Q26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.35Å | |
| N2 | C3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N12 | sing | 1.38Å | 1.36Å | |
| N4 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.47Å | Aromatic |
| C5 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.46Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C22 | sing | 1.48Å | 1.50Å | |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.36Å | |
| O19 | C20 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | N28 | sing | 1.40Å | 1.37Å | |
| N28 | S29 | sing | 1.66Å | 1.61Å | |
| S29 | O30 | doub | 1.42Å | 1.44Å | |
| S29 | O31 | doub | 1.42Å | 1.46Å | |
| S29 | C32 | sing | 1.81Å | 1.66Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1B | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | 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 | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 117.5° | 118.4° |
| N2 | C1 | N11 | 120.8° | 120.8° |
| C1 | N2 | C3 | 122.8° | 121.5° |
| C6 | C1 | N11 | 121.8° | 120.8° |
| C1 | C6 | C5 | 116.7° | 118.2° |
| C1 | C6 | C10 | 122.1° | 121.8° |
| C1 | N11 | HN11 | 109.5° | 120.0° |
| C1 | N11 | HN1A | 109.5° | 120.0° |
| N2 | C3 | N4 | 122.2° | 122.7° |
| N2 | C3 | N12 | 120.8° | 118.7° |
| N4 | C3 | N12 | 116.9° | 118.6° |
| C3 | N4 | C5 | 120.5° | 120.5° |
| C3 | N12 | HN12 | 109.5° | 120.0° |
| C3 | N12 | HN1B | 109.4° | 120.0° |
| N4 | C5 | C6 | 120.2° | 118.8° |
| N4 | C5 | C7 | 120.5° | 121.8° |
| C6 | C5 | C7 | 119.3° | 119.4° |
| C5 | C6 | C10 | 121.2° | 120.0° |
| C5 | C7 | C8 | 118.4° | 119.4° |
| C5 | C7 | H7 | 120.8° | 120.3° |
| C6 | C10 | C9 | 118.0° | 119.8° |
| C6 | C10 | H10 | 121.0° | 120.1° |
| C7 | C8 | C9 | 122.7° | 120.6° |
| C7 | C8 | C13 | 122.1° | 119.7° |
| C8 | C7 | H7 | 120.8° | 120.3° |
| C9 | C8 | C13 | 114.9° | 119.7° |
| C8 | C9 | C10 | 120.4° | 120.8° |
| C8 | C9 | H9 | 119.8° | 119.7° |
| C8 | C13 | C14 | 115.7° | 120.1° |
| C8 | C13 | C18 | 124.4° | 120.1° |
| C10 | C9 | H9 | 119.8° | 119.6° |
| C9 | C10 | H10 | 121.0° | 120.1° |
| C14 | C13 | C18 | 119.4° | 119.8° |
| C13 | C14 | C15 | 120.9° | 119.8° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C13 | C18 | C17 | 118.8° | 120.0° |
| C13 | C18 | O19 | 117.0° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C14 | C15 | C22 | 120.5° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.1° |
| C16 | C15 | C22 | 120.4° | 120.0° |
| C15 | C16 | C17 | 122.2° | 120.2° |
| C15 | C16 | H16 | 118.9° | 119.9° |
| C15 | C22 | C23 | 121.8° | 120.1° |
| C15 | C22 | C27 | 119.0° | 120.1° |
| C16 | C17 | C18 | 119.5° | 120.2° |
| C17 | C16 | H16 | 118.9° | 119.9° |
| C16 | C17 | H17 | 120.3° | 119.9° |
| C17 | C18 | O19 | 124.2° | 120.0° |
| C18 | C17 | H17 | 120.3° | 119.9° |
| C18 | O19 | C20 | 118.2° | 117.0° |
| O19 | C20 | C21 | 106.1° | 109.5° |
| O19 | C20 | H20 | 110.6° | 109.4° |
| O19 | C20 | H20A | 110.6° | 109.5° |
| C21 | C20 | H20 | 110.6° | 109.4° |
| C21 | C20 | H20A | 110.6° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.5° | 109.5° |
| C20 | C21 | H21B | 109.4° | 109.5° |
| C23 | C22 | C27 | 119.1° | 119.8° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C22 | C27 | C26 | 121.0° | 119.8° |
| C22 | C27 | H27 | 119.5° | 120.1° |
| C23 | C24 | C25 | 120.2° | 120.2° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 119.9° | 119.9° |
| C24 | C25 | C26 | 120.2° | 120.2° |
| C25 | C24 | H24 | 119.9° | 119.9° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C25 | C26 | C27 | 119.4° | 120.0° |
| C25 | C26 | N28 | 120.5° | 120.0° |
| C26 | C25 | H25 | 119.9° | 119.9° |
| C27 | C26 | N28 | 120.1° | 120.0° |
| C26 | C27 | H27 | 119.5° | 120.1° |
| C26 | N28 | S29 | 120.6° | 120.0° |
| C26 | N28 | HN28 | 105.9° | 120.0° |
| N28 | S29 | O30 | 110.4° | 104.3° |
| N28 | S29 | O31 | 108.5° | 104.2° |
| N28 | S29 | C32 | 108.5° | 104.5° |
| S29 | N28 | HN28 | 105.9° | 120.0° |
| O30 | S29 | O31 | 109.1° | 121.0° |
| O30 | S29 | C32 | 111.6° | 110.6° |
| O31 | S29 | C32 | 108.7° | 110.6° |
| S29 | C32 | H32 | 109.5° | 109.5° |
| S29 | C32 | H32A | 109.5° | 109.5° |
| S29 | C32 | H32B | 109.5° | 109.5° |
| HN11 | N11 | HN1A | 109.5° | 120.1° |
| HN12 | N12 | HN1B | 109.5° | 120.0° |
| H20 | C20 | H20A | 108.4° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21 | C21 | H21B | 109.4° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.4° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N11 | 179.3° | 179.7° |
| C1 | N2 | C3 | N4 | 0.1° | 0.1° |
| C1 | N2 | C3 | N12 | 179.1° | 180.0° |
| N2 | C1 | C6 | C5 | 1.0° | 0.1° |
| N2 | C1 | C6 | C10 | 179.1° | 180.0° |
| N2 | C1 | N11 | HN11 | 0.0° | 0.0° |
| N2 | C1 | N11 | HN1A | 120.0° | 180.0° |
| C6 | C1 | N2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | N4 | 1.0° | 0.1° |
| C1 | C6 | C5 | C10 | 179.9° | 179.9° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| C1 | C6 | C10 | C9 | 179.4° | 180.0° |
| C1 | C6 | C10 | H10 | 0.6° | 0.1° |
| C6 | C1 | N11 | HN11 | 179.3° | 179.7° |
| C6 | C1 | N11 | HN1A | 60.7° | 0.3° |
| N11 | C1 | N2 | C3 | 179.1° | 179.7° |
| N11 | C1 | C6 | C5 | 179.7° | 179.7° |
| N11 | C1 | C6 | C10 | 0.2° | 0.4° |
| C1 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| N2 | C3 | N4 | N12 | 179.3° | 179.9° |
| N2 | C3 | N4 | C5 | 2.0° | 0.1° |
| N2 | C3 | N12 | HN12 | 0.0° | 0.0° |
| N2 | C3 | N12 | HN1B | 120.0° | 179.9° |
| C3 | N4 | C5 | C6 | 2.5° | 0.0° |
| C3 | N4 | C5 | C7 | 178.1° | 180.0° |
| N4 | C3 | N12 | HN12 | 179.3° | 180.0° |
| N4 | C3 | N12 | HN1B | 60.7° | 0.0° |
| N12 | C3 | N4 | C5 | 178.7° | 180.0° |
| C3 | N12 | HN12 | HN1B | 120.0° | 180.0° |
| N4 | C5 | C6 | C7 | 179.4° | 180.0° |
| N4 | C5 | C6 | C10 | 178.9° | 180.0° |
| N4 | C5 | C7 | C8 | 178.3° | 180.0° |
| N4 | C5 | C7 | H7 | 1.6° | 0.0° |
| C6 | C5 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C10 | C9 | 0.7° | 0.1° |
| C6 | C5 | C7 | H7 | 178.9° | 180.0° |
| C5 | C6 | C10 | H10 | 179.3° | 180.0° |
| C7 | C5 | C6 | C10 | 0.5° | 0.0° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 2.0° | 0.0° |
| C5 | C7 | C8 | C13 | 175.2° | 180.0° |
| C6 | C10 | C9 | C8 | 1.5° | 0.0° |
| C6 | C10 | C9 | H10 | 180.0° | 180.0° |
| C6 | C10 | C9 | H9 | 178.5° | 180.0° |
| C7 | C8 | C9 | C13 | 173.7° | 180.0° |
| C7 | C8 | C9 | C10 | 2.2° | 0.0° |
| C7 | C8 | C13 | C14 | 60.4° | 50.0° |
| C7 | C8 | C13 | C18 | 127.7° | 129.7° |
| C7 | C8 | C9 | H9 | 177.8° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C13 | C14 | 113.4° | 130.0° |
| C9 | C8 | C13 | C18 | 58.5° | 50.3° |
| C9 | C8 | C7 | H7 | 178.1° | 180.0° |
| C8 | C9 | C10 | H10 | 178.5° | 180.0° |
| C13 | C8 | C9 | C10 | 175.9° | 180.0° |
| C8 | C13 | C14 | C18 | 172.3° | 179.8° |
| C8 | C13 | C14 | C15 | 177.5° | 180.0° |
| C8 | C13 | C18 | C17 | 175.9° | 179.8° |
| C8 | C13 | C18 | O19 | 5.4° | 0.0° |
| C13 | C8 | C7 | H7 | 4.8° | 0.1° |
| C13 | C8 | C9 | H9 | 4.1° | 0.1° |
| C8 | C13 | C14 | H14 | 2.4° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.8° | 0.0° |
| C13 | C14 | C15 | C22 | 179.2° | 180.0° |
| C14 | C13 | C18 | C17 | 4.2° | 0.4° |
| C14 | C13 | C18 | O19 | 177.0° | 179.7° |
| C18 | C13 | C14 | C15 | 5.2° | 0.2° |
| C13 | C18 | C17 | C16 | 1.9° | 0.5° |
| C13 | C18 | C17 | O19 | 178.7° | 179.8° |
| C13 | C18 | O19 | C20 | 165.8° | 180.0° |
| C18 | C13 | C14 | H14 | 174.8° | 179.8° |
| C13 | C18 | C17 | H17 | 178.1° | 179.7° |
| C14 | C15 | C16 | C22 | 177.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C14 | C15 | C22 | C23 | 153.5° | 0.0° |
| C14 | C15 | C22 | C27 | 29.6° | 179.7° |
| C14 | C15 | C16 | H16 | 178.7° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.2° |
| C16 | C15 | C22 | C23 | 29.5° | 180.0° |
| C16 | C15 | C22 | C27 | 147.4° | 0.3° |
| C16 | C15 | C14 | H14 | 176.2° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 179.9° |
| C22 | C15 | C16 | C17 | 178.4° | 180.0° |
| C15 | C22 | C23 | C27 | 176.9° | 179.8° |
| C15 | C22 | C23 | C24 | 178.8° | 180.0° |
| C15 | C22 | C27 | C26 | 178.7° | 179.7° |
| C22 | C15 | C14 | H14 | 0.8° | 0.0° |
| C22 | C15 | C16 | H16 | 1.7° | 0.1° |
| C15 | C22 | C23 | H23 | 1.2° | 0.0° |
| C15 | C22 | C27 | H27 | 1.3° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | O19 | 179.4° | 179.7° |
| C17 | C18 | O19 | C20 | 15.5° | 0.2° |
| C18 | C17 | C16 | H16 | 179.5° | 179.8° |
| C18 | O19 | C20 | C21 | 149.5° | 180.0° |
| O19 | C18 | C17 | H17 | 0.5° | 0.1° |
| C18 | O19 | C20 | H20 | 90.5° | 60.0° |
| C18 | O19 | C20 | H20A | 29.6° | 60.0° |
| O19 | C20 | C21 | H20 | 120.0° | 119.9° |
| O19 | C20 | C21 | H20A | 120.0° | 120.1° |
| O19 | C20 | H20 | H20A | 121.4° | 120.1° |
| O19 | C20 | C21 | H21 | 180.0° | 60.0° |
| O19 | C20 | C21 | H21A | 60.0° | 179.9° |
| O19 | C20 | C21 | H21B | 60.0° | 60.0° |
| C21 | C20 | H20 | H20A | 121.4° | 120.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.2° | 0.0° |
| C23 | C22 | C27 | C26 | 1.7° | 0.6° |
| C22 | C23 | C24 | H24 | 178.7° | 180.0° |
| C23 | C22 | C27 | H27 | 178.3° | 179.7° |
| C27 | C22 | C23 | C24 | 1.9° | 0.3° |
| C22 | C27 | C26 | C25 | 0.8° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | N28 | 179.4° | 179.7° |
| C27 | C22 | C23 | H23 | 178.1° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | N28 | 179.9° | 179.9° |
| C25 | C24 | C23 | H23 | 178.8° | 180.0° |
| C25 | C26 | C27 | N28 | 179.8° | 179.7° |
| C25 | C26 | N28 | S29 | 104.7° | 45.0° |
| C26 | C25 | C24 | H24 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.2° | 179.7° |
| C25 | C26 | N28 | HN28 | 135.2° | 135.0° |
| C27 | C26 | N28 | S29 | 75.4° | 134.7° |
| C27 | C26 | C25 | H25 | 179.9° | 179.7° |
| C27 | C26 | N28 | HN28 | 44.6° | 45.2° |
| C26 | N28 | S29 | HN28 | 120.0° | 179.9° |
| C26 | N28 | S29 | O30 | 164.6° | 178.9° |
| C26 | N28 | S29 | O31 | 45.0° | 51.1° |
| C26 | N28 | S29 | C32 | 72.8° | 64.9° |
| N28 | C26 | C25 | H25 | 0.1° | 0.0° |
| N28 | C26 | C27 | H27 | 0.6° | 0.0° |
| N28 | S29 | O30 | O31 | 119.2° | 116.7° |
| N28 | S29 | O30 | C32 | 120.7° | 111.8° |
| N28 | S29 | O31 | C32 | 117.7° | 111.7° |
| N28 | S29 | C32 | H32 | 180.0° | 60.0° |
| N28 | S29 | C32 | H32A | 60.0° | 179.9° |
| N28 | S29 | C32 | H32B | 60.0° | 60.0° |
| O30 | S29 | O31 | C32 | 121.9° | 131.6° |
| O30 | S29 | N28 | HN28 | 44.6° | 1.2° |
| O30 | S29 | C32 | H32 | 58.2° | 51.6° |
| O30 | S29 | C32 | H32A | 61.8° | 68.4° |
| O30 | S29 | C32 | H32B | 178.2° | 171.6° |
| O31 | S29 | N28 | HN28 | 75.0° | 129.0° |
| O31 | S29 | C32 | H32 | 62.2° | 171.6° |
| O31 | S29 | C32 | H32A | 177.8° | 68.4° |
| O31 | S29 | C32 | H32B | 57.8° | 51.6° |
| C32 | S29 | N28 | HN28 | 167.2° | 115.0° |
| S29 | C32 | H32 | H32A | 120.0° | 120.0° |
| S29 | C32 | H32 | H32B | 120.0° | 120.0° |
| S29 | C32 | H32A | H32B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 1.5° | 0.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 60.0° | 59.9° |
| H20 | C20 | C21 | H21A | 180.0° | 60.0° |
| H20 | C20 | C21 | H21B | 60.0° | 179.9° |
| H20A | C20 | C21 | H21 | 60.0° | 180.0° |
| H20A | C20 | C21 | H21A | 60.0° | 60.0° |
| H20A | C20 | C21 | H21B | 180.0° | 60.0° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
| H23 | C23 | C24 | H24 | 1.3° | 0.1° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
