738
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C8 | sing | 1.54Å | 1.54Å | |
| C12 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C3 | sing | 1.50Å | 1.50Å | |
| C9 | C4 | sing | 1.54Å | 1.55Å | |
| C4 | C1 | sing | 1.50Å | 1.52Å | |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | S7 | sing | 1.70Å | 1.60Å | Aromatic |
| C1 | C2 | sing | 1.43Å | 1.40Å | Aromatic |
| S7 | C5 | sing | 1.71Å | 1.62Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | N10 | sing | 1.37Å | 1.43Å | |
| C6 | N11 | trip | 1.16Å | 1.16Å | |
| O15 | C13 | doub | 1.23Å | 1.21Å | |
| N10 | C13 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C17 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | F19 | sing | 1.34Å | 1.34Å | |
| C16 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| N10 | HN10 | sing | 1.04Å | 1.00Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C12 | C9 | 112.0° | 111.8° |
| C12 | C8 | C3 | 110.5° | 110.6° |
| C12 | C8 | H81 | 109.1° | 109.4° |
| C12 | C8 | H82 | 108.9° | 109.3° |
| C8 | C12 | H121 | 108.7° | 109.5° |
| C8 | C12 | H122 | 108.1° | 109.5° |
| C12 | C9 | C4 | 112.1° | 111.6° |
| C9 | C12 | H121 | 108.6° | 109.0° |
| C9 | C12 | H122 | 108.1° | 110.0° |
| C12 | C9 | H91 | 108.6° | 109.0° |
| C12 | C9 | H92 | 108.0° | 110.0° |
| C8 | C3 | C1 | 125.1° | 125.0° |
| C8 | C3 | S7 | 125.8° | 122.2° |
| C3 | C8 | H81 | 109.1° | 111.1° |
| C3 | C8 | H82 | 108.9° | 108.8° |
| C9 | C4 | C1 | 111.8° | 111.8° |
| C4 | C9 | H91 | 108.6° | 109.6° |
| C4 | C9 | H92 | 108.1° | 109.5° |
| C9 | C4 | H41 | 108.7° | 109.5° |
| C9 | C4 | H42 | 108.2° | 109.3° |
| C4 | C1 | C3 | 122.2° | 122.1° |
| C4 | C1 | C2 | 125.9° | 126.5° |
| C1 | C4 | H41 | 108.7° | 110.3° |
| C1 | C4 | H42 | 108.2° | 108.4° |
| C1 | C3 | S7 | 109.1° | 112.7° |
| C3 | C1 | C2 | 111.9° | 111.3° |
| C3 | S7 | C5 | 98.6° | 91.7° |
| C1 | C2 | C5 | 112.0° | 112.2° |
| C1 | C2 | C6 | 124.2° | 125.1° |
| S7 | C5 | C2 | 108.3° | 112.1° |
| S7 | C5 | N10 | 125.6° | 116.4° |
| C5 | C2 | C6 | 123.8° | 122.8° |
| C2 | C5 | N10 | 126.1° | 131.5° |
| C2 | C6 | N11 | 177.1° | 180.0° |
| C5 | N10 | C13 | 129.1° | 129.3° |
| C5 | N10 | HN10 | 115.5° | 115.4° |
| O15 | C13 | N10 | 122.1° | 123.0° |
| O15 | C13 | C14 | 118.8° | 121.0° |
| N10 | C13 | C14 | 119.1° | 115.9° |
| C13 | N10 | HN10 | 115.5° | 115.3° |
| C13 | C14 | C17 | 118.1° | 119.2° |
| C13 | C14 | C16 | 122.5° | 119.5° |
| C14 | C17 | C20 | 120.4° | 119.4° |
| C17 | C14 | C16 | 119.3° | 121.3° |
| C14 | C17 | H17 | 119.8° | 121.3° |
| C17 | C20 | C21 | 119.6° | 120.0° |
| C17 | C20 | H20 | 120.2° | 120.0° |
| C20 | C17 | H17 | 119.8° | 119.3° |
| C14 | C16 | F19 | 122.1° | 121.3° |
| C14 | C16 | C18 | 119.7° | 119.3° |
| C20 | C21 | C18 | 120.2° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| F19 | C16 | C18 | 118.3° | 119.4° |
| C16 | C18 | C21 | 120.8° | 120.0° |
| C16 | C18 | H18 | 119.6° | 120.0° |
| C21 | C18 | H18 | 119.6° | 120.0° |
| C18 | C21 | H21 | 119.9° | 120.0° |
| H81 | C8 | H82 | 110.3° | 107.6° |
| H121 | C12 | H122 | 111.5° | 107.0° |
| H91 | C9 | H92 | 111.5° | 107.1° |
| H41 | C4 | H42 | 111.3° | 107.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C12 | C9 | H121 | 120.0° | 121.2° |
| C8 | C12 | C9 | H122 | 118.9° | 121.9° |
| C12 | C8 | C3 | H81 | 120.0° | 121.6° |
| C12 | C8 | C3 | H82 | 119.6° | 120.1° |
| C8 | C12 | C9 | C4 | 60.5° | 60.9° |
| C12 | C8 | C3 | C1 | 16.5° | 16.1° |
| C12 | C8 | C3 | S7 | 164.4° | 165.7° |
| C12 | C8 | H81 | H82 | 119.6° | 118.6° |
| C8 | C12 | H121 | H122 | 119.0° | 118.6° |
| C8 | C12 | C9 | H91 | 179.5° | 60.3° |
| C8 | C12 | C9 | H92 | 58.4° | 177.4° |
| C9 | C12 | C8 | C3 | 45.4° | 44.2° |
| C12 | C9 | C4 | H91 | 120.0° | 120.9° |
| C12 | C9 | C4 | H92 | 118.9° | 122.0° |
| C12 | C9 | C4 | C1 | 42.3° | 45.1° |
| C9 | C12 | C8 | H81 | 74.6° | 166.8° |
| C9 | C12 | C8 | H82 | 164.9° | 75.6° |
| C9 | C12 | H121 | H122 | 118.9° | 118.9° |
| C12 | C9 | H91 | H92 | 118.9° | 118.9° |
| C12 | C9 | C4 | H41 | 77.7° | 167.7° |
| C12 | C9 | C4 | H42 | 161.3° | 74.9° |
| C8 | C3 | C1 | C4 | 0.4° | 2.4° |
| C8 | C3 | C1 | S7 | 179.2° | 178.4° |
| C8 | C3 | C1 | C2 | 180.0° | 178.8° |
| C8 | C3 | S7 | C5 | 179.6° | 178.7° |
| C3 | C8 | H81 | H82 | 119.6° | 119.0° |
| C3 | C8 | C12 | H121 | 74.6° | 76.7° |
| C3 | C8 | C12 | H122 | 164.3° | 166.3° |
| C9 | C4 | C1 | H41 | 120.0° | 122.1° |
| C9 | C4 | C1 | H42 | 119.0° | 120.5° |
| C9 | C4 | C1 | C3 | 13.3° | 16.8° |
| C9 | C4 | C1 | C2 | 167.3° | 164.5° |
| C4 | C9 | C12 | H121 | 59.5° | 60.3° |
| C4 | C9 | C12 | H122 | 179.4° | 177.2° |
| C4 | C9 | H91 | H92 | 119.0° | 118.6° |
| C9 | C4 | H41 | H42 | 119.1° | 118.6° |
| C4 | C1 | C3 | C2 | 179.5° | 178.8° |
| C4 | C1 | C3 | S7 | 179.7° | 179.3° |
| C4 | C1 | C2 | C5 | 179.5° | 179.1° |
| C4 | C1 | C2 | C6 | 0.1° | 0.7° |
| C1 | C4 | C9 | H91 | 162.3° | 75.8° |
| C1 | C4 | C9 | H92 | 76.6° | 167.1° |
| C1 | C4 | H41 | H42 | 119.1° | 118.0° |
| C1 | C3 | S7 | C5 | 1.1° | 0.3° |
| C3 | C1 | C2 | C5 | 0.0° | 0.3° |
| C3 | C1 | C2 | C6 | 179.4° | 179.4° |
| C1 | C3 | C8 | H81 | 103.5° | 137.7° |
| C1 | C3 | C8 | H82 | 136.1° | 104.0° |
| C3 | C1 | C4 | H41 | 106.7° | 138.9° |
| C3 | C1 | C4 | H42 | 132.3° | 103.7° |
| S7 | C3 | C1 | C2 | 0.8° | 0.4° |
| C3 | S7 | C5 | C2 | 1.1° | 0.1° |
| C3 | S7 | C5 | N10 | 179.7° | 179.8° |
| S7 | C3 | C8 | H81 | 75.6° | 44.1° |
| S7 | C3 | C8 | H82 | 44.8° | 74.2° |
| C1 | C2 | C5 | S7 | 0.7° | 0.1° |
| C1 | C2 | C5 | C6 | 179.4° | 179.8° |
| C1 | C2 | C5 | N10 | 179.9° | 180.0° |
| C1 | C2 | C6 | N11 | 155.9° | 166.2° |
| C2 | C1 | C4 | H41 | 72.7° | 42.4° |
| C2 | C1 | C4 | H42 | 48.3° | 74.9° |
| S7 | C5 | C2 | N10 | 179.2° | 179.9° |
| S7 | C5 | C2 | C6 | 179.8° | 179.7° |
| S7 | C5 | N10 | C13 | 6.9° | 0.1° |
| S7 | C5 | N10 | HN10 | 173.1° | 179.9° |
| C5 | C2 | C6 | N11 | 23.5° | 14.1° |
| C2 | C5 | N10 | C13 | 174.0° | 180.0° |
| C2 | C5 | N10 | HN10 | 5.9° | 0.0° |
| C6 | C2 | C5 | N10 | 0.6° | 0.2° |
| C5 | N10 | C13 | O15 | 0.9° | 0.0° |
| C5 | N10 | C13 | HN10 | 180.0° | 180.0° |
| C5 | N10 | C13 | C14 | 179.9° | 178.2° |
| O15 | C13 | N10 | C14 | 179.2° | 178.2° |
| O15 | C13 | C14 | C17 | 43.1° | 28.3° |
| O15 | C13 | C14 | C16 | 136.5° | 151.7° |
| O15 | C13 | N10 | HN10 | 179.1° | 180.0° |
| N10 | C13 | C14 | C17 | 136.1° | 150.0° |
| N10 | C13 | C14 | C16 | 44.3° | 30.0° |
| C13 | C14 | C17 | C16 | 179.7° | 180.0° |
| C13 | C14 | C17 | C20 | 179.7° | 180.0° |
| C13 | C14 | C16 | F19 | 0.5° | 0.0° |
| C13 | C14 | C16 | C18 | 180.0° | 180.0° |
| C13 | C14 | C17 | H17 | 0.3° | 0.0° |
| C14 | C13 | N10 | HN10 | 0.1° | 1.8° |
| C14 | C17 | C20 | H17 | 180.0° | 180.0° |
| C14 | C17 | C20 | C21 | 0.1° | 0.0° |
| C17 | C14 | C16 | F19 | 179.9° | 180.0° |
| C17 | C14 | C16 | C18 | 0.4° | 0.0° |
| C14 | C17 | C20 | H20 | 179.9° | 180.0° |
| C20 | C17 | C14 | C16 | 0.7° | 0.0° |
| C17 | C20 | C21 | H20 | 180.0° | 180.0° |
| C17 | C20 | C21 | C18 | 0.7° | 0.0° |
| C17 | C20 | C21 | H21 | 179.2° | 180.0° |
| C14 | C16 | F19 | C18 | 179.5° | 180.0° |
| C14 | C16 | C18 | C21 | 0.5° | 0.0° |
| C14 | C16 | C18 | H18 | 179.5° | 180.0° |
| C16 | C14 | C17 | H17 | 179.4° | 180.0° |
| C20 | C21 | C18 | C16 | 1.0° | 0.0° |
| C20 | C21 | C18 | H21 | 180.0° | 179.9° |
| C20 | C21 | C18 | H18 | 178.9° | 180.0° |
| C21 | C20 | C17 | H17 | 179.9° | 180.0° |
| F19 | C16 | C18 | C21 | 179.0° | 180.0° |
| F19 | C16 | C18 | H18 | 1.0° | 0.0° |
| C16 | C18 | C21 | H18 | 180.0° | 180.0° |
| C16 | C18 | C21 | H21 | 178.9° | 180.0° |
| C18 | C21 | C20 | H20 | 179.3° | 180.0° |
| H18 | C18 | C21 | H21 | 1.1° | 0.0° |
| H21 | C21 | C20 | H20 | 0.8° | 0.0° |
| H20 | C20 | C17 | H17 | 0.1° | 0.0° |
| H81 | C8 | C12 | H121 | 165.4° | 45.9° |
| H81 | C8 | C12 | H122 | 44.3° | 71.0° |
| H82 | C8 | C12 | H121 | 44.9° | 163.5° |
| H82 | C8 | C12 | H122 | 76.2° | 46.5° |
| H121 | C12 | C9 | H91 | 60.5° | 178.5° |
| H121 | C12 | C9 | H92 | 178.4° | 61.4° |
| H122 | C12 | C9 | H91 | 60.6° | 61.6° |
| H122 | C12 | C9 | H92 | 60.5° | 55.5° |
| H91 | C9 | C4 | H41 | 42.3° | 46.8° |
| H91 | C9 | C4 | H42 | 78.7° | 164.2° |
| H92 | C9 | C4 | H41 | 163.4° | 70.3° |
| H92 | C9 | C4 | H42 | 42.4° | 47.1° |
