QDN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C9 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C3 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | N | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C4 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| N | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N1 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.31Å | 1.32Å | |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C17 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H23 | 109.5° | 109.5° |
| O | C | H24 | 109.5° | 109.5° |
| O | C | H25 | 109.5° | 109.5° |
| O | C1 | C9 | 115.1° | 119.6° |
| O | C1 | C2 | 124.0° | 119.6° |
| C1 | C9 | C8 | 120.4° | 121.0° |
| C9 | C1 | C2 | 120.9° | 120.8° |
| C1 | C9 | H22 | 119.8° | 119.5° |
| C9 | C8 | C7 | 120.8° | 119.8° |
| C9 | C8 | H21 | 119.6° | 120.1° |
| C8 | C9 | H22 | 119.8° | 119.5° |
| C1 | C2 | C3 | 120.2° | 119.5° |
| C1 | C2 | H20 | 119.9° | 120.2° |
| C8 | C7 | C3 | 118.7° | 119.2° |
| C8 | C7 | N | 118.5° | 121.0° |
| C7 | C8 | H21 | 119.6° | 120.1° |
| C2 | C3 | C7 | 118.8° | 119.7° |
| C2 | C3 | C4 | 123.9° | 121.3° |
| C3 | C2 | H20 | 119.9° | 120.2° |
| O1 | C10 | C4 | 110.7° | 109.5° |
| O1 | C10 | C11 | 108.6° | 109.5° |
| C10 | O1 | H1 | 109.5° | 114.0° |
| O1 | C10 | H2 | 110.5° | 109.5° |
| C7 | C3 | C4 | 117.3° | 119.0° |
| C3 | C7 | N | 122.8° | 119.8° |
| C3 | C4 | C10 | 121.1° | 120.9° |
| C3 | C4 | C5 | 118.5° | 118.2° |
| C7 | N | C6 | 117.0° | 121.4° |
| C4 | C10 | C11 | 108.9° | 109.5° |
| C10 | C4 | C5 | 120.4° | 120.9° |
| C4 | C10 | H2 | 109.1° | 109.5° |
| C10 | C11 | N1 | 112.8° | 109.5° |
| C10 | C11 | C12 | 113.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H3 | 106.0° | 109.5° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H18 | 120.1° | 120.1° |
| N | C6 | C5 | 124.5° | 121.7° |
| N | C6 | H19 | 117.7° | 119.1° |
| C6 | C5 | H18 | 120.1° | 120.0° |
| C5 | C6 | H19 | 117.7° | 119.1° |
| N1 | C16 | C17 | 111.9° | 109.3° |
| C16 | N1 | C11 | 110.2° | 111.0° |
| C16 | N1 | C15 | 107.6° | 111.0° |
| N1 | C16 | H9 | 108.8° | 109.6° |
| N1 | C16 | H10 | 108.9° | 109.5° |
| C16 | C17 | C18 | 112.4° | 109.5° |
| C16 | C17 | C13 | 107.0° | 108.8° |
| C17 | C16 | H9 | 108.9° | 109.5° |
| C17 | C16 | H10 | 108.9° | 109.4° |
| C16 | C17 | H11 | 107.2° | 109.6° |
| C11 | N1 | C15 | 109.2° | 111.1° |
| N1 | C11 | C12 | 111.0° | 109.3° |
| N1 | C11 | H3 | 106.6° | 109.5° |
| N1 | C15 | C14 | 111.3° | 109.3° |
| N1 | C15 | H5 | 109.0° | 109.5° |
| N1 | C15 | H6 | 109.0° | 109.5° |
| C11 | C12 | C13 | 108.3° | 108.8° |
| C12 | C11 | H3 | 106.0° | 109.5° |
| C11 | C12 | H16 | 109.8° | 109.6° |
| C11 | C12 | H17 | 109.8° | 109.6° |
| C19 | C18 | C17 | 124.0° | 120.0° |
| C19 | C18 | H12 | 118.0° | 120.0° |
| C18 | C19 | H13 | 120.0° | 120.0° |
| C18 | C19 | H14 | 120.0° | 120.0° |
| C18 | C17 | C13 | 115.0° | 109.6° |
| C18 | C17 | H11 | 107.7° | 109.7° |
| C17 | C18 | H12 | 118.0° | 120.0° |
| C17 | C13 | C12 | 110.0° | 108.6° |
| C17 | C13 | C14 | 108.0° | 108.6° |
| C13 | C17 | H11 | 107.2° | 109.6° |
| C17 | C13 | H15 | 110.1° | 110.1° |
| C12 | C13 | C14 | 108.1° | 108.6° |
| C12 | C13 | H15 | 110.2° | 110.8° |
| C13 | C12 | H16 | 109.8° | 109.6° |
| C13 | C12 | H17 | 109.8° | 109.5° |
| C15 | C14 | C13 | 108.4° | 108.9° |
| C14 | C15 | H5 | 109.0° | 109.5° |
| C14 | C15 | H6 | 109.0° | 109.5° |
| C15 | C14 | H7 | 109.8° | 109.6° |
| C15 | C14 | H8 | 109.8° | 109.5° |
| C13 | C14 | H7 | 109.7° | 109.6° |
| C13 | C14 | H8 | 109.7° | 109.7° |
| C14 | C13 | H15 | 110.3° | 110.1° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H13 | C19 | H14 | 120.0° | 120.0° |
| H16 | C12 | H17 | 109.5° | 109.7° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.4° | 109.4° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C9 | 177.4° | 0.1° |
| C | O | C1 | C2 | 1.8° | 179.7° |
| O | C | H23 | H24 | 120.0° | 120.0° |
| O | C | H23 | H25 | 120.0° | 120.0° |
| O | C | H24 | H25 | 120.0° | 120.0° |
| O | C1 | C9 | C2 | 179.2° | 179.8° |
| O | C1 | C9 | C8 | 173.5° | 180.0° |
| O | C1 | C2 | C3 | 176.8° | 180.0° |
| O | C1 | C2 | H20 | 3.2° | 0.1° |
| O | C1 | C9 | H22 | 6.5° | 0.2° |
| C1 | O | C | H23 | 180.0° | 60.1° |
| C1 | O | C | H24 | 60.0° | 59.9° |
| C1 | O | C | H25 | 60.0° | 180.0° |
| C1 | C9 | C8 | H22 | 180.0° | 179.7° |
| C1 | C9 | C8 | C7 | 4.8° | 0.0° |
| C9 | C1 | C2 | C3 | 2.3° | 0.2° |
| C9 | C1 | C2 | H20 | 177.7° | 179.7° |
| C1 | C9 | C8 | H21 | 175.2° | 180.0° |
| C8 | C9 | C1 | C2 | 5.7° | 0.2° |
| C9 | C8 | C7 | H21 | 180.0° | 179.9° |
| C9 | C8 | C7 | C3 | 0.6° | 0.3° |
| C9 | C8 | C7 | N | 178.8° | 180.0° |
| C1 | C2 | C3 | H20 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 1.9° | 0.0° |
| C1 | C2 | C3 | C4 | 179.5° | 179.4° |
| C2 | C1 | C9 | H22 | 174.4° | 180.0° |
| C8 | C7 | C3 | C2 | 2.7° | 0.3° |
| C8 | C7 | C3 | N | 179.4° | 179.7° |
| C8 | C7 | C3 | C4 | 178.7° | 179.7° |
| C8 | C7 | N | C6 | 179.6° | 180.0° |
| C7 | C8 | C9 | H22 | 175.2° | 179.7° |
| C2 | C3 | C7 | C4 | 178.7° | 179.4° |
| C2 | C3 | C7 | N | 177.9° | 180.0° |
| C2 | C3 | C4 | C10 | 2.6° | 0.3° |
| C2 | C3 | C4 | C5 | 177.6° | 180.0° |
| O1 | C10 | C4 | C3 | 150.9° | 125.3° |
| O1 | C10 | C4 | C11 | 119.4° | 120.0° |
| O1 | C10 | C4 | H2 | 121.9° | 120.0° |
| O1 | C10 | C11 | H2 | 120.5° | 120.0° |
| O1 | C10 | C4 | C5 | 28.8° | 55.0° |
| O1 | C10 | C11 | N1 | 91.5° | 173.9° |
| O1 | C10 | C11 | C12 | 36.1° | 54.0° |
| O1 | C10 | C11 | H3 | 152.3° | 66.0° |
| C7 | C3 | C4 | C10 | 178.8° | 179.7° |
| C7 | C3 | C4 | C5 | 1.0° | 0.6° |
| C3 | C7 | N | C6 | 0.2° | 0.3° |
| C7 | C3 | C2 | H20 | 178.1° | 180.0° |
| C3 | C7 | C8 | H21 | 179.3° | 179.8° |
| C4 | C3 | C7 | N | 0.7° | 0.6° |
| C3 | C4 | C10 | C5 | 179.7° | 179.7° |
| C3 | C4 | C10 | C11 | 89.7° | 114.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C10 | H2 | 29.0° | 5.3° |
| C3 | C4 | C5 | H18 | 179.6° | 179.7° |
| C4 | C3 | C2 | H20 | 0.5° | 0.6° |
| C7 | N | C6 | C5 | 0.9° | 0.0° |
| C7 | N | C6 | H19 | 179.1° | 180.0° |
| N | C7 | C8 | H21 | 1.2° | 0.1° |
| C4 | C10 | C11 | H2 | 118.9° | 120.0° |
| C10 | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | C10 | C11 | N1 | 147.9° | 66.1° |
| C4 | C10 | C11 | C12 | 84.6° | 174.0° |
| C4 | C10 | O1 | H1 | 180.0° | 59.9° |
| C4 | C10 | C11 | H3 | 31.6° | 54.0° |
| C10 | C4 | C5 | H18 | 0.6° | 0.0° |
| C11 | C10 | C4 | C5 | 90.5° | 65.0° |
| C10 | C11 | N1 | C16 | 76.4° | 57.9° |
| C10 | C11 | N1 | C12 | 129.1° | 120.0° |
| C10 | C11 | N1 | H3 | 115.9° | 120.1° |
| C10 | C11 | N1 | C15 | 165.6° | 178.0° |
| C10 | C11 | C12 | H3 | 116.1° | 120.0° |
| C10 | C11 | C12 | C13 | 138.6° | 119.9° |
| C11 | C10 | O1 | H1 | 60.4° | 60.0° |
| C10 | C11 | C12 | H16 | 101.6° | 120.2° |
| C10 | C11 | C12 | H17 | 18.8° | 0.2° |
| C4 | C5 | C6 | N | 0.7° | 0.0° |
| C4 | C5 | C6 | H18 | 180.0° | 180.0° |
| C5 | C4 | C10 | H2 | 150.7° | 175.0° |
| C4 | C5 | C6 | H19 | 179.3° | 180.0° |
| N | C6 | C5 | H19 | 180.0° | 180.0° |
| N | C6 | C5 | H18 | 179.4° | 180.0° |
| N1 | C16 | C17 | H9 | 120.3° | 120.0° |
| N1 | C16 | C17 | H10 | 120.4° | 119.9° |
| C16 | N1 | C11 | C15 | 118.1° | 124.1° |
| C16 | N1 | C11 | C12 | 52.8° | 62.1° |
| N1 | C16 | C17 | C18 | 137.0° | 119.8° |
| N1 | C16 | C17 | C13 | 9.9° | 0.0° |
| C16 | N1 | C15 | C14 | 67.2° | 62.1° |
| C16 | N1 | C11 | H3 | 167.8° | 178.0° |
| C16 | N1 | C15 | H5 | 53.1° | 57.9° |
| C16 | N1 | C15 | H6 | 172.5° | 177.9° |
| N1 | C16 | H9 | H10 | 118.9° | 120.1° |
| N1 | C16 | C17 | H11 | 104.8° | 119.8° |
| C17 | C16 | N1 | C11 | 64.9° | 62.0° |
| C17 | C16 | N1 | C15 | 54.2° | 62.1° |
| C16 | C17 | C18 | C19 | 116.0° | 120.0° |
| C16 | C17 | C18 | C13 | 122.7° | 119.3° |
| C16 | C17 | C18 | H11 | 117.8° | 120.3° |
| C16 | C17 | C13 | H11 | 114.7° | 119.8° |
| C16 | C17 | C13 | C12 | 53.0° | 59.0° |
| C16 | C17 | C13 | C14 | 64.8° | 59.0° |
| C17 | C16 | H9 | H10 | 118.9° | 120.0° |
| C16 | C17 | C18 | H12 | 64.0° | 60.0° |
| C16 | C17 | C13 | H15 | 174.7° | 179.6° |
| N1 | C11 | C12 | H3 | 115.4° | 120.0° |
| N1 | C11 | C12 | C13 | 10.1° | 0.0° |
| C11 | N1 | C15 | C14 | 52.4° | 62.0° |
| N1 | C11 | C10 | H2 | 29.0° | 53.9° |
| C11 | N1 | C15 | H5 | 172.7° | 178.1° |
| C11 | N1 | C15 | H6 | 67.9° | 58.0° |
| C11 | N1 | C16 | H9 | 55.5° | 58.0° |
| C11 | N1 | C16 | H10 | 174.7° | 178.1° |
| N1 | C11 | C12 | H16 | 129.9° | 119.8° |
| N1 | C11 | C12 | H17 | 109.7° | 119.8° |
| C15 | N1 | C11 | C12 | 65.3° | 62.0° |
| N1 | C15 | C14 | H5 | 120.3° | 120.0° |
| N1 | C15 | C14 | H6 | 120.3° | 120.0° |
| N1 | C15 | C14 | C13 | 11.5° | 0.1° |
| C15 | N1 | C11 | H3 | 49.7° | 58.0° |
| N1 | C15 | H5 | H6 | 119.1° | 120.1° |
| N1 | C15 | C14 | H7 | 131.3° | 119.9° |
| N1 | C15 | C14 | H8 | 108.4° | 119.9° |
| C15 | N1 | C16 | H9 | 174.5° | 177.9° |
| C15 | N1 | C16 | H10 | 66.2° | 57.8° |
| C11 | C12 | C13 | C17 | 64.6° | 58.9° |
| C11 | C12 | C13 | H16 | 119.8° | 119.9° |
| C11 | C12 | C13 | H17 | 119.8° | 119.8° |
| C11 | C12 | C13 | C14 | 53.2° | 59.0° |
| C12 | C11 | C10 | H2 | 156.6° | 66.0° |
| C11 | C12 | C13 | H15 | 173.8° | 180.0° |
| C11 | C12 | H16 | H17 | 120.6° | 120.3° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | C13 | 121.3° | 120.7° |
| C19 | C18 | C17 | H11 | 1.9° | 0.3° |
| C18 | C19 | H13 | H14 | 180.0° | 180.0° |
| C18 | C17 | C13 | H11 | 119.7° | 120.4° |
| C18 | C17 | C13 | C12 | 72.6° | 60.8° |
| C18 | C17 | C13 | C14 | 169.6° | 178.7° |
| C18 | C17 | C16 | H9 | 16.7° | 0.3° |
| C18 | C17 | C16 | H10 | 102.6° | 120.3° |
| C17 | C18 | C19 | H13 | 180.0° | 0.0° |
| C17 | C18 | C19 | H14 | 0.0° | 180.0° |
| C18 | C17 | C13 | H15 | 49.1° | 60.7° |
| C17 | C13 | C12 | C14 | 117.8° | 117.9° |
| C17 | C13 | C12 | H15 | 121.6° | 121.1° |
| C17 | C13 | C14 | C15 | 53.2° | 58.9° |
| C17 | C13 | C14 | H15 | 120.4° | 120.6° |
| C17 | C13 | C14 | H7 | 66.6° | 60.9° |
| C17 | C13 | C14 | H8 | 173.0° | 178.8° |
| C13 | C17 | C16 | H9 | 110.4° | 120.0° |
| C13 | C17 | C16 | H10 | 130.3° | 119.9° |
| C13 | C17 | C18 | H12 | 58.7° | 59.3° |
| C17 | C13 | C12 | H16 | 175.6° | 178.8° |
| C17 | C13 | C12 | H17 | 55.2° | 60.8° |
| C12 | C13 | C14 | C15 | 65.8° | 59.0° |
| C12 | C13 | C14 | H15 | 120.6° | 121.4° |
| C13 | C12 | C11 | H3 | 105.3° | 120.0° |
| C12 | C13 | C14 | H7 | 174.4° | 178.8° |
| C12 | C13 | C14 | H8 | 54.0° | 60.9° |
| C12 | C13 | C17 | H11 | 167.7° | 178.8° |
| C13 | C12 | H16 | H17 | 120.6° | 120.3° |
| C15 | C14 | C13 | H7 | 119.8° | 119.8° |
| C15 | C14 | C13 | H8 | 119.8° | 119.9° |
| C14 | C15 | H5 | H6 | 119.2° | 120.1° |
| C15 | C14 | H7 | H8 | 120.5° | 120.2° |
| C15 | C14 | C13 | H15 | 173.6° | 179.6° |
| C13 | C14 | C15 | H5 | 108.8° | 119.9° |
| C13 | C14 | C15 | H6 | 131.8° | 120.0° |
| C13 | C14 | H7 | H8 | 120.5° | 120.4° |
| C14 | C13 | C17 | H11 | 49.9° | 60.9° |
| C14 | C13 | C12 | H16 | 66.6° | 60.9° |
| C14 | C13 | C12 | H17 | 173.0° | 178.8° |
| H1 | O1 | C10 | H2 | 59.0° | 180.0° |
| H2 | C10 | C11 | H3 | 87.3° | 174.0° |
| H3 | C11 | C12 | H16 | 14.5° | 0.2° |
| H3 | C11 | C12 | H17 | 134.9° | 120.2° |
| H5 | C15 | C14 | H7 | 11.0° | 0.1° |
| H5 | C15 | C14 | H8 | 131.4° | 120.1° |
| H6 | C15 | C14 | H7 | 108.4° | 120.1° |
| H6 | C15 | C14 | H8 | 11.9° | 0.0° |
| H7 | C14 | C13 | H15 | 53.8° | 59.8° |
| H8 | C14 | C13 | H15 | 66.6° | 60.6° |
| H9 | C16 | C17 | H11 | 134.8° | 120.1° |
| H10 | C16 | C17 | H11 | 15.6° | 0.1° |
| H11 | C17 | C18 | H12 | 178.1° | 179.7° |
| H11 | C17 | C13 | H15 | 70.6° | 59.7° |
| H12 | C18 | C19 | H13 | 0.0° | 180.0° |
| H12 | C18 | C19 | H14 | 180.0° | 0.0° |
| H15 | C13 | C12 | H16 | 54.0° | 60.1° |
| H15 | C13 | C12 | H17 | 66.4° | 60.2° |
| H18 | C5 | C6 | H19 | 0.7° | 0.0° |
| H21 | C8 | C9 | H22 | 4.8° | 0.2° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
