9R6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | sing | 1.43Å | 1.38Å | |
| O15 | S10 | doub | 1.42Å | 1.66Å | |
| O4 | C2 | sing | 1.43Å | 1.39Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C1 | sing | 1.53Å | 1.56Å | |
| C19 | C22 | sing | 1.53Å | 1.38Å | |
| C19 | C21 | sing | 1.53Å | 1.39Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.51Å | 1.56Å | |
| C22 | C21 | sing | 1.53Å | 1.40Å | |
| S10 | C17 | sing | 1.81Å | 1.82Å | |
| S10 | O16 | doub | 1.42Å | 1.65Å | |
| S10 | C9 | sing | 1.76Å | 1.83Å | |
| C1 | C23 | sing | 1.51Å | 1.53Å | |
| C3 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | N24 | doub | 1.28Å | 1.26Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.51Å | 1.54Å | |
| F12 | C11 | sing | 1.40Å | 1.37Å | |
| F13 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | F14 | sing | 1.40Å | 1.37Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| O20 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | C19 | 107.1° | 109.5° |
| O20 | C18 | C1 | 118.0° | 109.5° |
| O20 | C18 | H13 | 105.1° | 109.4° |
| C18 | O20 | H18 | 109.5° | 114.0° |
| O15 | S10 | C17 | 109.4° | 110.5° |
| O15 | S10 | O16 | 110.1° | 121.1° |
| O15 | S10 | C9 | 109.9° | 104.3° |
| O4 | C2 | C1 | 116.7° | 109.5° |
| O4 | C2 | C3 | 113.9° | 109.5° |
| O4 | C2 | H9 | 101.9° | 109.5° |
| C2 | O4 | H17 | 109.5° | 114.0° |
| C19 | C18 | C1 | 117.8° | 109.5° |
| C18 | C19 | C22 | 148.3° | 117.5° |
| C18 | C19 | C21 | 151.0° | 117.6° |
| C19 | C18 | H13 | 103.6° | 109.5° |
| C18 | C19 | H14 | 91.0° | 115.6° |
| C18 | C1 | C2 | 114.7° | 109.5° |
| C18 | C1 | C23 | 116.0° | 109.5° |
| C18 | C1 | H8 | 102.4° | 109.4° |
| C1 | C18 | H13 | 103.4° | 109.5° |
| C22 | C19 | C21 | 60.6° | 60.0° |
| C19 | C22 | C21 | 59.8° | 60.0° |
| C19 | C22 | H6 | 120.0° | 117.5° |
| C19 | C22 | H7 | 120.0° | 117.5° |
| C22 | C19 | H14 | 91.1° | 117.4° |
| C19 | C21 | C22 | 59.6° | 60.1° |
| C19 | C21 | H4 | 120.1° | 117.4° |
| C19 | C21 | H5 | 120.1° | 117.5° |
| C21 | C19 | H14 | 91.1° | 117.5° |
| C1 | C2 | C3 | 118.8° | 109.5° |
| C2 | C1 | C23 | 115.5° | 109.4° |
| C2 | C1 | H8 | 102.5° | 109.5° |
| C1 | C2 | H9 | 100.5° | 109.5° |
| C2 | C3 | C9 | 128.9° | 120.0° |
| C2 | C3 | C5 | 112.5° | 120.0° |
| C3 | C2 | H9 | 100.6° | 109.5° |
| C22 | C21 | H4 | 120.1° | 117.5° |
| C22 | C21 | H5 | 120.1° | 117.5° |
| C21 | C22 | H6 | 120.1° | 117.5° |
| C21 | C22 | H7 | 120.0° | 117.5° |
| C17 | S10 | O16 | 109.3° | 110.6° |
| C17 | S10 | C9 | 112.2° | 104.4° |
| S10 | C17 | H1 | 109.5° | 109.5° |
| S10 | C17 | H2 | 109.5° | 109.5° |
| S10 | C17 | H3 | 109.5° | 109.5° |
| O16 | S10 | C9 | 105.9° | 104.3° |
| S10 | C9 | C3 | 126.2° | 120.0° |
| S10 | C9 | C8 | 114.2° | 120.0° |
| C1 | C23 | N24 | 115.9° | 120.0° |
| C23 | C1 | H8 | 102.7° | 109.5° |
| C1 | C23 | H15 | 122.1° | 120.1° |
| C9 | C3 | C5 | 118.6° | 120.0° |
| C3 | C9 | C8 | 119.6° | 120.0° |
| C3 | C5 | C6 | 121.6° | 120.0° |
| C3 | C5 | H10 | 119.2° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H12 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H10 | 119.2° | 120.0° |
| C5 | C6 | H11 | 120.1° | 120.0° |
| N24 | C23 | H15 | 122.1° | 119.9° |
| C23 | N24 | H16 | 112.0° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.0° |
| C8 | C7 | C11 | 121.7° | 120.0° |
| C7 | C8 | H12 | 119.7° | 120.0° |
| C6 | C7 | C11 | 118.5° | 120.0° |
| C7 | C6 | H11 | 120.1° | 120.0° |
| C7 | C11 | F12 | 106.2° | 109.5° |
| C7 | C11 | F13 | 109.1° | 109.5° |
| C7 | C11 | F14 | 111.4° | 109.5° |
| F12 | C11 | F13 | 110.8° | 109.5° |
| F12 | C11 | F14 | 108.9° | 109.5° |
| F13 | C11 | F14 | 110.3° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.4° | 109.4° |
| H4 | C21 | H5 | 109.5° | 115.5° |
| H6 | C22 | H7 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | C19 | C1 | 135.8° | 120.0° |
| O20 | C18 | C19 | H13 | 110.8° | 120.0° |
| O20 | C18 | C1 | H13 | 115.5° | 120.0° |
| O20 | C18 | C19 | C22 | 104.3° | 65.0° |
| O20 | C18 | C19 | C21 | 67.8° | 3.6° |
| O20 | C18 | C1 | C2 | 22.3° | 60.0° |
| O20 | C18 | C1 | C23 | 116.6° | 60.0° |
| O20 | C18 | C1 | H8 | 132.4° | 180.0° |
| O20 | C18 | C19 | H14 | 162.0° | 149.4° |
| O15 | S10 | C17 | O16 | 120.6° | 136.8° |
| O15 | S10 | C17 | C9 | 122.2° | 111.6° |
| O15 | S10 | O16 | C9 | 118.7° | 116.8° |
| O15 | S10 | C9 | C3 | 73.2° | 47.8° |
| O15 | S10 | C9 | C8 | 107.7° | 132.4° |
| O15 | S10 | C17 | H1 | 180.0° | 60.0° |
| O15 | S10 | C17 | H2 | 60.0° | 180.0° |
| O15 | S10 | C17 | H3 | 60.0° | 60.0° |
| O4 | C2 | C1 | C18 | 26.8° | 66.2° |
| O4 | C2 | C1 | C3 | 142.5° | 120.0° |
| O4 | C2 | C1 | H9 | 109.1° | 120.0° |
| O4 | C2 | C3 | H9 | 108.1° | 120.0° |
| O4 | C2 | C1 | C23 | 112.3° | 53.8° |
| O4 | C2 | C3 | C9 | 44.0° | 151.2° |
| O4 | C2 | C3 | C5 | 131.8° | 29.0° |
| O4 | C2 | C1 | H8 | 137.0° | 173.9° |
| C19 | C18 | C1 | H13 | 113.5° | 120.1° |
| C18 | C19 | C22 | C21 | 175.6° | 107.5° |
| C18 | C19 | C22 | H14 | 93.7° | 145.0° |
| C18 | C19 | C21 | H14 | 94.1° | 145.1° |
| C19 | C18 | C1 | C2 | 153.3° | 179.9° |
| C19 | C18 | C1 | C23 | 14.5° | 60.0° |
| C18 | C19 | C21 | H4 | 75.4° | 0.1° |
| C18 | C19 | C21 | H5 | 65.9° | 145.0° |
| C18 | C19 | C22 | H6 | 66.2° | 145.0° |
| C18 | C19 | C22 | H7 | 74.9° | 0.0° |
| C19 | C18 | C1 | H8 | 96.5° | 60.0° |
| C19 | C18 | O20 | H18 | 180.0° | 59.9° |
| C1 | C18 | C19 | C22 | 119.9° | 175.0° |
| C1 | C18 | C19 | C21 | 68.0° | 116.4° |
| C18 | C1 | C2 | C23 | 139.1° | 120.0° |
| C18 | C1 | C2 | H8 | 110.1° | 120.0° |
| C18 | C1 | C2 | C3 | 169.3° | 173.8° |
| C18 | C1 | C23 | H8 | 110.8° | 120.0° |
| C18 | C1 | C23 | N24 | 117.9° | 120.0° |
| C18 | C1 | C2 | H9 | 82.3° | 53.8° |
| C1 | C18 | C19 | H14 | 26.1° | 29.4° |
| C18 | C1 | C23 | H15 | 62.1° | 60.0° |
| C1 | C18 | O20 | H18 | 44.3° | 60.0° |
| C22 | C19 | C21 | H14 | 90.6° | 107.4° |
| C19 | C22 | C21 | H6 | 109.4° | 107.4° |
| C19 | C22 | C21 | H7 | 109.4° | 107.5° |
| C22 | C19 | C21 | H4 | 109.3° | 107.5° |
| C22 | C19 | C21 | H5 | 109.4° | 107.6° |
| C19 | C22 | H6 | H7 | 144.8° | 145.7° |
| C22 | C19 | C18 | H13 | 6.6° | 55.0° |
| C19 | C21 | H4 | H5 | 145.0° | 145.6° |
| C21 | C19 | C18 | H13 | 178.7° | 123.5° |
| C1 | C2 | C3 | H9 | 108.4° | 120.0° |
| C2 | C1 | C23 | H8 | 110.6° | 120.1° |
| C1 | C2 | C3 | C9 | 99.5° | 88.8° |
| C1 | C2 | C3 | C5 | 84.7° | 91.0° |
| C2 | C1 | C23 | N24 | 103.6° | 120.0° |
| C2 | C1 | C18 | H13 | 93.2° | 60.0° |
| C2 | C1 | C23 | H15 | 76.4° | 59.9° |
| C1 | C2 | O4 | H17 | 180.0° | 60.0° |
| C2 | C3 | C9 | S10 | 3.8° | 0.0° |
| C3 | C2 | C1 | C23 | 30.2° | 66.2° |
| C2 | C3 | C9 | C5 | 175.6° | 179.8° |
| C2 | C3 | C9 | C8 | 177.2° | 179.7° |
| C2 | C3 | C5 | C6 | 177.7° | 180.0° |
| C3 | C2 | C1 | H8 | 80.5° | 53.9° |
| C2 | C3 | C5 | H10 | 2.3° | 0.0° |
| C3 | C2 | O4 | H17 | 35.7° | 60.0° |
| C22 | C21 | H4 | H5 | 145.0° | 145.7° |
| C21 | C22 | H6 | H7 | 144.8° | 145.7° |
| C17 | S10 | O16 | C9 | 121.1° | 111.7° |
| C17 | S10 | C9 | C3 | 48.7° | 68.2° |
| C17 | S10 | C9 | C8 | 130.4° | 111.5° |
| S10 | C17 | H1 | H2 | 120.0° | 120.0° |
| S10 | C17 | H1 | H3 | 120.0° | 120.0° |
| S10 | C17 | H2 | H3 | 120.0° | 120.0° |
| O16 | S10 | C9 | C3 | 167.9° | 175.7° |
| O16 | S10 | C9 | C8 | 11.1° | 4.5° |
| O16 | S10 | C17 | H1 | 59.4° | 163.2° |
| O16 | S10 | C17 | H2 | 60.7° | 43.2° |
| O16 | S10 | C17 | H3 | 179.4° | 76.8° |
| S10 | C9 | C3 | C8 | 179.0° | 179.8° |
| S10 | C9 | C3 | C5 | 179.5° | 179.7° |
| S10 | C9 | C8 | C7 | 179.6° | 179.7° |
| C9 | S10 | C17 | H1 | 57.8° | 51.6° |
| C9 | S10 | C17 | H2 | 177.9° | 68.4° |
| C9 | S10 | C17 | H3 | 62.2° | 171.6° |
| S10 | C9 | C8 | H12 | 0.4° | 0.0° |
| C1 | C23 | N24 | H15 | 180.0° | 180.0° |
| C23 | C1 | C2 | H9 | 138.6° | 173.8° |
| C23 | C1 | C18 | H13 | 127.9° | 179.9° |
| C1 | C23 | N24 | H16 | 180.0° | 180.0° |
| C9 | C3 | C5 | C6 | 1.4° | 0.2° |
| C3 | C9 | C8 | C7 | 0.5° | 0.6° |
| C9 | C3 | C2 | H9 | 152.2° | 31.2° |
| C9 | C3 | C5 | H10 | 178.6° | 179.8° |
| C3 | C9 | C8 | H12 | 179.5° | 179.7° |
| C5 | C3 | C9 | C8 | 1.6° | 0.5° |
| C3 | C5 | C6 | H10 | 180.0° | 180.0° |
| C3 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C3 | C2 | H9 | 23.7° | 149.1° |
| C3 | C5 | C6 | H11 | 179.8° | 180.0° |
| C9 | C8 | C7 | H12 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C9 | C8 | C7 | C11 | 179.1° | 179.7° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | C11 | 179.3° | 180.0° |
| N24 | C23 | C1 | H8 | 7.0° | 0.1° |
| C8 | C7 | C6 | C11 | 178.4° | 180.0° |
| C8 | C7 | C11 | F12 | 128.1° | 60.1° |
| C8 | C7 | C11 | F13 | 8.6° | 59.9° |
| C8 | C7 | C11 | F14 | 113.5° | 179.9° |
| C8 | C7 | C6 | H11 | 179.1° | 179.9° |
| C6 | C7 | C11 | F12 | 50.2° | 119.9° |
| C6 | C7 | C11 | F13 | 169.8° | 120.0° |
| C6 | C7 | C11 | F14 | 68.2° | 0.1° |
| C7 | C6 | C5 | H10 | 179.8° | 180.0° |
| C6 | C7 | C8 | H12 | 179.3° | 180.0° |
| C7 | C11 | F12 | F13 | 118.4° | 120.0° |
| C7 | C11 | F12 | F14 | 120.1° | 120.0° |
| C7 | C11 | F13 | F14 | 122.7° | 120.0° |
| C11 | C7 | C6 | H11 | 0.7° | 0.1° |
| C11 | C7 | C8 | H12 | 0.9° | 0.0° |
| F12 | C11 | F13 | F14 | 120.6° | 120.0° |
| H1 | C17 | H2 | H3 | 120.0° | 120.0° |
| H4 | C21 | C22 | H6 | 141.2° | 145.1° |
| H4 | C21 | C22 | H7 | 0.0° | 0.1° |
| H4 | C21 | C19 | H14 | 18.7° | 145.0° |
| H5 | C21 | C22 | H6 | 0.1° | 0.1° |
| H5 | C21 | C22 | H7 | 141.2° | 145.0° |
| H5 | C21 | C19 | H14 | 160.0° | 0.1° |
| H6 | C22 | C19 | H14 | 159.9° | 0.0° |
| H7 | C22 | C19 | H14 | 18.8° | 145.0° |
| H8 | C1 | C2 | H9 | 27.8° | 66.2° |
| H8 | C1 | C18 | H13 | 16.9° | 60.0° |
| H8 | C1 | C23 | H15 | 173.0° | 180.0° |
| H9 | C2 | O4 | H17 | 71.7° | 180.0° |
| H10 | C5 | C6 | H11 | 0.2° | 0.1° |
| H13 | C18 | C19 | H14 | 87.2° | 90.7° |
| H13 | C18 | O20 | H18 | 70.2° | 180.0° |
| H15 | C23 | N24 | H16 | 0.0° | 0.0° |
