QKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C04 | C03 | sing | 1.54Å | 1.50Å | |
| C05 | C04 | sing | 1.51Å | 1.57Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C06 | sing | 1.51Å | 1.53Å | |
| N12 | C11 | sing | 1.46Å | 1.44Å | |
| C13 | N12 | sing | 1.35Å | 1.47Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| N20 | C17 | sing | 1.39Å | 1.45Å | |
| C21 | N20 | sing | 1.35Å | 1.45Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| N22 | C21 | sing | 1.35Å | 1.45Å | |
| O26 | C21 | doub | 1.22Å | 1.19Å | |
| C14 | C13 | sing | 1.48Å | 1.54Å | |
| O27 | C13 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O28 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C11 | sing | 1.54Å | 1.50Å | |
| C05 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O28 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.2° | 120.0° |
| O01 | C02 | O28 | 119.9° | 120.0° |
| C03 | C04 | C05 | 98.1° | 105.2° |
| C04 | C03 | C02 | 110.1° | 110.8° |
| C04 | C03 | C11 | 99.8° | 102.4° |
| C04 | C03 | H031 | 112.1° | 111.0° |
| C03 | C04 | H042 | 112.2° | 110.4° |
| C03 | C04 | H041 | 112.2° | 110.3° |
| C04 | C05 | C06 | 107.6° | 109.8° |
| C04 | C05 | C10 | 132.3° | 130.4° |
| C05 | C04 | H042 | 112.2° | 110.3° |
| C05 | C04 | H041 | 112.2° | 110.3° |
| C05 | C06 | C07 | 120.5° | 119.9° |
| C05 | C06 | C11 | 105.8° | 109.8° |
| C06 | C05 | C10 | 120.0° | 119.8° |
| C07 | C08 | C09 | 120.2° | 120.0° |
| C08 | C07 | C06 | 119.0° | 120.2° |
| C08 | C07 | H071 | 120.5° | 119.9° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | C10 | 120.6° | 119.9° |
| C09 | C08 | H081 | 119.9° | 120.1° |
| C08 | C09 | H091 | 119.7° | 120.0° |
| C09 | C10 | C05 | 119.6° | 120.2° |
| C10 | C09 | H091 | 119.7° | 120.1° |
| C09 | C10 | H101 | 120.2° | 119.9° |
| C07 | C06 | C11 | 133.7° | 130.4° |
| C06 | C07 | H071 | 120.5° | 119.9° |
| C06 | C11 | N12 | 113.3° | 110.3° |
| C06 | C11 | C03 | 100.5° | 105.1° |
| C06 | C11 | H111 | 110.2° | 110.3° |
| C11 | N12 | C13 | 124.0° | 120.0° |
| N12 | C11 | C03 | 110.0° | 110.3° |
| N12 | C11 | H111 | 111.6° | 110.4° |
| C11 | N12 | H121 | 118.0° | 120.0° |
| N12 | C13 | C14 | 116.0° | 120.0° |
| N12 | C13 | O27 | 122.4° | 120.0° |
| C13 | N12 | H121 | 118.0° | 120.0° |
| C14 | C15 | C16 | 119.9° | 119.9° |
| C15 | C14 | C13 | 121.4° | 120.1° |
| C15 | C14 | C19 | 120.4° | 119.9° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C16 | C17 | 118.6° | 120.1° |
| C16 | C15 | H151 | 120.0° | 120.1° |
| C15 | C16 | H161 | 120.7° | 119.9° |
| C16 | C17 | C18 | 121.7° | 120.1° |
| C16 | C17 | N20 | 123.2° | 120.0° |
| C17 | C16 | H161 | 120.7° | 120.0° |
| C19 | C18 | C17 | 119.4° | 120.1° |
| C18 | C19 | C14 | 119.9° | 119.9° |
| C19 | C18 | H181 | 120.3° | 120.0° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C18 | C17 | N20 | 115.0° | 119.9° |
| C17 | C18 | H181 | 120.3° | 119.9° |
| C17 | N20 | C21 | 124.7° | 120.0° |
| C17 | N20 | H201 | 117.7° | 119.9° |
| N20 | C21 | N22 | 112.8° | 120.0° |
| N20 | C21 | O26 | 124.6° | 120.0° |
| C21 | N20 | H201 | 117.7° | 120.1° |
| N22 | C23 | C24 | 113.8° | 117.5° |
| C23 | N22 | C21 | 120.8° | 120.0° |
| N22 | C23 | C25 | 114.3° | 117.5° |
| N22 | C23 | H231 | 119.4° | 115.5° |
| C23 | N22 | H221 | 119.7° | 120.0° |
| C23 | C24 | C25 | 59.9° | 60.0° |
| C24 | C23 | C25 | 60.1° | 60.0° |
| C24 | C23 | H231 | 117.8° | 117.5° |
| C23 | C24 | H242 | 120.0° | 117.5° |
| C23 | C24 | H241 | 120.0° | 117.5° |
| C24 | C25 | C23 | 60.0° | 60.0° |
| C25 | C24 | H242 | 120.0° | 117.5° |
| C25 | C24 | H241 | 120.0° | 117.6° |
| C24 | C25 | H251 | 120.0° | 117.5° |
| C24 | C25 | H252 | 120.0° | 117.5° |
| N22 | C21 | O26 | 122.6° | 120.0° |
| C21 | N22 | H221 | 119.6° | 120.0° |
| C14 | C13 | O27 | 121.5° | 120.0° |
| C13 | C14 | C19 | 118.1° | 120.0° |
| C03 | C02 | O28 | 119.9° | 120.0° |
| C02 | C03 | C11 | 110.5° | 110.8° |
| C02 | C03 | H031 | 111.6° | 110.7° |
| C02 | O28 | H1 | 109.5° | 117.0° |
| C11 | C03 | H031 | 112.1° | 110.8° |
| C03 | C11 | H111 | 110.7° | 110.3° |
| C05 | C10 | H101 | 120.2° | 119.9° |
| C14 | C19 | H191 | 120.1° | 120.1° |
| C25 | C23 | H231 | 117.8° | 117.5° |
| C23 | C25 | H251 | 120.0° | 117.5° |
| C23 | C25 | H252 | 120.0° | 117.5° |
| H042 | C04 | H041 | 109.5° | 110.2° |
| H242 | C24 | H241 | 109.5° | 115.6° |
| H251 | C25 | H252 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 154.9° | 18.8° |
| O01 | C02 | C03 | O28 | 179.9° | 179.7° |
| O01 | C02 | C03 | C11 | 45.6° | 94.2° |
| O01 | C02 | C03 | H031 | 80.0° | 142.5° |
| O01 | C02 | O28 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 118.1° | 119.0° |
| C03 | C04 | C05 | H041 | 118.1° | 118.9° |
| C03 | C04 | C05 | C06 | 30.3° | 17.1° |
| C04 | C03 | C11 | C06 | 50.6° | 26.3° |
| C04 | C03 | C11 | N12 | 170.3° | 92.6° |
| C04 | C03 | C02 | C11 | 109.3° | 113.0° |
| C04 | C03 | C02 | H031 | 125.1° | 123.6° |
| C04 | C03 | C02 | O28 | 25.1° | 160.8° |
| C04 | C03 | C11 | H031 | 118.8° | 118.5° |
| C03 | C04 | C05 | C10 | 148.4° | 162.8° |
| C03 | C04 | H042 | H041 | 125.3° | 122.1° |
| C04 | C03 | C11 | H111 | 65.9° | 145.2° |
| C04 | C05 | C06 | C10 | 178.9° | 179.9° |
| C04 | C05 | C10 | C09 | 179.2° | 179.9° |
| C04 | C05 | C06 | C07 | 179.3° | 179.9° |
| C04 | C05 | C06 | C11 | 0.5° | 0.1° |
| C05 | C04 | C03 | C02 | 67.4° | 144.5° |
| C05 | C04 | C03 | C11 | 48.8° | 26.3° |
| C05 | C04 | C03 | H031 | 167.7° | 92.0° |
| C05 | C04 | H042 | H041 | 125.3° | 122.1° |
| C04 | C05 | C10 | H101 | 0.8° | 0.1° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C05 | C10 | C09 | 0.6° | 0.0° |
| C05 | C06 | C07 | C11 | 179.8° | 180.0° |
| C05 | C06 | C11 | N12 | 148.8° | 101.7° |
| C05 | C06 | C11 | C03 | 31.5° | 17.2° |
| C06 | C05 | C04 | H042 | 87.8° | 136.2° |
| C06 | C05 | C04 | H041 | 148.4° | 101.8° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C05 | C10 | H101 | 179.4° | 180.0° |
| C05 | C06 | C11 | H111 | 85.4° | 136.1° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.3° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C11 | 179.9° | 179.9° |
| C07 | C08 | C09 | H091 | 179.7° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.5° | 0.0° |
| C08 | C09 | C10 | C05 | 0.3° | 0.0° |
| C09 | C08 | C07 | H071 | 179.5° | 180.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C10 | C05 | H101 | 180.0° | 180.0° |
| C10 | C09 | C08 | H081 | 179.7° | 179.9° |
| C07 | C06 | C11 | N12 | 31.0° | 78.3° |
| C07 | C06 | C11 | C03 | 148.4° | 162.8° |
| C07 | C06 | C05 | C10 | 0.5° | 0.0° |
| C06 | C07 | C08 | H081 | 179.5° | 180.0° |
| C07 | C06 | C11 | H111 | 94.8° | 43.9° |
| C06 | C11 | N12 | C03 | 111.6° | 115.7° |
| C06 | C11 | N12 | H111 | 125.1° | 122.2° |
| C06 | C11 | N12 | C13 | 74.2° | 91.4° |
| C06 | C11 | C03 | C02 | 65.4° | 144.6° |
| C06 | C11 | C03 | H111 | 116.5° | 118.9° |
| C11 | C06 | C05 | C10 | 179.4° | 180.0° |
| C06 | C11 | C03 | H031 | 169.4° | 92.1° |
| C11 | C06 | C07 | H071 | 0.1° | 0.1° |
| C06 | C11 | N12 | H121 | 105.7° | 88.7° |
| C11 | N12 | C13 | H121 | 180.0° | 179.9° |
| C11 | N12 | C13 | C14 | 179.7° | 180.0° |
| C11 | N12 | C13 | O27 | 1.4° | 0.1° |
| N12 | C11 | C03 | C02 | 54.4° | 25.7° |
| N12 | C11 | C03 | H111 | 123.8° | 122.2° |
| N12 | C11 | C03 | H031 | 70.9° | 149.0° |
| N12 | C13 | C14 | C15 | 175.9° | 0.4° |
| N12 | C13 | C14 | O27 | 178.3° | 179.9° |
| C13 | N12 | C11 | C03 | 174.2° | 152.9° |
| N12 | C13 | C14 | C19 | 2.8° | 180.0° |
| C13 | N12 | C11 | H111 | 50.9° | 30.8° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.6° |
| C15 | C14 | C13 | C19 | 178.7° | 179.7° |
| C15 | C14 | C13 | O27 | 2.4° | 179.7° |
| C14 | C15 | C16 | H161 | 179.5° | 180.0° |
| C15 | C14 | C19 | H191 | 179.3° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C15 | C16 | C17 | N20 | 178.2° | 180.0° |
| C16 | C15 | C14 | C13 | 179.3° | 180.0° |
| C16 | C15 | C14 | C19 | 0.6° | 0.3° |
| C16 | C17 | C18 | C19 | 1.5° | 0.3° |
| C16 | C17 | C18 | N20 | 176.8° | 179.9° |
| C16 | C17 | N20 | C21 | 0.9° | 32.9° |
| C17 | C16 | C15 | H151 | 179.4° | 179.9° |
| C16 | C17 | C18 | H181 | 178.5° | 180.0° |
| C16 | C17 | N20 | H201 | 179.1° | 147.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C19 | C18 | C17 | N20 | 178.3° | 179.7° |
| C18 | C19 | C14 | C13 | 179.4° | 179.7° |
| C18 | C19 | C14 | H191 | 180.0° | 179.7° |
| C18 | C17 | N20 | C21 | 175.9° | 147.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.6° |
| C18 | C17 | C16 | H161 | 178.4° | 180.0° |
| C17 | C18 | C19 | H191 | 179.7° | 179.7° |
| C18 | C17 | N20 | H201 | 4.1° | 33.0° |
| C17 | N20 | C21 | H201 | 180.0° | 180.0° |
| C17 | N20 | C21 | N22 | 178.0° | 174.8° |
| C17 | N20 | C21 | O26 | 2.9° | 5.3° |
| N20 | C17 | C16 | H161 | 1.8° | 0.0° |
| N20 | C17 | C18 | H181 | 1.7° | 0.1° |
| N20 | C21 | N22 | C23 | 179.5° | 180.0° |
| N20 | C21 | N22 | O26 | 179.1° | 179.9° |
| N20 | C21 | N22 | H221 | 0.5° | 0.1° |
| N22 | C23 | C24 | C25 | 105.4° | 107.5° |
| N22 | C23 | C24 | H231 | 146.9° | 145.1° |
| C23 | N22 | C21 | H221 | 180.0° | 179.9° |
| C23 | N22 | C21 | O26 | 0.4° | 0.1° |
| N22 | C23 | C25 | H231 | 147.8° | 144.9° |
| N22 | C23 | C24 | H242 | 145.2° | 145.0° |
| N22 | C23 | C24 | H241 | 4.1° | 0.1° |
| N22 | C23 | C25 | H251 | 146.1° | 0.1° |
| N22 | C23 | C25 | H252 | 5.0° | 145.0° |
| C23 | C24 | C25 | H242 | 109.5° | 107.4° |
| C23 | C24 | C25 | H241 | 109.5° | 107.4° |
| C24 | C23 | N22 | C21 | 78.9° | 136.3° |
| C24 | C23 | C25 | H231 | 107.7° | 107.5° |
| C23 | C24 | H242 | H241 | 144.8° | 145.6° |
| C23 | C24 | C25 | H251 | 109.5° | 107.5° |
| C23 | C24 | C25 | H252 | 109.5° | 107.5° |
| C24 | C23 | N22 | H221 | 101.1° | 43.6° |
| C25 | C24 | H242 | H241 | 144.8° | 145.8° |
| C24 | C25 | H251 | H252 | 144.7° | 145.6° |
| C21 | N22 | C23 | C25 | 145.4° | 155.0° |
| C21 | N22 | C23 | H231 | 67.4° | 9.4° |
| N22 | C21 | N20 | H201 | 2.0° | 5.1° |
| O26 | C21 | N20 | H201 | 177.1° | 174.8° |
| O26 | C21 | N22 | H221 | 179.6° | 180.0° |
| C13 | C14 | C15 | H151 | 0.8° | 0.1° |
| C13 | C14 | C19 | H191 | 0.5° | 0.1° |
| C14 | C13 | N12 | H121 | 0.3° | 0.1° |
| O27 | C13 | C14 | C19 | 178.9° | 0.1° |
| O27 | C13 | N12 | H121 | 178.6° | 180.0° |
| C02 | C03 | C11 | H031 | 125.3° | 123.3° |
| C02 | C03 | C04 | H042 | 174.5° | 96.5° |
| C02 | C03 | C04 | H041 | 50.7° | 25.6° |
| C02 | C03 | C11 | H111 | 178.2° | 96.5° |
| C03 | C02 | O28 | H1 | 180.0° | 179.7° |
| O28 | C02 | C03 | C11 | 134.4° | 86.1° |
| O28 | C02 | C03 | H031 | 100.1° | 37.2° |
| C11 | C03 | C04 | H042 | 69.2° | 145.3° |
| C11 | C03 | C04 | H041 | 166.9° | 92.7° |
| C03 | C11 | N12 | H121 | 5.9° | 27.0° |
| C10 | C05 | C04 | H042 | 93.5° | 43.7° |
| C10 | C05 | C04 | H041 | 30.3° | 78.3° |
| C05 | C10 | C09 | H091 | 179.8° | 180.0° |
| C19 | C14 | C15 | H151 | 179.4° | 179.8° |
| C14 | C19 | C18 | H181 | 179.7° | 179.7° |
| C23 | C25 | H251 | H252 | 144.8° | 145.8° |
| C25 | C23 | N22 | H221 | 34.7° | 25.0° |
| H031 | C03 | C04 | H042 | 49.6° | 27.0° |
| H031 | C03 | C04 | H041 | 74.2° | 149.0° |
| H031 | C03 | C11 | H111 | 52.9° | 26.8° |
| H071 | C07 | C08 | H081 | 0.5° | 0.0° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H091 | C09 | C10 | H101 | 0.2° | 0.0° |
| H111 | C11 | N12 | H121 | 129.2° | 149.2° |
| H151 | C15 | C16 | H161 | 0.5° | 0.0° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| H231 | C23 | C24 | H242 | 1.7° | 0.1° |
| H231 | C23 | C24 | H241 | 142.8° | 145.0° |
| H231 | C23 | C25 | H251 | 1.7° | 145.0° |
| H231 | C23 | C25 | H252 | 142.8° | 0.1° |
| H231 | C23 | N22 | H221 | 112.6° | 170.7° |
| H242 | C24 | C25 | H251 | 0.0° | 145.0° |
| H242 | C24 | C25 | H252 | 141.1° | 0.1° |
| H241 | C24 | C25 | H251 | 141.1° | 0.1° |
| H241 | C24 | C25 | H252 | 0.0° | 145.0° |
