WQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.56Å | 1.54Å | |
| C01 | C03 | sing | 1.55Å | 1.52Å | |
| C01 | C04 | sing | 1.51Å | 1.52Å | |
| C02 | C05 | sing | 1.57Å | 1.57Å | |
| C02 | C06 | sing | 1.56Å | 1.54Å | |
| C03 | C07 | sing | 1.56Å | 1.52Å | |
| C03 | C08 | sing | 1.51Å | 1.49Å | |
| C04 | N09 | doub | 1.28Å | 1.31Å | Aromatic |
| C04 | S18 | sing | 1.71Å | 1.72Å | Aromatic |
| C05 | C07 | sing | 1.57Å | 1.54Å | |
| C06 | C11 | sing | 1.55Å | 1.55Å | |
| C07 | C11 | sing | 1.56Å | 1.52Å | |
| C08 | O12 | doub | 1.21Å | 1.27Å | |
| C08 | O13 | sing | 1.34Å | 1.29Å | |
| N09 | C14 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | S18 | sing | 1.76Å | 1.69Å | Aromatic |
| C16 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | H21 | sing | 1.09Å | 1.10Å | |
| C02 | H22 | sing | 1.09Å | 1.10Å | |
| C05 | H24 | sing | 1.09Å | 1.10Å | |
| C05 | H25 | sing | 1.09Å | 1.10Å | |
| C06 | H26 | sing | 1.09Å | 1.10Å | |
| C06 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C03 | H23 | sing | 1.09Å | 1.10Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 102.7° | 104.7° |
| C02 | C01 | C04 | 114.2° | 110.4° |
| C01 | C02 | C05 | 104.3° | 100.6° |
| C01 | C02 | C06 | 106.1° | 104.5° |
| C02 | C01 | H21 | 108.8° | 110.4° |
| C01 | C02 | H22 | 114.6° | 116.0° |
| C03 | C01 | C04 | 112.9° | 110.4° |
| C01 | C03 | C07 | 103.6° | 104.6° |
| C01 | C03 | C08 | 119.6° | 110.4° |
| C03 | C01 | H21 | 109.0° | 110.4° |
| C01 | C03 | H23 | 105.8° | 110.4° |
| C01 | C04 | N09 | 122.6° | 124.2° |
| C01 | C04 | S18 | 122.8° | 124.2° |
| C04 | C01 | H21 | 109.0° | 110.4° |
| C05 | C02 | C06 | 102.0° | 100.6° |
| C02 | C05 | C07 | 91.1° | 96.1° |
| C05 | C02 | H22 | 114.0° | 116.2° |
| C02 | C05 | H24 | 113.9° | 112.1° |
| C02 | C05 | H25 | 113.9° | 112.0° |
| C02 | C06 | C11 | 101.2° | 104.7° |
| C06 | C02 | H22 | 114.6° | 116.5° |
| C02 | C06 | H26 | 111.5° | 110.4° |
| C02 | C06 | H27 | 111.5° | 110.4° |
| C07 | C03 | C08 | 114.8° | 110.4° |
| C03 | C07 | C05 | 102.7° | 100.7° |
| C03 | C07 | C11 | 108.1° | 104.5° |
| C03 | C07 | H28 | 114.2° | 116.5° |
| C07 | C03 | H23 | 105.8° | 110.4° |
| C03 | C08 | O12 | 120.1° | 120.0° |
| C03 | C08 | O13 | 118.1° | 120.0° |
| C08 | C03 | H23 | 106.1° | 110.4° |
| N09 | C04 | S18 | 114.5° | 111.5° |
| C04 | N09 | C14 | 111.5° | 117.9° |
| C04 | S18 | C15 | 89.9° | 90.8° |
| C05 | C07 | C11 | 102.7° | 100.6° |
| C07 | C05 | H24 | 113.9° | 112.0° |
| C07 | C05 | H25 | 113.8° | 112.0° |
| C05 | C07 | H28 | 113.8° | 116.2° |
| C06 | C11 | C07 | 104.2° | 104.6° |
| C11 | C06 | H26 | 111.5° | 110.4° |
| C11 | C06 | H27 | 111.5° | 110.4° |
| C06 | C11 | H30 | 110.8° | 110.4° |
| C06 | C11 | H31 | 110.8° | 110.4° |
| C11 | C07 | H28 | 114.2° | 115.9° |
| C07 | C11 | H30 | 110.8° | 110.4° |
| C07 | C11 | H31 | 110.7° | 110.4° |
| O12 | C08 | O13 | 121.5° | 120.0° |
| C08 | O13 | H1 | 109.5° | 117.0° |
| N09 | C14 | C15 | 113.7° | 111.8° |
| N09 | C14 | C16 | 125.0° | 129.7° |
| C15 | C14 | C16 | 121.3° | 118.5° |
| C14 | C15 | C17 | 119.6° | 120.3° |
| C14 | C15 | S18 | 110.3° | 108.0° |
| C14 | C16 | C19 | 117.4° | 120.4° |
| C14 | C16 | H33 | 121.3° | 119.8° |
| C17 | C15 | S18 | 130.0° | 131.7° |
| C15 | C17 | C20 | 120.1° | 119.9° |
| C15 | C17 | H34 | 120.0° | 120.0° |
| C16 | C19 | C20 | 121.1° | 120.8° |
| C19 | C16 | H33 | 121.3° | 119.8° |
| C16 | C19 | H36 | 119.5° | 119.6° |
| C17 | C20 | C19 | 120.5° | 120.1° |
| C20 | C17 | H34 | 120.0° | 120.0° |
| C17 | C20 | H37 | 119.8° | 120.0° |
| C20 | C19 | H36 | 119.4° | 119.7° |
| C19 | C20 | H37 | 119.8° | 119.9° |
| H24 | C05 | H25 | 109.5° | 111.7° |
| H26 | C06 | H27 | 109.5° | 110.4° |
| H30 | C11 | H31 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 123.4° | 118.8° |
| C02 | C01 | C03 | H21 | 115.3° | 118.8° |
| C02 | C01 | C04 | H21 | 121.9° | 122.4° |
| C01 | C02 | C05 | C06 | 110.2° | 107.1° |
| C01 | C02 | C05 | H22 | 125.7° | 126.1° |
| C01 | C02 | C06 | H22 | 127.4° | 129.4° |
| C02 | C01 | C03 | C07 | 6.2° | 0.0° |
| C02 | C01 | C03 | C08 | 135.6° | 118.8° |
| C02 | C01 | C04 | N09 | 169.7° | 120.0° |
| C02 | C01 | C04 | S18 | 15.1° | 59.7° |
| C01 | C02 | C05 | C07 | 52.3° | 53.5° |
| C01 | C02 | C06 | C11 | 70.2° | 70.3° |
| C01 | C02 | C05 | H24 | 64.4° | 63.2° |
| C01 | C02 | C05 | H25 | 169.1° | 170.3° |
| C01 | C02 | C06 | H26 | 171.2° | 170.9° |
| C01 | C02 | C06 | H27 | 48.5° | 48.5° |
| C02 | C01 | C03 | H23 | 104.9° | 118.8° |
| C03 | C01 | C04 | H21 | 121.3° | 122.3° |
| C03 | C01 | C02 | C05 | 30.2° | 33.7° |
| C03 | C01 | C02 | C06 | 77.0° | 70.3° |
| C01 | C03 | C07 | C08 | 132.2° | 118.8° |
| C01 | C03 | C07 | H23 | 111.1° | 118.8° |
| C01 | C03 | C08 | H23 | 119.3° | 122.3° |
| C03 | C01 | C04 | N09 | 73.5° | 124.8° |
| C03 | C01 | C04 | S18 | 101.8° | 55.6° |
| C01 | C03 | C07 | C05 | 41.3° | 33.8° |
| C01 | C03 | C07 | C11 | 66.7° | 70.3° |
| C01 | C03 | C08 | O12 | 20.5° | 21.8° |
| C01 | C03 | C08 | O13 | 166.3° | 158.2° |
| C03 | C01 | C02 | H22 | 155.5° | 160.0° |
| C01 | C03 | C07 | H28 | 165.0° | 160.4° |
| C04 | C01 | C02 | C05 | 92.4° | 85.0° |
| C04 | C01 | C02 | C06 | 160.3° | 171.0° |
| C04 | C01 | C03 | C07 | 129.6° | 118.8° |
| C04 | C01 | C03 | C08 | 101.0° | 122.4° |
| C01 | C04 | N09 | S18 | 175.6° | 179.7° |
| C01 | C04 | N09 | C14 | 177.1° | 180.0° |
| C01 | C04 | S18 | C15 | 177.1° | 180.0° |
| C04 | C01 | C02 | H22 | 32.9° | 41.3° |
| C04 | C01 | C03 | H23 | 18.5° | 0.0° |
| C05 | C02 | C06 | H22 | 123.7° | 126.6° |
| C02 | C05 | C07 | C03 | 56.1° | 53.6° |
| C02 | C05 | C07 | H24 | 116.8° | 116.8° |
| C02 | C05 | C07 | H25 | 116.8° | 116.7° |
| C05 | C02 | C06 | C11 | 38.7° | 33.8° |
| C02 | C05 | C07 | C11 | 56.0° | 53.5° |
| C05 | C02 | C01 | H21 | 145.6° | 152.6° |
| C02 | C05 | H24 | H25 | 128.7° | 126.7° |
| C05 | C02 | C06 | H26 | 79.9° | 85.0° |
| C05 | C02 | C06 | H27 | 157.4° | 152.5° |
| C02 | C05 | C07 | H28 | 180.0° | 179.6° |
| C06 | C02 | C05 | C07 | 57.9° | 53.6° |
| C02 | C06 | C11 | H26 | 118.6° | 118.8° |
| C02 | C06 | C11 | H27 | 118.7° | 118.8° |
| C02 | C06 | C11 | C07 | 2.5° | 0.0° |
| C06 | C02 | C01 | H21 | 38.4° | 48.5° |
| C06 | C02 | C05 | H24 | 174.7° | 170.3° |
| C06 | C02 | C05 | H25 | 58.9° | 63.2° |
| C02 | C06 | H26 | H27 | 123.9° | 122.4° |
| C02 | C06 | C11 | H30 | 121.7° | 118.8° |
| C02 | C06 | C11 | H31 | 116.7° | 118.8° |
| C07 | C03 | C08 | H23 | 116.5° | 122.5° |
| C03 | C07 | C05 | C11 | 112.1° | 107.1° |
| C03 | C07 | C05 | H28 | 123.9° | 126.8° |
| C03 | C07 | C11 | C06 | 72.8° | 70.3° |
| C03 | C07 | C11 | H28 | 128.3° | 129.7° |
| C07 | C03 | C08 | O12 | 103.6° | 93.4° |
| C07 | C03 | C08 | O13 | 69.6° | 86.6° |
| C07 | C03 | C01 | H21 | 109.1° | 118.8° |
| C03 | C07 | C05 | H24 | 60.7° | 63.2° |
| C03 | C07 | C05 | H25 | 172.9° | 170.3° |
| C03 | C07 | C11 | H30 | 168.1° | 170.9° |
| C03 | C07 | C11 | H31 | 46.4° | 48.5° |
| C08 | C03 | C07 | C05 | 173.6° | 152.5° |
| C08 | C03 | C07 | C11 | 65.5° | 48.5° |
| C03 | C08 | O12 | O13 | 173.0° | 180.0° |
| C08 | C03 | C01 | H21 | 20.3° | 0.0° |
| C08 | C03 | C07 | H28 | 62.8° | 80.8° |
| C03 | C08 | O13 | H1 | 173.1° | 180.0° |
| C04 | N09 | C14 | C15 | 0.7° | 0.1° |
| C04 | N09 | C14 | C16 | 179.6° | 180.0° |
| N09 | C04 | S18 | C15 | 1.5° | 0.3° |
| N09 | C04 | C01 | H21 | 47.8° | 2.5° |
| S18 | C04 | N09 | C14 | 1.6° | 0.3° |
| C04 | S18 | C15 | C14 | 1.0° | 0.3° |
| C04 | S18 | C15 | C17 | 177.4° | 180.0° |
| S18 | C04 | C01 | H21 | 137.0° | 177.9° |
| C05 | C07 | C11 | C06 | 35.3° | 33.7° |
| C05 | C07 | C11 | H28 | 123.7° | 126.3° |
| C07 | C05 | C02 | H22 | 178.0° | 179.7° |
| C07 | C05 | H24 | H25 | 128.7° | 126.6° |
| C05 | C07 | C11 | H30 | 83.9° | 85.1° |
| C05 | C07 | C11 | H31 | 154.5° | 152.6° |
| C05 | C07 | C03 | H23 | 69.8° | 85.0° |
| C06 | C11 | C07 | H30 | 119.2° | 118.8° |
| C06 | C11 | C07 | H31 | 119.2° | 118.8° |
| C11 | C06 | C02 | H22 | 162.3° | 160.4° |
| C11 | C06 | H26 | H27 | 123.9° | 122.3° |
| C06 | C11 | C07 | H28 | 158.9° | 160.0° |
| C06 | C11 | H30 | H31 | 122.4° | 122.4° |
| C11 | C07 | C05 | H24 | 172.8° | 170.3° |
| C11 | C07 | C05 | H25 | 60.8° | 63.2° |
| C07 | C11 | C06 | H26 | 116.1° | 118.8° |
| C07 | C11 | C06 | H27 | 121.2° | 118.8° |
| C07 | C11 | H30 | H31 | 122.4° | 122.3° |
| C11 | C07 | C03 | H23 | 177.8° | 170.9° |
| O12 | C08 | C03 | H23 | 139.9° | 144.2° |
| O12 | C08 | O13 | H1 | 0.0° | 0.0° |
| O13 | C08 | C03 | H23 | 46.9° | 35.9° |
| N09 | C14 | C15 | C16 | 179.7° | 179.9° |
| N09 | C14 | C15 | C17 | 178.2° | 180.0° |
| N09 | C14 | C15 | S18 | 0.4° | 0.2° |
| N09 | C14 | C16 | C19 | 179.9° | 179.9° |
| N09 | C14 | C16 | H33 | 0.1° | 0.1° |
| C14 | C15 | C17 | S18 | 178.3° | 179.7° |
| C15 | C14 | C16 | C19 | 0.3° | 0.0° |
| C14 | C15 | C17 | C20 | 2.7° | 0.3° |
| C15 | C14 | C16 | H33 | 179.7° | 179.9° |
| C14 | C15 | C17 | H34 | 177.3° | 179.7° |
| C16 | C14 | C15 | C17 | 2.1° | 0.1° |
| C16 | C14 | C15 | S18 | 179.3° | 179.7° |
| C14 | C16 | C19 | H33 | 180.0° | 180.0° |
| C14 | C16 | C19 | C20 | 1.0° | 0.3° |
| C14 | C16 | C19 | H36 | 179.0° | 179.9° |
| C15 | C17 | C20 | H34 | 180.0° | 179.9° |
| C15 | C17 | C20 | C19 | 1.4° | 0.6° |
| C15 | C17 | C20 | H37 | 178.6° | 180.0° |
| S18 | C15 | C17 | C20 | 179.0° | 180.0° |
| S18 | C15 | C17 | H34 | 1.0° | 0.1° |
| C16 | C19 | C20 | C17 | 0.5° | 0.7° |
| C16 | C19 | C20 | H36 | 180.0° | 179.6° |
| C16 | C19 | C20 | H37 | 179.5° | 180.0° |
| C17 | C20 | C19 | H37 | 180.0° | 179.4° |
| C17 | C20 | C19 | H36 | 179.6° | 179.7° |
| C20 | C19 | C16 | H33 | 179.0° | 179.7° |
| C19 | C20 | C17 | H34 | 178.5° | 179.3° |
| H21 | C01 | C02 | H22 | 89.1° | 81.2° |
| H21 | C01 | C03 | H23 | 139.8° | 122.3° |
| H22 | C02 | C05 | H24 | 61.3° | 62.9° |
| H22 | C02 | C05 | H25 | 65.2° | 63.6° |
| H22 | C02 | C06 | H26 | 43.7° | 41.6° |
| H22 | C02 | C06 | H27 | 79.0° | 80.9° |
| H24 | C05 | C07 | H28 | 63.2° | 63.6° |
| H25 | C05 | C07 | H28 | 63.2° | 62.9° |
| H26 | C06 | C11 | H30 | 3.0° | 0.0° |
| H26 | C06 | C11 | H31 | 124.7° | 122.4° |
| H27 | C06 | C11 | H30 | 119.7° | 122.4° |
| H27 | C06 | C11 | H31 | 2.0° | 0.0° |
| H28 | C07 | C11 | H30 | 39.8° | 41.2° |
| H28 | C07 | C11 | H31 | 81.9° | 81.1° |
| H28 | C07 | C03 | H23 | 53.9° | 41.6° |
| H33 | C16 | C19 | H36 | 1.0° | 0.1° |
| H34 | C17 | C20 | H37 | 1.4° | 0.1° |
| H36 | C19 | C20 | H37 | 0.4° | 0.4° |
