W9Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.56Å | 1.53Å | |
| C01 | C03 | sing | 1.55Å | 1.50Å | |
| C01 | C04 | sing | 1.51Å | 1.50Å | |
| C02 | C05 | sing | 1.56Å | 1.52Å | |
| C02 | C06 | sing | 1.57Å | 1.50Å | |
| C03 | C07 | sing | 1.56Å | 1.50Å | |
| C06 | C07 | sing | 1.57Å | 1.53Å | |
| C03 | O08 | sing | 1.43Å | 1.51Å | |
| C04 | C09 | sing | 1.48Å | 1.43Å | |
| C04 | N10 | doub | 1.28Å | 1.31Å | |
| O08 | N10 | sing | 1.41Å | 1.41Å | |
| C05 | C11 | sing | 1.55Å | 1.56Å | |
| C07 | C11 | sing | 1.56Å | 1.51Å | |
| C05 | C12 | sing | 1.51Å | 1.53Å | |
| C09 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | O16 | doub | 1.21Å | 1.29Å | |
| C12 | O17 | sing | 1.34Å | 1.29Å | |
| C13 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.72Å | |
| C01 | H22 | sing | 1.09Å | 1.10Å | |
| C02 | H23 | sing | 1.09Å | 1.10Å | |
| C05 | H25 | sing | 1.09Å | 1.10Å | |
| C06 | H27 | sing | 1.09Å | 1.10Å | |
| C06 | H26 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.08Å | 1.08Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C03 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 102.9° | 104.5° |
| C02 | C01 | C04 | 117.0° | 108.5° |
| C01 | C02 | C05 | 109.6° | 104.6° |
| C01 | C02 | C06 | 101.1° | 100.7° |
| C02 | C01 | H22 | 110.0° | 112.9° |
| C01 | C02 | H23 | 113.8° | 115.9° |
| C03 | C01 | C04 | 105.4° | 103.7° |
| C01 | C03 | C07 | 104.1° | 104.5° |
| C01 | C03 | O08 | 102.2° | 103.8° |
| C03 | C01 | H22 | 110.5° | 113.0° |
| C01 | C03 | H24 | 112.5° | 113.1° |
| C01 | C04 | C09 | 127.7° | 125.4° |
| C01 | C04 | N10 | 112.1° | 109.2° |
| C04 | C01 | H22 | 110.5° | 113.4° |
| C05 | C02 | C06 | 102.7° | 100.7° |
| C02 | C05 | C11 | 101.8° | 104.6° |
| C02 | C05 | C12 | 114.1° | 110.4° |
| C05 | C02 | H23 | 114.0° | 115.9° |
| C02 | C05 | H25 | 107.7° | 110.4° |
| C02 | C06 | C07 | 93.3° | 96.1° |
| C06 | C02 | H23 | 114.3° | 116.8° |
| C02 | C06 | H27 | 113.4° | 112.0° |
| C02 | C06 | H26 | 113.3° | 112.1° |
| C03 | C07 | C06 | 101.1° | 100.7° |
| C07 | C03 | O08 | 112.7° | 108.3° |
| C03 | C07 | C11 | 108.9° | 104.5° |
| C03 | C07 | H28 | 114.7° | 116.5° |
| C07 | C03 | H24 | 112.5° | 112.9° |
| C06 | C07 | C11 | 102.3° | 100.7° |
| C07 | C06 | H27 | 113.3° | 112.0° |
| C07 | C06 | H26 | 113.4° | 112.0° |
| C06 | C07 | H28 | 114.1° | 116.2° |
| C03 | O08 | N10 | 110.3° | 109.6° |
| O08 | C03 | H24 | 112.2° | 113.5° |
| C09 | C04 | N10 | 119.5° | 125.4° |
| C04 | C09 | C13 | 123.4° | 120.2° |
| C04 | C09 | C14 | 119.5° | 120.1° |
| C04 | N10 | O08 | 109.4° | 113.7° |
| C05 | C11 | C07 | 102.7° | 104.6° |
| C11 | C05 | C12 | 117.8° | 110.4° |
| C05 | C11 | C15 | 110.7° | 110.4° |
| C11 | C05 | H25 | 107.3° | 110.4° |
| C05 | C11 | H29 | 108.3° | 110.4° |
| C07 | C11 | C15 | 117.1° | 110.4° |
| C11 | C07 | H28 | 114.3° | 115.9° |
| C07 | C11 | H29 | 108.8° | 110.4° |
| C05 | C12 | O16 | 117.3° | 120.0° |
| C05 | C12 | O17 | 117.8° | 120.0° |
| C12 | C05 | H25 | 107.6° | 110.4° |
| C13 | C09 | C14 | 116.7° | 119.7° |
| C09 | C13 | C18 | 122.6° | 119.9° |
| C09 | C13 | H30 | 118.7° | 120.0° |
| C09 | C14 | C19 | 122.4° | 119.8° |
| C09 | C14 | H31 | 118.8° | 120.1° |
| C15 | C11 | H29 | 108.9° | 110.5° |
| C11 | C15 | H33 | 109.5° | 109.5° |
| C11 | C15 | H32 | 109.5° | 109.5° |
| C11 | C15 | H34 | 109.5° | 109.5° |
| O16 | C12 | O17 | 124.8° | 120.0° |
| C12 | O17 | H1 | 109.5° | 117.0° |
| C13 | C18 | C20 | 117.7° | 120.1° |
| C18 | C13 | H30 | 118.7° | 120.1° |
| C13 | C18 | H36 | 121.1° | 120.0° |
| C14 | C19 | C20 | 119.6° | 120.1° |
| C14 | C19 | H37 | 120.2° | 119.9° |
| C19 | C14 | H31 | 118.8° | 120.0° |
| C18 | C20 | C19 | 120.9° | 120.3° |
| C18 | C20 | CL21 | 118.6° | 119.8° |
| C20 | C18 | H36 | 121.2° | 119.9° |
| C19 | C20 | CL21 | 120.5° | 119.9° |
| C20 | C19 | H37 | 120.2° | 120.0° |
| H27 | C06 | H26 | 109.5° | 111.7° |
| H33 | C15 | H32 | 109.5° | 109.4° |
| H33 | C15 | H34 | 109.4° | 109.5° |
| H32 | C15 | H34 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 123.1° | 113.6° |
| C02 | C01 | C03 | H22 | 117.5° | 123.1° |
| C02 | C01 | C04 | H22 | 127.0° | 126.3° |
| C01 | C02 | C05 | C06 | 106.9° | 104.2° |
| C01 | C02 | C05 | H23 | 128.9° | 128.8° |
| C01 | C02 | C06 | H23 | 122.7° | 126.4° |
| C02 | C01 | C03 | C07 | 0.2° | 0.1° |
| C01 | C02 | C06 | C07 | 56.2° | 53.7° |
| C02 | C01 | C03 | O08 | 117.3° | 113.6° |
| C02 | C01 | C04 | C09 | 78.8° | 69.3° |
| C02 | C01 | C04 | N10 | 111.5° | 110.7° |
| C01 | C02 | C05 | C11 | 69.3° | 70.5° |
| C01 | C02 | C05 | C12 | 58.6° | 48.3° |
| C01 | C02 | C05 | H25 | 178.1° | 170.8° |
| C01 | C02 | C06 | H27 | 173.3° | 170.5° |
| C01 | C02 | C06 | H26 | 61.0° | 63.0° |
| C02 | C01 | C03 | H24 | 122.2° | 123.0° |
| C03 | C01 | C04 | H22 | 119.4° | 123.0° |
| C03 | C01 | C02 | C05 | 71.7° | 70.2° |
| C03 | C01 | C02 | C06 | 36.3° | 33.9° |
| C01 | C03 | C07 | O08 | 109.9° | 110.2° |
| C01 | C03 | C07 | H24 | 122.0° | 123.3° |
| C01 | C03 | C07 | C06 | 35.7° | 33.7° |
| C01 | C03 | O08 | H24 | 120.7° | 123.2° |
| C03 | C01 | C04 | C09 | 167.6° | 180.0° |
| C03 | C01 | C04 | N10 | 2.1° | 0.0° |
| C01 | C03 | O08 | N10 | 8.0° | 0.0° |
| C01 | C03 | C07 | C11 | 71.6° | 70.4° |
| C03 | C01 | C02 | H23 | 159.4° | 160.9° |
| C01 | C03 | C07 | H28 | 158.9° | 160.3° |
| C04 | C01 | C02 | C05 | 173.4° | 179.6° |
| C04 | C01 | C02 | C06 | 78.7° | 76.3° |
| C04 | C01 | C03 | C07 | 123.3° | 113.5° |
| C04 | C01 | C03 | O08 | 5.8° | 0.0° |
| C01 | C04 | C09 | N10 | 169.1° | 180.0° |
| C01 | C04 | N10 | O08 | 3.1° | 0.0° |
| C01 | C04 | C09 | C13 | 169.9° | 180.0° |
| C01 | C04 | C09 | C14 | 3.4° | 0.0° |
| C04 | C01 | C02 | H23 | 44.4° | 50.7° |
| C04 | C01 | C03 | H24 | 114.7° | 123.4° |
| C05 | C02 | C06 | H23 | 124.0° | 126.3° |
| C05 | C02 | C06 | C07 | 57.1° | 53.5° |
| C02 | C05 | C11 | C12 | 125.6° | 118.8° |
| C02 | C05 | C11 | H25 | 113.0° | 118.8° |
| C02 | C05 | C11 | C07 | 1.4° | 0.0° |
| C02 | C05 | C12 | H25 | 119.5° | 122.4° |
| C02 | C05 | C11 | C15 | 127.2° | 118.7° |
| C02 | C05 | C12 | O16 | 44.2° | 96.5° |
| C02 | C05 | C12 | O17 | 139.5° | 83.4° |
| C05 | C02 | C01 | H22 | 46.1° | 53.0° |
| C05 | C02 | C06 | H27 | 60.1° | 63.2° |
| C05 | C02 | C06 | H26 | 174.3° | 170.3° |
| C02 | C05 | C11 | H29 | 113.5° | 118.8° |
| C02 | C06 | C07 | C03 | 56.6° | 53.7° |
| C02 | C06 | C07 | H27 | 117.2° | 116.7° |
| C02 | C06 | C07 | H26 | 117.2° | 116.8° |
| C06 | C02 | C05 | C11 | 37.6° | 33.7° |
| C02 | C06 | C07 | C11 | 55.8° | 53.5° |
| C06 | C02 | C05 | C12 | 165.5° | 152.5° |
| C06 | C02 | C01 | H22 | 154.1° | 157.1° |
| C06 | C02 | C05 | H25 | 75.1° | 85.1° |
| C02 | C06 | H27 | H26 | 127.6° | 126.7° |
| C02 | C06 | C07 | H28 | 179.8° | 179.5° |
| C03 | C07 | C06 | C11 | 112.4° | 107.2° |
| C03 | C07 | C06 | H28 | 123.6° | 126.8° |
| C07 | C03 | O08 | H24 | 128.2° | 126.2° |
| C07 | C03 | O08 | N10 | 119.1° | 110.7° |
| C03 | C07 | C11 | C05 | 72.3° | 70.4° |
| C03 | C07 | C11 | H28 | 129.7° | 129.6° |
| C03 | C07 | C11 | C15 | 166.2° | 170.8° |
| C07 | C03 | C01 | H22 | 117.3° | 123.3° |
| C03 | C07 | C06 | H27 | 173.8° | 170.4° |
| C03 | C07 | C06 | H26 | 60.6° | 63.2° |
| C03 | C07 | C11 | H29 | 42.3° | 48.4° |
| C06 | C07 | C03 | O08 | 74.2° | 76.5° |
| C06 | C07 | C11 | C05 | 34.2° | 33.8° |
| C06 | C07 | C11 | H28 | 123.8° | 126.2° |
| C06 | C07 | C11 | C15 | 87.3° | 85.0° |
| C07 | C06 | C02 | H23 | 178.9° | 179.9° |
| C07 | C06 | H27 | H26 | 127.7° | 126.6° |
| C06 | C07 | C11 | H29 | 148.8° | 152.5° |
| C06 | C07 | C03 | H24 | 157.8° | 157.0° |
| C03 | O08 | N10 | C04 | 7.2° | 0.0° |
| O08 | C03 | C07 | C11 | 178.5° | 179.4° |
| O08 | C03 | C01 | H22 | 125.3° | 123.3° |
| O08 | C03 | C07 | H28 | 49.0° | 50.1° |
| C09 | C04 | N10 | O08 | 173.8° | 180.0° |
| C04 | C09 | C13 | C14 | 173.4° | 180.0° |
| C04 | C09 | C13 | C18 | 172.6° | 180.0° |
| C04 | C09 | C14 | C19 | 172.7° | 179.5° |
| C09 | C04 | C01 | H22 | 48.2° | 57.0° |
| C04 | C09 | C13 | H30 | 7.4° | 0.3° |
| C04 | C09 | C14 | H31 | 7.3° | 0.0° |
| N10 | C04 | C09 | C13 | 0.8° | 0.0° |
| N10 | C04 | C09 | C14 | 172.4° | 180.0° |
| N10 | C04 | C01 | H22 | 121.5° | 123.0° |
| N10 | O08 | C03 | H24 | 112.7° | 123.2° |
| C05 | C11 | C07 | C15 | 121.5° | 118.8° |
| C05 | C11 | C07 | H29 | 114.6° | 118.8° |
| C11 | C05 | C12 | H25 | 121.2° | 122.3° |
| C05 | C11 | C15 | H29 | 118.9° | 122.4° |
| C11 | C05 | C12 | O16 | 163.5° | 18.7° |
| C11 | C05 | C12 | O17 | 20.2° | 161.4° |
| C11 | C05 | C02 | H23 | 161.8° | 160.7° |
| C05 | C11 | C07 | H28 | 158.0° | 160.0° |
| C05 | C11 | C15 | H33 | 180.0° | 58.6° |
| C05 | C11 | C15 | H32 | 60.0° | 178.5° |
| C05 | C11 | C15 | H34 | 60.0° | 61.5° |
| C07 | C11 | C05 | C12 | 127.0° | 118.8° |
| C07 | C11 | C15 | H29 | 123.9° | 122.4° |
| C07 | C11 | C05 | H25 | 111.5° | 118.9° |
| C11 | C07 | C06 | H27 | 61.4° | 63.2° |
| C11 | C07 | C06 | H26 | 173.0° | 170.3° |
| C07 | C11 | C15 | H33 | 62.8° | 56.6° |
| C07 | C11 | C15 | H32 | 177.2° | 63.3° |
| C07 | C11 | C15 | H34 | 57.2° | 176.7° |
| C11 | C07 | C03 | H24 | 50.5° | 52.9° |
| C12 | C05 | C11 | C15 | 107.2° | 122.4° |
| C05 | C12 | O16 | O17 | 176.0° | 179.9° |
| C12 | C05 | C02 | H23 | 70.2° | 80.5° |
| C12 | C05 | C11 | H29 | 12.1° | 0.0° |
| C05 | C12 | O17 | H1 | 176.0° | 179.9° |
| C09 | C13 | C18 | H30 | 180.0° | 179.7° |
| C13 | C09 | C14 | C19 | 1.0° | 0.6° |
| C09 | C13 | C18 | C20 | 1.6° | 0.3° |
| C09 | C13 | C18 | H36 | 178.4° | 179.7° |
| C13 | C09 | C14 | H31 | 179.0° | 180.0° |
| C14 | C09 | C13 | C18 | 0.9° | 0.0° |
| C09 | C14 | C19 | H31 | 180.0° | 179.5° |
| C09 | C14 | C19 | C20 | 2.0° | 0.8° |
| C14 | C09 | C13 | H30 | 179.1° | 179.7° |
| C09 | C14 | C19 | H37 | 178.0° | 179.7° |
| C15 | C11 | C05 | H25 | 14.2° | 0.1° |
| C15 | C11 | C07 | H28 | 36.5° | 41.2° |
| C11 | C15 | H33 | H32 | 120.0° | 120.0° |
| C11 | C15 | H33 | H34 | 120.0° | 120.1° |
| C11 | C15 | H32 | H34 | 120.0° | 120.0° |
| O16 | C12 | C05 | H25 | 75.2° | 141.0° |
| O16 | C12 | O17 | H1 | 0.0° | 0.0° |
| O17 | C12 | C05 | H25 | 101.1° | 39.0° |
| C13 | C18 | C20 | H36 | 180.0° | 180.0° |
| C13 | C18 | C20 | C19 | 2.5° | 0.0° |
| C13 | C18 | C20 | CL21 | 179.5° | 180.0° |
| C14 | C19 | C20 | C18 | 2.8° | 0.5° |
| C14 | C19 | C20 | H37 | 180.0° | 179.5° |
| C14 | C19 | C20 | CL21 | 179.4° | 179.5° |
| C18 | C20 | C19 | CL21 | 177.9° | 180.0° |
| C20 | C18 | C13 | H30 | 178.4° | 180.0° |
| C18 | C20 | C19 | H37 | 177.2° | 179.9° |
| C19 | C20 | C18 | H36 | 177.5° | 180.0° |
| C20 | C19 | C14 | H31 | 178.0° | 179.7° |
| CL21 | C20 | C18 | H36 | 0.4° | 0.0° |
| CL21 | C20 | C19 | H37 | 0.6° | 0.1° |
| H22 | C01 | C02 | H23 | 82.8° | 75.8° |
| H22 | C01 | C03 | H24 | 4.7° | 0.1° |
| H23 | C02 | C05 | H25 | 49.2° | 41.9° |
| H23 | C02 | C06 | H27 | 63.9° | 63.1° |
| H23 | C02 | C06 | H26 | 61.7° | 63.4° |
| H25 | C05 | C11 | H29 | 133.5° | 122.3° |
| H27 | C06 | C07 | H28 | 62.7° | 62.8° |
| H26 | C06 | C07 | H28 | 63.0° | 63.7° |
| H28 | C07 | C11 | H29 | 87.4° | 81.3° |
| H28 | C07 | C03 | H24 | 79.1° | 76.4° |
| H29 | C11 | C15 | H33 | 61.1° | 179.1° |
| H29 | C11 | C15 | H32 | 58.9° | 59.1° |
| H29 | C11 | C15 | H34 | 178.9° | 60.9° |
| H30 | C13 | C18 | H36 | 1.6° | 0.0° |
| H33 | C15 | H32 | H34 | 120.0° | 120.0° |
| H37 | C19 | C14 | H31 | 2.0° | 0.2° |
