QVX
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 | 1.39Å | 1.39Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.40Å | |
| C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C14 | N13 | sing | 1.35Å | 1.45Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.45Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.32Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N19 | C18 | sing | 1.39Å | 1.45Å | |
| C26 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| O28 | C14 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O29 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.49Å | |
| C05 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O29 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.3° | 120.0° |
| O01 | C02 | O29 | 120.0° | 120.0° |
| C03 | C04 | C05 | 106.5° | 105.2° |
| C04 | C03 | C02 | 110.4° | 110.8° |
| C04 | C03 | C12 | 106.2° | 102.4° |
| C04 | C03 | H031 | 109.8° | 111.0° |
| C03 | C04 | H042 | 110.2° | 110.3° |
| C03 | C04 | H041 | 110.2° | 110.3° |
| C04 | C05 | C06 | 131.8° | 130.4° |
| C04 | C05 | C11 | 108.0° | 109.8° |
| C05 | C04 | H042 | 110.2° | 110.3° |
| C05 | C04 | H041 | 110.2° | 110.4° |
| C05 | C06 | O07 | 120.7° | 120.0° |
| C05 | C06 | C08 | 119.8° | 120.0° |
| C06 | C05 | C11 | 120.2° | 119.9° |
| O07 | C06 | C08 | 119.5° | 120.0° |
| C06 | O07 | H071 | 109.5° | 113.9° |
| C06 | C08 | C09 | 120.0° | 119.9° |
| C06 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 119.9° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.1° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | C11 | 120.4° | 120.3° |
| C09 | C10 | H101 | 119.8° | 119.8° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C10 | C11 | C12 | 131.1° | 130.3° |
| C10 | C11 | C05 | 119.6° | 119.9° |
| C11 | C10 | H101 | 119.8° | 119.9° |
| C11 | C12 | N13 | 108.3° | 110.3° |
| C11 | C12 | C03 | 107.1° | 105.2° |
| C12 | C11 | C05 | 109.3° | 109.8° |
| C11 | C12 | H121 | 108.1° | 110.4° |
| C12 | N13 | C14 | 119.2° | 120.0° |
| N13 | C12 | C03 | 115.2° | 110.3° |
| N13 | C12 | H121 | 109.3° | 110.2° |
| C12 | N13 | H131 | 120.4° | 120.0° |
| N13 | C14 | C15 | 119.6° | 120.0° |
| N13 | C14 | O28 | 120.3° | 120.0° |
| C14 | N13 | H131 | 120.4° | 120.0° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C16 | C15 | C14 | 121.9° | 120.1° |
| C16 | C15 | C27 | 120.0° | 119.9° |
| C15 | C16 | H161 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | N19 | 118.7° | 119.9° |
| C17 | C18 | C26 | 119.5° | 120.1° |
| C18 | C17 | H171 | 119.8° | 119.9° |
| N19 | C20 | C21 | 119.7° | 120.5° |
| C20 | N19 | C18 | 120.0° | 120.0° |
| N19 | C20 | C25 | 120.8° | 120.5° |
| C20 | N19 | H191 | 120.0° | 120.0° |
| C20 | C21 | N22 | 120.9° | 120.7° |
| C21 | C20 | C25 | 119.5° | 119.0° |
| C20 | C21 | H211 | 119.6° | 119.7° |
| C21 | N22 | C23 | 120.9° | 121.8° |
| N22 | C21 | H211 | 119.6° | 119.7° |
| N22 | C23 | C24 | 121.6° | 120.9° |
| N22 | C23 | H231 | 119.2° | 119.5° |
| C23 | C24 | C25 | 118.9° | 119.3° |
| C24 | C23 | H231 | 119.2° | 119.5° |
| C23 | C24 | H241 | 120.5° | 120.4° |
| C24 | C25 | C20 | 118.1° | 118.3° |
| C25 | C24 | H241 | 120.5° | 120.4° |
| C24 | C25 | H251 | 121.0° | 120.8° |
| N19 | C18 | C26 | 121.8° | 119.9° |
| C18 | N19 | H191 | 120.0° | 120.1° |
| C18 | C26 | C27 | 120.1° | 120.1° |
| C18 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | C15 | 120.4° | 119.9° |
| C27 | C26 | H261 | 120.0° | 119.9° |
| C26 | C27 | H271 | 119.8° | 120.1° |
| C15 | C14 | O28 | 120.0° | 120.0° |
| C14 | C15 | C27 | 118.1° | 120.0° |
| C03 | C02 | O29 | 119.7° | 120.0° |
| C02 | C03 | C12 | 111.3° | 110.8° |
| C02 | C03 | H031 | 109.3° | 110.8° |
| C02 | O29 | H1 | 109.5° | 117.0° |
| C03 | C12 | H121 | 108.6° | 110.3° |
| C12 | C03 | H031 | 109.9° | 110.8° |
| C15 | C27 | H271 | 119.8° | 120.0° |
| C20 | C25 | H251 | 120.9° | 120.8° |
| H042 | C04 | H041 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 41.9° | 28.5° |
| O01 | C02 | C03 | O29 | 179.7° | 180.0° |
| O01 | C02 | C03 | C12 | 75.8° | 84.5° |
| O01 | C02 | C03 | H031 | 162.7° | 152.1° |
| O01 | C02 | O29 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 119.5° | 119.0° |
| C03 | C04 | C05 | H041 | 119.5° | 119.0° |
| C03 | C04 | C05 | C06 | 169.7° | 162.8° |
| C04 | C03 | C12 | C11 | 17.1° | 26.4° |
| C04 | C03 | C12 | N13 | 137.7° | 145.3° |
| C04 | C03 | C02 | C12 | 117.7° | 112.9° |
| C04 | C03 | C02 | H031 | 120.8° | 123.7° |
| C04 | C03 | C02 | O29 | 138.4° | 151.5° |
| C04 | C03 | C12 | H031 | 118.7° | 118.4° |
| C03 | C04 | C05 | C11 | 8.9° | 17.2° |
| C04 | C03 | C12 | H121 | 99.4° | 92.7° |
| C03 | C04 | H042 | H041 | 121.4° | 122.1° |
| C04 | C05 | C06 | C11 | 178.5° | 180.0° |
| C04 | C05 | C06 | O07 | 1.5° | 0.1° |
| C04 | C05 | C06 | C08 | 178.8° | 180.0° |
| C04 | C05 | C11 | C10 | 179.4° | 180.0° |
| C04 | C05 | C11 | C12 | 1.8° | 0.0° |
| C05 | C04 | C03 | C02 | 104.8° | 91.9° |
| C05 | C04 | C03 | C12 | 16.0° | 26.3° |
| C05 | C04 | C03 | H031 | 134.7° | 144.6° |
| C05 | C04 | H042 | H041 | 121.4° | 122.1° |
| C05 | C06 | O07 | C08 | 179.7° | 179.9° |
| C05 | C06 | C08 | C09 | 0.0° | 0.1° |
| C06 | C05 | C11 | C10 | 0.5° | 0.0° |
| C06 | C05 | C11 | C12 | 179.4° | 180.0° |
| C06 | C05 | C04 | H042 | 70.8° | 78.2° |
| C06 | C05 | C04 | H041 | 50.2° | 43.8° |
| C05 | C06 | C08 | H081 | 180.0° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.1° |
| O07 | C06 | C08 | C09 | 179.7° | 180.0° |
| O07 | C06 | C05 | C11 | 180.0° | 180.0° |
| O07 | C06 | C08 | H081 | 0.3° | 0.1° |
| C06 | C08 | C09 | H081 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.0° | 0.1° |
| C08 | C06 | C05 | C11 | 0.3° | 0.0° |
| C06 | C08 | C09 | H091 | 180.0° | 179.9° |
| C08 | C06 | O07 | H071 | 0.3° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.1° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 179.1° | 180.0° |
| C09 | C10 | C11 | C05 | 0.5° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C10 | C11 | C12 | C05 | 178.7° | 180.0° |
| C10 | C11 | C12 | N13 | 44.6° | 43.8° |
| C10 | C11 | C12 | C03 | 169.4° | 162.8° |
| C10 | C11 | C12 | H121 | 73.7° | 78.2° |
| C11 | C10 | C09 | H091 | 179.8° | 179.9° |
| C11 | C12 | N13 | C03 | 119.9° | 115.8° |
| C11 | C12 | N13 | H121 | 117.6° | 122.1° |
| C11 | C12 | N13 | C14 | 104.3° | 90.3° |
| C11 | C12 | C03 | C02 | 103.0° | 91.9° |
| C11 | C12 | C03 | H121 | 116.5° | 119.0° |
| C12 | C11 | C10 | H101 | 0.9° | 0.1° |
| C11 | C12 | C03 | H031 | 135.8° | 144.8° |
| C11 | C12 | N13 | H131 | 75.7° | 89.8° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 177.6° | 180.0° |
| C12 | N13 | C14 | O28 | 0.6° | 0.0° |
| N13 | C12 | C03 | C02 | 17.5° | 27.1° |
| N13 | C12 | C03 | H121 | 122.9° | 122.1° |
| N13 | C12 | C11 | C05 | 136.7° | 136.2° |
| N13 | C12 | C03 | H031 | 103.6° | 96.3° |
| N13 | C14 | C15 | C16 | 27.2° | 180.0° |
| N13 | C14 | C15 | O28 | 177.1° | 179.9° |
| C14 | N13 | C12 | C03 | 135.8° | 154.0° |
| N13 | C14 | C15 | C27 | 150.2° | 0.1° |
| C14 | N13 | C12 | H121 | 13.2° | 31.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C16 | C15 | C27 | C26 | 1.2° | 0.0° |
| C16 | C15 | C14 | C27 | 177.4° | 180.0° |
| C16 | C15 | C14 | O28 | 155.7° | 0.0° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | C15 | C27 | H271 | 178.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | N19 | 179.4° | 179.7° |
| C16 | C17 | C18 | C26 | 0.2° | 0.1° |
| C17 | C16 | C15 | C14 | 178.7° | 179.9° |
| C17 | C16 | C15 | C27 | 1.3° | 0.1° |
| C17 | C18 | N19 | C20 | 169.4° | 148.7° |
| C17 | C18 | N19 | C26 | 179.1° | 179.7° |
| C17 | C18 | C26 | C27 | 0.3° | 0.0° |
| C18 | C17 | C16 | H161 | 179.4° | 180.0° |
| C17 | C18 | C26 | H261 | 179.6° | 180.0° |
| C17 | C18 | N19 | H191 | 10.6° | 31.3° |
| N19 | C20 | C21 | C25 | 180.0° | 179.7° |
| N19 | C20 | C21 | N22 | 179.6° | 180.0° |
| N19 | C20 | C25 | C24 | 179.0° | 180.0° |
| C20 | N19 | C18 | H191 | 180.0° | 180.0° |
| C20 | N19 | C18 | C26 | 9.8° | 31.6° |
| N19 | C20 | C21 | H211 | 0.4° | 0.1° |
| N19 | C20 | C25 | H251 | 1.0° | 0.0° |
| C20 | C21 | N22 | H211 | 180.0° | 179.9° |
| C20 | C21 | N22 | C23 | 0.2° | 0.1° |
| C21 | C20 | C25 | C24 | 1.1° | 0.3° |
| C21 | C20 | N19 | C18 | 132.7° | 153.2° |
| C21 | C20 | C25 | H251 | 178.9° | 179.7° |
| C21 | C20 | N19 | H191 | 47.3° | 26.7° |
| C21 | N22 | C23 | C24 | 0.1° | 0.2° |
| N22 | C21 | C20 | C25 | 0.5° | 0.3° |
| C21 | N22 | C23 | H231 | 179.9° | 180.0° |
| N22 | C23 | C24 | H231 | 180.0° | 179.7° |
| N22 | C23 | C24 | C25 | 0.5° | 0.3° |
| C23 | N22 | C21 | H211 | 179.8° | 179.9° |
| N22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | C20 | 1.1° | 0.0° |
| C23 | C24 | C25 | H251 | 178.9° | 179.9° |
| C24 | C25 | C20 | H251 | 180.0° | 179.9° |
| C25 | C24 | C23 | H231 | 179.5° | 180.0° |
| N19 | C18 | C26 | C27 | 179.5° | 179.6° |
| C18 | N19 | C20 | C25 | 47.4° | 27.1° |
| N19 | C18 | C17 | H171 | 0.6° | 0.4° |
| N19 | C18 | C26 | H261 | 0.5° | 0.3° |
| C18 | C26 | C27 | H261 | 180.0° | 180.0° |
| C18 | C26 | C27 | C15 | 0.4° | 0.0° |
| C26 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C26 | C27 | H271 | 179.6° | 180.0° |
| C26 | C18 | N19 | H191 | 170.3° | 148.4° |
| C26 | C27 | C15 | C14 | 178.7° | 180.0° |
| C26 | C27 | C15 | H271 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 1.3° | 0.0° |
| C14 | C15 | C27 | H271 | 1.3° | 0.1° |
| C15 | C14 | N13 | H131 | 2.4° | 0.1° |
| O28 | C14 | C15 | C27 | 26.9° | 180.0° |
| O28 | C14 | N13 | H131 | 179.5° | 180.0° |
| C02 | C03 | C12 | H031 | 121.2° | 123.4° |
| C02 | C03 | C12 | H121 | 140.4° | 149.1° |
| C02 | C03 | C04 | H042 | 135.7° | 149.2° |
| C02 | C03 | C04 | H041 | 14.8° | 27.2° |
| C03 | C02 | O29 | H1 | 179.7° | 180.0° |
| O29 | C02 | C03 | C12 | 103.9° | 95.6° |
| O29 | C02 | C03 | H031 | 17.6° | 27.9° |
| C03 | C12 | C11 | C05 | 11.9° | 17.2° |
| C12 | C03 | C04 | H042 | 103.5° | 92.6° |
| C12 | C03 | C04 | H041 | 135.6° | 145.4° |
| C03 | C12 | N13 | H131 | 44.2° | 26.0° |
| C05 | C11 | C12 | H121 | 105.0° | 101.8° |
| C05 | C11 | C10 | H101 | 179.5° | 180.0° |
| C11 | C05 | C04 | H042 | 110.6° | 101.8° |
| C11 | C05 | C04 | H041 | 128.5° | 136.2° |
| C27 | C15 | C16 | H161 | 178.7° | 179.9° |
| C15 | C27 | C26 | H261 | 179.6° | 180.0° |
| C25 | C20 | C21 | H211 | 179.5° | 179.8° |
| C20 | C25 | C24 | H241 | 178.9° | 179.7° |
| C25 | C20 | N19 | H191 | 132.6° | 153.0° |
| H161 | C16 | C17 | H171 | 0.6° | 0.1° |
| H121 | C12 | C03 | H031 | 19.3° | 25.7° |
| H121 | C12 | N13 | H131 | 166.8° | 148.1° |
| H101 | C10 | C09 | H091 | 0.2° | 0.0° |
| H031 | C03 | C04 | H042 | 15.2° | 25.7° |
| H031 | C03 | C04 | H041 | 105.7° | 96.3° |
| H081 | C08 | C09 | H091 | 0.0° | 0.0° |
| H231 | C23 | C24 | H241 | 0.5° | 0.3° |
| H241 | C24 | C25 | H251 | 1.1° | 0.3° |
| H261 | C26 | C27 | H271 | 0.4° | 0.0° |
