WQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| N01 | C05 | sing | 1.39Å | 1.41Å | |
| C04 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.44Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C08 | sing | 1.48Å | 1.42Å | |
| C08 | N09 | doub | 1.32Å | 1.27Å | Aromatic |
| N09 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.32Å | Aromatic |
| C08 | O12 | sing | 1.34Å | 1.40Å | Aromatic |
| N11 | O12 | sing | 1.21Å | 1.43Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.43Å | |
| C03 | CL14 | sing | 1.74Å | 1.73Å | |
| N01 | C15 | sing | 1.35Å | 1.38Å | |
| C15 | C16 | sing | 1.48Å | 1.45Å | |
| C15 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | doub | 1.34Å | 1.37Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | sing | 1.55Å | 1.60Å | |
| C16 | C21 | sing | 1.51Å | 1.48Å | |
| C20 | C21 | sing | 1.55Å | 1.50Å | |
| C18 | C22 | sing | 1.48Å | 1.47Å | |
| C22 | O23 | doub | 1.21Å | 1.25Å | |
| C22 | O24 | sing | 1.35Å | 1.29Å | |
| C02 | H26 | sing | 1.08Å | 1.08Å | |
| C04 | H27 | sing | 1.08Å | 1.08Å | |
| C07 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| N01 | H25 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 118.9° | 120.4° |
| C03 | C02 | C07 | 126.7° | 120.3° |
| C02 | C03 | CL14 | 119.0° | 119.8° |
| C03 | C02 | H26 | 116.7° | 119.9° |
| C03 | C04 | C05 | 118.2° | 120.1° |
| C04 | C03 | CL14 | 121.8° | 119.8° |
| C03 | C04 | H27 | 120.9° | 120.0° |
| N01 | C05 | C04 | 119.2° | 120.2° |
| N01 | C05 | C06 | 119.0° | 120.1° |
| C05 | N01 | C15 | 130.9° | 120.0° |
| C05 | N01 | H25 | 114.5° | 120.0° |
| C04 | C05 | C06 | 121.8° | 119.7° |
| C05 | C04 | H27 | 120.9° | 120.0° |
| C05 | C06 | C07 | 121.9° | 119.6° |
| C05 | C06 | C08 | 122.3° | 120.2° |
| C02 | C07 | C06 | 111.7° | 119.9° |
| C07 | C02 | H26 | 116.7° | 119.8° |
| C02 | C07 | H28 | 124.1° | 120.0° |
| C07 | C06 | C08 | 115.8° | 120.2° |
| C06 | C07 | H28 | 124.2° | 120.1° |
| C06 | C08 | N09 | 132.7° | 126.7° |
| C06 | C08 | O12 | 115.8° | 126.7° |
| C08 | N09 | C10 | 107.8° | 105.6° |
| N09 | C08 | O12 | 111.4° | 106.6° |
| N09 | C10 | N11 | 110.3° | 107.6° |
| N09 | C10 | C13 | 126.3° | 126.2° |
| C10 | N11 | O12 | 106.6° | 110.5° |
| N11 | C10 | C13 | 123.4° | 126.2° |
| C08 | O12 | N11 | 103.8° | 109.7° |
| C10 | C13 | H30 | 109.5° | 109.5° |
| C10 | C13 | H31 | 109.5° | 109.5° |
| C10 | C13 | H29 | 109.5° | 109.5° |
| N01 | C15 | C16 | 112.0° | 120.0° |
| N01 | C15 | O17 | 119.0° | 120.0° |
| C15 | N01 | H25 | 114.6° | 120.0° |
| C16 | C15 | O17 | 129.0° | 120.0° |
| C15 | C16 | C18 | 119.0° | 124.7° |
| C15 | C16 | C21 | 128.1° | 124.7° |
| C16 | C18 | C19 | 109.1° | 110.5° |
| C18 | C16 | C21 | 112.9° | 110.5° |
| C16 | C18 | C22 | 124.1° | 124.8° |
| C18 | C19 | C20 | 104.4° | 104.9° |
| C19 | C18 | C22 | 125.8° | 124.7° |
| C18 | C19 | H32 | 110.7° | 110.4° |
| C18 | C19 | H33 | 110.7° | 110.3° |
| C19 | C20 | C21 | 103.5° | 101.8° |
| C20 | C19 | H32 | 110.7° | 110.3° |
| C20 | C19 | H33 | 110.7° | 110.3° |
| C19 | C20 | H34 | 110.9° | 110.9° |
| C19 | C20 | H35 | 110.9° | 111.0° |
| C16 | C21 | C20 | 105.7° | 104.8° |
| C16 | C21 | H36 | 110.4° | 110.4° |
| C16 | C21 | H37 | 110.4° | 110.4° |
| C21 | C20 | H34 | 110.9° | 111.1° |
| C21 | C20 | H35 | 111.0° | 110.8° |
| C20 | C21 | H36 | 110.4° | 110.5° |
| C20 | C21 | H37 | 110.4° | 110.3° |
| C18 | C22 | O23 | 122.1° | 120.0° |
| C18 | C22 | O24 | 115.3° | 120.0° |
| O23 | C22 | O24 | 121.9° | 120.0° |
| C22 | O24 | H1 | 109.5° | 117.1° |
| H30 | C13 | H31 | 109.5° | 109.5° |
| H30 | C13 | H29 | 109.4° | 109.4° |
| H31 | C13 | H29 | 109.5° | 109.5° |
| H32 | C19 | H33 | 109.5° | 110.4° |
| H34 | C20 | H35 | 109.5° | 110.9° |
| H36 | C21 | H37 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | CL14 | 174.0° | 180.0° |
| C02 | C03 | C04 | C05 | 9.7° | 0.1° |
| C03 | C02 | C07 | H26 | 180.0° | 179.7° |
| C03 | C02 | C07 | C06 | 5.0° | 0.0° |
| C02 | C03 | C04 | H27 | 170.2° | 180.0° |
| C03 | C02 | C07 | H28 | 175.0° | 180.0° |
| C03 | C04 | C05 | N01 | 171.4° | 179.9° |
| C03 | C04 | C05 | H27 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 6.9° | 0.1° |
| C04 | C03 | C02 | C07 | 9.4° | 0.0° |
| C04 | C03 | C02 | H26 | 170.6° | 179.8° |
| N01 | C05 | C04 | C06 | 178.2° | 180.0° |
| N01 | C05 | C06 | C07 | 175.5° | 179.9° |
| N01 | C05 | C06 | C08 | 5.6° | 0.0° |
| C05 | N01 | C15 | H25 | 180.0° | 179.9° |
| C05 | N01 | C15 | C16 | 179.7° | 174.4° |
| C05 | N01 | C15 | O17 | 1.9° | 5.5° |
| N01 | C05 | C04 | H27 | 8.6° | 0.0° |
| C04 | C05 | C06 | C07 | 2.8° | 0.0° |
| C04 | C05 | C06 | C08 | 176.1° | 180.0° |
| C05 | C04 | C03 | CL14 | 176.3° | 180.0° |
| C04 | C05 | N01 | C15 | 13.0° | 25.1° |
| C04 | C05 | N01 | H25 | 166.9° | 155.0° |
| C05 | C06 | C07 | C02 | 1.5° | 0.0° |
| C05 | C06 | C07 | C08 | 179.0° | 179.9° |
| C05 | C06 | C08 | N09 | 9.2° | 180.0° |
| C05 | C06 | C08 | O12 | 173.7° | 0.1° |
| C06 | C05 | N01 | C15 | 168.7° | 155.0° |
| C06 | C05 | C04 | H27 | 173.1° | 180.0° |
| C05 | C06 | C07 | H28 | 178.5° | 180.0° |
| C06 | C05 | N01 | H25 | 11.3° | 25.0° |
| C02 | C07 | C06 | H28 | 180.0° | 179.9° |
| C02 | C07 | C06 | C08 | 177.5° | 179.9° |
| C07 | C02 | C03 | CL14 | 176.4° | 180.0° |
| C07 | C06 | C08 | N09 | 171.8° | 0.1° |
| C07 | C06 | C08 | O12 | 5.3° | 180.0° |
| C06 | C07 | C02 | H26 | 175.0° | 179.8° |
| C06 | C08 | N09 | O12 | 177.2° | 179.9° |
| C06 | C08 | N09 | C10 | 179.6° | 180.0° |
| C06 | C08 | O12 | N11 | 179.3° | 180.0° |
| C08 | C06 | C07 | H28 | 2.5° | 0.1° |
| C08 | N09 | C10 | N11 | 3.8° | 0.1° |
| N09 | C08 | O12 | N11 | 1.5° | 0.1° |
| C08 | N09 | C10 | C13 | 179.3° | 180.0° |
| N09 | C10 | N11 | C13 | 177.0° | 179.9° |
| C10 | N09 | C08 | O12 | 3.2° | 0.1° |
| N09 | C10 | N11 | O12 | 2.8° | 0.0° |
| N09 | C10 | C13 | H30 | 0.0° | 90.0° |
| N09 | C10 | C13 | H31 | 120.0° | 149.9° |
| N09 | C10 | C13 | H29 | 120.0° | 29.9° |
| C10 | N11 | O12 | C08 | 0.9° | 0.0° |
| N11 | C10 | C13 | H30 | 176.5° | 90.1° |
| N11 | C10 | C13 | H31 | 56.5° | 30.0° |
| N11 | C10 | C13 | H29 | 63.5° | 150.0° |
| O12 | N11 | C10 | C13 | 179.8° | 180.0° |
| C10 | C13 | H30 | H31 | 120.0° | 120.0° |
| C10 | C13 | H30 | H29 | 120.0° | 119.9° |
| C10 | C13 | H31 | H29 | 120.0° | 120.0° |
| CL14 | C03 | C02 | H26 | 3.6° | 0.2° |
| CL14 | C03 | C04 | H27 | 3.7° | 0.1° |
| N01 | C15 | C16 | O17 | 178.1° | 180.0° |
| N01 | C15 | C16 | C18 | 174.0° | 84.7° |
| N01 | C15 | C16 | C21 | 7.5° | 95.7° |
| C15 | C16 | C18 | C21 | 178.6° | 179.7° |
| C15 | C16 | C18 | C19 | 175.2° | 180.0° |
| C15 | C16 | C21 | C20 | 170.4° | 163.2° |
| C15 | C16 | C18 | C22 | 6.7° | 0.1° |
| C15 | C16 | C21 | H36 | 70.2° | 77.8° |
| C15 | C16 | C21 | H37 | 51.0° | 44.4° |
| C16 | C15 | N01 | H25 | 0.3° | 5.7° |
| O17 | C15 | C16 | C18 | 4.1° | 95.3° |
| O17 | C15 | C16 | C21 | 174.3° | 84.4° |
| O17 | C15 | N01 | H25 | 178.1° | 174.4° |
| C16 | C18 | C19 | C22 | 168.3° | 179.9° |
| C16 | C18 | C19 | C20 | 16.8° | 16.7° |
| C18 | C16 | C21 | C20 | 8.1° | 17.1° |
| C16 | C18 | C22 | O23 | 99.4° | 5.0° |
| C16 | C18 | C22 | O24 | 90.2° | 175.0° |
| C16 | C18 | C19 | H32 | 135.9° | 135.6° |
| C16 | C18 | C19 | H33 | 102.4° | 102.1° |
| C18 | C16 | C21 | H36 | 111.3° | 101.9° |
| C18 | C16 | C21 | H37 | 127.5° | 135.9° |
| C18 | C19 | C20 | H32 | 119.2° | 118.9° |
| C18 | C19 | C20 | H33 | 119.2° | 118.8° |
| C19 | C18 | C16 | C21 | 6.1° | 0.3° |
| C18 | C19 | C20 | C21 | 20.9° | 25.5° |
| C19 | C18 | C22 | O23 | 94.0° | 175.0° |
| C19 | C18 | C22 | O24 | 76.5° | 5.1° |
| C18 | C19 | H32 | H33 | 122.4° | 122.3° |
| C18 | C19 | C20 | H34 | 98.2° | 92.9° |
| C18 | C19 | C20 | H35 | 139.9° | 143.4° |
| C19 | C20 | C21 | C16 | 17.4° | 25.6° |
| C19 | C20 | C21 | H34 | 119.0° | 118.2° |
| C19 | C20 | C21 | H35 | 119.0° | 118.1° |
| C20 | C19 | C18 | C22 | 174.9° | 163.3° |
| C20 | C19 | H32 | H33 | 122.3° | 122.2° |
| C19 | C20 | H34 | H35 | 122.7° | 123.8° |
| C19 | C20 | C21 | H36 | 102.0° | 93.3° |
| C19 | C20 | C21 | H37 | 136.8° | 144.4° |
| C16 | C21 | C20 | H36 | 119.4° | 118.9° |
| C16 | C21 | C20 | H37 | 119.4° | 118.8° |
| C21 | C16 | C18 | C22 | 174.7° | 179.8° |
| C16 | C21 | C20 | H34 | 101.6° | 92.6° |
| C16 | C21 | C20 | H35 | 136.4° | 143.7° |
| C16 | C21 | H36 | H37 | 121.7° | 122.3° |
| C21 | C20 | C19 | H32 | 140.1° | 144.4° |
| C21 | C20 | C19 | H33 | 98.3° | 93.3° |
| C21 | C20 | H34 | H35 | 122.8° | 123.7° |
| C20 | C21 | H36 | H37 | 121.7° | 122.3° |
| C18 | C22 | O23 | O24 | 169.8° | 180.0° |
| C22 | C18 | C19 | H32 | 55.8° | 44.4° |
| C22 | C18 | C19 | H33 | 65.9° | 77.9° |
| C18 | C22 | O24 | H1 | 170.4° | 180.0° |
| O23 | C22 | O24 | H1 | 0.0° | 0.0° |
| H26 | C02 | C07 | H28 | 5.0° | 0.3° |
| H30 | C13 | H31 | H29 | 120.0° | 120.0° |
| H32 | C19 | C20 | H34 | 21.0° | 26.0° |
| H32 | C19 | C20 | H35 | 100.9° | 97.7° |
| H33 | C19 | C20 | H34 | 142.6° | 148.3° |
| H33 | C19 | C20 | H35 | 20.7° | 24.6° |
| H34 | C20 | C21 | H36 | 138.9° | 148.5° |
| H34 | C20 | C21 | H37 | 17.8° | 26.2° |
| H35 | C20 | C21 | H36 | 17.0° | 24.8° |
| H35 | C20 | C21 | H37 | 104.1° | 97.5° |
