QWO
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 | 1.51Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | 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 | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.46Å | 1.43Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C16 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| S17 | C16 | sing | 1.76Å | 1.72Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.70Å | Aromatic |
| N19 | C18 | doub | 1.28Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.42Å | 1.40Å | Aromatic |
| C23 | N22 | sing | 1.35Å | 1.47Å | |
| C25 | N24 | sing | 1.46Å | 1.47Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| N24 | C23 | sing | 1.35Å | 1.46Å | |
| O28 | C23 | doub | 1.22Å | 1.19Å | |
| N22 | C21 | sing | 1.39Å | 1.47Å | |
| C29 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.53Å | |
| O31 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| O32 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.50Å | |
| C05 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | 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 | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O32 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.6° | 120.0° |
| O01 | C02 | O32 | 120.4° | 120.0° |
| C03 | C04 | C05 | 103.3° | 105.2° |
| C04 | C03 | C02 | 114.2° | 110.9° |
| C04 | C03 | C12 | 98.6° | 102.4° |
| C04 | C03 | H031 | 111.2° | 111.0° |
| C03 | C04 | H042 | 111.0° | 110.4° |
| C03 | C04 | H041 | 111.0° | 110.3° |
| C04 | C05 | C06 | 131.7° | 130.4° |
| C04 | C05 | C11 | 106.7° | 109.7° |
| C05 | C04 | H042 | 111.0° | 110.3° |
| C05 | C04 | H041 | 111.0° | 110.3° |
| C05 | C06 | O07 | 119.8° | 119.9° |
| C05 | C06 | C08 | 119.0° | 120.1° |
| C06 | C05 | C11 | 121.6° | 119.8° |
| O07 | C06 | C08 | 121.2° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 119.9° | 119.9° |
| C06 | C08 | H081 | 120.1° | 120.1° |
| C08 | C09 | C10 | 120.7° | 120.0° |
| C09 | C08 | H081 | 120.1° | 120.1° |
| C08 | C09 | H091 | 119.7° | 120.0° |
| C09 | C10 | C11 | 119.3° | 120.4° |
| C09 | C10 | H101 | 120.3° | 119.9° |
| C10 | C09 | H091 | 119.7° | 120.0° |
| C10 | C11 | C12 | 133.0° | 130.4° |
| C10 | C11 | C05 | 119.5° | 119.8° |
| C11 | C10 | H101 | 120.3° | 119.8° |
| C11 | C12 | N13 | 106.4° | 110.3° |
| C11 | C12 | C03 | 103.4° | 105.1° |
| C12 | C11 | C05 | 107.5° | 109.8° |
| C11 | C12 | H121 | 110.0° | 110.2° |
| C12 | N13 | C14 | 121.3° | 120.0° |
| N13 | C12 | C03 | 114.4° | 110.4° |
| N13 | C12 | H121 | 111.7° | 110.3° |
| C12 | N13 | H131 | 119.3° | 120.0° |
| N13 | C14 | C15 | 111.9° | 120.1° |
| N13 | C14 | O31 | 123.0° | 120.0° |
| C14 | N13 | H131 | 119.4° | 120.0° |
| C15 | C16 | S17 | 137.4° | 131.3° |
| C16 | C15 | C14 | 122.8° | 120.1° |
| C16 | C15 | C30 | 121.0° | 120.0° |
| C15 | C16 | C20 | 118.2° | 120.3° |
| C16 | S17 | C18 | 97.4° | 90.3° |
| S17 | C16 | C20 | 104.4° | 108.4° |
| S17 | C18 | N19 | 106.5° | 110.4° |
| S17 | C18 | H181 | 126.8° | 124.8° |
| C18 | N19 | C20 | 116.7° | 118.1° |
| N19 | C18 | H181 | 126.8° | 124.8° |
| N19 | C20 | C21 | 123.7° | 128.8° |
| N19 | C20 | C16 | 115.1° | 112.8° |
| C20 | C21 | N22 | 119.0° | 119.7° |
| C20 | C21 | C29 | 119.4° | 120.6° |
| C21 | C20 | C16 | 121.2° | 118.4° |
| N22 | C23 | N24 | 119.8° | 120.0° |
| N22 | C23 | O28 | 121.9° | 119.9° |
| C23 | N22 | C21 | 121.0° | 120.0° |
| C23 | N22 | H221 | 119.5° | 120.0° |
| N24 | C25 | C26 | 115.3° | 117.5° |
| C25 | N24 | C23 | 120.0° | 120.0° |
| N24 | C25 | C27 | 117.4° | 117.5° |
| N24 | C25 | H251 | 118.0° | 115.6° |
| C25 | N24 | H241 | 120.0° | 120.0° |
| C25 | C26 | C27 | 60.0° | 60.0° |
| C26 | C25 | C27 | 60.0° | 60.0° |
| C26 | C25 | H251 | 116.6° | 117.5° |
| C25 | C26 | H262 | 120.0° | 117.5° |
| C25 | C26 | H261 | 120.0° | 117.5° |
| C26 | C27 | C25 | 60.0° | 60.0° |
| C27 | C26 | H262 | 120.0° | 117.5° |
| C27 | C26 | H261 | 120.0° | 117.5° |
| C26 | C27 | H272 | 120.0° | 117.5° |
| C26 | C27 | H271 | 120.0° | 117.5° |
| N24 | C23 | O28 | 118.2° | 120.0° |
| C23 | N24 | H241 | 120.0° | 120.0° |
| N22 | C21 | C29 | 121.6° | 119.6° |
| C21 | N22 | H221 | 119.5° | 120.0° |
| C21 | C29 | C30 | 120.1° | 120.8° |
| C21 | C29 | H291 | 120.0° | 119.6° |
| C29 | C30 | C15 | 120.1° | 119.8° |
| C30 | C29 | H291 | 120.0° | 119.6° |
| C29 | C30 | H301 | 119.9° | 120.1° |
| C15 | C14 | O31 | 124.9° | 120.0° |
| C14 | C15 | C30 | 116.2° | 119.9° |
| C03 | C02 | O32 | 119.0° | 120.0° |
| C02 | C03 | C12 | 109.6° | 110.9° |
| C02 | C03 | H031 | 111.1° | 110.7° |
| C02 | O32 | H1 | 109.5° | 117.0° |
| C03 | C12 | H121 | 110.6° | 110.3° |
| C12 | C03 | H031 | 111.4° | 110.8° |
| C15 | C30 | H301 | 119.9° | 120.1° |
| C27 | C25 | H251 | 116.7° | 117.5° |
| C25 | C27 | H272 | 120.0° | 117.5° |
| C25 | C27 | H271 | 120.0° | 117.5° |
| H042 | C04 | H041 | 109.4° | 110.3° |
| H262 | C26 | H261 | 109.4° | 115.5° |
| H272 | C27 | H271 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 13.3° | 18.4° |
| O01 | C02 | C03 | O32 | 179.0° | 179.9° |
| O01 | C02 | C03 | C12 | 96.2° | 94.7° |
| O01 | C02 | C03 | H031 | 140.1° | 142.0° |
| O01 | C02 | O32 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 119.0° | 119.0° |
| C03 | C04 | C05 | H041 | 119.0° | 118.9° |
| C03 | C04 | C05 | C06 | 153.5° | 162.8° |
| C04 | C03 | C12 | C11 | 42.0° | 26.4° |
| C04 | C03 | C12 | N13 | 157.2° | 145.3° |
| C04 | C03 | C02 | C12 | 109.5° | 113.0° |
| C04 | C03 | C02 | H031 | 126.8° | 123.6° |
| C04 | C03 | C02 | O32 | 167.7° | 161.7° |
| C04 | C03 | C12 | H031 | 116.9° | 118.4° |
| C03 | C04 | C05 | C11 | 28.0° | 17.3° |
| C04 | C03 | C12 | H121 | 75.7° | 92.5° |
| C03 | C04 | H042 | H041 | 122.8° | 122.1° |
| C04 | C05 | C06 | C11 | 178.3° | 179.9° |
| C04 | C05 | C06 | O07 | 1.5° | 0.0° |
| C04 | C05 | C06 | C08 | 179.6° | 180.0° |
| C04 | C05 | C11 | C10 | 180.0° | 180.0° |
| C04 | C05 | C11 | C12 | 0.9° | 0.1° |
| C05 | C04 | C03 | C02 | 73.4° | 91.9° |
| C05 | C04 | C03 | C12 | 42.7° | 26.4° |
| C05 | C04 | C03 | H031 | 159.8° | 144.6° |
| C05 | C04 | H042 | H041 | 122.8° | 122.1° |
| C05 | C06 | O07 | C08 | 178.9° | 180.0° |
| C05 | C06 | C08 | C09 | 0.4° | 0.0° |
| C06 | C05 | C11 | C10 | 1.3° | 0.1° |
| C06 | C05 | C11 | C12 | 179.6° | 180.0° |
| C06 | C05 | C04 | H042 | 87.5° | 78.2° |
| C06 | C05 | C04 | H041 | 34.5° | 43.9° |
| C05 | C06 | C08 | H081 | 179.6° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.0° |
| O07 | C06 | C08 | C09 | 179.3° | 180.0° |
| O07 | C06 | C05 | C11 | 179.8° | 180.0° |
| O07 | C06 | C08 | H081 | 0.7° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.4° | 0.0° |
| C08 | C06 | C05 | C11 | 1.3° | 0.0° |
| C06 | C08 | C09 | H091 | 179.6° | 179.9° |
| C08 | C06 | O07 | H071 | 1.2° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.4° | 0.1° |
| C08 | C09 | C10 | H101 | 179.6° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 179.3° | 180.0° |
| C09 | C10 | C11 | C05 | 0.5° | 0.1° |
| C10 | C09 | C08 | H081 | 179.6° | 180.0° |
| C10 | C11 | C12 | C05 | 178.9° | 179.9° |
| C10 | C11 | C12 | N13 | 31.4° | 43.7° |
| C10 | C11 | C12 | C03 | 152.2° | 162.8° |
| C10 | C11 | C12 | H121 | 89.7° | 78.3° |
| C11 | C10 | C09 | H091 | 179.6° | 180.0° |
| C11 | C12 | N13 | C03 | 113.4° | 115.8° |
| C11 | C12 | N13 | H121 | 120.0° | 122.0° |
| C11 | C12 | N13 | C14 | 105.8° | 91.5° |
| C11 | C12 | C03 | C02 | 77.6° | 91.9° |
| C11 | C12 | C03 | H121 | 117.7° | 118.8° |
| C12 | C11 | C10 | H101 | 0.7° | 0.2° |
| C11 | C12 | C03 | H031 | 159.0° | 144.8° |
| C11 | C12 | N13 | H131 | 74.2° | 88.6° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 176.8° | 180.0° |
| C12 | N13 | C14 | O31 | 1.0° | 0.0° |
| N13 | C12 | C03 | C02 | 37.6° | 27.0° |
| N13 | C12 | C03 | H121 | 127.1° | 122.2° |
| N13 | C12 | C11 | C05 | 147.5° | 136.2° |
| N13 | C12 | C03 | H031 | 85.8° | 96.3° |
| N13 | C14 | C15 | C16 | 55.8° | 180.0° |
| N13 | C14 | C15 | O31 | 175.7° | 180.0° |
| C14 | N13 | C12 | C03 | 140.8° | 152.8° |
| N13 | C14 | C15 | C30 | 121.5° | 0.1° |
| C14 | N13 | C12 | H121 | 14.3° | 30.5° |
| C15 | C16 | S17 | C20 | 179.4° | 179.3° |
| C15 | C16 | S17 | C18 | 179.5° | 179.8° |
| C15 | C16 | C20 | N19 | 179.9° | 179.9° |
| C15 | C16 | C20 | C21 | 0.1° | 0.0° |
| C16 | C15 | C30 | C29 | 1.2° | 0.1° |
| C16 | C15 | C14 | C30 | 177.3° | 180.0° |
| C16 | C15 | C14 | O31 | 128.4° | 0.0° |
| C16 | C15 | C30 | H301 | 178.8° | 180.0° |
| C16 | S17 | C18 | N19 | 0.2° | 0.3° |
| S17 | C16 | C20 | N19 | 0.4° | 0.5° |
| S17 | C16 | C20 | C21 | 179.6° | 179.4° |
| S17 | C16 | C15 | C14 | 2.4° | 0.8° |
| S17 | C16 | C15 | C30 | 179.6° | 179.3° |
| C16 | S17 | C18 | H181 | 179.9° | 180.0° |
| S17 | C18 | N19 | H181 | 180.0° | 179.7° |
| S17 | C18 | N19 | C20 | 0.4° | 0.1° |
| C18 | S17 | C16 | C20 | 0.1° | 0.5° |
| C18 | N19 | C20 | C21 | 179.4° | 179.6° |
| C18 | N19 | C20 | C16 | 0.6° | 0.3° |
| N19 | C20 | C21 | C16 | 180.0° | 179.9° |
| N19 | C20 | C21 | N22 | 1.7° | 0.0° |
| N19 | C20 | C21 | C29 | 179.2° | 180.0° |
| C20 | N19 | C18 | H181 | 179.6° | 179.7° |
| C20 | C21 | N22 | C23 | 156.3° | 145.0° |
| C20 | C21 | N22 | C29 | 177.4° | 180.0° |
| C20 | C21 | C29 | C30 | 0.7° | 0.2° |
| C20 | C21 | C29 | H291 | 179.3° | 180.0° |
| C20 | C21 | N22 | H221 | 23.7° | 34.9° |
| N22 | C23 | N24 | C25 | 178.6° | 180.0° |
| N22 | C23 | N24 | O28 | 179.9° | 180.0° |
| C23 | N22 | C21 | H221 | 180.0° | 179.9° |
| C23 | N22 | C21 | C29 | 21.1° | 34.9° |
| N22 | C23 | N24 | H241 | 1.4° | 0.0° |
| N24 | C25 | C26 | C27 | 108.3° | 107.5° |
| N24 | C25 | C26 | H251 | 144.9° | 145.1° |
| C25 | N24 | C23 | H241 | 180.0° | 180.0° |
| C25 | N24 | C23 | O28 | 1.5° | 0.1° |
| N24 | C25 | C27 | H251 | 148.3° | 145.0° |
| N24 | C25 | C26 | H262 | 1.2° | 0.0° |
| N24 | C25 | C26 | H261 | 142.2° | 145.0° |
| N24 | C25 | C27 | H272 | 4.6° | 145.0° |
| N24 | C25 | C27 | H271 | 145.6° | 0.0° |
| C25 | C26 | C27 | H262 | 109.5° | 107.5° |
| C25 | C26 | C27 | H261 | 109.5° | 107.5° |
| C26 | C25 | N24 | C23 | 127.9° | 136.4° |
| C26 | C25 | C27 | H251 | 106.8° | 107.5° |
| C25 | C26 | H262 | H261 | 144.7° | 145.7° |
| C25 | C26 | C27 | H272 | 109.5° | 107.5° |
| C25 | C26 | C27 | H271 | 109.5° | 107.4° |
| C26 | C25 | N24 | H241 | 52.1° | 43.6° |
| C27 | C26 | H262 | H261 | 144.7° | 145.6° |
| C26 | C27 | H272 | H271 | 144.7° | 145.8° |
| N24 | C23 | N22 | C21 | 177.6° | 175.5° |
| C23 | N24 | C25 | C27 | 60.1° | 155.0° |
| C23 | N24 | C25 | H251 | 87.7° | 9.4° |
| N24 | C23 | N22 | H221 | 2.4° | 4.4° |
| O28 | C23 | N22 | C21 | 2.3° | 4.5° |
| O28 | C23 | N22 | H221 | 177.7° | 175.6° |
| O28 | C23 | N24 | H241 | 178.5° | 180.0° |
| N22 | C21 | C29 | C30 | 178.1° | 179.9° |
| N22 | C21 | C20 | C16 | 178.3° | 180.0° |
| N22 | C21 | C29 | H291 | 1.9° | 0.0° |
| C21 | C29 | C30 | H291 | 180.0° | 179.8° |
| C21 | C29 | C30 | C15 | 0.3° | 0.2° |
| C29 | C21 | C20 | C16 | 0.8° | 0.1° |
| C21 | C29 | C30 | H301 | 179.7° | 179.9° |
| C29 | C21 | N22 | H221 | 158.9° | 145.2° |
| C29 | C30 | C15 | C14 | 178.6° | 179.9° |
| C29 | C30 | C15 | H301 | 180.0° | 179.9° |
| C14 | C15 | C16 | C20 | 178.2° | 179.9° |
| C14 | C15 | C30 | H301 | 1.4° | 0.1° |
| C15 | C14 | N13 | H131 | 3.1° | 0.0° |
| O31 | C14 | C15 | C30 | 54.3° | 179.9° |
| O31 | C14 | N13 | H131 | 179.0° | 180.0° |
| C02 | C03 | C12 | H031 | 123.5° | 123.3° |
| C02 | C03 | C12 | H121 | 164.7° | 149.2° |
| C02 | C03 | C04 | H042 | 167.6° | 149.2° |
| C02 | C03 | C04 | H041 | 45.6° | 27.1° |
| C03 | C02 | O32 | H1 | 179.0° | 179.9° |
| O32 | C02 | C03 | C12 | 82.8° | 85.2° |
| O32 | C02 | C03 | H031 | 40.8° | 38.1° |
| C03 | C12 | C11 | C05 | 26.7° | 17.2° |
| C12 | C03 | C04 | H042 | 76.3° | 92.6° |
| C12 | C03 | C04 | H041 | 161.8° | 145.4° |
| C03 | C12 | N13 | H131 | 39.2° | 27.1° |
| C05 | C11 | C12 | H121 | 91.4° | 101.8° |
| C05 | C11 | C10 | H101 | 179.6° | 179.9° |
| C11 | C05 | C04 | H042 | 91.0° | 101.8° |
| C11 | C05 | C04 | H041 | 147.1° | 136.2° |
| C30 | C15 | C16 | C20 | 1.1° | 0.0° |
| C15 | C30 | C29 | H291 | 179.7° | 180.0° |
| C25 | C27 | H272 | H271 | 144.7° | 145.6° |
| C27 | C25 | N24 | H241 | 119.9° | 25.0° |
| H121 | C12 | C03 | H031 | 41.2° | 25.9° |
| H121 | C12 | N13 | H131 | 165.8° | 149.4° |
| H101 | C10 | C09 | H091 | 0.4° | 0.2° |
| H031 | C03 | C04 | H042 | 40.8° | 25.7° |
| H031 | C03 | C04 | H041 | 81.2° | 96.4° |
| H081 | C08 | C09 | H091 | 0.4° | 0.1° |
| H251 | C25 | C26 | H262 | 143.7° | 145.1° |
| H251 | C25 | C26 | H261 | 2.6° | 0.1° |
| H251 | C25 | C27 | H272 | 143.7° | 0.0° |
| H251 | C25 | C27 | H271 | 2.7° | 144.9° |
| H251 | C25 | N24 | H241 | 92.3° | 170.7° |
| H262 | C26 | C27 | H272 | 0.0° | 145.0° |
| H262 | C26 | C27 | H271 | 141.1° | 0.1° |
| H261 | C26 | C27 | H272 | 141.0° | 0.1° |
| H261 | C26 | C27 | H271 | 0.0° | 145.0° |
| H291 | C29 | C30 | H301 | 0.3° | 0.1° |
