QIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.34Å | 1.36Å | Aromatic |
| N05 | C04 | sing | 1.37Å | 1.31Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
| N07 | C06 | doub | 1.33Å | 1.33Å | Aromatic |
| C08 | N07 | sing | 1.31Å | 1.31Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C09 | sing | 1.48Å | 1.53Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.26Å | |
| O16 | C14 | sing | 1.35Å | 1.26Å | |
| C14 | C13 | sing | 1.47Å | 1.53Å | |
| C17 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| N19 | C17 | doub | 1.30Å | 1.30Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.32Å | Aromatic |
| C21 | N20 | sing | 1.46Å | 1.44Å | |
| C03 | C11 | sing | 1.46Å | 1.42Å | Aromatic |
| C06 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C12 | N20 | sing | 1.35Å | 1.32Å | Aromatic |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.3° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.5° | 109.5° |
| C01 | C02 | H021 | 108.5° | 109.5° |
| C02 | C03 | C04 | 118.9° | 126.5° |
| C02 | C03 | C11 | 134.8° | 126.6° |
| C03 | C02 | H022 | 108.5° | 109.5° |
| C03 | C02 | H021 | 108.5° | 109.5° |
| C03 | C04 | N05 | 110.3° | 109.9° |
| C04 | C03 | C11 | 106.3° | 106.8° |
| C03 | C04 | H041 | 124.9° | 125.0° |
| C04 | N05 | C06 | 109.1° | 110.1° |
| N05 | C04 | H041 | 124.9° | 125.0° |
| C04 | N05 | H051 | 125.4° | 124.9° |
| N05 | C06 | N07 | 129.2° | 133.0° |
| N05 | C06 | C11 | 109.8° | 106.9° |
| C06 | N05 | H051 | 125.4° | 125.0° |
| C06 | N07 | C08 | 122.0° | 121.9° |
| N07 | C06 | C11 | 121.0° | 120.1° |
| N07 | C08 | C09 | 121.9° | 121.3° |
| N07 | C08 | H081 | 119.1° | 119.3° |
| C08 | C09 | C10 | 117.8° | 119.1° |
| C08 | C09 | C12 | 118.2° | 120.5° |
| C09 | C08 | H081 | 119.1° | 119.3° |
| C11 | C10 | C09 | 119.1° | 117.9° |
| C10 | C11 | C03 | 137.3° | 134.1° |
| C10 | C11 | C06 | 118.3° | 119.6° |
| C11 | C10 | H101 | 120.4° | 121.1° |
| C10 | C09 | C12 | 124.0° | 120.4° |
| C09 | C10 | H101 | 120.5° | 121.0° |
| C09 | C12 | C13 | 124.1° | 126.4° |
| C09 | C12 | N20 | 130.4° | 126.5° |
| C12 | C13 | C14 | 128.3° | 126.5° |
| C12 | C13 | C17 | 105.9° | 107.0° |
| C13 | C12 | N20 | 105.5° | 107.1° |
| O15 | C14 | O16 | 120.4° | 120.1° |
| O15 | C14 | C13 | 120.6° | 119.9° |
| O16 | C14 | C13 | 119.0° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| C14 | C13 | C17 | 125.8° | 126.6° |
| C13 | C17 | C18 | 126.4° | 125.8° |
| C13 | C17 | N19 | 107.0° | 108.3° |
| C18 | C17 | N19 | 126.6° | 125.8° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.4° |
| C17 | C18 | H181 | 109.5° | 109.4° |
| C17 | N19 | N20 | 110.2° | 109.2° |
| N19 | N20 | C21 | 121.2° | 125.8° |
| N19 | N20 | C12 | 111.3° | 108.4° |
| C21 | N20 | C12 | 127.5° | 125.8° |
| N20 | C21 | H211 | 109.5° | 109.5° |
| N20 | C21 | H213 | 109.5° | 109.5° |
| N20 | C21 | H212 | 109.5° | 109.4° |
| C03 | C11 | C06 | 104.4° | 106.3° |
| H183 | C18 | H182 | 109.5° | 109.6° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H022 | 120.5° | 120.0° |
| C01 | C02 | C03 | H021 | 120.6° | 120.0° |
| C01 | C02 | C03 | C04 | 161.1° | 95.0° |
| C01 | C02 | C03 | C11 | 18.9° | 85.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.3° | 120.0° |
| C02 | C03 | C04 | C11 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 179.9° | 180.0° |
| C02 | C03 | C11 | C10 | 0.6° | 0.0° |
| C02 | C03 | C11 | C06 | 180.0° | 179.7° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | H022 | H021 | 118.3° | 120.0° |
| C02 | C03 | C04 | H041 | 0.1° | 0.0° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C11 | C10 | 179.5° | 180.0° |
| C04 | C03 | C11 | C06 | 0.0° | 0.3° |
| C04 | C03 | C02 | H022 | 78.4° | 145.0° |
| C04 | C03 | C02 | H021 | 40.5° | 25.0° |
| C03 | C04 | N05 | H051 | 179.9° | 179.8° |
| C04 | N05 | C06 | H051 | 180.0° | 179.6° |
| C04 | N05 | C06 | N07 | 180.0° | 180.0° |
| N05 | C04 | C03 | C11 | 0.1° | 0.0° |
| C04 | N05 | C06 | C11 | 0.1° | 0.5° |
| N05 | C06 | N07 | C11 | 179.9° | 179.5° |
| N05 | C06 | N07 | C08 | 179.8° | 179.2° |
| N05 | C06 | C11 | C10 | 179.7° | 179.8° |
| N05 | C06 | C11 | C03 | 0.1° | 0.5° |
| C06 | N05 | C04 | H041 | 179.9° | 179.7° |
| C06 | N07 | C08 | C09 | 0.1° | 0.7° |
| N07 | C06 | C11 | C10 | 0.4° | 0.2° |
| N07 | C06 | C11 | C03 | 180.0° | 179.9° |
| C06 | N07 | C08 | H081 | 179.9° | 180.0° |
| N07 | C06 | N05 | H051 | 0.0° | 0.5° |
| N07 | C08 | C09 | H081 | 180.0° | 179.3° |
| N07 | C08 | C09 | C10 | 0.8° | 0.5° |
| N07 | C08 | C09 | C12 | 178.9° | 179.5° |
| C08 | N07 | C06 | C11 | 0.1° | 0.3° |
| C08 | C09 | C10 | C11 | 1.2° | 0.0° |
| C08 | C09 | C10 | C12 | 178.0° | 180.0° |
| C08 | C09 | C12 | C13 | 48.8° | 45.0° |
| C08 | C09 | C12 | N20 | 131.5° | 135.0° |
| C08 | C09 | C10 | H101 | 178.8° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | C12 | 179.2° | 180.0° |
| C10 | C11 | C03 | C06 | 179.5° | 179.7° |
| C10 | C09 | C12 | C13 | 129.3° | 135.0° |
| C09 | C10 | C11 | C03 | 179.5° | 180.0° |
| C09 | C10 | C11 | C06 | 1.1° | 0.3° |
| C10 | C09 | C12 | N20 | 50.5° | 45.0° |
| C10 | C09 | C08 | H081 | 179.2° | 179.8° |
| C09 | C12 | C13 | N20 | 179.8° | 180.0° |
| C09 | C12 | C13 | C14 | 0.3° | 0.0° |
| C09 | C12 | C13 | C17 | 179.6° | 180.0° |
| C09 | C12 | N20 | N19 | 179.6° | 179.8° |
| C09 | C12 | N20 | C21 | 0.2° | 0.0° |
| C12 | C09 | C10 | H101 | 0.8° | 0.1° |
| C12 | C09 | C08 | H081 | 1.1° | 0.2° |
| C12 | C13 | C14 | O15 | 114.3° | 90.1° |
| C12 | C13 | C14 | O16 | 66.4° | 90.0° |
| C12 | C13 | C14 | C17 | 179.3° | 180.0° |
| C12 | C13 | C17 | C18 | 180.0° | 179.9° |
| C12 | C13 | C17 | N19 | 0.1° | 0.2° |
| C13 | C12 | N20 | N19 | 0.2° | 0.2° |
| C13 | C12 | N20 | C21 | 180.0° | 180.0° |
| O15 | C14 | O16 | C13 | 179.2° | 180.0° |
| O15 | C14 | C13 | C17 | 66.4° | 90.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| O16 | C14 | C13 | C17 | 112.8° | 90.0° |
| C14 | C13 | C17 | C18 | 0.6° | 0.1° |
| C14 | C13 | C17 | N19 | 179.5° | 179.8° |
| C14 | C13 | C12 | N20 | 179.6° | 180.0° |
| C13 | C14 | O16 | H1 | 179.3° | 179.9° |
| C13 | C17 | C18 | N19 | 179.8° | 179.8° |
| C13 | C17 | N19 | N20 | 0.0° | 0.4° |
| C17 | C13 | C12 | N20 | 0.2° | 0.0° |
| C13 | C17 | C18 | H183 | 179.8° | 89.9° |
| C13 | C17 | C18 | H182 | 59.8° | 150.0° |
| C13 | C17 | C18 | H181 | 60.2° | 30.1° |
| C18 | C17 | N19 | N20 | 179.9° | 179.8° |
| C17 | C18 | H183 | H182 | 120.0° | 120.0° |
| C17 | C18 | H183 | H181 | 120.0° | 120.0° |
| C17 | C18 | H182 | H181 | 120.0° | 119.9° |
| C17 | N19 | N20 | C21 | 180.0° | 179.9° |
| C17 | N19 | N20 | C12 | 0.1° | 0.4° |
| N19 | C17 | C18 | H183 | 0.0° | 90.3° |
| N19 | C17 | C18 | H182 | 120.0° | 29.8° |
| N19 | C17 | C18 | H181 | 120.0° | 149.7° |
| N19 | N20 | C21 | C12 | 179.8° | 179.7° |
| N19 | N20 | C21 | H211 | 0.0° | 89.7° |
| N19 | N20 | C21 | H213 | 120.0° | 30.3° |
| N19 | N20 | C21 | H212 | 120.0° | 150.3° |
| N20 | C21 | H211 | H213 | 120.0° | 120.0° |
| N20 | C21 | H211 | H212 | 120.0° | 120.0° |
| N20 | C21 | H213 | H212 | 120.0° | 120.0° |
| C03 | C11 | C10 | H101 | 0.5° | 0.0° |
| C11 | C03 | C02 | H022 | 101.6° | 35.0° |
| C11 | C03 | C02 | H021 | 139.5° | 155.0° |
| C11 | C03 | C04 | H041 | 179.9° | 180.0° |
| C06 | C11 | C10 | H101 | 178.9° | 179.7° |
| C11 | C06 | N05 | H051 | 179.9° | 180.0° |
| C12 | N20 | C21 | H211 | 179.8° | 90.0° |
| C12 | N20 | C21 | H213 | 59.8° | 150.0° |
| C12 | N20 | C21 | H212 | 60.1° | 30.0° |
| H183 | C18 | H182 | H181 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 59.5° | 60.0° |
| H011 | C01 | C02 | H021 | 59.4° | 180.0° |
| H012 | C01 | C02 | H022 | 60.5° | NaN° |
| H012 | C01 | C02 | H021 | 179.4° | 60.0° |
| H013 | C01 | C02 | H022 | 179.5° | 60.0° |
| H013 | C01 | C02 | H021 | 60.6° | 60.0° |
| H041 | C04 | N05 | H051 | 0.1° | 0.2° |
| H211 | C21 | H213 | H212 | 120.0° | 120.0° |
