WQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F37 | C34 | sing | 1.40Å | 1.37Å | |
| F40 | C38 | sing | 1.40Å | 1.38Å | |
| F41 | C38 | sing | 1.40Å | 1.36Å | |
| F35 | C34 | sing | 1.40Å | 1.37Å | |
| C38 | F39 | sing | 1.40Å | 1.37Å | |
| C38 | C33 | sing | 1.53Å | 1.54Å | |
| C34 | F36 | sing | 1.40Å | 1.36Å | |
| C34 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | O42 | sing | 1.43Å | 1.35Å | |
| C33 | C26 | sing | 1.51Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C28 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C24 | C23 | sing | 1.39Å | 1.45Å | Aromatic |
| C23 | N15 | sing | 1.40Å | 1.51Å | |
| C4 | C19 | sing | 1.53Å | 1.57Å | |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.44Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.45Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.47Å | 1.55Å | |
| N15 | S12 | sing | 1.66Å | 1.75Å | |
| C16 | C19 | sing | 1.53Å | 1.58Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | S12 | sing | 1.76Å | 1.86Å | |
| C05 | C06 | sing | 1.38Å | 1.43Å | Aromatic |
| S12 | O13 | doub | 1.42Å | 1.43Å | |
| S12 | O14 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| O42 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F37 | C34 | F35 | 102.6° | 109.5° |
| F37 | C34 | F36 | 101.1° | 109.5° |
| F37 | C34 | C33 | 117.7° | 109.5° |
| F40 | C38 | F41 | 102.4° | 109.5° |
| F40 | C38 | F39 | 103.5° | 109.5° |
| F40 | C38 | C33 | 114.5° | 109.5° |
| F41 | C38 | F39 | 101.7° | 109.4° |
| F41 | C38 | C33 | 117.7° | 109.5° |
| F35 | C34 | F36 | 104.4° | 109.4° |
| F35 | C34 | C33 | 113.0° | 109.5° |
| F39 | C38 | C33 | 115.1° | 109.5° |
| C38 | C33 | C34 | 106.0° | 109.4° |
| C38 | C33 | O42 | 110.9° | 109.5° |
| C38 | C33 | C26 | 113.1° | 109.5° |
| F36 | C34 | C33 | 116.2° | 109.4° |
| C34 | C33 | O42 | 103.3° | 109.5° |
| C34 | C33 | C26 | 112.9° | 109.5° |
| O42 | C33 | C26 | 110.1° | 109.5° |
| C33 | O42 | H23 | 109.5° | 114.0° |
| C33 | C26 | C27 | 118.8° | 119.9° |
| C33 | C26 | C25 | 123.6° | 119.9° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.4° |
| C27 | C26 | C25 | 117.6° | 120.2° |
| C26 | C27 | C28 | 120.6° | 120.1° |
| C26 | C27 | H21 | 119.7° | 119.9° |
| C26 | C25 | C24 | 121.7° | 120.1° |
| C26 | C25 | H20 | 119.1° | 120.0° |
| C27 | C28 | C23 | 122.7° | 119.9° |
| C28 | C27 | H21 | 119.7° | 120.0° |
| C27 | C28 | H22 | 118.7° | 120.1° |
| C2 | C3 | C4 | 115.0° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C2 | C3 | H6 | 108.1° | 109.4° |
| C2 | C3 | H7 | 108.1° | 109.5° |
| C28 | C23 | C24 | 116.1° | 119.9° |
| C28 | C23 | N15 | 120.0° | 120.1° |
| C23 | C28 | H22 | 118.7° | 120.0° |
| C25 | C24 | C23 | 121.4° | 119.9° |
| C25 | C24 | H19 | 119.3° | 120.0° |
| C24 | C25 | H20 | 119.2° | 119.9° |
| C3 | C4 | C19 | 113.4° | 109.5° |
| C4 | C3 | H6 | 108.1° | 109.4° |
| C4 | C3 | H7 | 108.1° | 109.5° |
| C3 | C4 | H8 | 108.5° | 109.5° |
| C3 | C4 | H9 | 108.5° | 109.5° |
| C24 | C23 | N15 | 123.9° | 120.0° |
| C23 | C24 | H19 | 119.3° | 120.1° |
| C23 | N15 | C16 | 114.4° | 120.0° |
| C23 | N15 | S12 | 126.4° | 120.0° |
| C4 | C19 | C16 | 115.7° | 109.5° |
| C19 | C4 | H8 | 108.5° | 109.4° |
| C19 | C4 | H9 | 108.5° | 109.5° |
| C4 | C19 | H17 | 107.9° | 109.5° |
| C4 | C19 | H18 | 107.9° | 109.5° |
| C02 | C03 | C04 | 119.1° | 120.0° |
| C03 | C02 | C01 | 122.2° | 120.0° |
| C03 | C02 | H10 | 118.9° | 120.0° |
| C02 | C03 | H11 | 120.5° | 120.0° |
| C03 | C04 | C05 | 118.2° | 120.0° |
| C04 | C03 | H11 | 120.5° | 120.0° |
| C03 | C04 | H12 | 120.9° | 120.0° |
| C02 | C01 | C06 | 117.9° | 120.0° |
| C02 | C01 | S12 | 122.2° | 119.9° |
| C01 | C02 | H10 | 118.9° | 120.0° |
| C04 | C05 | C06 | 122.5° | 120.1° |
| C05 | C04 | H12 | 120.9° | 120.1° |
| C04 | C05 | H13 | 118.8° | 120.0° |
| C16 | N15 | S12 | 119.1° | 120.0° |
| N15 | C16 | C19 | 113.1° | 109.5° |
| N15 | C16 | H15 | 108.6° | 109.4° |
| N15 | C16 | H16 | 108.6° | 109.5° |
| N15 | S12 | C01 | 107.9° | 107.2° |
| N15 | S12 | O13 | 112.3° | 106.4° |
| N15 | S12 | O14 | 109.1° | 106.4° |
| C19 | C16 | H15 | 108.6° | 109.5° |
| C19 | C16 | H16 | 108.6° | 109.5° |
| C16 | C19 | H17 | 107.9° | 109.5° |
| C16 | C19 | H18 | 107.9° | 109.4° |
| C06 | C01 | S12 | 119.9° | 120.0° |
| C01 | C06 | C05 | 120.1° | 120.0° |
| C01 | C06 | H14 | 120.0° | 120.0° |
| C01 | S12 | O13 | 109.7° | 106.4° |
| C01 | S12 | O14 | 110.0° | 106.4° |
| C06 | C05 | H13 | 118.7° | 120.0° |
| C05 | C06 | H14 | 120.0° | 120.0° |
| O13 | S12 | O14 | 108.0° | 123.2° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F37 | C34 | F35 | F36 | 105.1° | 120.0° |
| F37 | C34 | F35 | C33 | 127.7° | 120.1° |
| F37 | C34 | C33 | C38 | 68.4° | 54.5° |
| F37 | C34 | F36 | C33 | 128.6° | 120.0° |
| F37 | C34 | C33 | O42 | 48.3° | 174.4° |
| F37 | C34 | C33 | C26 | 167.2° | 65.6° |
| F40 | C38 | F41 | F39 | 106.8° | 120.0° |
| F40 | C38 | F41 | C33 | 126.5° | 120.0° |
| F40 | C38 | F39 | C33 | 125.7° | 120.0° |
| F40 | C38 | C33 | C34 | 80.9° | 60.0° |
| F40 | C38 | C33 | O42 | 30.5° | 180.0° |
| F40 | C38 | C33 | C26 | 154.9° | 60.0° |
| F41 | C38 | F39 | C33 | 128.4° | 120.0° |
| F41 | C38 | C33 | C34 | 39.5° | 180.0° |
| F41 | C38 | C33 | O42 | 150.9° | 60.0° |
| F41 | C38 | C33 | C26 | 84.8° | 60.0° |
| F35 | C34 | C33 | C38 | 50.9° | 65.6° |
| F35 | C34 | F36 | C33 | 125.2° | 120.0° |
| F35 | C34 | C33 | O42 | 167.6° | 54.4° |
| F35 | C34 | C33 | C26 | 73.5° | 174.4° |
| F39 | C38 | C33 | C34 | 159.4° | 60.0° |
| F39 | C38 | C33 | O42 | 89.2° | 60.0° |
| F39 | C38 | C33 | C26 | 35.1° | 180.0° |
| C38 | C33 | C34 | F36 | 171.6° | 174.4° |
| C38 | C33 | C34 | O42 | 116.7° | 120.0° |
| C38 | C33 | C34 | C26 | 124.4° | 120.0° |
| C38 | C33 | O42 | C26 | 126.0° | 120.0° |
| C38 | C33 | C26 | C27 | 54.9° | 61.4° |
| C38 | C33 | C26 | C25 | 124.9° | 118.3° |
| C38 | C33 | O42 | H23 | 180.0° | 180.0° |
| F36 | C34 | C33 | O42 | 71.7° | 65.6° |
| F36 | C34 | C33 | C26 | 47.2° | 54.4° |
| C34 | C33 | O42 | C26 | 120.8° | 120.0° |
| C34 | C33 | C26 | C27 | 65.6° | 58.6° |
| C34 | C33 | C26 | C25 | 114.7° | 121.7° |
| C34 | C33 | O42 | H23 | 66.8° | 60.1° |
| O42 | C33 | C26 | C27 | 179.6° | 178.6° |
| O42 | C33 | C26 | C25 | 0.2° | 1.7° |
| C33 | C26 | C27 | C25 | 179.8° | 179.7° |
| C33 | C26 | C27 | C28 | 179.9° | 180.0° |
| C33 | C26 | C25 | C24 | 179.7° | 179.7° |
| C33 | C26 | C25 | H20 | 0.4° | 0.3° |
| C33 | C26 | C27 | H21 | 0.1° | 0.3° |
| C26 | C33 | O42 | H23 | 54.0° | 60.0° |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 53.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.2° | 120.0° |
| C1 | C2 | C3 | H6 | 67.6° | 60.0° |
| C1 | C2 | C3 | H7 | 174.0° | 60.0° |
| C26 | C27 | C28 | H21 | 180.0° | 179.7° |
| C26 | C27 | C28 | C23 | 0.1° | 0.5° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C27 | C26 | C25 | H20 | 179.9° | 180.0° |
| C26 | C27 | C28 | H22 | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.3° |
| C26 | C25 | C24 | H20 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.6° | 0.0° |
| C26 | C25 | C24 | H19 | 179.4° | 180.0° |
| C25 | C26 | C27 | H21 | 179.8° | 180.0° |
| C27 | C28 | C23 | H22 | 180.0° | 179.5° |
| C27 | C28 | C23 | C24 | 0.6° | 0.5° |
| C27 | C28 | C23 | N15 | 178.9° | 179.7° |
| C2 | C3 | C4 | H6 | 120.8° | 119.9° |
| C2 | C3 | C4 | H7 | 120.8° | 120.0° |
| C2 | C3 | C4 | C19 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.3° | 120.0° |
| C2 | C3 | H6 | H7 | 117.5° | 120.0° |
| C2 | C3 | C4 | H8 | 59.7° | 60.0° |
| C2 | C3 | C4 | H9 | 59.2° | 60.0° |
| C28 | C23 | C24 | C25 | 0.9° | 0.2° |
| C28 | C23 | C24 | N15 | 178.2° | 179.8° |
| C28 | C23 | N15 | C16 | 57.3° | 68.4° |
| C28 | C23 | N15 | S12 | 124.7° | 111.5° |
| C28 | C23 | C24 | H19 | 179.1° | 179.8° |
| C23 | C28 | C27 | H21 | 179.9° | 179.7° |
| C25 | C24 | C23 | H19 | 180.0° | 180.0° |
| C25 | C24 | C23 | N15 | 179.0° | 180.0° |
| C3 | C4 | C19 | H8 | 120.6° | 120.0° |
| C3 | C4 | C19 | H9 | 120.6° | 120.0° |
| C3 | C4 | C19 | C16 | 46.2° | 180.0° |
| C4 | C3 | C2 | H4 | 173.8° | 60.0° |
| C4 | C3 | C2 | H5 | 67.4° | 60.0° |
| C4 | C3 | H6 | H7 | 117.5° | 120.0° |
| C3 | C4 | H8 | H9 | 118.2° | 120.0° |
| C3 | C4 | C19 | H17 | 74.7° | 60.0° |
| C3 | C4 | C19 | H18 | 167.2° | 60.0° |
| C24 | C23 | N15 | C16 | 120.8° | 111.8° |
| C24 | C23 | N15 | S12 | 57.2° | 68.2° |
| C23 | C24 | C25 | H20 | 179.4° | 180.0° |
| C24 | C23 | C28 | H22 | 179.4° | 180.0° |
| C23 | N15 | C16 | S12 | 178.2° | 180.0° |
| C23 | N15 | C16 | C19 | 72.7° | 85.0° |
| C23 | N15 | S12 | C01 | 61.9° | 89.6° |
| C23 | N15 | S12 | O13 | 59.1° | 24.0° |
| C23 | N15 | S12 | O14 | 178.7° | 156.9° |
| C23 | N15 | C16 | H15 | 166.8° | 35.0° |
| C23 | N15 | C16 | H16 | 47.9° | 155.0° |
| N15 | C23 | C24 | H19 | 1.0° | 0.0° |
| N15 | C23 | C28 | H22 | 1.1° | 0.3° |
| C4 | C19 | C16 | N15 | 90.8° | 180.0° |
| C4 | C19 | C16 | H17 | 120.9° | 120.0° |
| C4 | C19 | C16 | H18 | 120.9° | 120.0° |
| C19 | C4 | C3 | H6 | 58.9° | 60.1° |
| C19 | C4 | C3 | H7 | 59.5° | 60.0° |
| C19 | C4 | H8 | H9 | 118.2° | 120.0° |
| C4 | C19 | C16 | H15 | 148.6° | 60.0° |
| C4 | C19 | C16 | H16 | 29.7° | 60.0° |
| C4 | C19 | H17 | H18 | 117.1° | 120.0° |
| C02 | C03 | C04 | H11 | 180.0° | 179.9° |
| C03 | C02 | C01 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 2.0° | 0.0° |
| C03 | C02 | C01 | C06 | 0.6° | 0.0° |
| C03 | C02 | C01 | S12 | 179.6° | 179.7° |
| C02 | C03 | C04 | H12 | 178.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.6° | 0.0° |
| C03 | C04 | C05 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 2.4° | 0.1° |
| C04 | C03 | C02 | H10 | 179.5° | 180.0° |
| C03 | C04 | C05 | H13 | 177.6° | 180.0° |
| C02 | C01 | S12 | N15 | 62.9° | 94.9° |
| C02 | C01 | C06 | S12 | 179.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | S12 | O13 | 59.7° | 18.6° |
| C02 | C01 | S12 | O14 | 178.3° | 151.6° |
| C01 | C02 | C03 | H11 | 179.4° | 179.9° |
| C02 | C01 | C06 | H14 | 179.7° | 179.8° |
| C04 | C05 | C06 | C01 | 1.2° | 0.0° |
| C04 | C05 | C06 | H13 | 180.0° | 179.9° |
| C05 | C04 | C03 | H11 | 178.0° | 180.0° |
| C04 | C05 | C06 | H14 | 178.8° | 179.8° |
| N15 | C16 | C19 | H15 | 120.5° | 119.9° |
| N15 | C16 | C19 | H16 | 120.6° | 120.0° |
| C16 | N15 | S12 | C01 | 120.2° | 90.4° |
| C16 | N15 | S12 | O13 | 118.8° | 156.0° |
| C16 | N15 | S12 | O14 | 0.8° | 23.1° |
| N15 | C16 | H15 | H16 | 118.3° | 120.0° |
| N15 | C16 | C19 | H17 | 148.3° | 60.0° |
| N15 | C16 | C19 | H18 | 30.1° | 60.0° |
| S12 | N15 | C16 | C19 | 105.5° | 95.0° |
| N15 | S12 | C01 | C06 | 118.2° | 84.8° |
| N15 | S12 | C01 | O13 | 122.6° | 113.5° |
| N15 | S12 | C01 | O14 | 118.8° | 113.5° |
| N15 | S12 | O13 | O14 | 120.2° | 122.9° |
| S12 | N15 | C16 | H15 | 15.1° | 145.0° |
| S12 | N15 | C16 | H16 | 134.0° | 25.0° |
| C16 | C19 | C4 | H8 | 166.8° | 60.0° |
| C16 | C19 | C4 | H9 | 74.3° | 60.0° |
| C19 | C16 | H15 | H16 | 118.4° | 120.0° |
| C16 | C19 | H17 | H18 | 117.2° | 120.0° |
| C01 | C06 | C05 | H14 | 180.0° | 179.8° |
| C06 | C01 | S12 | O13 | 119.2° | 161.7° |
| C06 | C01 | S12 | O14 | 0.6° | 28.7° |
| C06 | C01 | C02 | H10 | 179.4° | 180.0° |
| C01 | C06 | C05 | H13 | 178.8° | 180.0° |
| S12 | C01 | C06 | C05 | 179.3° | 179.7° |
| C01 | S12 | O13 | O14 | 119.8° | 123.0° |
| S12 | C01 | C02 | H10 | 0.4° | 0.3° |
| S12 | C01 | C06 | H14 | 0.7° | 0.1° |
| C06 | C05 | C04 | H12 | 177.6° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.4° | 60.0° |
| H1 | C1 | C2 | H5 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 60.6° | 60.0° |
| H2 | C1 | C2 | H5 | 179.4° | 180.0° |
| H3 | C1 | C2 | H4 | 179.4° | 179.9° |
| H3 | C1 | C2 | H5 | 60.6° | 60.0° |
| H4 | C2 | C3 | H6 | 53.0° | 179.9° |
| H4 | C2 | C3 | H7 | 65.4° | 60.0° |
| H5 | C2 | C3 | H6 | 171.8° | 60.0° |
| H5 | C2 | C3 | H7 | 53.4° | 180.0° |
| H6 | C3 | C4 | H8 | 179.5° | 180.0° |
| H6 | C3 | C4 | H9 | 61.7° | 60.0° |
| H7 | C3 | C4 | H8 | 61.1° | 60.0° |
| H7 | C3 | C4 | H9 | 180.0° | NaN° |
| H8 | C4 | C19 | H17 | 45.9° | 180.0° |
| H8 | C4 | C19 | H18 | 72.3° | 60.0° |
| H9 | C4 | C19 | H17 | 164.8° | 60.0° |
| H9 | C4 | C19 | H18 | 46.6° | 180.0° |
| H10 | C02 | C03 | H11 | 0.6° | 0.1° |
| H11 | C03 | C04 | H12 | 2.0° | 0.0° |
| H12 | C04 | C05 | H13 | 2.4° | 0.0° |
| H13 | C05 | C06 | H14 | 1.2° | 0.2° |
| H15 | C16 | C19 | H17 | 27.7° | 180.0° |
| H15 | C16 | C19 | H18 | 90.5° | 60.0° |
| H16 | C16 | C19 | H17 | 91.2° | 60.0° |
| H16 | C16 | C19 | H18 | 150.6° | 180.0° |
| H19 | C24 | C25 | H20 | 0.7° | 0.0° |
| H21 | C27 | C28 | H22 | 0.1° | 0.2° |
