QXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C22 | N19 | sing | 1.47Å | 1.48Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N19 | C18 | sing | 1.47Å | 1.47Å | |
| C21 | N16 | sing | 1.47Å | 1.48Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C6 | C1 | sing | 1.51Å | 1.51Å | |
| C6 | O24 | doub | 1.21Å | 1.22Å | |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C1 | C4 | sing | 1.53Å | 1.53Å | |
| O25 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| N16 | C17 | sing | 1.47Å | 1.48Å | |
| N16 | C15 | sing | 1.47Å | 1.48Å | |
| N8 | C9 | sing | 1.40Å | 1.38Å | |
| C9 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 114.8° | 109.5° |
| C3 | C2 | H1 | 108.1° | 109.4° |
| C3 | C2 | H2 | 108.2° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.4° | 109.4° |
| C2 | C3 | H5 | 109.4° | 109.4° |
| C22 | N19 | C20 | 110.8° | 111.0° |
| C22 | N19 | C18 | 111.1° | 111.0° |
| N19 | C22 | H29 | 109.5° | 109.5° |
| N19 | C22 | H30 | 109.4° | 109.4° |
| N19 | C22 | H31 | 109.5° | 109.5° |
| N19 | C20 | C21 | 109.7° | 109.3° |
| C20 | N19 | C18 | 108.3° | 110.9° |
| N19 | C20 | H25 | 109.4° | 109.4° |
| N19 | C20 | H26 | 109.4° | 109.5° |
| C20 | C21 | N16 | 111.5° | 109.4° |
| C21 | C20 | H25 | 109.4° | 109.5° |
| C21 | C20 | H26 | 109.4° | 109.5° |
| C20 | C21 | H27 | 109.0° | 109.5° |
| C20 | C21 | H28 | 109.0° | 109.5° |
| C2 | C1 | C6 | 111.0° | 109.5° |
| C2 | C1 | C7 | 110.8° | 109.5° |
| C2 | C1 | C4 | 111.0° | 109.5° |
| C1 | C2 | H1 | 108.1° | 109.5° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| N19 | C18 | C17 | 110.2° | 109.3° |
| N19 | C18 | H22 | 109.3° | 109.5° |
| N19 | C18 | H23 | 109.3° | 109.5° |
| C21 | N16 | C17 | 111.7° | 110.8° |
| C21 | N16 | C15 | 109.9° | 111.0° |
| N16 | C21 | H27 | 109.0° | 109.4° |
| N16 | C21 | H28 | 108.9° | 109.5° |
| C18 | C17 | N16 | 112.9° | 109.4° |
| C18 | C17 | H20 | 108.6° | 109.5° |
| C18 | C17 | H21 | 108.6° | 109.5° |
| C17 | C18 | H22 | 109.3° | 109.5° |
| C17 | C18 | H23 | 109.3° | 109.5° |
| C1 | C6 | O24 | 119.8° | 120.0° |
| C6 | C1 | C7 | 109.7° | 109.5° |
| C6 | C1 | C4 | 106.2° | 109.5° |
| C1 | C6 | H11 | 120.1° | 120.0° |
| O24 | C6 | H11 | 120.1° | 120.0° |
| C7 | C1 | C4 | 108.0° | 109.5° |
| C1 | C7 | O25 | 118.1° | 120.0° |
| C1 | C7 | N8 | 118.8° | 120.0° |
| C1 | C4 | C5 | 114.4° | 109.5° |
| C1 | C4 | H6 | 108.3° | 109.5° |
| C1 | C4 | H7 | 108.2° | 109.5° |
| O25 | C7 | N8 | 123.1° | 120.0° |
| C7 | N8 | C9 | 125.9° | 120.0° |
| C7 | N8 | H12 | 117.0° | 120.0° |
| C17 | N16 | C15 | 107.9° | 111.0° |
| N16 | C17 | H20 | 108.6° | 109.5° |
| N16 | C17 | H21 | 108.6° | 109.5° |
| N16 | C15 | C13 | 114.4° | 109.5° |
| N16 | C15 | H17 | 108.2° | 109.5° |
| N16 | C15 | H18 | 108.2° | 109.5° |
| N8 | C9 | C14 | 125.5° | 120.1° |
| N8 | C9 | C10 | 116.6° | 120.0° |
| C9 | N8 | H12 | 117.1° | 120.1° |
| C14 | C9 | C10 | 117.8° | 119.9° |
| C9 | C14 | C13 | 121.0° | 120.0° |
| C9 | C14 | H16 | 119.5° | 120.0° |
| C9 | C10 | C11 | 121.2° | 119.9° |
| C9 | C10 | H13 | 119.4° | 120.0° |
| C5 | C4 | H6 | 108.2° | 109.4° |
| C5 | C4 | H7 | 108.2° | 109.4° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| C14 | C13 | C15 | 120.8° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C13 | C14 | H16 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H13 | 119.4° | 120.1° |
| C10 | C11 | H14 | 119.9° | 119.9° |
| C15 | C13 | C12 | 119.2° | 119.9° |
| C13 | C15 | H17 | 108.2° | 109.4° |
| C13 | C15 | H18 | 108.2° | 109.5° |
| C13 | C12 | C11 | 119.7° | 120.1° |
| C13 | C12 | H15 | 120.1° | 120.0° |
| C12 | C11 | H14 | 119.9° | 120.0° |
| C11 | C12 | H15 | 120.1° | 119.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.4° | 109.5° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.4° |
| H29 | C22 | H31 | 109.4° | 109.4° |
| H30 | C22 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H1 | 120.8° | 120.0° |
| C3 | C2 | C1 | H2 | 120.8° | 120.0° |
| C3 | C2 | C1 | C6 | 69.7° | 60.0° |
| C3 | C2 | C1 | C7 | 52.4° | 180.0° |
| C3 | C2 | C1 | C4 | 172.4° | 60.0° |
| C3 | C2 | H1 | H2 | 117.6° | 119.9° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 119.9° |
| C22 | N19 | C20 | C18 | 122.1° | 123.8° |
| C22 | N19 | C20 | C21 | 174.4° | 176.8° |
| C22 | N19 | C18 | C17 | 177.0° | 176.8° |
| C22 | N19 | C18 | H22 | 62.9° | 56.8° |
| C22 | N19 | C18 | H23 | 56.8° | 63.2° |
| C22 | N19 | C20 | H25 | 54.4° | 56.9° |
| C22 | N19 | C20 | H26 | 65.5° | 63.2° |
| N19 | C22 | H29 | H30 | 120.0° | 119.9° |
| N19 | C22 | H29 | H31 | 120.0° | 120.1° |
| N19 | C22 | H30 | H31 | 120.0° | 120.1° |
| N19 | C20 | C21 | H25 | 120.0° | 119.9° |
| N19 | C20 | C21 | H26 | 120.0° | 120.0° |
| N19 | C20 | C21 | N16 | 58.8° | 58.5° |
| C20 | N19 | C18 | C17 | 61.2° | 59.4° |
| C20 | N19 | C18 | H22 | 59.0° | 179.3° |
| C20 | N19 | C18 | H23 | 178.7° | 60.6° |
| N19 | C20 | H25 | H26 | 119.9° | 120.1° |
| N19 | C20 | C21 | H27 | 61.5° | 178.4° |
| N19 | C20 | C21 | H28 | 179.1° | 61.5° |
| C20 | N19 | C22 | H29 | 180.0° | 63.8° |
| C20 | N19 | C22 | H30 | 60.0° | 56.2° |
| C20 | N19 | C22 | H31 | 60.0° | 176.2° |
| C21 | C20 | N19 | C18 | 63.5° | 59.4° |
| C20 | C21 | N16 | H27 | 120.3° | 119.9° |
| C20 | C21 | N16 | H28 | 120.3° | 120.0° |
| C20 | C21 | N16 | C17 | 50.9° | 59.4° |
| C20 | C21 | N16 | C15 | 170.6° | 176.8° |
| C21 | C20 | H25 | H26 | 119.9° | 120.1° |
| C20 | C21 | H27 | H28 | 119.1° | 120.1° |
| C2 | C1 | C6 | C7 | 122.8° | 120.0° |
| C2 | C1 | C6 | C4 | 120.7° | 120.0° |
| C2 | C1 | C6 | O24 | 168.1° | 120.0° |
| C2 | C1 | C7 | C4 | 121.7° | 120.0° |
| C2 | C1 | C7 | O25 | 117.9° | 0.0° |
| C2 | C1 | C7 | N8 | 63.0° | 180.0° |
| C2 | C1 | C4 | C5 | 71.9° | 60.0° |
| C1 | C2 | H1 | H2 | 117.6° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 60.0° | 59.9° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | C4 | H6 | 48.9° | 60.0° |
| C2 | C1 | C4 | H7 | 167.4° | 180.0° |
| C2 | C1 | C6 | H11 | 11.9° | 60.0° |
| N19 | C18 | C17 | H22 | 120.1° | 119.9° |
| N19 | C18 | C17 | H23 | 120.1° | 120.0° |
| N19 | C18 | C17 | N16 | 54.6° | 58.5° |
| N19 | C18 | C17 | H20 | 175.1° | 61.6° |
| N19 | C18 | C17 | H21 | 65.9° | 178.4° |
| N19 | C18 | H22 | H23 | 119.7° | 120.1° |
| C18 | N19 | C20 | H25 | 176.5° | 179.3° |
| C18 | N19 | C20 | H26 | 56.6° | 60.6° |
| C18 | N19 | C22 | H29 | 59.6° | 60.0° |
| C18 | N19 | C22 | H30 | 60.5° | 179.9° |
| C18 | N19 | C22 | H31 | 179.5° | 60.0° |
| C21 | N16 | C17 | C18 | 49.1° | 59.4° |
| C21 | N16 | C17 | C15 | 120.9° | 123.9° |
| C21 | N16 | C15 | C13 | 77.7° | 66.2° |
| C21 | N16 | C15 | H17 | 161.6° | 53.7° |
| C21 | N16 | C15 | H18 | 43.0° | 173.8° |
| C21 | N16 | C17 | H20 | 169.6° | 60.7° |
| C21 | N16 | C17 | H21 | 71.3° | 179.3° |
| N16 | C21 | C20 | H25 | 178.8° | 178.4° |
| N16 | C21 | C20 | H26 | 61.3° | 61.5° |
| N16 | C21 | H27 | H28 | 119.1° | 120.0° |
| C18 | C17 | N16 | H20 | 120.5° | 120.0° |
| C18 | C17 | N16 | H21 | 120.5° | 119.9° |
| C18 | C17 | N16 | C15 | 170.0° | 176.8° |
| C18 | C17 | H20 | H21 | 118.4° | 120.1° |
| C17 | C18 | H22 | H23 | 119.7° | 120.1° |
| C1 | C6 | O24 | H11 | 180.0° | 180.0° |
| C6 | C1 | C7 | C4 | 115.4° | 120.0° |
| C6 | C1 | C7 | O25 | 5.0° | 120.1° |
| C6 | C1 | C7 | N8 | 174.1° | 60.0° |
| C6 | C1 | C4 | C5 | 48.9° | 180.0° |
| C6 | C1 | C2 | H1 | 51.1° | 180.0° |
| C6 | C1 | C2 | H2 | 169.5° | 60.0° |
| C6 | C1 | C4 | H6 | 169.6° | 60.0° |
| C6 | C1 | C4 | H7 | 71.9° | 60.0° |
| O24 | C6 | C1 | C7 | 45.2° | 0.0° |
| O24 | C6 | C1 | C4 | 71.2° | 120.0° |
| C1 | C7 | O25 | N8 | 179.1° | 179.9° |
| C1 | C7 | N8 | C9 | 177.5° | 174.7° |
| C7 | C1 | C4 | C5 | 166.5° | 60.0° |
| C7 | C1 | C2 | H1 | 173.2° | 60.0° |
| C7 | C1 | C2 | H2 | 68.4° | 60.0° |
| C7 | C1 | C4 | H6 | 72.8° | 180.0° |
| C7 | C1 | C4 | H7 | 45.8° | 60.0° |
| C7 | C1 | C6 | H11 | 134.7° | 180.0° |
| C1 | C7 | N8 | H12 | 2.6° | 5.2° |
| C4 | C1 | C7 | O25 | 120.4° | 119.9° |
| C4 | C1 | C7 | N8 | 58.7° | 60.0° |
| C1 | C4 | C5 | H6 | 120.7° | 120.1° |
| C1 | C4 | C5 | H7 | 120.7° | 120.0° |
| C4 | C1 | C2 | H1 | 66.8° | 60.0° |
| C4 | C1 | C2 | H2 | 51.6° | 180.0° |
| C1 | C4 | H6 | H7 | 117.8° | 120.0° |
| C1 | C4 | C5 | H8 | 180.0° | 180.0° |
| C1 | C4 | C5 | H9 | 60.0° | 60.0° |
| C1 | C4 | C5 | H10 | 60.0° | 60.0° |
| C4 | C1 | C6 | H11 | 108.8° | 60.0° |
| O25 | C7 | N8 | C9 | 1.6° | 5.4° |
| O25 | C7 | N8 | H12 | 178.4° | 174.7° |
| C7 | N8 | C9 | H12 | 180.0° | 179.9° |
| C7 | N8 | C9 | C14 | 3.6° | 33.2° |
| C7 | N8 | C9 | C10 | 174.9° | 147.0° |
| C17 | N16 | C15 | C13 | 160.3° | 170.1° |
| C17 | N16 | C15 | H17 | 39.6° | 70.0° |
| C17 | N16 | C15 | H18 | 79.0° | 50.0° |
| N16 | C17 | H20 | H21 | 118.5° | 120.0° |
| N16 | C17 | C18 | H22 | 65.5° | 178.4° |
| N16 | C17 | C18 | H23 | 174.7° | 61.5° |
| C17 | N16 | C21 | H27 | 69.4° | 179.3° |
| C17 | N16 | C21 | H28 | 171.2° | 60.6° |
| N16 | C15 | C13 | C14 | 91.3° | 89.7° |
| N16 | C15 | C13 | H17 | 120.7° | 120.0° |
| N16 | C15 | C13 | H18 | 120.7° | 120.1° |
| N16 | C15 | C13 | C12 | 90.4° | 90.0° |
| N16 | C15 | H17 | H18 | 117.7° | 120.1° |
| C15 | N16 | C17 | H20 | 69.5° | 63.2° |
| C15 | N16 | C17 | H21 | 49.5° | 56.8° |
| C15 | N16 | C21 | H27 | 50.3° | 56.9° |
| C15 | N16 | C21 | H28 | 69.1° | 63.2° |
| N8 | C9 | C14 | C10 | 178.5° | 179.7° |
| N8 | C9 | C14 | C13 | 178.1° | 179.7° |
| N8 | C9 | C10 | C11 | 178.6° | 180.0° |
| N8 | C9 | C10 | H13 | 1.4° | 0.1° |
| N8 | C9 | C14 | H16 | 1.9° | 0.0° |
| C9 | C14 | C13 | H16 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C14 | C13 | C15 | 179.2° | 179.7° |
| C9 | C14 | C13 | C12 | 0.9° | 0.6° |
| C14 | C9 | N8 | H12 | 176.4° | 146.7° |
| C14 | C9 | C10 | H13 | 180.0° | 179.8° |
| C10 | C9 | C14 | C13 | 0.4° | 0.6° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | N8 | H12 | 5.1° | 33.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C10 | C9 | C14 | H16 | 179.6° | 179.7° |
| C5 | C4 | H6 | H7 | 117.7° | 119.9° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H10 | 120.0° | 120.0° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C14 | C13 | C15 | C12 | 178.4° | 179.7° |
| C14 | C13 | C12 | C11 | 0.9° | 0.3° |
| C14 | C13 | C12 | H15 | 179.1° | 179.7° |
| C14 | C13 | C15 | H17 | 148.0° | 30.3° |
| C14 | C13 | C15 | H18 | 29.4° | 150.3° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | H15 | 179.5° | 180.0° |
| C15 | C13 | C12 | C11 | 179.3° | 180.0° |
| C15 | C13 | C12 | H15 | 0.7° | 0.0° |
| C15 | C13 | C14 | H16 | 0.8° | 0.0° |
| C13 | C15 | H17 | H18 | 117.7° | 119.9° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | H14 | 179.5° | 180.0° |
| C12 | C13 | C14 | H16 | 179.2° | 179.7° |
| C12 | C13 | C15 | H17 | 30.4° | 150.0° |
| C12 | C13 | C15 | H18 | 148.9° | 30.1° |
| C12 | C11 | C10 | H13 | 179.9° | 179.9° |
| H1 | C2 | C3 | H3 | 59.2° | 59.9° |
| H1 | C2 | C3 | H4 | 60.8° | 180.0° |
| H1 | C2 | C3 | H5 | 179.2° | 60.1° |
| H2 | C2 | C3 | H3 | 59.2° | 60.0° |
| H2 | C2 | C3 | H4 | 179.2° | 60.0° |
| H2 | C2 | C3 | H5 | 60.8° | 179.9° |
| H3 | C3 | H4 | H5 | 120.0° | 120.0° |
| H6 | C4 | C5 | H8 | 59.3° | 60.0° |
| H6 | C4 | C5 | H9 | 179.2° | 180.0° |
| H6 | C4 | C5 | H10 | 60.8° | 60.1° |
| H7 | C4 | C5 | H8 | 59.2° | 60.0° |
| H7 | C4 | C5 | H9 | 60.7° | 60.0° |
| H7 | C4 | C5 | H10 | 179.3° | 180.0° |
| H8 | C5 | H9 | H10 | 120.0° | 120.0° |
| H13 | C10 | C11 | H14 | 0.1° | 0.0° |
| H14 | C11 | C12 | H15 | 0.5° | 0.1° |
| H20 | C17 | C18 | H22 | 55.0° | 58.4° |
| H20 | C17 | C18 | H23 | 64.7° | 178.5° |
| H21 | C17 | C18 | H22 | 174.0° | 61.7° |
| H21 | C17 | C18 | H23 | 54.2° | 58.4° |
| H25 | C20 | C21 | H27 | 58.5° | 61.7° |
| H25 | C20 | C21 | H28 | 60.9° | 58.3° |
| H26 | C20 | C21 | H27 | 178.4° | 58.4° |
| H26 | C20 | C21 | H28 | 59.0° | 178.5° |
| H29 | C22 | H30 | H31 | 119.9° | 120.0° |
