735
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | H36 | sing | 1.10Å | 1.10Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H34 | sing | 1.10Å | 1.10Å | |
| C1 | H35 | sing | 1.10Å | 1.10Å | |
| C2 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.46Å | 1.46Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.76Å | Aromatic |
| C4 | C24 | sing | 1.45Å | 1.45Å | Aromatic |
| S5 | C6 | sing | 1.73Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | O8 | doub | 1.23Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.35Å | |
| N9 | C10 | sing | 1.44Å | 1.44Å | |
| N9 | H41 | sing | 1.00Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H43 | sing | 1.10Å | 1.10Å | |
| C10 | H42 | sing | 1.10Å | 1.10Å | |
| C11 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | H47 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | H46 | sing | 1.08Å | 1.08Å | |
| C14 | O15 | sing | 1.40Å | 1.40Å | |
| C14 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.54Å | 1.54Å | |
| C16 | C18 | sing | 1.54Å | 1.54Å | |
| C17 | H50 | sing | 1.10Å | 1.10Å | |
| C17 | H48 | sing | 1.10Å | 1.10Å | |
| C17 | H49 | sing | 1.10Å | 1.10Å | |
| C18 | H51 | sing | 1.10Å | 1.10Å | |
| C18 | H53 | sing | 1.10Å | 1.10Å | |
| C18 | H52 | sing | 1.10Å | 1.10Å | |
| C19 | O21 | doub | 1.23Å | 1.23Å | |
| C19 | O20 | sing | 1.23Å | 1.23Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.41Å | 1.41Å | Aromatic |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | H39 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.41Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | C30 | sing | 1.52Å | 1.52Å | |
| C28 | C29 | doub | 1.41Å | 1.41Å | Aromatic |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H37 | sing | 1.08Å | 1.08Å | |
| C30 | F32 | sing | 1.31Å | 1.31Å | |
| C30 | F31 | sing | 1.31Å | 1.31Å | |
| C30 | F33 | sing | 1.31Å | 1.31Å | |
| O20 | H54 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H36 | C1 | C2 | 109.5° | 109.5° |
| H36 | C1 | H34 | 109.5° | 109.5° |
| H36 | C1 | H35 | 109.4° | 109.4° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| C2 | C1 | H35 | 109.5° | 109.5° |
| C1 | C2 | C6 | 133.7° | 133.7° |
| C1 | C2 | N3 | 116.5° | 116.5° |
| H34 | C1 | H35 | 109.5° | 109.5° |
| C6 | C2 | N3 | 109.1° | 109.1° |
| C2 | C6 | S5 | 113.6° | 113.6° |
| C2 | C6 | C7 | 127.8° | 127.8° |
| C2 | N3 | C4 | 116.9° | 116.9° |
| N3 | C4 | S5 | 108.6° | 108.6° |
| N3 | C4 | C24 | 124.7° | 124.7° |
| S5 | C4 | C24 | 126.7° | 126.7° |
| C4 | S5 | C6 | 91.7° | 91.7° |
| C4 | C24 | C25 | 119.9° | 119.9° |
| C4 | C24 | C29 | 120.7° | 120.7° |
| S5 | C6 | C7 | 118.6° | 118.6° |
| C6 | C7 | O8 | 113.9° | 113.9° |
| C6 | C7 | N9 | 121.6° | 121.6° |
| O8 | C7 | N9 | 124.6° | 124.6° |
| C7 | N9 | C10 | 122.6° | 122.6° |
| C7 | N9 | H41 | 118.7° | 118.7° |
| C10 | N9 | H41 | 118.7° | 118.7° |
| N9 | C10 | C11 | 114.1° | 114.1° |
| N9 | C10 | H43 | 108.0° | 108.0° |
| N9 | C10 | H42 | 106.9° | 106.9° |
| C11 | C10 | H43 | 107.9° | 107.9° |
| C11 | C10 | H42 | 106.9° | 106.9° |
| C10 | C11 | C23 | 117.4° | 117.4° |
| C10 | C11 | C12 | 123.1° | 123.1° |
| H43 | C10 | H42 | 113.2° | 113.2° |
| C23 | C11 | C12 | 119.6° | 119.6° |
| C11 | C23 | C22 | 120.5° | 120.5° |
| C11 | C23 | H44 | 119.7° | 119.7° |
| C11 | C12 | C13 | 119.8° | 119.8° |
| C11 | C12 | H47 | 120.1° | 120.1° |
| C13 | C12 | H47 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.3° | 120.3° |
| C12 | C13 | H46 | 119.9° | 119.9° |
| C14 | C13 | H46 | 119.9° | 119.9° |
| C13 | C14 | O15 | 119.2° | 119.2° |
| C13 | C14 | C22 | 120.1° | 120.1° |
| O15 | C14 | C22 | 120.7° | 120.7° |
| C14 | O15 | C16 | 118.1° | 118.1° |
| C14 | C22 | H45 | 120.1° | 120.1° |
| C14 | C22 | C23 | 119.7° | 119.7° |
| O15 | C16 | C19 | 110.2° | 110.2° |
| O15 | C16 | C17 | 104.9° | 104.9° |
| O15 | C16 | C18 | 115.0° | 115.0° |
| C19 | C16 | C17 | 104.9° | 104.9° |
| C19 | C16 | C18 | 110.1° | 110.1° |
| C16 | C19 | O21 | 118.6° | 118.6° |
| C16 | C19 | O20 | 121.5° | 121.5° |
| C17 | C16 | C18 | 111.2° | 111.2° |
| C16 | C17 | H50 | 109.5° | 109.5° |
| C16 | C17 | H48 | 109.5° | 109.5° |
| C16 | C17 | H49 | 109.4° | 109.4° |
| C16 | C18 | H51 | 109.5° | 109.5° |
| C16 | C18 | H53 | 109.5° | 109.5° |
| C16 | C18 | H52 | 109.5° | 109.5° |
| H50 | C17 | H48 | 109.5° | 109.5° |
| H50 | C17 | H49 | 109.4° | 109.4° |
| H48 | C17 | H49 | 109.5° | 109.5° |
| H51 | C18 | H53 | 109.5° | 109.5° |
| H51 | C18 | H52 | 109.5° | 109.5° |
| H53 | C18 | H52 | 109.5° | 109.5° |
| O21 | C19 | O20 | 119.9° | 119.9° |
| C19 | O20 | H54 | 109.5° | 109.5° |
| H45 | C22 | C23 | 120.1° | 120.1° |
| C22 | C23 | H44 | 119.7° | 119.7° |
| C25 | C24 | C29 | 119.4° | 119.4° |
| C24 | C25 | H40 | 119.8° | 119.8° |
| C24 | C25 | C26 | 120.5° | 120.5° |
| C24 | C29 | C28 | 119.9° | 119.9° |
| C24 | C29 | H37 | 120.1° | 120.1° |
| H40 | C25 | C26 | 119.8° | 119.8° |
| C25 | C26 | H39 | 119.8° | 119.8° |
| C25 | C26 | C27 | 120.5° | 120.5° |
| H39 | C26 | C27 | 119.8° | 119.8° |
| C26 | C27 | C28 | 119.1° | 119.1° |
| C26 | C27 | C30 | 119.6° | 119.6° |
| C28 | C27 | C30 | 121.2° | 121.2° |
| C27 | C28 | C29 | 120.7° | 120.7° |
| C27 | C28 | H38 | 119.6° | 119.7° |
| C27 | C30 | F32 | 110.3° | 110.3° |
| C27 | C30 | F31 | 110.7° | 110.7° |
| C27 | C30 | F33 | 106.2° | 106.2° |
| C29 | C28 | H38 | 119.7° | 119.6° |
| C28 | C29 | H37 | 120.1° | 120.1° |
| F32 | C30 | F31 | 112.0° | 112.0° |
| F32 | C30 | F33 | 108.3° | 108.3° |
| F31 | C30 | F33 | 109.1° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H36 | C1 | C2 | H34 | 120.0° | 120.0° |
| H36 | C1 | C2 | H35 | 120.0° | 120.0° |
| H36 | C1 | H34 | H35 | 119.9° | 119.9° |
| H36 | C1 | C2 | C6 | 161.3° | 161.3° |
| H36 | C1 | C2 | N3 | 29.3° | 29.3° |
| C2 | C1 | H34 | H35 | 120.0° | 120.0° |
| C1 | C2 | C6 | N3 | 169.9° | 169.9° |
| C1 | C2 | N3 | C4 | 175.6° | 175.6° |
| C1 | C2 | C6 | S5 | 172.9° | 172.9° |
| C1 | C2 | C6 | C7 | 5.8° | 5.8° |
| H34 | C1 | C2 | C6 | 78.7° | 78.7° |
| H34 | C1 | C2 | N3 | 90.7° | 90.7° |
| H35 | C1 | C2 | C6 | 41.3° | 41.3° |
| H35 | C1 | C2 | N3 | 149.3° | 149.3° |
| C6 | C2 | N3 | C4 | 3.7° | 3.7° |
| C2 | C6 | S5 | C4 | 1.4° | 1.4° |
| C2 | C6 | S5 | C7 | 178.8° | 178.8° |
| C2 | C6 | C7 | O8 | 173.3° | 173.3° |
| C2 | C6 | C7 | N9 | 6.7° | 6.7° |
| C2 | N3 | C4 | S5 | 2.6° | 2.6° |
| C2 | N3 | C4 | C24 | 175.2° | 175.2° |
| N3 | C2 | C6 | S5 | 3.0° | 3.0° |
| N3 | C2 | C6 | C7 | 175.8° | 175.8° |
| N3 | C4 | S5 | C24 | 177.8° | 177.8° |
| N3 | C4 | S5 | C6 | 0.7° | 0.7° |
| N3 | C4 | C24 | C25 | 160.1° | 160.1° |
| N3 | C4 | C24 | C29 | 19.4° | 19.4° |
| C4 | S5 | C6 | C7 | 177.4° | 177.4° |
| S5 | C4 | C24 | C25 | 17.4° | 17.4° |
| S5 | C4 | C24 | C29 | 163.2° | 163.2° |
| C24 | C4 | S5 | C6 | 177.1° | 177.1° |
| C4 | C24 | C25 | C29 | 179.5° | 179.5° |
| C4 | C24 | C25 | H40 | 1.1° | 1.1° |
| C4 | C24 | C25 | C26 | 178.9° | 178.9° |
| C4 | C24 | C29 | C28 | 179.0° | 179.0° |
| C4 | C24 | C29 | H37 | 1.0° | 1.0° |
| S5 | C6 | C7 | O8 | 5.3° | 5.3° |
| S5 | C6 | C7 | N9 | 174.6° | 174.6° |
| C6 | C7 | O8 | N9 | 179.9° | 179.9° |
| C6 | C7 | N9 | C10 | 169.7° | 169.7° |
| C6 | C7 | N9 | H41 | 10.3° | 10.3° |
| O8 | C7 | N9 | C10 | 10.4° | 10.4° |
| O8 | C7 | N9 | H41 | 169.6° | 169.6° |
| C7 | N9 | C10 | H41 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 76.8° | 76.8° |
| C7 | N9 | C10 | H43 | 43.2° | 43.2° |
| C7 | N9 | C10 | H42 | 165.3° | 165.3° |
| N9 | C10 | C11 | H43 | 120.0° | 120.0° |
| N9 | C10 | C11 | H42 | 117.9° | 117.9° |
| N9 | C10 | H43 | H42 | 118.1° | 118.1° |
| N9 | C10 | C11 | C23 | 151.1° | 151.1° |
| N9 | C10 | C11 | C12 | 29.1° | 29.1° |
| H41 | N9 | C10 | C11 | 103.2° | 103.2° |
| H41 | N9 | C10 | H43 | 136.8° | 136.8° |
| H41 | N9 | C10 | H42 | 14.8° | 14.7° |
| C11 | C10 | H43 | H42 | 118.1° | 118.1° |
| C10 | C11 | C23 | C12 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 179.9° |
| C10 | C11 | C12 | H47 | 0.1° | 0.1° |
| C10 | C11 | C23 | C22 | 179.9° | 179.9° |
| C10 | C11 | C23 | H44 | 0.1° | 0.1° |
| H43 | C10 | C11 | C23 | 31.1° | 31.1° |
| H43 | C10 | C11 | C12 | 149.1° | 149.1° |
| H42 | C10 | C11 | C23 | 90.9° | 91.0° |
| H42 | C10 | C11 | C12 | 88.8° | 88.8° |
| C23 | C11 | C12 | C13 | 0.4° | 0.4° |
| C23 | C11 | C12 | H47 | 179.7° | 179.7° |
| C11 | C23 | C22 | C14 | 0.1° | 0.1° |
| C11 | C23 | C22 | H45 | 179.9° | 179.9° |
| C11 | C23 | C22 | H44 | 180.0° | 180.0° |
| C11 | C12 | C13 | H47 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H46 | 180.0° | 180.0° |
| C12 | C11 | C23 | C22 | 0.3° | 0.3° |
| C12 | C11 | C23 | H44 | 179.7° | 179.7° |
| C12 | C13 | C14 | H46 | 180.0° | 180.0° |
| C12 | C13 | C14 | O15 | 179.5° | 179.5° |
| C12 | C13 | C14 | C22 | 0.4° | 0.4° |
| H47 | C12 | C13 | C14 | 180.0° | 180.0° |
| H47 | C12 | C13 | H46 | 0.0° | 0.0° |
| C13 | C14 | O15 | C22 | 179.9° | 179.9° |
| C13 | C14 | O15 | C16 | 111.9° | 111.9° |
| C13 | C14 | C22 | H45 | 179.6° | 179.6° |
| C13 | C14 | C22 | C23 | 0.4° | 0.4° |
| H46 | C13 | C14 | O15 | 0.5° | 0.5° |
| H46 | C13 | C14 | C22 | 179.6° | 179.6° |
| C14 | O15 | C16 | C19 | 80.8° | 80.8° |
| C14 | O15 | C16 | C17 | 166.8° | 166.8° |
| C14 | O15 | C16 | C18 | 44.2° | 44.2° |
| O15 | C14 | C22 | H45 | 0.6° | 0.6° |
| O15 | C14 | C22 | C23 | 179.4° | 179.4° |
| C22 | C14 | O15 | C16 | 67.9° | 67.9° |
| C14 | C22 | H45 | C23 | 180.0° | 180.0° |
| C14 | C22 | C23 | H44 | 179.9° | 179.9° |
| O15 | C16 | C19 | C17 | 112.4° | 112.4° |
| O15 | C16 | C19 | C18 | 127.8° | 127.8° |
| O15 | C16 | C17 | C18 | 124.9° | 124.9° |
| O15 | C16 | C17 | H50 | 64.4° | 64.4° |
| O15 | C16 | C17 | H48 | 175.5° | 175.5° |
| O15 | C16 | C17 | H49 | 55.5° | 55.5° |
| O15 | C16 | C18 | H51 | 162.9° | 162.9° |
| O15 | C16 | C18 | H53 | 77.1° | 77.1° |
| O15 | C16 | C18 | H52 | 42.9° | 42.9° |
| O15 | C16 | C19 | O21 | 46.6° | 46.6° |
| O15 | C16 | C19 | O20 | 132.1° | 132.1° |
| C19 | C16 | C17 | C18 | 118.9° | 118.9° |
| C19 | C16 | C17 | H50 | 179.4° | 179.4° |
| C19 | C16 | C17 | H48 | 59.4° | 59.4° |
| C19 | C16 | C17 | H49 | 60.6° | 60.6° |
| C19 | C16 | C18 | H51 | 37.8° | 37.8° |
| C19 | C16 | C18 | H53 | 157.8° | 157.8° |
| C19 | C16 | C18 | H52 | 82.2° | 82.2° |
| C16 | C19 | O21 | O20 | 178.7° | 178.7° |
| C16 | C19 | O20 | H54 | 178.6° | 178.6° |
| C16 | C17 | H50 | H48 | 120.0° | 120.0° |
| C16 | C17 | H50 | H49 | 120.0° | 120.0° |
| C16 | C17 | H48 | H49 | 120.0° | 120.0° |
| C17 | C16 | C18 | H51 | 78.0° | 78.0° |
| C17 | C16 | C18 | H53 | 42.0° | 42.0° |
| C17 | C16 | C18 | H52 | 162.0° | 162.0° |
| C17 | C16 | C19 | O21 | 65.9° | 65.9° |
| C17 | C16 | C19 | O20 | 115.5° | 115.5° |
| C18 | C16 | C17 | H50 | 60.5° | 60.5° |
| C18 | C16 | C17 | H48 | 59.5° | 59.5° |
| C18 | C16 | C17 | H49 | 179.5° | 179.5° |
| C16 | C18 | H51 | H53 | 120.0° | 120.0° |
| C16 | C18 | H51 | H52 | 120.0° | 120.0° |
| C16 | C18 | H53 | H52 | 120.0° | 120.0° |
| C18 | C16 | C19 | O21 | 174.4° | 174.4° |
| C18 | C16 | C19 | O20 | 4.2° | 4.2° |
| H50 | C17 | H48 | H49 | 120.0° | 120.0° |
| H51 | C18 | H53 | H52 | 120.0° | 120.0° |
| O21 | C19 | O20 | H54 | 0.0° | 0.0° |
| H45 | C22 | C23 | H44 | 0.1° | 0.1° |
| C24 | C25 | H40 | C26 | 180.0° | 180.0° |
| C24 | C25 | C26 | H39 | 179.9° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C25 | C24 | C29 | C28 | 0.5° | 0.5° |
| C25 | C24 | C29 | H37 | 179.5° | 179.5° |
| C29 | C24 | C25 | H40 | 179.5° | 179.5° |
| C29 | C24 | C25 | C26 | 0.6° | 0.6° |
| C24 | C29 | C28 | C27 | 0.0° | 0.0° |
| C24 | C29 | C28 | H37 | 180.0° | 180.0° |
| C24 | C29 | C28 | H38 | 180.0° | 180.0° |
| H40 | C25 | C26 | H39 | 0.1° | 0.1° |
| H40 | C25 | C26 | C27 | 179.9° | 179.9° |
| C25 | C26 | H39 | C27 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.4° |
| C25 | C26 | C27 | C30 | 178.8° | 178.8° |
| H39 | C26 | C27 | C28 | 179.6° | 179.6° |
| H39 | C26 | C27 | C30 | 1.1° | 1.1° |
| C26 | C27 | C28 | C30 | 179.3° | 179.3° |
| C26 | C27 | C28 | C29 | 0.5° | 0.5° |
| C26 | C27 | C28 | H38 | 179.5° | 179.6° |
| C26 | C27 | C30 | F32 | 29.7° | 29.7° |
| C26 | C27 | C30 | F31 | 154.2° | 154.2° |
| C26 | C27 | C30 | F33 | 87.5° | 87.5° |
| C27 | C28 | C29 | H38 | 180.0° | 180.0° |
| C27 | C28 | C29 | H37 | 180.0° | 180.0° |
| C28 | C27 | C30 | F32 | 151.1° | 151.1° |
| C28 | C27 | C30 | F31 | 26.6° | 26.6° |
| C28 | C27 | C30 | F33 | 91.8° | 91.8° |
| C30 | C27 | C28 | C29 | 178.8° | 178.8° |
| C30 | C27 | C28 | H38 | 1.2° | 1.2° |
| C27 | C30 | F32 | F31 | 123.8° | 123.8° |
| C27 | C30 | F32 | F33 | 115.8° | 115.8° |
| C27 | C30 | F31 | F33 | 116.5° | 116.5° |
| H38 | C28 | C29 | H37 | 0.0° | 0.0° |
| F32 | C30 | F31 | F33 | 119.9° | 119.9° |
