3F1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| O5 | S10 | doub | 1.42Å | 1.55Å | |
| C6 | S12 | sing | 1.81Å | 1.79Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | S10 | sing | 1.76Å | 1.77Å | |
| S10 | N11 | sing | 1.66Å | 1.64Å | |
| S10 | O16 | doub | 1.42Å | 1.56Å | |
| N11 | S12 | doub | 1.49Å | 1.70Å | |
| S12 | C13 | sing | 1.76Å | 1.76Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.37Å | |
| O20 | C21 | sing | 1.43Å | 1.47Å | |
| C21 | C22 | sing | 1.51Å | 1.41Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | C7 | 120.0° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C7 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C7 | C8 | 120.7° | 120.1° |
| C2 | C7 | H7 | 119.7° | 120.0° |
| C3 | C4 | C9 | 120.5° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C4 | C9 | C8 | 120.0° | 120.0° |
| C4 | C9 | S10 | 118.9° | 120.0° |
| C9 | C4 | H4 | 119.8° | 120.0° |
| O5 | S10 | C9 | 110.0° | 106.4° |
| O5 | S10 | N11 | 109.9° | 106.4° |
| O5 | S10 | O16 | 109.2° | 123.1° |
| C6 | S12 | N11 | 113.2° | 103.0° |
| C6 | S12 | C13 | 109.4° | 103.0° |
| S12 | C6 | H6 | 109.5° | 109.4° |
| S12 | C6 | H6A | 109.5° | 109.5° |
| S12 | C6 | H6B | 109.5° | 109.4° |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C8 | C7 | H7 | 119.7° | 119.9° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | S10 | 119.6° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C9 | S10 | N11 | 108.3° | 107.2° |
| C9 | S10 | O16 | 105.8° | 106.4° |
| N11 | S10 | O16 | 113.5° | 106.4° |
| S10 | N11 | S12 | 119.3° | 120.0° |
| N11 | S12 | C13 | 107.7° | 103.0° |
| S12 | C13 | C14 | 122.0° | 119.9° |
| S12 | C13 | C17 | 117.5° | 119.9° |
| C14 | C13 | C17 | 120.5° | 120.1° |
| C13 | C14 | C15 | 118.5° | 120.0° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| C13 | C17 | C18 | 120.5° | 120.0° |
| C13 | C17 | H17 | 119.7° | 120.0° |
| C14 | C15 | C19 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.8° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C19 | C18 | 120.1° | 119.9° |
| C15 | C19 | O20 | 120.5° | 120.1° |
| C19 | C15 | H15 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | O20 | 119.3° | 120.1° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C19 | O20 | C21 | 111.4° | 117.0° |
| O20 | C21 | C22 | 110.3° | 109.5° |
| O20 | C21 | H21 | 109.2° | 109.5° |
| O20 | C21 | H21A | 109.2° | 109.5° |
| C21 | C22 | C23 | 119.6° | 120.0° |
| C21 | C22 | C25 | 119.5° | 120.0° |
| C22 | C21 | H21 | 109.2° | 109.5° |
| C22 | C21 | H21A | 109.2° | 109.4° |
| C23 | C22 | C25 | 119.4° | 120.0° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C22 | C25 | C26 | 119.9° | 120.0° |
| C22 | C25 | H25 | 120.0° | 120.0° |
| C23 | C24 | C27 | 119.7° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C24 | C27 | C26 | 119.9° | 120.0° |
| C27 | C24 | H24 | 120.1° | 120.0° |
| C24 | C27 | H27 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.1° |
| C25 | C26 | H26 | 119.6° | 119.9° |
| C27 | C26 | H26 | 119.6° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 174.4° | 179.7° |
| C1 | C2 | C3 | C4 | 172.2° | 180.0° |
| C1 | C2 | C7 | C8 | 171.1° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 7.8° | 0.0° |
| C1 | C2 | C7 | H7 | 9.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 1.6° | 0.0° |
| C3 | C2 | C7 | C8 | 3.4° | 0.3° |
| C3 | C2 | C1 | H1 | 92.8° | 90.0° |
| C3 | C2 | C1 | H1A | 147.2° | 150.0° |
| C3 | C2 | C1 | H1B | 27.2° | 30.0° |
| C2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C3 | C2 | C7 | H7 | 176.6° | 179.7° |
| C7 | C2 | C3 | C4 | 2.2° | 0.2° |
| C2 | C7 | C8 | H7 | 180.0° | 180.0° |
| C2 | C7 | C8 | C9 | 0.7° | 0.1° |
| C7 | C2 | C1 | H1 | 92.8° | 90.3° |
| C7 | C2 | C1 | H1A | 27.2° | 29.7° |
| C7 | C2 | C1 | H1B | 147.2° | 149.7° |
| C7 | C2 | C3 | H3 | 177.8° | 179.7° |
| C2 | C7 | C8 | H8 | 179.3° | 180.0° |
| C3 | C4 | C9 | H4 | 180.0° | 180.0° |
| C3 | C4 | C9 | C8 | 4.2° | 0.2° |
| C3 | C4 | C9 | S10 | 161.6° | 180.0° |
| C4 | C9 | S10 | O5 | 49.3° | 156.4° |
| C4 | C9 | C8 | C7 | 3.1° | 0.2° |
| C4 | C9 | C8 | S10 | 165.8° | 179.8° |
| C4 | C9 | S10 | N11 | 169.4° | 90.0° |
| C4 | C9 | S10 | O16 | 68.6° | 23.5° |
| C9 | C4 | C3 | H3 | 178.4° | 180.0° |
| C4 | C9 | C8 | H8 | 176.9° | 179.7° |
| O5 | S10 | C9 | C8 | 116.6° | 23.8° |
| O5 | S10 | C9 | N11 | 120.1° | 113.5° |
| O5 | S10 | C9 | O16 | 117.9° | 132.9° |
| O5 | S10 | N11 | O16 | 122.6° | 132.9° |
| O5 | S10 | N11 | S12 | 9.6° | 66.5° |
| C6 | S12 | N11 | S10 | 68.7° | 13.2° |
| C6 | S12 | N11 | C13 | 121.0° | 106.8° |
| C6 | S12 | C13 | C14 | 44.5° | 90.0° |
| C6 | S12 | C13 | C17 | 133.3° | 90.3° |
| S12 | C6 | H6 | H6A | 120.0° | 120.0° |
| S12 | C6 | H6 | H6B | 120.0° | 119.9° |
| S12 | C6 | H6A | H6B | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | S10 | 162.7° | 180.0° |
| C8 | C9 | S10 | N11 | 3.5° | 89.8° |
| C8 | C9 | S10 | O16 | 125.5° | 156.6° |
| C8 | C9 | C4 | H4 | 175.8° | 179.8° |
| C9 | C8 | C7 | H7 | 179.3° | 179.9° |
| C9 | S10 | N11 | O16 | 117.2° | 113.6° |
| C9 | S10 | N11 | S12 | 110.6° | 180.0° |
| S10 | C9 | C4 | H4 | 18.4° | 0.0° |
| S10 | C9 | C8 | H8 | 17.3° | 0.1° |
| S10 | N11 | S12 | C13 | 170.3° | 120.0° |
| O16 | S10 | N11 | S12 | 132.3° | 66.4° |
| N11 | S12 | C13 | C14 | 167.9° | 163.1° |
| N11 | S12 | C13 | C17 | 9.9° | 16.5° |
| N11 | S12 | C6 | H6 | 180.0° | 60.0° |
| N11 | S12 | C6 | H6A | 60.0° | 180.0° |
| N11 | S12 | C6 | H6B | 60.0° | 60.0° |
| S12 | C13 | C14 | C17 | 177.7° | 179.7° |
| S12 | C13 | C14 | C15 | 174.5° | 180.0° |
| S12 | C13 | C17 | C18 | 174.3° | 179.9° |
| C13 | S12 | C6 | H6 | 59.9° | 166.9° |
| C13 | S12 | C6 | H6A | 60.1° | 73.1° |
| C13 | S12 | C6 | H6B | 179.9° | 46.9° |
| S12 | C13 | C14 | H14 | 5.5° | 0.1° |
| S12 | C13 | C17 | H17 | 5.7° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C19 | 0.2° | 0.0° |
| C14 | C13 | C17 | C18 | 3.5° | 0.3° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C13 | C17 | H17 | 176.5° | 179.7° |
| C17 | C13 | C14 | C15 | 3.2° | 0.3° |
| C13 | C17 | C18 | H17 | 180.0° | 180.0° |
| C13 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C13 | C14 | H14 | 176.8° | 179.7° |
| C13 | C17 | C18 | H18 | 179.2° | 180.0° |
| C14 | C15 | C19 | H15 | 180.0° | 180.0° |
| C14 | C15 | C19 | C18 | 2.6° | 0.2° |
| C14 | C15 | C19 | O20 | 172.3° | 180.0° |
| C15 | C19 | C18 | C17 | 2.3° | 0.2° |
| C15 | C19 | C18 | O20 | 174.9° | 179.8° |
| C15 | C19 | O20 | C21 | 172.6° | 180.0° |
| C19 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C19 | C18 | H18 | 177.7° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | O20 | 172.6° | 180.0° |
| C18 | C19 | O20 | C21 | 2.3° | 0.2° |
| C18 | C19 | C15 | H15 | 177.4° | 179.8° |
| C19 | C18 | C17 | H17 | 179.3° | 180.0° |
| C19 | O20 | C21 | C22 | 179.0° | 180.0° |
| O20 | C19 | C15 | H15 | 7.8° | 0.0° |
| O20 | C19 | C18 | H18 | 7.4° | 0.1° |
| C19 | O20 | C21 | H21 | 61.0° | 60.0° |
| C19 | O20 | C21 | H21A | 59.0° | 60.0° |
| O20 | C21 | C22 | H21 | 120.0° | 120.1° |
| O20 | C21 | C22 | H21A | 120.0° | 120.0° |
| O20 | C21 | C22 | C23 | 167.5° | 90.0° |
| O20 | C21 | C22 | C25 | 26.5° | 90.3° |
| O20 | C21 | H21 | H21A | 119.7° | 120.0° |
| C21 | C22 | C23 | C25 | 166.0° | 179.7° |
| C21 | C22 | C23 | C24 | 165.5° | 180.0° |
| C21 | C22 | C25 | C26 | 165.2° | 180.0° |
| C22 | C21 | H21 | H21A | 119.6° | 119.9° |
| C21 | C22 | C23 | H23 | 14.5° | 0.0° |
| C21 | C22 | C25 | H25 | 14.7° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 0.2° | 0.0° |
| C23 | C22 | C25 | C26 | 0.8° | 0.3° |
| C23 | C22 | C21 | H21 | 47.5° | 30.0° |
| C23 | C22 | C21 | H21A | 72.5° | 150.0° |
| C22 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C22 | C25 | H25 | 179.3° | 179.7° |
| C25 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C25 | C26 | H25 | 180.0° | 180.0° |
| C22 | C25 | C26 | C27 | 0.8° | 0.0° |
| C25 | C22 | C21 | H21 | 146.6° | 149.7° |
| C25 | C22 | C21 | H21A | 93.5° | 29.7° |
| C25 | C22 | C23 | H23 | 179.5° | 179.7° |
| C22 | C25 | C26 | H26 | 179.2° | 180.0° |
| C23 | C24 | C27 | H24 | 180.0° | 179.9° |
| C23 | C24 | C27 | C26 | 0.2° | 0.3° |
| C23 | C24 | C27 | H27 | 179.9° | 180.0° |
| C24 | C27 | C26 | C25 | 0.5° | 0.3° |
| C24 | C27 | C26 | H27 | 180.0° | 179.7° |
| C27 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C27 | C26 | H26 | 179.5° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.5° | 180.0° |
| C26 | C27 | C24 | H24 | 179.8° | 179.8° |
| C27 | C26 | C25 | H25 | 179.2° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 1.5° | 0.1° |
| H6 | C6 | H6A | H6B | 120.0° | 120.1° |
| H7 | C7 | C8 | H8 | 0.7° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.7° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
| H24 | C24 | C27 | H27 | 0.1° | 0.1° |
| H25 | C25 | C26 | H26 | 0.8° | 0.0° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
