WJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C03 | sing | 1.53Å | 1.52Å | |
| C01 | S04 | sing | 1.82Å | 1.73Å | |
| C01 | C05 | sing | 1.53Å | 1.51Å | |
| C02 | N06 | sing | 1.32Å | 1.49Å | |
| C02 | O07 | doub | 1.21Å | 1.18Å | |
| C03 | O08 | sing | 1.43Å | 1.39Å | |
| S04 | C09 | sing | 1.77Å | 1.70Å | |
| C05 | O10 | sing | 1.43Å | 1.42Å | |
| N06 | C09 | sing | 1.34Å | 1.40Å | |
| O08 | C11 | sing | 1.43Å | 1.42Å | |
| C09 | O12 | doub | 1.22Å | 1.20Å | |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | BR19 | sing | 1.89Å | 1.84Å | |
| C17 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C05 | H23 | sing | 1.09Å | 1.10Å | |
| C05 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H28 | sing | 1.08Å | 1.08Å | |
| C18 | H29 | sing | 1.08Å | 1.08Å | |
| C03 | H21 | sing | 1.09Å | 1.10Å | |
| C03 | H20 | sing | 1.09Å | 1.10Å | |
| N06 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 113.2° | 111.1° |
| C02 | C01 | S04 | 110.4° | 103.5° |
| C02 | C01 | C05 | 104.2° | 111.1° |
| C01 | C02 | N06 | 108.6° | 113.6° |
| C01 | C02 | O07 | 129.4° | 123.2° |
| C03 | C01 | S04 | 114.1° | 110.2° |
| C03 | C01 | C05 | 104.0° | 110.6° |
| C01 | C03 | O08 | 112.7° | 109.0° |
| C01 | C03 | H21 | 108.6° | 109.5° |
| C01 | C03 | H20 | 108.7° | 109.5° |
| S04 | C01 | C05 | 110.3° | 110.1° |
| C01 | S04 | C09 | 94.0° | 94.1° |
| C01 | C05 | O10 | 112.2° | 109.0° |
| C01 | C05 | H23 | 108.8° | 109.5° |
| C01 | C05 | H22 | 108.7° | 109.6° |
| N06 | C02 | O07 | 122.0° | 123.2° |
| C02 | N06 | C09 | 112.0° | 121.2° |
| C02 | N06 | H1 | 124.0° | 119.4° |
| C03 | O08 | C11 | 110.8° | 113.7° |
| O08 | C03 | H21 | 108.7° | 109.6° |
| O08 | C03 | H20 | 108.7° | 109.6° |
| S04 | C09 | N06 | 114.8° | 107.6° |
| S04 | C09 | O12 | 127.5° | 126.2° |
| C05 | O10 | C11 | 110.8° | 113.7° |
| O10 | C05 | H23 | 108.8° | 109.5° |
| O10 | C05 | H22 | 108.8° | 109.5° |
| N06 | C09 | O12 | 117.6° | 126.2° |
| C09 | N06 | H1 | 124.0° | 119.4° |
| O08 | C11 | O10 | 108.3° | 109.6° |
| O08 | C11 | C13 | 109.3° | 109.4° |
| O08 | C11 | H25 | 110.2° | 109.4° |
| O10 | C11 | C13 | 109.9° | 109.5° |
| O10 | C11 | H25 | 109.9° | 109.4° |
| C11 | C13 | C14 | 119.9° | 120.0° |
| C11 | C13 | C15 | 119.7° | 120.0° |
| C13 | C11 | H25 | 109.2° | 109.5° |
| C14 | C13 | C15 | 120.5° | 120.0° |
| C13 | C14 | C16 | 118.3° | 120.0° |
| C13 | C14 | H26 | 120.9° | 120.0° |
| C13 | C15 | C17 | 119.6° | 120.0° |
| C13 | C15 | H27 | 120.2° | 120.0° |
| C14 | C16 | C18 | 121.5° | 120.0° |
| C14 | C16 | BR19 | 118.9° | 120.0° |
| C16 | C14 | H26 | 120.8° | 120.0° |
| C15 | C17 | C18 | 120.7° | 120.0° |
| C17 | C15 | H27 | 120.2° | 120.0° |
| C15 | C17 | H28 | 119.7° | 120.0° |
| C18 | C16 | BR19 | 119.3° | 120.0° |
| C16 | C18 | C17 | 119.4° | 120.0° |
| C16 | C18 | H29 | 120.3° | 120.0° |
| C18 | C17 | H28 | 119.7° | 120.0° |
| C17 | C18 | H29 | 120.3° | 120.0° |
| H23 | C05 | H22 | 109.5° | 109.7° |
| H21 | C03 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | S04 | 127.4° | 114.1° |
| C02 | C01 | C03 | C05 | 112.4° | 123.9° |
| C02 | C01 | S04 | C05 | 114.6° | 118.8° |
| C01 | C02 | N06 | O07 | 178.6° | 180.0° |
| C02 | C01 | C03 | O08 | 168.4° | 176.6° |
| C02 | C01 | S04 | C09 | 3.8° | 0.0° |
| C02 | C01 | C05 | O10 | 173.5° | 176.5° |
| C01 | C02 | N06 | C09 | 4.5° | 0.0° |
| C02 | C01 | C05 | H23 | 53.1° | 56.7° |
| C02 | C01 | C05 | H22 | 66.0° | 63.6° |
| C02 | C01 | C03 | H21 | 71.1° | 63.6° |
| C02 | C01 | C03 | H20 | 47.9° | 56.7° |
| C01 | C02 | N06 | H1 | 175.5° | 180.0° |
| C03 | C01 | S04 | C05 | 116.6° | 122.2° |
| C03 | C01 | C02 | N06 | 134.6° | 118.2° |
| C03 | C01 | C02 | O07 | 43.9° | 61.8° |
| C01 | C03 | O08 | H21 | 120.5° | 119.8° |
| C01 | C03 | O08 | H20 | 120.5° | 119.9° |
| C03 | C01 | S04 | C09 | 132.7° | 118.9° |
| C03 | C01 | C05 | O10 | 54.8° | 52.6° |
| C01 | C03 | O08 | C11 | 62.3° | 56.8° |
| C03 | C01 | C05 | H23 | 65.6° | 67.2° |
| C03 | C01 | C05 | H22 | 175.2° | 172.5° |
| C01 | C03 | H21 | H20 | 118.5° | 120.2° |
| S04 | C01 | C02 | N06 | 5.3° | 0.0° |
| S04 | C01 | C02 | O07 | 173.2° | 180.0° |
| S04 | C01 | C03 | O08 | 64.2° | 69.3° |
| S04 | C01 | C05 | O10 | 68.0° | 69.4° |
| C01 | S04 | C09 | N06 | 1.2° | 0.0° |
| C01 | S04 | C09 | O12 | 178.9° | 180.0° |
| S04 | C01 | C05 | H23 | 171.6° | 170.8° |
| S04 | C01 | C05 | H22 | 52.4° | 50.5° |
| S04 | C01 | C03 | H21 | 56.3° | 50.5° |
| S04 | C01 | C03 | H20 | 175.4° | 170.8° |
| C05 | C01 | C02 | N06 | 113.1° | 118.2° |
| C05 | C01 | C02 | O07 | 68.4° | 61.8° |
| C05 | C01 | C03 | O08 | 56.0° | 52.7° |
| C05 | C01 | S04 | C09 | 110.8° | 118.9° |
| C01 | C05 | O10 | H23 | 120.4° | 119.8° |
| C01 | C05 | O10 | H22 | 120.4° | 119.9° |
| C01 | C05 | O10 | C11 | 60.2° | 56.7° |
| C01 | C05 | H23 | H22 | 118.7° | 120.3° |
| C05 | C01 | C03 | H21 | 176.5° | 172.5° |
| C05 | C01 | C03 | H20 | 64.5° | 67.2° |
| C02 | N06 | C09 | S04 | 1.9° | 0.0° |
| C02 | N06 | C09 | H1 | 180.0° | 179.9° |
| C02 | N06 | C09 | O12 | 176.1° | 180.0° |
| O07 | C02 | N06 | C09 | 174.1° | 180.0° |
| O07 | C02 | N06 | H1 | 5.9° | 0.1° |
| C03 | O08 | C11 | O10 | 61.5° | 59.4° |
| C03 | O08 | C11 | C13 | 178.8° | 179.4° |
| C03 | O08 | C11 | H25 | 58.8° | 60.6° |
| O08 | C03 | H21 | H20 | 118.5° | 120.3° |
| S04 | C09 | N06 | O12 | 177.9° | 180.0° |
| S04 | C09 | N06 | H1 | 178.1° | 179.9° |
| C05 | O10 | C11 | O08 | 60.4° | 59.3° |
| C05 | O10 | C11 | C13 | 179.7° | 179.4° |
| O10 | C05 | H23 | H22 | 118.8° | 120.3° |
| C05 | O10 | C11 | H25 | 60.0° | 60.6° |
| O08 | C11 | O10 | C13 | 119.3° | 120.1° |
| O08 | C11 | O10 | H25 | 120.5° | 120.0° |
| O08 | C11 | C13 | H25 | 120.6° | 119.9° |
| O08 | C11 | C13 | C14 | 132.4° | 180.0° |
| O08 | C11 | C13 | C15 | 47.9° | 0.3° |
| C11 | O08 | C03 | H21 | 177.2° | 176.5° |
| C11 | O08 | C03 | H20 | 58.2° | 63.1° |
| O12 | C09 | N06 | H1 | 4.0° | 0.1° |
| O10 | C11 | C13 | H25 | 120.7° | 119.9° |
| O10 | C11 | C13 | C14 | 13.7° | 59.8° |
| O10 | C11 | C13 | C15 | 166.7° | 120.5° |
| C11 | O10 | C05 | H23 | 60.2° | 63.1° |
| C11 | O10 | C05 | H22 | 179.4° | 176.6° |
| C11 | C13 | C14 | C15 | 179.6° | 179.7° |
| C11 | C13 | C14 | C16 | 177.5° | 179.8° |
| C11 | C13 | C15 | C17 | 179.5° | 180.0° |
| C11 | C13 | C15 | H27 | 0.5° | 0.1° |
| C11 | C13 | C14 | H26 | 2.4° | 0.0° |
| C13 | C14 | C16 | H26 | 180.0° | 179.8° |
| C14 | C13 | C15 | C17 | 0.1° | 0.3° |
| C13 | C14 | C16 | C18 | 3.4° | 0.5° |
| C13 | C14 | C16 | BR19 | 177.9° | 179.7° |
| C14 | C13 | C11 | H25 | 107.0° | 60.1° |
| C14 | C13 | C15 | H27 | 179.9° | 179.8° |
| C15 | C13 | C14 | C16 | 2.8° | 0.5° |
| C13 | C15 | C17 | H27 | 180.0° | 180.0° |
| C13 | C15 | C17 | C18 | 2.7° | 0.0° |
| C15 | C13 | C11 | H25 | 72.7° | 119.6° |
| C13 | C15 | C17 | H28 | 177.3° | 180.0° |
| C15 | C13 | C14 | H26 | 177.2° | 179.7° |
| C14 | C16 | C18 | BR19 | 174.4° | 179.8° |
| C14 | C16 | C18 | C17 | 1.0° | 0.3° |
| C14 | C16 | C18 | H29 | 179.0° | 180.0° |
| C15 | C17 | C18 | C16 | 2.1° | 0.0° |
| C15 | C17 | C18 | H28 | 180.0° | 180.0° |
| C15 | C17 | C18 | H29 | 177.9° | 179.7° |
| C16 | C18 | C17 | H29 | 180.0° | 179.7° |
| C16 | C18 | C17 | H28 | 177.9° | 180.0° |
| C18 | C16 | C14 | H26 | 176.6° | 179.7° |
| BR19 | C16 | C18 | C17 | 175.4° | 180.0° |
| BR19 | C16 | C18 | H29 | 4.6° | 0.2° |
| BR19 | C16 | C14 | H26 | 2.2° | 0.1° |
| C18 | C17 | C15 | H27 | 177.3° | 180.0° |
| H27 | C15 | C17 | H28 | 2.7° | 0.0° |
| H28 | C17 | C18 | H29 | 2.1° | 0.3° |
