Q21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.31Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| O1 | C1 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C10 | sing | 1.40Å | 1.36Å | |
| N3 | C13 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.39Å | |
| C1 | N1 | doub | 1.31Å | 1.37Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C16 | sing | 1.36Å | 1.37Å | |
| C17 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C46 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.42Å | 1.40Å | Aromatic |
| C46 | C45 | sing | 1.36Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C43 | doub | 1.41Å | 1.39Å | Aromatic |
| C45 | C44 | doub | 1.39Å | 1.39Å | Aromatic |
| C43 | C44 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C46 | H8 | sing | 1.08Å | 1.08Å | |
| C45 | H9 | sing | 1.08Å | 1.08Å | |
| C44 | H10 | sing | 1.08Å | 1.08Å | |
| C43 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 110.0° | 109.4° |
| C15 | C14 | O3 | 109.4° | 109.5° |
| C15 | C14 | H1 | 109.1° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C11 | C12 | C7 | 117.9° | 120.0° |
| C12 | C11 | C10 | 121.5° | 120.4° |
| C12 | C11 | H13 | 119.2° | 119.8° |
| C11 | C12 | H14 | 121.0° | 120.0° |
| C12 | C7 | O1 | 126.3° | 133.7° |
| C12 | C7 | C8 | 121.8° | 119.9° |
| C7 | C12 | H14 | 121.1° | 120.0° |
| C11 | C10 | N3 | 116.4° | 119.8° |
| C11 | C10 | C9 | 119.4° | 120.3° |
| C10 | C11 | H13 | 119.3° | 119.8° |
| O1 | C7 | C8 | 111.9° | 106.4° |
| C7 | O1 | C1 | 107.3° | 108.1° |
| C7 | C8 | C9 | 120.4° | 119.7° |
| C7 | C8 | N1 | 103.9° | 106.7° |
| O1 | C1 | C2 | 127.6° | 125.0° |
| O1 | C1 | N1 | 106.4° | 110.0° |
| C10 | N3 | C13 | 127.7° | 120.0° |
| N3 | C10 | C9 | 124.2° | 119.8° |
| C10 | N3 | H12 | 116.2° | 120.0° |
| N3 | C13 | C14 | 114.9° | 120.0° |
| N3 | C13 | O2 | 126.3° | 120.0° |
| C13 | N3 | H12 | 116.2° | 120.0° |
| C10 | C9 | C8 | 118.9° | 119.7° |
| C10 | C9 | H15 | 120.5° | 120.2° |
| C13 | C14 | O3 | 108.7° | 109.5° |
| C14 | C13 | O2 | 118.9° | 120.0° |
| C13 | C14 | H1 | 109.3° | 109.5° |
| C14 | O3 | C16 | 119.8° | 117.0° |
| O3 | C14 | H1 | 110.4° | 109.5° |
| C5 | C6 | C2 | 119.1° | 119.0° |
| C6 | C5 | N2 | 120.1° | 120.9° |
| C6 | C5 | H18 | 120.0° | 119.5° |
| C5 | C6 | H19 | 120.5° | 120.5° |
| C6 | C2 | C1 | 120.7° | 120.9° |
| C6 | C2 | C3 | 119.5° | 118.2° |
| C2 | C6 | H19 | 120.5° | 120.5° |
| C9 | C8 | N1 | 135.7° | 133.6° |
| C8 | C9 | H15 | 120.6° | 120.2° |
| C8 | N1 | C1 | 110.5° | 108.8° |
| C2 | C1 | N1 | 126.0° | 125.0° |
| C1 | C2 | C3 | 119.8° | 120.9° |
| C5 | N2 | C4 | 121.9° | 122.0° |
| N2 | C5 | H18 | 119.9° | 119.6° |
| C2 | C3 | C4 | 119.0° | 119.0° |
| C2 | C3 | H16 | 120.5° | 120.6° |
| N2 | C4 | C3 | 120.4° | 120.9° |
| N2 | C4 | H17 | 119.8° | 119.5° |
| C4 | C3 | H16 | 120.5° | 120.5° |
| C3 | C4 | H17 | 119.8° | 119.5° |
| O3 | C16 | C17 | 120.7° | 120.2° |
| O3 | C16 | C21 | 119.5° | 120.2° |
| C16 | C17 | C18 | 119.9° | 120.9° |
| C17 | C16 | C21 | 119.8° | 119.6° |
| C16 | C17 | H5 | 120.0° | 119.6° |
| C17 | C18 | C19 | 120.2° | 121.1° |
| C18 | C17 | H5 | 120.0° | 119.5° |
| C17 | C18 | H6 | 119.9° | 119.5° |
| C16 | C21 | C46 | 119.7° | 121.3° |
| C16 | C21 | C20 | 120.1° | 119.3° |
| C18 | C19 | C20 | 119.9° | 119.8° |
| C19 | C18 | H6 | 119.9° | 119.5° |
| C18 | C19 | H7 | 120.0° | 120.1° |
| C46 | C21 | C20 | 120.2° | 119.4° |
| C21 | C46 | C45 | 119.6° | 119.7° |
| C21 | C46 | H8 | 120.2° | 120.2° |
| C21 | C20 | C19 | 120.0° | 119.4° |
| C21 | C20 | C43 | 120.1° | 119.3° |
| C46 | C45 | C44 | 120.3° | 121.0° |
| C45 | C46 | H8 | 120.2° | 120.1° |
| C46 | C45 | H9 | 119.9° | 119.5° |
| C19 | C20 | C43 | 119.9° | 121.3° |
| C20 | C19 | H7 | 120.0° | 120.1° |
| C20 | C43 | C44 | 119.7° | 119.7° |
| C20 | C43 | H11 | 120.2° | 120.2° |
| C45 | C44 | C43 | 120.1° | 121.0° |
| C44 | C45 | H9 | 119.8° | 119.5° |
| C45 | C44 | H10 | 119.9° | 119.5° |
| C43 | C44 | H10 | 120.0° | 119.5° |
| C44 | C43 | H11 | 120.2° | 120.1° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | N3 | 95.5° | 59.7° |
| C15 | C14 | C13 | O3 | 119.7° | 120.0° |
| C15 | C14 | C13 | H1 | 119.7° | 120.0° |
| C15 | C14 | O3 | H1 | 120.0° | 120.0° |
| C15 | C14 | C13 | O2 | 85.2° | 120.1° |
| C15 | C14 | O3 | C16 | 160.4° | 84.6° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H4 | 120.0° | 120.0° |
| C14 | C15 | H3 | H4 | 120.0° | 120.1° |
| C11 | C12 | C7 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C12 | C7 | O1 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | N3 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C7 | O1 | C8 | 179.9° | 179.9° |
| C12 | C7 | O1 | C1 | 179.4° | 180.0° |
| C12 | C7 | C8 | C9 | 0.6° | 0.2° |
| C12 | C7 | C8 | N1 | 179.6° | 180.0° |
| C7 | C12 | C11 | H13 | 179.9° | 180.0° |
| C11 | C10 | N3 | C9 | 179.6° | 179.7° |
| C11 | C10 | N3 | C13 | 173.9° | 36.1° |
| C11 | C10 | C9 | C8 | 0.7° | 0.5° |
| C11 | C10 | N3 | H12 | 6.1° | 143.9° |
| C10 | C11 | C12 | H14 | 179.9° | 179.9° |
| C11 | C10 | C9 | H15 | 179.3° | 179.7° |
| O1 | C7 | C8 | C9 | 179.5° | 179.8° |
| O1 | C7 | C8 | N1 | 0.3° | 0.1° |
| C7 | O1 | C1 | C2 | 180.0° | 180.0° |
| C7 | O1 | C1 | N1 | 0.5° | 0.0° |
| O1 | C7 | C12 | H14 | 0.1° | 0.1° |
| C8 | C7 | O1 | C1 | 0.5° | 0.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.5° |
| C7 | C8 | C9 | N1 | 179.7° | 179.8° |
| C7 | C8 | N1 | C1 | 0.1° | 0.1° |
| C8 | C7 | C12 | H14 | 179.8° | 180.0° |
| C7 | C8 | C9 | H15 | 179.2° | 179.8° |
| O1 | C1 | C2 | C6 | 0.8° | 179.8° |
| O1 | C1 | N1 | C8 | 0.4° | 0.1° |
| O1 | C1 | C2 | N1 | 179.4° | 179.9° |
| O1 | C1 | C2 | C3 | 178.6° | 0.1° |
| C10 | N3 | C13 | H12 | 180.0° | 180.0° |
| C10 | N3 | C13 | C14 | 179.3° | 175.2° |
| N3 | C10 | C9 | C8 | 179.8° | 179.8° |
| C10 | N3 | C13 | O2 | 0.0° | 4.7° |
| N3 | C10 | C11 | H13 | 0.1° | 0.0° |
| N3 | C10 | C9 | H15 | 0.2° | 0.0° |
| C13 | N3 | C10 | C9 | 5.7° | 144.2° |
| N3 | C13 | C14 | O2 | 179.3° | 179.8° |
| N3 | C13 | C14 | O3 | 144.8° | 179.7° |
| N3 | C13 | C14 | H1 | 24.3° | 60.2° |
| C10 | C9 | C8 | H15 | 180.0° | 179.7° |
| C10 | C9 | C8 | N1 | 179.4° | 179.8° |
| C9 | C10 | N3 | H12 | 174.3° | 35.8° |
| C9 | C10 | C11 | H13 | 179.7° | 179.7° |
| C13 | C14 | O3 | H1 | 119.9° | 120.0° |
| C13 | C14 | O3 | C16 | 79.5° | 155.4° |
| C13 | C14 | C15 | H2 | 180.0° | 60.0° |
| C13 | C14 | C15 | H3 | 60.0° | 60.0° |
| C13 | C14 | C15 | H4 | 60.0° | 180.0° |
| C14 | C13 | N3 | H12 | 0.7° | 4.8° |
| O3 | C14 | C13 | O2 | 34.5° | 0.1° |
| C14 | O3 | C16 | C17 | 15.5° | 5.2° |
| C14 | O3 | C16 | C21 | 163.4° | 174.6° |
| O3 | C14 | C15 | H2 | 60.7° | 60.0° |
| O3 | C14 | C15 | H3 | 59.4° | 180.0° |
| O3 | C14 | C15 | H4 | 179.3° | 59.9° |
| C5 | C6 | C2 | H19 | 180.0° | 179.5° |
| C5 | C6 | C2 | C1 | 179.6° | 179.7° |
| C6 | C5 | N2 | H18 | 180.0° | 179.7° |
| C5 | C6 | C2 | C3 | 0.9° | 0.6° |
| C6 | C5 | N2 | C4 | 0.6° | 0.3° |
| C6 | C2 | C1 | C3 | 179.5° | 179.7° |
| C6 | C2 | C1 | N1 | 179.8° | 0.3° |
| C2 | C6 | C5 | N2 | 0.9° | 0.6° |
| C6 | C2 | C3 | C4 | 0.6° | 0.3° |
| C6 | C2 | C3 | H16 | 179.3° | 179.7° |
| C2 | C6 | C5 | H18 | 179.2° | 179.7° |
| C9 | C8 | N1 | C1 | 179.8° | 179.7° |
| C8 | N1 | C1 | C2 | 179.8° | 180.0° |
| N1 | C8 | C9 | H15 | 0.5° | 0.0° |
| O2 | C13 | C14 | H1 | 155.1° | 120.0° |
| O2 | C13 | N3 | H12 | 180.0° | 175.4° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C3 | H16 | 0.2° | 0.0° |
| C1 | C2 | C6 | H19 | 0.4° | 0.3° |
| N1 | C1 | C2 | C3 | 0.7° | 180.0° |
| C5 | N2 | C4 | C3 | 0.3° | 0.0° |
| C5 | N2 | C4 | H17 | 179.7° | 180.0° |
| N2 | C5 | C6 | H19 | 179.2° | 180.0° |
| C2 | C3 | C4 | N2 | 0.3° | 0.0° |
| C2 | C3 | C4 | H16 | 180.0° | 179.9° |
| C2 | C3 | C4 | H17 | 179.7° | 180.0° |
| C3 | C2 | C6 | H19 | 179.1° | 180.0° |
| N2 | C4 | C3 | H17 | 180.0° | 180.0° |
| N2 | C4 | C3 | H16 | 179.6° | 180.0° |
| C4 | N2 | C5 | H18 | 179.5° | 180.0° |
| O3 | C16 | C17 | C21 | 178.9° | 179.8° |
| O3 | C16 | C17 | C18 | 179.0° | 179.9° |
| O3 | C16 | C21 | C46 | 1.1° | 0.0° |
| O3 | C16 | C21 | C20 | 179.1° | 179.7° |
| C16 | O3 | C14 | H1 | 40.4° | 35.4° |
| O3 | C16 | C17 | H5 | 1.0° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C21 | C46 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.3° | 0.5° |
| C16 | C17 | C18 | H6 | 179.8° | 180.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.3° |
| C17 | C18 | C19 | H6 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.1° |
| C17 | C18 | C19 | H7 | 179.6° | 180.0° |
| C16 | C21 | C46 | C20 | 179.8° | 179.8° |
| C16 | C21 | C46 | C45 | 179.7° | 179.9° |
| C16 | C21 | C20 | C19 | 0.4° | 0.5° |
| C16 | C21 | C20 | C43 | 179.6° | 179.7° |
| C21 | C16 | C17 | H5 | 179.9° | 179.8° |
| C16 | C21 | C46 | H8 | 0.3° | 0.1° |
| C18 | C19 | C20 | C21 | 0.5° | 0.3° |
| C18 | C19 | C20 | H7 | 180.0° | 179.9° |
| C18 | C19 | C20 | C43 | 179.5° | 179.5° |
| C19 | C18 | C17 | H5 | 179.8° | 180.0° |
| C21 | C46 | C45 | H8 | 180.0° | 179.8° |
| C46 | C21 | C20 | C19 | 179.8° | 179.7° |
| C46 | C21 | C20 | C43 | 0.2° | 0.5° |
| C21 | C46 | C45 | C44 | 0.0° | 0.1° |
| C21 | C46 | C45 | H9 | 180.0° | 180.0° |
| C20 | C21 | C46 | C45 | 0.0° | 0.3° |
| C21 | C20 | C19 | C43 | 180.0° | 179.2° |
| C21 | C20 | C43 | C44 | 0.3° | 0.5° |
| C21 | C20 | C19 | H7 | 179.5° | 179.8° |
| C20 | C21 | C46 | H8 | 180.0° | 179.8° |
| C21 | C20 | C43 | H11 | 179.6° | 179.7° |
| C46 | C45 | C44 | H9 | 180.0° | 179.9° |
| C46 | C45 | C44 | C43 | 0.2° | 0.1° |
| C46 | C45 | C44 | H10 | 179.8° | 180.0° |
| C19 | C20 | C43 | C44 | 179.6° | 179.7° |
| C20 | C19 | C18 | H6 | 179.6° | 180.0° |
| C19 | C20 | C43 | H11 | 0.4° | 0.5° |
| C20 | C43 | C44 | C45 | 0.4° | 0.3° |
| C20 | C43 | C44 | H11 | 180.0° | 179.8° |
| C43 | C20 | C19 | H7 | 0.5° | 0.6° |
| C20 | C43 | C44 | H10 | 179.6° | 179.8° |
| C45 | C44 | C43 | H10 | 180.0° | 179.9° |
| C44 | C45 | C46 | H8 | 180.0° | 179.9° |
| C45 | C44 | C43 | H11 | 179.6° | 179.9° |
| C43 | C44 | C45 | H9 | 179.8° | 180.0° |
| H1 | C14 | C15 | H2 | 60.1° | 179.9° |
| H1 | C14 | C15 | H3 | 179.8° | 60.0° |
| H1 | C14 | C15 | H4 | 59.9° | 60.1° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C18 | H6 | 0.2° | 0.1° |
| H6 | C18 | C19 | H7 | 0.4° | 0.1° |
| H8 | C46 | C45 | H9 | 0.0° | 0.1° |
| H9 | C45 | C44 | H10 | 0.2° | 0.0° |
| H10 | C44 | C43 | H11 | 0.4° | 0.0° |
| H13 | C11 | C12 | H14 | 0.1° | 0.1° |
| H16 | C3 | C4 | H17 | 0.3° | 0.0° |
| H18 | C5 | C6 | H19 | 0.8° | 0.2° |
