294
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C5 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | S11 | sing | 1.76Å | 1.79Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.40Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.39Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.49Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | F28 | sing | 1.40Å | 1.35Å | |
| C27 | F29 | sing | 1.40Å | 1.36Å | |
| C27 | F30 | sing | 1.40Å | 1.35Å | |
| O1 | N2 | sing | 1.42Å | 1.41Å | |
| N2 | C3 | sing | 1.35Å | 1.39Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C3 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | S11 | sing | 1.81Å | 1.77Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | O8 | sing | 1.43Å | 1.42Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| S11 | O12 | doub | 1.42Å | 1.45Å | |
| S11 | O13 | doub | 1.42Å | 1.45Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C10 | C9 | 111.9° | 109.2° |
| C10 | C5 | C3 | 110.9° | 109.5° |
| C10 | C5 | C6 | 109.2° | 109.0° |
| C10 | C5 | S11 | 109.9° | 109.6° |
| C5 | C10 | H10 | 108.6° | 109.5° |
| C5 | C10 | H10A | 108.1° | 109.5° |
| C10 | C9 | O8 | 110.4° | 109.4° |
| C9 | C10 | H10 | 108.7° | 109.6° |
| C9 | C10 | H10A | 108.1° | 109.5° |
| C10 | C9 | H9 | 109.2° | 109.4° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| C15 | C14 | C19 | 121.2° | 120.1° |
| C15 | C14 | S11 | 119.6° | 119.9° |
| C14 | C15 | C16 | 118.9° | 120.1° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| C19 | C14 | S11 | 119.2° | 120.0° |
| C14 | C19 | C18 | 119.6° | 120.1° |
| C14 | C19 | H19 | 120.1° | 119.9° |
| C14 | S11 | C5 | 111.4° | 104.5° |
| C14 | S11 | O12 | 105.5° | 104.3° |
| C14 | S11 | O13 | 106.3° | 104.3° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C16 | C17 | C18 | 120.1° | 119.9° |
| C16 | C17 | O20 | 118.2° | 120.1° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C18 | C17 | O20 | 121.7° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C17 | O20 | C21 | 115.1° | 118.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.0° |
| C22 | C21 | C26 | 121.5° | 119.9° |
| C22 | C21 | O20 | 118.5° | 120.0° |
| C21 | C22 | C23 | 119.5° | 119.9° |
| C21 | C22 | H22 | 120.3° | 120.0° |
| C26 | C21 | O20 | 120.0° | 120.0° |
| C21 | C26 | C25 | 118.4° | 119.9° |
| C21 | C26 | H26 | 120.8° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.1° |
| C23 | C24 | C27 | 119.6° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C25 | C24 | C27 | 120.6° | 119.9° |
| C24 | C25 | C26 | 120.8° | 120.1° |
| C24 | C25 | H25 | 119.6° | 120.0° |
| C24 | C27 | F28 | 114.2° | 109.4° |
| C24 | C27 | F29 | 113.6° | 109.5° |
| C24 | C27 | F30 | 112.5° | 109.5° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C25 | C26 | H26 | 120.8° | 120.1° |
| F28 | C27 | F29 | 107.0° | 109.5° |
| F28 | C27 | F30 | 103.4° | 109.5° |
| F29 | C27 | F30 | 105.3° | 109.5° |
| O1 | N2 | C3 | 111.8° | 120.0° |
| N2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | N2 | HN2 | 124.1° | 120.0° |
| N2 | C3 | O4 | 125.7° | 120.0° |
| N2 | C3 | C5 | 112.6° | 120.0° |
| C3 | N2 | HN2 | 124.1° | 120.0° |
| O4 | C3 | C5 | 121.7° | 120.0° |
| C3 | C5 | C6 | 111.4° | 109.5° |
| C3 | C5 | S11 | 106.4° | 109.6° |
| C6 | C5 | S11 | 108.9° | 109.6° |
| C5 | C6 | C7 | 111.3° | 109.2° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C5 | C6 | H6A | 108.4° | 109.5° |
| C5 | S11 | O12 | 107.7° | 110.5° |
| C5 | S11 | O13 | 109.6° | 110.5° |
| C6 | C7 | O8 | 107.5° | 109.4° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H6A | 108.5° | 109.6° |
| C6 | C7 | H7 | 110.1° | 109.5° |
| C6 | C7 | H7A | 110.6° | 109.4° |
| C7 | O8 | C9 | 108.7° | 114.1° |
| O8 | C7 | H7 | 110.1° | 109.5° |
| O8 | C7 | H7A | 110.5° | 109.5° |
| O8 | C9 | H9 | 109.1° | 109.5° |
| O8 | C9 | H9A | 108.9° | 109.5° |
| O12 | S11 | O13 | 116.3° | 121.0° |
| H10 | C10 | H10A | 111.4° | 109.5° |
| H6 | C6 | H6A | 110.9° | 109.5° |
| H7 | C7 | H7A | 108.0° | 109.5° |
| H9 | C9 | H9A | 110.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C10 | C9 | H10 | 120.0° | 119.9° |
| C5 | C10 | C9 | H10A | 119.0° | 119.9° |
| C10 | C5 | S11 | C14 | 81.1° | 180.0° |
| C10 | C5 | C3 | N2 | 165.3° | 70.6° |
| C10 | C5 | C3 | O4 | 15.8° | 109.5° |
| C10 | C5 | C3 | C6 | 121.9° | 119.5° |
| C10 | C5 | C3 | S11 | 119.5° | 120.2° |
| C10 | C5 | C6 | S11 | 120.0° | 120.0° |
| C10 | C5 | C6 | C7 | 50.8° | 56.9° |
| C5 | C10 | C9 | O8 | 54.5° | 57.6° |
| C10 | C5 | S11 | O12 | 34.1° | 68.3° |
| C10 | C5 | S11 | O13 | 161.5° | 68.4° |
| C5 | C10 | H10 | H10A | 119.0° | 120.1° |
| C10 | C5 | C6 | H6 | 69.2° | 63.0° |
| C10 | C5 | C6 | H6A | 170.0° | 176.9° |
| C5 | C10 | C9 | H9 | 65.4° | 62.4° |
| C5 | C10 | C9 | H9A | 174.2° | 177.6° |
| C9 | C10 | C5 | C3 | 76.6° | 62.9° |
| C9 | C10 | C5 | C6 | 46.6° | 56.9° |
| C9 | C10 | C5 | S11 | 166.0° | 176.9° |
| C10 | C9 | O8 | C7 | 65.9° | 61.1° |
| C10 | C9 | O8 | H9 | 120.0° | 119.9° |
| C10 | C9 | O8 | H9A | 119.6° | 120.1° |
| C9 | C10 | H10 | H10A | 119.0° | 120.2° |
| C10 | C9 | H9 | H9A | 119.7° | 120.0° |
| C15 | C14 | C19 | S11 | 179.3° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | S11 | C5 | 99.9° | 90.0° |
| C15 | C14 | S11 | O12 | 143.5° | 153.9° |
| C15 | C14 | S11 | O13 | 19.5° | 26.0° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C14 | S11 | C5 | 80.8° | 90.3° |
| C19 | C14 | S11 | O12 | 35.8° | 25.8° |
| C19 | C14 | S11 | O13 | 159.8° | 153.6° |
| C19 | C14 | C15 | H15 | 179.7° | 179.9° |
| C14 | C19 | C18 | H18 | 179.9° | 180.0° |
| S11 | C14 | C15 | C16 | 179.6° | 179.7° |
| S11 | C14 | C19 | C18 | 179.4° | 179.7° |
| C14 | S11 | C5 | C3 | 39.1° | 59.8° |
| C14 | S11 | C5 | C6 | 159.3° | 60.4° |
| C14 | S11 | C5 | O12 | 115.2° | 111.7° |
| C14 | S11 | C5 | O13 | 117.4° | 111.6° |
| C14 | S11 | O12 | O13 | 117.5° | 116.8° |
| S11 | C14 | C15 | H15 | 0.4° | 0.4° |
| S11 | C14 | C19 | H19 | 0.6° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | O20 | 179.7° | 180.0° |
| C16 | C17 | C18 | O20 | 179.3° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | O20 | C21 | 145.5° | 2.8° |
| C17 | C16 | C15 | H15 | 179.5° | 179.9° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | O20 | C21 | 35.2° | 177.2° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| O20 | C17 | C18 | C19 | 179.5° | 180.0° |
| C17 | O20 | C21 | C22 | 103.7° | 89.8° |
| C17 | O20 | C21 | C26 | 76.8° | 90.4° |
| O20 | C17 | C16 | H16 | 0.2° | 0.0° |
| O20 | C17 | C18 | H18 | 0.5° | 0.0° |
| C22 | C21 | C26 | O20 | 179.5° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.5° | 0.1° |
| C22 | C21 | C26 | C25 | 0.7° | 0.1° |
| C21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C22 | C21 | C26 | H26 | 179.3° | 180.0° |
| C26 | C21 | C22 | C23 | 0.8° | 0.1° |
| C21 | C26 | C25 | C24 | 0.2° | 0.1° |
| C21 | C26 | C25 | H26 | 180.0° | 180.0° |
| C26 | C21 | C22 | H22 | 179.2° | 180.0° |
| C21 | C26 | C25 | H25 | 179.8° | 179.9° |
| O20 | C21 | C22 | C23 | 179.7° | 179.7° |
| O20 | C21 | C26 | C25 | 179.8° | 179.7° |
| O20 | C21 | C22 | H22 | 0.3° | 0.2° |
| O20 | C21 | C26 | H26 | 0.1° | 0.2° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | C27 | 179.7° | 179.9° |
| C23 | C24 | C25 | C27 | 179.7° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C27 | F28 | 132.4° | 90.0° |
| C23 | C24 | C27 | F29 | 9.5° | 150.0° |
| C23 | C24 | C27 | F30 | 110.1° | 30.0° |
| C24 | C23 | C22 | H22 | 179.5° | 180.0° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C25 | C24 | C27 | F28 | 47.9° | 90.0° |
| C25 | C24 | C27 | F29 | 170.9° | 30.0° |
| C25 | C24 | C27 | F30 | 69.6° | 150.0° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C27 | C24 | C25 | C26 | 179.6° | 179.9° |
| C24 | C27 | F28 | F29 | 126.5° | 120.0° |
| C24 | C27 | F28 | F30 | 122.6° | 120.0° |
| C24 | C27 | F29 | F30 | 123.5° | 120.0° |
| C27 | C24 | C23 | H23 | 0.3° | 0.0° |
| C27 | C24 | C25 | H25 | 0.4° | 0.1° |
| F28 | C27 | F29 | F30 | 109.6° | 120.0° |
| O1 | N2 | C3 | HN2 | 180.0° | 180.0° |
| O1 | N2 | C3 | O4 | 16.3° | 5.3° |
| O1 | N2 | C3 | C5 | 162.6° | 174.6° |
| N2 | C3 | O4 | C5 | 178.8° | 179.9° |
| N2 | C3 | C5 | C6 | 43.4° | 169.9° |
| N2 | C3 | C5 | S11 | 75.2° | 49.6° |
| C3 | N2 | O1 | HO1 | 51.2° | 179.9° |
| O4 | C3 | C5 | C6 | 137.7° | 10.0° |
| O4 | C3 | C5 | S11 | 103.7° | 130.3° |
| O4 | C3 | N2 | HN2 | 163.7° | 174.7° |
| C3 | C5 | C6 | S11 | 117.1° | 120.2° |
| C3 | C5 | C6 | C7 | 72.1° | 62.9° |
| C3 | C5 | S11 | O12 | 154.3° | 51.8° |
| C3 | C5 | S11 | O13 | 78.3° | 171.4° |
| C3 | C5 | C10 | H10 | 43.4° | 57.1° |
| C3 | C5 | C10 | H10A | 164.5° | 177.2° |
| C5 | C3 | N2 | HN2 | 17.4° | 5.4° |
| C3 | C5 | C6 | H6 | 167.9° | 177.2° |
| C3 | C5 | C6 | H6A | 47.1° | 57.1° |
| C5 | C6 | C7 | H6 | 120.0° | 119.9° |
| C5 | C6 | C7 | H6A | 119.2° | 120.0° |
| C5 | C6 | C7 | O8 | 62.3° | 57.6° |
| C6 | C5 | S11 | O12 | 85.5° | 172.0° |
| C6 | C5 | S11 | O13 | 41.9° | 51.2° |
| C6 | C5 | C10 | H10 | 166.6° | 176.9° |
| C6 | C5 | C10 | H10A | 72.4° | 63.0° |
| C5 | C6 | H6 | H6A | 119.2° | 120.1° |
| C5 | C6 | C7 | H7 | 177.7° | 177.6° |
| C5 | C6 | C7 | H7A | 58.4° | 62.4° |
| S11 | C5 | C6 | C7 | 170.8° | 176.9° |
| C5 | S11 | O12 | O13 | 123.5° | 131.5° |
| S11 | C5 | C10 | H10 | 74.0° | 63.1° |
| S11 | C5 | C10 | H10A | 47.1° | 57.0° |
| S11 | C5 | C6 | H6 | 50.8° | 57.0° |
| S11 | C5 | C6 | H6A | 70.0° | 63.1° |
| C6 | C7 | O8 | H7 | 120.0° | 120.0° |
| C6 | C7 | O8 | H7A | 120.8° | 119.9° |
| C6 | C7 | O8 | C9 | 69.1° | 61.1° |
| C7 | C6 | H6 | H6A | 119.3° | 120.1° |
| C6 | C7 | H7 | H7A | 120.8° | 120.0° |
| O8 | C7 | C6 | H6 | 57.7° | 62.3° |
| O8 | C7 | C6 | H6A | 178.5° | 177.5° |
| O8 | C7 | H7 | H7A | 120.8° | 120.0° |
| C7 | O8 | C9 | H9 | 54.1° | 58.8° |
| C7 | O8 | C9 | H9A | 174.5° | 178.8° |
| O8 | C9 | C10 | H10 | 174.5° | 177.5° |
| O8 | C9 | C10 | H10A | 64.4° | 62.3° |
| C9 | O8 | C7 | H7 | 170.9° | 178.9° |
| C9 | O8 | C7 | H7A | 51.7° | 58.8° |
| O8 | C9 | H9 | H9A | 119.6° | 120.1° |
| H10 | C10 | C9 | H9 | 54.6° | 57.5° |
| H10 | C10 | C9 | H9A | 65.9° | 62.4° |
| H10A | C10 | C9 | H9 | 175.6° | 177.7° |
| H10A | C10 | C9 | H9A | 55.2° | 57.8° |
| H15 | C15 | C16 | H16 | 0.5° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H22 | C22 | C23 | H23 | 0.5° | 0.1° |
| H25 | C25 | C26 | H26 | 0.2° | 0.1° |
| HO1 | O1 | N2 | HN2 | 128.8° | 0.1° |
| H6 | C6 | C7 | H7 | 62.3° | 57.6° |
| H6 | C6 | C7 | H7A | 178.4° | 177.7° |
| H6A | C6 | C7 | H7 | 58.5° | 62.5° |
| H6A | C6 | C7 | H7A | 60.8° | 57.6° |
