 | 109.5° | 109.5° |
| C11 | C19 | H20 | 109.5° | 109.5° |
| C12 | C17 | C16 | 118.1° | 119.8° |
| C12 | C17 | C18 | 121.3° | 120.1° |
| C15 | C16 | C17 | 121.0° | 120.2° |
| C16 | C15 | H5 | 119.6° | 119.9° |
| C15 | C16 | H17 | 119.5° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C17 | C16 | H17 | 119.5° | 119.9° |
| C17 | C18 | F1 | 113.7° | 109.5° |
| C17 | C18 | F3 | 113.1° | 109.5° |
| C17 | C18 | F2 | 114.0° | 109.5° |
| F1 | C18 | F3 | 105.4° | 109.4° |
| F1 | C18 | F2 | 103.7° | 109.4° |
| F3 | C18 | F2 | 106.2° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H10 | 109.4° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.4° | 109.4° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H18 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C22 | C20 | H11 | 120.3° | 120.1° |
| O4 | C22 | C20 | H12 | 120.3° | 120.0° |
| O4 | C22 | C20 | N2 | 166.8° | 175.2° |
| O4 | C22 | C20 | H6 | 73.2° | 55.2° |
| O4 | C22 | C20 | H7 | 46.7° | 64.9° |
| O4 | C22 | H11 | H12 | 119.0° | 120.0° |
| C22 | C20 | N2 | H6 | 120.1° | 120.0° |
| C22 | C20 | N2 | H7 | 120.1° | 120.0° |
| C22 | C20 | N2 | C9 | 93.6° | 95.4° |
| C22 | C20 | N2 | C10 | 83.6° | 84.5° |
| C22 | C20 | H6 | H7 | 119.7° | 120.0° |
| C20 | C22 | H11 | H12 | 119.1° | 120.0° |
| C20 | C22 | O4 | H21 | 180.0° | 179.9° |
| O2 | S1 | C1 | C2 | 94.2° | 153.9° |
| O2 | S1 | C21 | C1 | 112.5° | 111.6° |
| O2 | S1 | C21 | O3 | 129.8° | 136.8° |
| O2 | S1 | C1 | O3 | 129.9° | 127.9° |
| O2 | S1 | C1 | C6 | 82.3° | 26.0° |
| O2 | S1 | C21 | H8 | 180.0° | 171.6° |
| O2 | S1 | C21 | H9 | 60.0° | 68.4° |
| O2 | S1 | C21 | H10 | 60.0° | 51.6° |
| C3 | C2 | C1 | H13 | 180.0° | 179.4° |
| C2 | C3 | C4 | H14 | 180.0° | 179.5° |
| C3 | C2 | C1 | S1 | 178.3° | 179.7° |
| C3 | C2 | C1 | C6 | 1.9° | 0.3° |
| C2 | C3 | C4 | N1 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C1 | C2 | C3 | C4 | 1.3° | 0.6° |
| C2 | C1 | S1 | C21 | 23.3° | 90.1° |
| C2 | C1 | S1 | C6 | 176.5° | 179.9° |
| C2 | C1 | S1 | O3 | 135.9° | 26.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.1° |
| C2 | C1 | C6 | H3 | 178.3° | 179.9° |
| C1 | C2 | C3 | H14 | 178.7° | 179.9° |
| C3 | C4 | N1 | C5 | 179.0° | 179.8° |
| C3 | C4 | N1 | C7 | 162.7° | 33.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | N1 | H1 | 17.3° | 145.9° |
| C3 | C4 | C5 | H2 | 179.7° | 179.8° |
| C4 | C3 | C2 | H13 | 178.7° | 180.0° |
| C21 | S1 | C1 | O3 | 112.6° | 116.0° |
| C21 | S1 | C1 | C6 | 160.2° | 90.0° |
| S1 | C21 | H8 | H9 | 120.0° | 120.1° |
| S1 | C21 | H8 | H10 | 120.0° | 120.0° |
| S1 | C21 | H9 | H10 | 120.0° | 120.0° |
| S1 | C1 | C6 | C5 | 178.2° | 180.0° |
| S1 | C1 | C6 | H3 | 1.8° | 0.0° |
| C1 | S1 | C21 | H8 | 67.5° | 60.0° |
| C1 | S1 | C21 | H9 | 52.5° | 180.0° |
| C1 | S1 | C21 | H10 | 172.5° | 60.0° |
| S1 | C1 | C2 | H13 | 1.7° | 0.3° |
| O3 | S1 | C1 | C6 | 47.6° | 153.9° |
| O3 | S1 | C21 | H8 | 50.2° | 51.7° |
| O3 | S1 | C21 | H9 | 170.2° | 68.4° |
| O3 | S1 | C21 | H10 | 69.8° | 171.7° |
| C20 | N2 | C9 | C10 | 177.7° | 180.0° |
| C20 | N2 | C9 | C8 | 179.2° | 180.0° |
| C20 | N2 | C10 | C11 | 179.6° | 179.7° |
| C20 | N2 | C10 | C12 | 4.7° | 0.1° |
| N2 | C20 | H6 | H7 | 119.7° | 120.0° |
| N2 | C20 | C22 | H11 | 46.4° | 55.1° |
| N2 | C20 | C22 | H12 | 72.9° | 64.9° |
| C20 | N2 | C9 | H15 | 0.8° | 0.0° |
| N2 | C9 | C8 | H15 | 180.0° | 180.0° |
| N2 | C9 | C8 | C7 | 179.6° | 180.0° |
| N2 | C9 | C8 | C11 | 0.5° | 0.2° |
| C9 | N2 | C10 | C11 | 2.0° | 0.3° |
| C9 | N2 | C10 | C12 | 177.7° | 179.9° |
| C9 | N2 | C20 | H6 | 146.3° | 144.6° |
| C9 | N2 | C20 | H7 | 26.5° | 24.5° |
| C8 | C9 | N2 | C10 | 1.5° | 0.0° |
| C9 | C8 | C7 | N1 | 24.6° | 0.3° |
| C9 | C8 | C7 | O1 | 154.0° | 179.7° |
| C9 | C8 | C7 | C11 | 179.9° | 179.7° |
| C9 | C8 | C11 | C10 | 0.8° | 0.4° |
| C9 | C8 | C11 | C19 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 179.1° | 180.0° |
| C6 | C1 | C2 | H13 | 178.1° | 179.8° |
| C4 | N1 | C7 | H1 | 180.0° | 179.8° |
| C4 | N1 | C7 | O1 | 0.1° | 5.3° |
| C4 | N1 | C7 | C8 | 178.8° | 174.8° |
| N1 | C4 | C5 | C6 | 179.3° | 180.0° |
| N1 | C4 | C5 | H2 | 0.7° | 0.1° |
| N1 | C4 | C3 | H14 | 0.5° | 0.2° |
| C5 | C4 | N1 | C7 | 18.3° | 146.4° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | N1 | H1 | 161.7° | 33.9° |
| C4 | C5 | C6 | H3 | 179.1° | 180.0° |
| C5 | C4 | C3 | H14 | 179.5° | 180.0° |
| N2 | C10 | C12 | C13 | 77.5° | 92.0° |
| N2 | C10 | C11 | C8 | 1.7° | 0.4° |
| N2 | C10 | C11 | C12 | 175.2° | 179.6° |
| N2 | C10 | C11 | C19 | 178.5° | 179.7° |
| N2 | C10 | C12 | C17 | 98.9° | 87.9° |
| C10 | N2 | C20 | H6 | 36.4° | 35.4° |
| C10 | N2 | C20 | H7 | 156.3° | 155.5° |
| C10 | N2 | C9 | H15 | 178.5° | 180.0° |
| N1 | C7 | O1 | C8 | 178.5° | 180.0° |
| N1 | C7 | C8 | C11 | 155.5° | 180.0° |
| O1 | C7 | C8 | C11 | 25.8° | 0.0° |
| O1 | C7 | N1 | H1 | 179.8° | 175.0° |
| C14 | C13 | C12 | H4 | 180.0° | 179.6° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 177.8° | 180.0° |
| C14 | C13 | C12 | C17 | 1.4° | 0.1° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H5 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C10 | C11 | 107.8° | 88.5° |
| C13 | C12 | C10 | C17 | 176.4° | 179.9° |
| C13 | C12 | C17 | C16 | 1.2° | 0.1° |
| C13 | C12 | C17 | C18 | 178.3° | 180.0° |
| C12 | C13 | C14 | H16 | 179.4° | 180.0° |
| C7 | C8 | C11 | C10 | 179.1° | 179.9° |
| C7 | C8 | C11 | C19 | 0.7° | 0.0° |
| C8 | C7 | N1 | H1 | 1.2° | 5.0° |
| C7 | C8 | C9 | H15 | 0.4° | 0.0° |
| C8 | C11 | C10 | C19 | 179.8° | 179.9° |
| C8 | C11 | C10 | C12 | 176.9° | 180.0° |
| C11 | C8 | C9 | H15 | 179.5° | 179.7° |
| C8 | C11 | C19 | H18 | 89.9° | 90.1° |
| C8 | C11 | C19 | H19 | 150.1° | 150.0° |
| C8 | C11 | C19 | H20 | 30.1° | 30.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C13 | H4 | 179.4° | 179.7° |
| C14 | C15 | C16 | H17 | 179.6° | 179.9° |
| C11 | C10 | C12 | C17 | 75.8° | 91.6° |
| C10 | C11 | C19 | H18 | 89.9° | 89.8° |
| C10 | C11 | C19 | H19 | 30.1° | 30.1° |
| C10 | C11 | C19 | H20 | 150.1° | 150.2° |
| C12 | C10 | C11 | C19 | 3.3° | 0.1° |
| C10 | C12 | C17 | C16 | 177.7° | 180.0° |
| C10 | C12 | C17 | C18 | 1.8° | 0.1° |
| C10 | C12 | C13 | H4 | 2.3° | 0.4° |
| C11 | C19 | H18 | H19 | 120.0° | 120.0° |
| C11 | C19 | H18 | H20 | 120.0° | 120.0° |
| C11 | C19 | H19 | H20 | 120.0° | 120.1° |
| C12 | C17 | C16 | C15 | 0.4° | 0.0° |
| C12 | C17 | C16 | C18 | 179.5° | 180.0° |
| C12 | C17 | C18 | F1 | 49.3° | 61.9° |
| C12 | C17 | C18 | F3 | 70.8° | 178.1° |
| C12 | C17 | C18 | F2 | 167.8° | 58.1° |
| C17 | C12 | C13 | H4 | 178.6° | 179.7° |
| C12 | C17 | C16 | H17 | 179.6° | 179.9° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.2° | 180.0° |
| C16 | C15 | C14 | H16 | 179.7° | 180.0° |
| C16 | C17 | C18 | F1 | 130.3° | 118.2° |
| C16 | C17 | C18 | F3 | 109.7° | 1.8° |
| C16 | C17 | C18 | F2 | 11.7° | 121.9° |
| C17 | C16 | C15 | H5 | 179.6° | 180.0° |
| C17 | C18 | F1 | F3 | 124.3° | 120.0° |
| C17 | C18 | F1 | F2 | 124.3° | 120.0° |
| C17 | C18 | F3 | F2 | 125.7° | 120.0° |
| C18 | C17 | C16 | H17 | 0.9° | 0.1° |
| F1 | C18 | F3 | F2 | 109.6° | 119.9° |
| H2 | C5 | C6 | H3 | 0.9° | 0.1° |
| H4 | C13 | C14 | H16 | 0.6° | 0.3° |
| H5 | C15 | C14 | H16 | 0.3° | 0.0° |
| H5 | C15 | C16 | H17 | 0.4° | 0.1° |
| H6 | C20 | C22 | H11 | 166.5° | 64.9° |
| H6 | C20 | C22 | H12 | 47.1° | 175.1° |
| H7 | C20 | C22 | H11 | 73.6° | 175.1° |
| H7 | C20 | C22 | H12 | 167.0° | 55.1° |
| H8 | C21 | H9 | H10 | 119.9° | 119.9° |
| H11 | C22 | O4 | H21 | 59.7° | 59.9° |
| H12 | C22 | O4 | H21 | 59.7° | 60.1° |
| H13 | C2 | C3 | H14 | 1.3° | 0.5° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
