QN6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.48Å | 1.43Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | N04 | sing | 1.32Å | 1.38Å | Aromatic |
| C03 | C05 | sing | 1.48Å | 1.49Å | |
| C03 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C01 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C01 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C14 | sing | 1.53Å | 1.52Å | |
| C08 | C15 | sing | 1.53Å | 1.53Å | |
| N04 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C06 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C16 | C22 | sing | 1.51Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C05 | N23 | doub | 1.32Å | 1.34Å | Aromatic |
| N23 | N24 | sing | 1.28Å | 1.35Å | Aromatic |
| N24 | N25 | doub | 1.29Å | 1.33Å | Aromatic |
| C05 | N26 | sing | 1.36Å | 1.34Å | Aromatic |
| N25 | N26 | sing | 1.41Å | 1.35Å | Aromatic |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.09Å | 1.10Å | |
| C20 | H46 | sing | 1.09Å | 1.10Å | |
| C21 | H48 | sing | 1.09Å | 1.10Å | |
| C21 | H47 | sing | 1.09Å | 1.10Å | |
| C22 | H50 | sing | 1.09Å | 1.10Å | |
| C22 | H49 | sing | 1.09Å | 1.10Å | |
| C08 | H29 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| N26 | H51 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 122.3° | 120.0° |
| C01 | C02 | N04 | 115.9° | 119.9° |
| C02 | C01 | C09 | 118.7° | 120.2° |
| C02 | C01 | C13 | 121.7° | 120.1° |
| C03 | C02 | N04 | 121.8° | 120.1° |
| C02 | C03 | C05 | 117.3° | 120.8° |
| C02 | C03 | C06 | 119.2° | 118.4° |
| C02 | N04 | C16 | 119.0° | 122.5° |
| C05 | C03 | C06 | 123.5° | 120.8° |
| C03 | C05 | N23 | 124.1° | 126.5° |
| C03 | C05 | N26 | 123.5° | 126.5° |
| C03 | C06 | C07 | 119.2° | 120.5° |
| C03 | C06 | C17 | 118.3° | 119.0° |
| C06 | C07 | C08 | 114.5° | 109.5° |
| C07 | C06 | C17 | 122.5° | 120.5° |
| C06 | C07 | H27 | 108.2° | 109.5° |
| C06 | C07 | H28 | 108.2° | 109.5° |
| C07 | C08 | C14 | 112.4° | 109.5° |
| C07 | C08 | C15 | 107.3° | 109.4° |
| C08 | C07 | H27 | 108.2° | 109.5° |
| C08 | C07 | H28 | 108.2° | 109.4° |
| C07 | C08 | H29 | 108.7° | 109.5° |
| C01 | C09 | C10 | 120.0° | 119.9° |
| C09 | C01 | C13 | 119.5° | 119.7° |
| C01 | C09 | H30 | 120.0° | 120.1° |
| C09 | C10 | C11 | 120.8° | 120.1° |
| C09 | C10 | H31 | 119.6° | 119.9° |
| C10 | C09 | H30 | 120.0° | 120.0° |
| C10 | C11 | C12 | 118.9° | 120.3° |
| C11 | C10 | H31 | 119.6° | 119.9° |
| C10 | C11 | H32 | 120.5° | 119.9° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | H32 | 120.5° | 119.9° |
| C11 | C12 | H33 | 119.5° | 119.9° |
| C01 | C13 | C12 | 119.6° | 119.9° |
| C01 | C13 | H34 | 120.2° | 120.0° |
| C12 | C13 | H34 | 120.2° | 120.1° |
| C13 | C12 | H33 | 119.5° | 120.0° |
| C14 | C08 | C15 | 110.8° | 109.5° |
| C14 | C08 | H29 | 108.8° | 109.5° |
| C08 | C14 | H37 | 109.5° | 109.4° |
| C08 | C14 | H36 | 109.4° | 109.4° |
| C08 | C14 | H35 | 109.5° | 109.5° |
| C08 | C15 | H40 | 109.5° | 109.5° |
| C08 | C15 | H38 | 109.5° | 109.4° |
| C08 | C15 | H39 | 109.5° | 109.5° |
| C15 | C08 | H29 | 108.8° | 109.5° |
| N04 | C16 | C17 | 122.2° | 120.5° |
| N04 | C16 | C22 | 115.0° | 116.9° |
| C06 | C17 | C16 | 119.3° | 119.4° |
| C06 | C17 | C18 | 122.4° | 117.0° |
| C16 | C17 | C18 | 118.3° | 123.6° |
| C17 | C16 | C22 | 122.8° | 122.5° |
| C17 | C18 | C19 | 114.3° | 111.5° |
| C17 | C18 | H42 | 108.3° | 109.1° |
| C17 | C18 | H41 | 108.2° | 109.1° |
| C18 | C19 | C20 | 113.9° | 108.5° |
| C19 | C18 | H42 | 108.3° | 109.1° |
| C19 | C18 | H41 | 108.3° | 109.1° |
| C18 | C19 | H43 | 108.4° | 109.7° |
| C18 | C19 | H44 | 108.3° | 109.7° |
| C19 | C20 | C21 | 116.1° | 109.7° |
| C20 | C19 | H43 | 108.4° | 109.6° |
| C20 | C19 | H44 | 108.3° | 109.6° |
| C19 | C20 | H45 | 107.8° | 109.4° |
| C19 | C20 | H46 | 107.8° | 109.4° |
| C20 | C21 | C22 | 115.2° | 108.0° |
| C21 | C20 | H45 | 107.8° | 109.5° |
| C21 | C20 | H46 | 107.8° | 109.4° |
| C20 | C21 | H48 | 108.0° | 109.8° |
| C20 | C21 | H47 | 108.0° | 109.8° |
| C16 | C22 | C21 | 115.9° | 111.0° |
| C16 | C22 | H50 | 107.9° | 109.2° |
| C16 | C22 | H49 | 107.9° | 109.2° |
| C22 | C21 | H48 | 108.0° | 109.7° |
| C22 | C21 | H47 | 108.0° | 109.7° |
| C21 | C22 | H50 | 107.9° | 109.0° |
| C21 | C22 | H49 | 107.9° | 109.3° |
| C05 | N23 | N24 | 104.8° | 110.5° |
| N23 | C05 | N26 | 112.2° | 107.0° |
| N23 | N24 | N25 | 109.0° | 110.4° |
| N24 | N25 | N26 | 109.7° | 106.9° |
| C05 | N26 | N25 | 104.3° | 105.2° |
| C05 | N26 | H51 | 127.8° | 127.4° |
| N25 | N26 | H51 | 127.8° | 127.4° |
| H27 | C07 | H28 | 109.5° | 109.4° |
| H40 | C15 | H38 | 109.5° | 109.5° |
| H40 | C15 | H39 | 109.4° | 109.5° |
| H38 | C15 | H39 | 109.5° | 109.5° |
| H42 | C18 | H41 | 109.4° | 109.0° |
| H43 | C19 | H44 | 109.5° | 109.8° |
| H45 | C20 | H46 | 109.5° | 109.4° |
| H48 | C21 | H47 | 109.5° | 109.8° |
| H50 | C22 | H49 | 109.4° | 109.2° |
| H37 | C14 | H36 | 109.5° | 109.5° |
| H37 | C14 | H35 | 109.5° | 109.5° |
| H36 | C14 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 179.6° | 179.7° |
| C01 | C02 | C03 | C05 | 3.6° | 0.6° |
| C01 | C02 | C03 | C06 | 175.6° | 179.4° |
| C02 | C01 | C09 | C13 | 176.7° | 179.6° |
| C02 | C01 | C09 | C10 | 179.6° | 180.0° |
| C02 | C01 | C13 | C12 | 179.0° | 180.0° |
| C01 | C02 | N04 | C16 | 174.2° | 179.9° |
| C02 | C01 | C13 | H34 | 1.1° | 0.1° |
| C02 | C01 | C09 | H30 | 0.4° | 0.1° |
| C02 | C03 | C05 | C06 | 179.2° | 180.0° |
| C02 | C03 | C06 | C07 | 176.7° | 179.8° |
| C03 | C02 | C01 | C09 | 63.6° | 124.8° |
| C03 | C02 | C01 | C13 | 119.8° | 54.8° |
| C03 | C02 | N04 | C16 | 6.1° | 0.2° |
| C02 | C03 | C06 | C17 | 1.2° | 0.1° |
| C02 | C03 | C05 | N23 | 70.0° | 11.1° |
| C02 | C03 | C05 | N26 | 104.2° | 169.2° |
| N04 | C02 | C03 | C05 | 176.0° | 179.6° |
| N04 | C02 | C03 | C06 | 4.8° | 0.4° |
| N04 | C02 | C01 | C09 | 116.8° | 55.4° |
| N04 | C02 | C01 | C13 | 59.8° | 124.9° |
| C02 | N04 | C16 | C17 | 3.9° | 0.9° |
| C02 | N04 | C16 | C22 | 177.7° | 178.3° |
| C05 | C03 | C06 | C07 | 2.5° | 0.2° |
| C05 | C03 | C06 | C17 | 179.7° | 179.9° |
| C03 | C05 | N23 | N26 | 174.8° | 179.7° |
| C03 | C05 | N23 | N24 | 176.6° | 179.7° |
| C03 | C05 | N26 | N25 | 176.9° | 179.7° |
| C03 | C05 | N26 | H51 | 3.1° | 0.3° |
| C03 | C06 | C07 | C17 | 177.8° | 179.9° |
| C03 | C06 | C07 | C08 | 103.6° | 91.6° |
| C03 | C06 | C17 | C16 | 0.9° | 0.6° |
| C03 | C06 | C17 | C18 | 179.0° | 177.9° |
| C06 | C03 | C05 | N23 | 110.9° | 168.9° |
| C06 | C03 | C05 | N26 | 74.9° | 10.8° |
| C03 | C06 | C07 | H27 | 17.1° | 28.4° |
| C03 | C06 | C07 | H28 | 135.7° | 148.4° |
| C06 | C07 | C08 | H27 | 120.7° | 120.1° |
| C06 | C07 | C08 | H28 | 120.7° | 120.0° |
| C06 | C07 | C08 | C14 | 62.2° | 176.5° |
| C06 | C07 | C08 | C15 | 175.8° | 56.5° |
| C07 | C06 | C17 | C16 | 178.7° | 179.5° |
| C07 | C06 | C17 | C18 | 1.2° | 2.0° |
| C06 | C07 | H27 | H28 | 117.7° | 120.1° |
| C06 | C07 | C08 | H29 | 58.3° | 63.4° |
| C07 | C08 | C14 | C15 | 120.0° | 119.9° |
| C07 | C08 | C14 | H29 | 120.5° | 120.0° |
| C07 | C08 | C15 | H29 | 117.5° | 120.0° |
| C08 | C07 | C06 | C17 | 78.6° | 88.5° |
| C08 | C07 | H27 | H28 | 117.7° | 119.9° |
| C07 | C08 | C15 | H40 | 180.0° | 71.0° |
| C07 | C08 | C15 | H38 | 60.0° | 169.1° |
| C07 | C08 | C15 | H39 | 60.0° | 49.1° |
| C07 | C08 | C14 | H37 | 180.0° | 60.1° |
| C07 | C08 | C14 | H36 | 60.0° | 179.9° |
| C07 | C08 | C14 | H35 | 60.0° | 60.0° |
| C01 | C09 | C10 | H30 | 180.0° | 179.9° |
| C01 | C09 | C10 | C11 | 0.7° | 0.1° |
| C09 | C01 | C13 | C12 | 4.4° | 0.4° |
| C01 | C09 | C10 | H31 | 179.3° | 179.8° |
| C09 | C01 | C13 | H34 | 175.5° | 179.8° |
| C09 | C10 | C11 | H31 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | C09 | C01 | C13 | 2.9° | 0.4° |
| C09 | C10 | C11 | H32 | 180.0° | 179.8° |
| C10 | C11 | C12 | H32 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.2° |
| C11 | C10 | C09 | H30 | 179.3° | 180.0° |
| C10 | C11 | C12 | H33 | 178.4° | 180.0° |
| C11 | C12 | C13 | C01 | 3.8° | 0.1° |
| C11 | C12 | C13 | H33 | 180.0° | 179.9° |
| C12 | C11 | C10 | H31 | 180.0° | 180.0° |
| C11 | C12 | C13 | H34 | 176.2° | 180.0° |
| C01 | C13 | C12 | H34 | 180.0° | 179.9° |
| C13 | C01 | C09 | H30 | 177.1° | 179.7° |
| C01 | C13 | C12 | H33 | 176.2° | 179.8° |
| C13 | C12 | C11 | H32 | 178.4° | 179.8° |
| C14 | C08 | C15 | H29 | 119.5° | 120.0° |
| C14 | C08 | C07 | H27 | 58.5° | 56.4° |
| C14 | C08 | C07 | H28 | 177.1° | 63.5° |
| C14 | C08 | C15 | H40 | 57.0° | 49.0° |
| C14 | C08 | C15 | H38 | 63.0° | 70.9° |
| C14 | C08 | C15 | H39 | 177.0° | 169.1° |
| C08 | C14 | H37 | H36 | 120.0° | 120.0° |
| C08 | C14 | H37 | H35 | 120.0° | 120.0° |
| C08 | C14 | H36 | H35 | 120.0° | 120.0° |
| C15 | C08 | C07 | H27 | 63.4° | 63.5° |
| C15 | C08 | C07 | H28 | 55.1° | 176.6° |
| C08 | C15 | H40 | H38 | 120.0° | 119.9° |
| C08 | C15 | H40 | H39 | 120.0° | 120.0° |
| C08 | C15 | H38 | H39 | 120.0° | 120.0° |
| C15 | C08 | C14 | H37 | 60.0° | 180.0° |
| C15 | C08 | C14 | H36 | 180.0° | 60.0° |
| C15 | C08 | C14 | H35 | 60.0° | 60.0° |
| N04 | C16 | C17 | C06 | 0.5° | 1.1° |
| N04 | C16 | C17 | C22 | 178.3° | 179.1° |
| N04 | C16 | C17 | C18 | 179.7° | 177.3° |
| N04 | C16 | C22 | C21 | 114.9° | 129.8° |
| N04 | C16 | C22 | H50 | 124.1° | 9.6° |
| N04 | C16 | C22 | H49 | 6.0° | 109.7° |
| C06 | C17 | C16 | C18 | 179.9° | 178.4° |
| C06 | C17 | C18 | C19 | 114.0° | 151.4° |
| C06 | C17 | C16 | C22 | 178.7° | 178.0° |
| C17 | C06 | C07 | H27 | 160.6° | 151.5° |
| C17 | C06 | C07 | H28 | 42.1° | 31.5° |
| C06 | C17 | C18 | H42 | 6.7° | 30.9° |
| C06 | C17 | C18 | H41 | 125.2° | 88.1° |
| C16 | C17 | C18 | C19 | 66.1° | 30.1° |
| C17 | C16 | C22 | C21 | 63.5° | 51.1° |
| C16 | C17 | C18 | H42 | 173.2° | 150.6° |
| C16 | C17 | C18 | H41 | 54.6° | 90.3° |
| C17 | C16 | C22 | H50 | 57.5° | 171.2° |
| C17 | C16 | C22 | H49 | 175.6° | 69.5° |
| C17 | C18 | C19 | H42 | 120.7° | 120.5° |
| C17 | C18 | C19 | H41 | 120.7° | 120.5° |
| C17 | C18 | C19 | C20 | 81.0° | 91.4° |
| C18 | C17 | C16 | C22 | 1.4° | 3.6° |
| C17 | C18 | H42 | H41 | 117.8° | 119.0° |
| C17 | C18 | C19 | H43 | 39.7° | 28.2° |
| C17 | C18 | C19 | H44 | 158.4° | 148.8° |
| C18 | C19 | C20 | H43 | 120.7° | 119.7° |
| C18 | C19 | C20 | H44 | 120.6° | 119.8° |
| C18 | C19 | C20 | C21 | 61.1° | 60.8° |
| C19 | C18 | H42 | H41 | 117.8° | 119.0° |
| C18 | C19 | H43 | H44 | 118.0° | 120.6° |
| C18 | C19 | C20 | H45 | 177.9° | 179.0° |
| C18 | C19 | C20 | H46 | 59.9° | 59.2° |
| C19 | C20 | C21 | H45 | 121.0° | 120.1° |
| C19 | C20 | C21 | H46 | 120.9° | 120.0° |
| C19 | C20 | C21 | C22 | 60.0° | 33.1° |
| C20 | C19 | C18 | H42 | 158.3° | 148.1° |
| C20 | C19 | C18 | H41 | 39.7° | 29.1° |
| C20 | C19 | H43 | H44 | 118.0° | 120.5° |
| C19 | C20 | H45 | H46 | 117.0° | 119.8° |
| C19 | C20 | C21 | H48 | 60.8° | 152.7° |
| C19 | C20 | C21 | H47 | 179.1° | 86.5° |
| C20 | C21 | C22 | C16 | 77.6° | 93.2° |
| C20 | C21 | C22 | H48 | 120.8° | 119.6° |
| C20 | C21 | C22 | H47 | 120.9° | 119.7° |
| C21 | C20 | C19 | H43 | 59.6° | 58.9° |
| C21 | C20 | C19 | H44 | 178.3° | 179.4° |
| C21 | C20 | H45 | H46 | 117.0° | 119.9° |
| C20 | C21 | H48 | H47 | 117.4° | 120.8° |
| C20 | C21 | C22 | H50 | 43.3° | 146.6° |
| C20 | C21 | C22 | H49 | 161.5° | 27.3° |
| C16 | C22 | C21 | H50 | 120.9° | 120.3° |
| C16 | C22 | C21 | H49 | 120.9° | 120.5° |
| C16 | C22 | C21 | H48 | 43.2° | 147.2° |
| C16 | C22 | C21 | H47 | 161.5° | 26.5° |
| C16 | C22 | H50 | H49 | 117.1° | 119.3° |
| C22 | C21 | C20 | H45 | 179.0° | 87.0° |
| C22 | C21 | C20 | H46 | 60.9° | 153.1° |
| C22 | C21 | H48 | H47 | 117.4° | 120.6° |
| C21 | C22 | H50 | H49 | 117.1° | 119.3° |
| C05 | N23 | N24 | N25 | 0.8° | 0.0° |
| N23 | C05 | N26 | N25 | 2.1° | 0.0° |
| N23 | C05 | N26 | H51 | 178.0° | 180.0° |
| N24 | N23 | C05 | N26 | 1.8° | 0.0° |
| N23 | N24 | N25 | N26 | 0.5° | 0.0° |
| N24 | N25 | N26 | C05 | 1.5° | 0.0° |
| N24 | N25 | N26 | H51 | 178.5° | 180.0° |
| C05 | N26 | N25 | H51 | 180.0° | 180.0° |
| H27 | C07 | C08 | H29 | 179.0° | 176.5° |
| H28 | C07 | C08 | H29 | 62.4° | 56.6° |
| H31 | C10 | C11 | H32 | 0.0° | 0.0° |
| H31 | C10 | C09 | H30 | 0.7° | 0.2° |
| H32 | C11 | C12 | H33 | 1.6° | 0.0° |
| H34 | C13 | C12 | H33 | 3.8° | 0.1° |
| H40 | C15 | H38 | H39 | 120.0° | 120.1° |
| H40 | C15 | C08 | H29 | 62.5° | 169.1° |
| H38 | C15 | C08 | H29 | 177.5° | 49.1° |
| H39 | C15 | C08 | H29 | 57.5° | 70.9° |
| H42 | C18 | C19 | H43 | 81.1° | 92.3° |
| H42 | C18 | C19 | H44 | 37.7° | 28.3° |
| H41 | C18 | C19 | H43 | 160.4° | 148.7° |
| H41 | C18 | C19 | H44 | 80.9° | 90.7° |
| H43 | C19 | C20 | H45 | 61.4° | 61.3° |
| H43 | C19 | C20 | H46 | 179.5° | 179.0° |
| H44 | C19 | C20 | H45 | 57.3° | 59.3° |
| H44 | C19 | C20 | H46 | 60.8° | 60.5° |
| H45 | C20 | C21 | H48 | 60.2° | 32.6° |
| H45 | C20 | C21 | H47 | 58.1° | 153.4° |
| H46 | C20 | C21 | H48 | 178.2° | 87.3° |
| H46 | C20 | C21 | H47 | 59.9° | 33.6° |
| H48 | C21 | C22 | H50 | 164.2° | 26.9° |
| H48 | C21 | C22 | H49 | 77.7° | 92.3° |
| H47 | C21 | C22 | H50 | 77.5° | 93.8° |
| H47 | C21 | C22 | H49 | 40.6° | 147.0° |
| H29 | C08 | C14 | H37 | 59.5° | 60.0° |
| H29 | C08 | C14 | H36 | 60.5° | 60.0° |
| H29 | C08 | C14 | H35 | 179.5° | 180.0° |
| H37 | C14 | H36 | H35 | 120.0° | 120.0° |
