WPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.37Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.45Å | 1.48Å | Aromatic |
| C03 | C04 | doub | 1.33Å | 1.43Å | Aromatic |
| C01 | S05 | sing | 1.70Å | 1.67Å | Aromatic |
| C04 | S05 | sing | 1.75Å | 1.63Å | Aromatic |
| C02 | C06 | sing | 1.46Å | 1.45Å | |
| C06 | O07 | sing | 1.35Å | 1.36Å | |
| C06 | O08 | doub | 1.22Å | 1.22Å | |
| O07 | C09 | sing | 1.45Å | 1.41Å | |
| C09 | C10 | sing | 1.53Å | 1.49Å | |
| C01 | N11 | sing | 1.38Å | 1.38Å | |
| N11 | C12 | sing | 1.35Å | 1.38Å | |
| C12 | O13 | doub | 1.21Å | 1.24Å | |
| C14 | O15 | doub | 1.21Å | 1.27Å | |
| C14 | O16 | sing | 1.35Å | 1.27Å | |
| C12 | C17 | sing | 1.48Å | 1.46Å | |
| C14 | C18 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | doub | 1.34Å | 1.35Å | |
| C18 | C19 | sing | 1.51Å | 1.47Å | |
| C19 | C20 | sing | 1.55Å | 1.56Å | |
| C17 | C21 | sing | 1.51Å | 1.48Å | |
| C20 | C21 | sing | 1.54Å | 1.53Å | |
| C04 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C03 | H22 | sing | 1.08Å | 1.08Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| N11 | H29 | 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 | 109.6° | 112.8° |
| C02 | C01 | S05 | 113.8° | 110.7° |
| C01 | C02 | C06 | 130.2° | 123.6° |
| C02 | C01 | N11 | 121.0° | 124.7° |
| C02 | C03 | C04 | 108.1° | 113.2° |
| C03 | C02 | C06 | 120.1° | 123.6° |
| C02 | C03 | H22 | 125.9° | 123.4° |
| C03 | C04 | S05 | 115.1° | 110.8° |
| C03 | C04 | H23 | 122.4° | 124.6° |
| C04 | C03 | H22 | 125.9° | 123.4° |
| C01 | S05 | C04 | 93.3° | 92.6° |
| S05 | C01 | N11 | 125.1° | 124.6° |
| S05 | C04 | H23 | 122.4° | 124.6° |
| C02 | C06 | O07 | 114.9° | 120.0° |
| C02 | C06 | O08 | 123.4° | 120.0° |
| O07 | C06 | O08 | 121.7° | 120.0° |
| C06 | O07 | C09 | 116.9° | 117.0° |
| O07 | C09 | C10 | 109.2° | 109.5° |
| O07 | C09 | H25 | 109.5° | 109.5° |
| O07 | C09 | H24 | 109.6° | 109.4° |
| C09 | C10 | H28 | 109.5° | 109.5° |
| C09 | C10 | H26 | 109.5° | 109.5° |
| C09 | C10 | H27 | 109.5° | 109.5° |
| C10 | C09 | H25 | 109.6° | 109.5° |
| C10 | C09 | H24 | 109.5° | 109.5° |
| C01 | N11 | C12 | 123.4° | 120.0° |
| C01 | N11 | H29 | 118.2° | 120.0° |
| N11 | C12 | O13 | 119.6° | 120.0° |
| N11 | C12 | C17 | 114.0° | 120.0° |
| C12 | N11 | H29 | 118.3° | 120.0° |
| O13 | C12 | C17 | 126.4° | 120.0° |
| O15 | C14 | O16 | 123.0° | 120.0° |
| O15 | C14 | C18 | 122.5° | 120.0° |
| O16 | C14 | C18 | 114.5° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| C12 | C17 | C18 | 122.9° | 124.8° |
| C12 | C17 | C21 | 125.3° | 124.7° |
| C14 | C18 | C17 | 126.4° | 124.7° |
| C14 | C18 | C19 | 121.7° | 124.8° |
| C17 | C18 | C19 | 111.7° | 110.6° |
| C18 | C17 | C21 | 111.7° | 110.5° |
| C18 | C19 | C20 | 104.9° | 104.9° |
| C18 | C19 | H31 | 110.6° | 110.4° |
| C18 | C19 | H32 | 110.6° | 110.4° |
| C19 | C20 | C21 | 104.0° | 101.9° |
| C20 | C19 | H31 | 110.6° | 110.4° |
| C20 | C19 | H32 | 110.6° | 110.4° |
| C19 | C20 | H34 | 110.8° | 111.0° |
| C19 | C20 | H33 | 110.8° | 111.0° |
| C17 | C21 | C20 | 105.3° | 104.9° |
| C17 | C21 | H36 | 110.5° | 110.3° |
| C17 | C21 | H35 | 110.5° | 110.4° |
| C21 | C20 | H34 | 110.8° | 111.0° |
| C21 | C20 | H33 | 110.8° | 110.9° |
| C20 | C21 | H36 | 110.5° | 110.4° |
| C20 | C21 | H35 | 110.5° | 110.4° |
| H28 | C10 | H26 | 109.5° | 109.4° |
| H28 | C10 | H27 | 109.4° | 109.5° |
| H26 | C10 | H27 | 109.5° | 109.5° |
| H31 | C19 | H32 | 109.4° | 110.4° |
| H34 | C20 | H33 | 109.5° | 110.8° |
| H36 | C21 | H35 | 109.4° | 110.4° |
| H25 | C09 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C06 | 178.1° | 180.0° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C02 | C01 | S05 | N11 | 178.7° | 179.7° |
| C02 | C01 | S05 | C04 | 0.9° | 0.0° |
| C01 | C02 | C06 | O07 | 8.5° | 179.9° |
| C01 | C02 | C06 | O08 | 174.4° | 0.0° |
| C02 | C01 | N11 | C12 | 175.5° | 180.0° |
| C01 | C02 | C03 | H22 | 179.7° | 180.0° |
| C02 | C01 | N11 | H29 | 4.5° | 0.1° |
| C02 | C03 | C04 | H22 | 180.0° | 180.0° |
| C03 | C02 | C01 | S05 | 0.8° | 0.0° |
| C02 | C03 | C04 | S05 | 0.4° | 0.0° |
| C03 | C02 | C06 | O07 | 173.9° | 0.0° |
| C03 | C02 | C06 | O08 | 3.3° | 180.0° |
| C03 | C02 | C01 | N11 | 177.9° | 179.7° |
| C02 | C03 | C04 | H23 | 179.7° | 179.9° |
| C03 | C04 | S05 | C01 | 0.7° | 0.0° |
| C03 | C04 | S05 | H23 | 180.0° | 179.9° |
| C04 | C03 | C02 | C06 | 178.3° | 180.0° |
| S05 | C01 | C02 | C06 | 178.6° | 180.0° |
| S05 | C01 | N11 | C12 | 5.9° | 0.3° |
| C01 | S05 | C04 | H23 | 179.3° | 179.9° |
| S05 | C01 | N11 | H29 | 174.1° | 179.7° |
| C04 | S05 | C01 | N11 | 177.8° | 179.7° |
| S05 | C04 | C03 | H22 | 179.6° | 180.0° |
| C02 | C06 | O07 | O08 | 177.2° | 179.9° |
| C02 | C06 | O07 | C09 | 177.5° | 180.0° |
| C06 | C02 | C01 | N11 | 0.1° | 0.3° |
| C06 | C02 | C03 | H22 | 1.7° | 0.0° |
| C06 | O07 | C09 | C10 | 178.9° | 180.0° |
| C06 | O07 | C09 | H25 | 61.1° | 60.0° |
| C06 | O07 | C09 | H24 | 59.0° | 60.0° |
| O08 | C06 | O07 | C09 | 0.4° | 0.1° |
| O07 | C09 | C10 | H25 | 119.9° | 120.0° |
| O07 | C09 | C10 | H24 | 120.0° | 120.0° |
| O07 | C09 | C10 | H28 | 180.0° | 60.0° |
| O07 | C09 | C10 | H26 | 60.0° | 60.0° |
| O07 | C09 | C10 | H27 | 60.0° | 180.0° |
| O07 | C09 | H25 | H24 | 120.1° | 120.0° |
| C09 | C10 | H28 | H26 | 120.0° | 120.0° |
| C09 | C10 | H28 | H27 | 120.0° | 120.0° |
| C09 | C10 | H26 | H27 | 120.0° | 120.0° |
| C10 | C09 | H25 | H24 | 120.1° | 120.0° |
| C01 | N11 | C12 | H29 | 180.0° | 180.0° |
| C01 | N11 | C12 | O13 | 1.8° | 0.0° |
| C01 | N11 | C12 | C17 | 176.1° | 180.0° |
| N11 | C12 | O13 | C17 | 177.7° | 180.0° |
| N11 | C12 | C17 | C18 | 173.5° | 75.7° |
| N11 | C12 | C17 | C21 | 2.8° | 104.6° |
| O13 | C12 | C17 | C18 | 4.3° | 104.3° |
| O13 | C12 | C17 | C21 | 179.5° | 75.4° |
| O13 | C12 | N11 | H29 | 178.2° | 180.0° |
| O15 | C14 | O16 | C18 | 178.2° | 180.0° |
| O15 | C14 | C18 | C17 | 86.9° | 5.5° |
| O15 | C14 | C18 | C19 | 97.9° | 174.5° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| O16 | C14 | C18 | C17 | 91.2° | 174.5° |
| O16 | C14 | C18 | C19 | 84.0° | 5.5° |
| C12 | C17 | C18 | C14 | 0.8° | 0.3° |
| C12 | C17 | C18 | C21 | 176.7° | 179.8° |
| C12 | C17 | C18 | C19 | 176.4° | 179.7° |
| C12 | C17 | C21 | C20 | 174.0° | 163.6° |
| C12 | C17 | C21 | H36 | 66.6° | 77.6° |
| C12 | C17 | C21 | H35 | 54.6° | 44.7° |
| C17 | C12 | N11 | H29 | 3.9° | 0.0° |
| C14 | C18 | C17 | C19 | 175.6° | 180.0° |
| C14 | C18 | C19 | C20 | 174.5° | 163.3° |
| C14 | C18 | C17 | C21 | 176.0° | 180.0° |
| C14 | C18 | C19 | H31 | 55.2° | 44.4° |
| C14 | C18 | C19 | H32 | 66.3° | 77.9° |
| C18 | C14 | O16 | H1 | 178.2° | 180.0° |
| C17 | C18 | C19 | C20 | 9.7° | 16.7° |
| C18 | C17 | C21 | C20 | 9.4° | 16.7° |
| C17 | C18 | C19 | H31 | 129.0° | 135.6° |
| C17 | C18 | C19 | H32 | 109.6° | 102.1° |
| C18 | C17 | C21 | H36 | 110.0° | 102.2° |
| C18 | C17 | C21 | H35 | 128.7° | 135.6° |
| C18 | C19 | C20 | H31 | 119.3° | 118.9° |
| C18 | C19 | C20 | H32 | 119.3° | 118.9° |
| C19 | C18 | C17 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | C21 | 14.6° | 25.3° |
| C18 | C19 | H31 | H32 | 122.1° | 122.2° |
| C18 | C19 | C20 | H34 | 104.5° | 92.9° |
| C18 | C19 | C20 | H33 | 133.7° | 143.5° |
| C19 | C20 | C21 | C17 | 14.4° | 25.3° |
| C19 | C20 | C21 | H34 | 119.1° | 118.2° |
| C19 | C20 | C21 | H33 | 119.1° | 118.2° |
| C20 | C19 | H31 | H32 | 122.1° | 122.3° |
| C19 | C20 | H34 | H33 | 122.5° | 123.7° |
| C19 | C20 | C21 | H36 | 105.0° | 93.5° |
| C19 | C20 | C21 | H35 | 133.7° | 144.2° |
| C17 | C21 | C20 | H36 | 119.4° | 118.8° |
| C17 | C21 | C20 | H35 | 119.4° | 118.9° |
| C17 | C21 | C20 | H34 | 104.8° | 92.9° |
| C17 | C21 | C20 | H33 | 133.5° | 143.5° |
| C17 | C21 | H36 | H35 | 121.9° | 122.3° |
| C21 | C20 | C19 | H31 | 133.9° | 144.2° |
| C21 | C20 | C19 | H32 | 104.7° | 93.5° |
| C21 | C20 | H34 | H33 | 122.5° | 123.7° |
| C20 | C21 | H36 | H35 | 121.9° | 122.3° |
| H23 | C04 | C03 | H22 | 0.4° | 0.1° |
| H28 | C10 | H26 | H27 | 120.0° | 120.0° |
| H28 | C10 | C09 | H25 | 60.1° | 60.0° |
| H28 | C10 | C09 | H24 | 60.0° | 180.0° |
| H26 | C10 | C09 | H25 | 179.9° | 180.0° |
| H26 | C10 | C09 | H24 | 60.0° | 60.0° |
| H27 | C10 | C09 | H25 | 59.9° | 60.0° |
| H27 | C10 | C09 | H24 | 180.0° | 60.0° |
| H31 | C19 | C20 | H34 | 14.7° | 26.0° |
| H31 | C19 | C20 | H33 | 107.0° | 97.7° |
| H32 | C19 | C20 | H34 | 136.2° | 148.2° |
| H32 | C19 | C20 | H33 | 14.4° | 24.6° |
| H34 | C20 | C21 | H36 | 135.9° | 148.3° |
| H34 | C20 | C21 | H35 | 14.6° | 26.0° |
| H33 | C20 | C21 | H36 | 14.1° | 24.6° |
| H33 | C20 | C21 | H35 | 107.1° | 97.7° |
