798
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.22Å | 1.20Å | |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C9 | sing | 1.48Å | 1.50Å | |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.51Å | Aromatic |
| C19 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.40Å | Aromatic |
| C16 | S17 | sing | 1.71Å | 1.77Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | S17 | sing | 1.76Å | 1.81Å | Aromatic |
| C19 | C18 | doub | 1.33Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O20 | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | O20 | sing | 1.43Å | 1.41Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | N23 | sing | 1.48Å | 1.45Å | |
| C22 | C26 | sing | 1.55Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| N23 | HN23 | sing | 1.01Å | 1.00Å | |
| C24 | C25 | sing | 1.54Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.55Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C6 | 116.9° | 120.0° |
| O8 | C7 | C9 | 122.9° | 120.0° |
| C6 | C7 | C9 | 120.2° | 120.0° |
| C7 | C6 | C5 | 119.1° | 120.1° |
| C7 | C6 | C1 | 118.4° | 120.1° |
| C7 | C9 | C14 | 119.4° | 120.1° |
| C7 | C9 | C10 | 121.0° | 120.0° |
| C14 | C9 | C10 | 119.5° | 120.0° |
| C9 | C14 | C13 | 120.4° | 120.0° |
| C9 | C14 | H14 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | C13 | 118.4° | 120.1° |
| C11 | C12 | C15 | 121.3° | 119.9° |
| C13 | C12 | C15 | 120.3° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C12 | C15 | C19 | 127.1° | 122.8° |
| C12 | C15 | C16 | 118.6° | 122.9° |
| C19 | C15 | C16 | 114.2° | 114.2° |
| C15 | C19 | C18 | 117.3° | 113.7° |
| C15 | C19 | H19 | 121.3° | 123.1° |
| C15 | C16 | S17 | 107.7° | 110.5° |
| C15 | C16 | H16 | 126.1° | 124.7° |
| S17 | C16 | H16 | 126.1° | 124.7° |
| C16 | S17 | C18 | 96.7° | 91.7° |
| S17 | C18 | C19 | 103.9° | 109.8° |
| S17 | C18 | H18 | 128.1° | 125.1° |
| C19 | C18 | H18 | 128.0° | 125.1° |
| C18 | C19 | H19 | 121.3° | 123.1° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C5 | C6 | C1 | 122.5° | 119.8° |
| C6 | C5 | C4 | 119.6° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C6 | C1 | C2 | 117.5° | 119.9° |
| C6 | C1 | H1 | 121.3° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C5 | C4 | C3 | 117.5° | 120.1° |
| C5 | C4 | H4 | 121.3° | 119.9° |
| C3 | C4 | H4 | 121.2° | 120.0° |
| C4 | C3 | O20 | 121.9° | 119.9° |
| C4 | C3 | C2 | 121.4° | 120.2° |
| O20 | C3 | C2 | 116.7° | 119.9° |
| C3 | O20 | C21 | 119.8° | 117.0° |
| C3 | C2 | C1 | 121.6° | 120.1° |
| C3 | C2 | H2 | 119.2° | 120.0° |
| C1 | C2 | H2 | 119.2° | 119.9° |
| C2 | C1 | H1 | 121.3° | 120.1° |
| O20 | C21 | C22 | 107.9° | 109.4° |
| O20 | C21 | H21 | 110.0° | 109.5° |
| O20 | C21 | H21A | 110.4° | 109.4° |
| C22 | C21 | H21 | 110.0° | 109.5° |
| C22 | C21 | H21A | 110.4° | 109.5° |
| C21 | C22 | N23 | 115.4° | 110.4° |
| C21 | C22 | C26 | 113.8° | 110.3° |
| C21 | C22 | H22 | 100.2° | 110.3° |
| H21 | C21 | H21A | 108.2° | 109.5° |
| N23 | C22 | C26 | 102.8° | 104.8° |
| N23 | C22 | H22 | 111.7° | 110.5° |
| C22 | N23 | C24 | 106.8° | 108.6° |
| C22 | N23 | HN23 | 110.3° | 111.0° |
| C26 | C22 | H22 | 113.4° | 110.5° |
| C22 | C26 | C25 | 103.3° | 101.7° |
| C22 | C26 | H26 | 111.6° | 110.9° |
| C22 | C26 | H26A | 112.9° | 111.0° |
| C24 | N23 | HN23 | 110.4° | 111.1° |
| N23 | C24 | C25 | 105.5° | 107.2° |
| N23 | C24 | H24 | 110.8° | 109.9° |
| N23 | C24 | H24A | 111.7° | 109.9° |
| C25 | C24 | H24 | 110.8° | 109.9° |
| C25 | C24 | H24A | 111.7° | 109.9° |
| C24 | C25 | C26 | 105.5° | 103.0° |
| C24 | C25 | H25 | 110.8° | 110.7° |
| C24 | C25 | H25A | 111.6° | 110.7° |
| H24 | C24 | H24A | 106.4° | 110.0° |
| C26 | C25 | H25 | 110.8° | 110.7° |
| C26 | C25 | H25A | 111.6° | 110.9° |
| C25 | C26 | H26 | 111.6° | 111.0° |
| C25 | C26 | H26A | 112.9° | 111.0° |
| H25 | C25 | H25A | 106.5° | 110.7° |
| H26 | C26 | H26A | 104.8° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | C9 | 179.7° | 179.6° |
| O8 | C7 | C9 | C14 | 119.5° | 145.3° |
| O8 | C7 | C9 | C10 | 60.8° | 34.4° |
| O8 | C7 | C6 | C5 | 64.8° | 7.4° |
| O8 | C7 | C6 | C1 | 115.0° | 172.2° |
| C6 | C7 | C9 | C14 | 60.3° | 34.3° |
| C6 | C7 | C9 | C10 | 119.5° | 146.0° |
| C7 | C6 | C5 | C1 | 179.8° | 179.6° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C5 | H5 | 0.3° | 0.1° |
| C7 | C6 | C1 | C2 | 179.4° | 179.8° |
| C7 | C6 | C1 | H1 | 0.6° | 0.0° |
| C7 | C9 | C14 | C10 | 179.7° | 179.7° |
| C7 | C9 | C10 | C11 | 179.4° | 180.0° |
| C7 | C9 | C10 | H10 | 0.6° | 0.1° |
| C7 | C9 | C14 | C13 | 178.8° | 179.7° |
| C7 | C9 | C14 | H14 | 1.2° | 0.0° |
| C9 | C7 | C6 | C5 | 114.9° | 172.2° |
| C9 | C7 | C6 | C1 | 65.3° | 8.1° |
| C14 | C9 | C10 | C11 | 0.3° | 0.3° |
| C14 | C9 | C10 | H10 | 179.7° | 179.8° |
| C9 | C14 | C13 | C12 | 1.4° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C9 | C14 | C13 | H13 | 178.6° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.9° | 0.5° |
| C10 | C9 | C14 | H14 | 179.1° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | C15 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.8° | 179.9° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| C11 | C12 | C13 | C15 | 179.4° | 180.0° |
| C11 | C12 | C15 | C19 | 148.8° | 179.7° |
| C11 | C12 | C15 | C16 | 28.6° | 0.1° |
| C11 | C12 | C13 | C14 | 1.2° | 0.3° |
| C11 | C12 | C13 | H13 | 178.8° | 180.0° |
| H11 | C11 | C12 | C13 | 179.4° | 180.0° |
| H11 | C11 | C12 | C15 | 0.0° | 0.0° |
| C13 | C12 | C15 | C19 | 31.9° | 0.3° |
| C13 | C12 | C15 | C16 | 150.8° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 178.6° | 179.8° |
| C12 | C15 | C19 | C16 | 177.5° | 179.6° |
| C12 | C15 | C16 | S17 | 179.8° | 180.0° |
| C12 | C15 | C16 | H16 | 0.2° | 0.1° |
| C12 | C15 | C19 | C18 | 179.7° | 179.8° |
| C12 | C15 | C19 | H19 | 0.3° | 0.0° |
| C15 | C12 | C13 | C14 | 179.4° | 179.7° |
| C15 | C12 | C13 | H13 | 0.6° | 0.0° |
| C19 | C15 | C16 | S17 | 2.5° | 0.3° |
| C19 | C15 | C16 | H16 | 177.5° | 179.7° |
| C15 | C19 | C18 | S17 | 0.7° | 0.5° |
| C15 | C19 | C18 | H19 | 180.0° | 179.7° |
| C15 | C19 | C18 | H18 | 179.2° | 179.8° |
| C15 | C16 | S17 | H16 | 180.0° | 179.9° |
| C15 | C16 | S17 | C18 | 1.8° | 0.0° |
| C16 | C15 | C19 | C18 | 2.2° | 0.6° |
| C16 | C15 | C19 | H19 | 177.8° | 179.7° |
| C16 | S17 | C18 | C19 | 0.6° | 0.3° |
| C16 | S17 | C18 | H18 | 179.4° | 180.0° |
| H16 | C16 | S17 | C18 | 178.2° | 179.9° |
| S17 | C18 | C19 | H18 | 180.0° | 179.7° |
| S17 | C18 | C19 | H19 | 179.3° | 179.7° |
| H18 | C18 | C19 | H19 | 0.8° | 0.0° |
| H13 | C13 | C14 | H14 | 1.4° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C6 | C5 | C4 | H4 | 179.5° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | H1 | 179.6° | 179.6° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.3° | 0.6° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 178.7° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | O20 | 178.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.1° |
| H5 | C5 | C4 | C3 | 179.5° | 180.0° |
| H5 | C5 | C4 | H4 | 0.5° | 0.0° |
| C4 | C3 | O20 | C2 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 1.8° | 0.3° |
| C4 | C3 | C2 | H2 | 178.2° | 179.9° |
| C4 | C3 | O20 | C21 | 19.3° | 180.0° |
| H4 | C4 | C3 | O20 | 1.3° | 0.0° |
| H4 | C4 | C3 | C2 | 178.6° | 180.0° |
| O20 | C3 | C2 | C1 | 178.3° | 179.7° |
| O20 | C3 | C2 | H2 | 1.7° | 0.0° |
| C3 | O20 | C21 | C22 | 155.6° | 180.0° |
| C3 | O20 | C21 | H21 | 84.3° | 60.0° |
| C3 | O20 | C21 | H21A | 35.0° | 60.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 178.7° | 179.6° |
| C2 | C3 | O20 | C21 | 160.8° | 0.1° |
| H2 | C2 | C1 | H1 | 1.3° | 0.1° |
| O20 | C21 | C22 | H21 | 120.0° | 120.0° |
| O20 | C21 | C22 | H21A | 120.7° | 119.9° |
| O20 | C21 | H21 | H21A | 120.6° | 120.0° |
| O20 | C21 | C22 | N23 | 52.7° | 66.5° |
| O20 | C21 | C22 | C26 | 65.8° | 178.2° |
| O20 | C21 | C22 | H22 | 172.8° | 55.9° |
| C22 | C21 | H21 | H21A | 120.7° | 120.1° |
| C21 | C22 | N23 | C26 | 124.5° | 118.8° |
| C21 | C22 | N23 | H22 | 113.6° | 122.3° |
| C21 | C22 | C26 | H22 | 113.7° | 122.3° |
| C21 | C22 | N23 | C24 | 164.9° | 142.9° |
| C21 | C22 | N23 | HN23 | 44.9° | 20.6° |
| C21 | C22 | C26 | C25 | 162.0° | 155.9° |
| C21 | C22 | C26 | H26 | 78.0° | 86.0° |
| C21 | C22 | C26 | H26A | 39.8° | 37.8° |
| H21 | C21 | C22 | N23 | 67.3° | 173.5° |
| H21 | C21 | C22 | C26 | 174.2° | 58.2° |
| H21 | C21 | C22 | H22 | 52.8° | 64.2° |
| H21A | C21 | C22 | N23 | 173.4° | 53.4° |
| H21A | C21 | C22 | C26 | 54.8° | 61.9° |
| H21A | C21 | C22 | H22 | 66.5° | 175.8° |
| N23 | C22 | C26 | H22 | 120.8° | 119.0° |
| C22 | N23 | C24 | HN23 | 120.0° | 122.4° |
| C22 | N23 | C24 | C25 | 27.8° | 1.1° |
| C22 | N23 | C24 | H24 | 147.8° | 120.4° |
| C22 | N23 | C24 | H24A | 93.7° | 118.4° |
| N23 | C22 | C26 | C25 | 36.5° | 37.1° |
| N23 | C22 | C26 | H26 | 156.5° | 155.2° |
| N23 | C22 | C26 | H26A | 85.8° | 81.0° |
| C26 | C22 | N23 | C24 | 40.5° | 24.2° |
| C26 | C22 | N23 | HN23 | 79.6° | 98.2° |
| C22 | C26 | C25 | C24 | 19.8° | 35.7° |
| C22 | C26 | C25 | H26 | 120.0° | 118.0° |
| C22 | C26 | C25 | H26A | 122.3° | 118.2° |
| C22 | C26 | C25 | H25 | 139.8° | 154.0° |
| C22 | C26 | C25 | H25A | 101.7° | 82.8° |
| C22 | C26 | H26 | H26A | 122.5° | 123.8° |
| H22 | C22 | N23 | C24 | 81.5° | 94.8° |
| H22 | C22 | N23 | HN23 | 158.5° | 142.8° |
| H22 | C22 | C26 | C25 | 84.3° | 81.8° |
| H22 | C22 | C26 | H26 | 35.7° | 36.3° |
| H22 | C22 | C26 | H26A | 153.5° | 160.0° |
| N23 | C24 | C25 | H24 | 120.0° | 119.4° |
| N23 | C24 | C25 | H24A | 121.5° | 119.5° |
| N23 | C24 | H24 | H24A | 121.6° | 121.1° |
| N23 | C24 | C25 | C26 | 3.9° | 22.3° |
| N23 | C24 | C25 | H25 | 116.1° | 140.6° |
| N23 | C24 | C25 | H25A | 125.3° | 96.3° |
| HN23 | N23 | C24 | C25 | 92.2° | 121.3° |
| HN23 | N23 | C24 | H24 | 27.8° | 1.9° |
| HN23 | N23 | C24 | H24A | 146.3° | 119.3° |
| C25 | C24 | H24 | H24A | 121.6° | 121.1° |
| C24 | C25 | C26 | H25 | 120.0° | 118.3° |
| C24 | C25 | C26 | H25A | 121.5° | 118.4° |
| C24 | C25 | H25 | H25A | 121.6° | 123.1° |
| C24 | C25 | C26 | H26 | 139.8° | 153.7° |
| C24 | C25 | C26 | H26A | 102.5° | 82.5° |
| H24 | C24 | C25 | C26 | 123.8° | 97.1° |
| H24 | C24 | C25 | H25 | 3.8° | 21.2° |
| H24 | C24 | C25 | H25A | 114.7° | 144.3° |
| H24A | C24 | C25 | C26 | 117.7° | 141.7° |
| H24A | C24 | C25 | H25 | 122.3° | 100.0° |
| H24A | C24 | C25 | H25A | 3.8° | 23.2° |
| C26 | C25 | H25 | H25A | 121.6° | 123.3° |
| C25 | C26 | H26 | H26A | 122.5° | 123.9° |
| H25 | C25 | C26 | H26 | 100.2° | 87.9° |
| H25 | C25 | C26 | H26A | 17.5° | 35.9° |
| H25A | C25 | C26 | H26 | 18.3° | 35.3° |
| H25A | C25 | C26 | H26A | 136.1° | 159.1° |
