WMQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.36Å | 1.37Å | |
| O02 | C03 | sing | 1.43Å | 1.39Å | |
| C03 | C04 | sing | 1.51Å | 1.46Å | |
| C04 | S05 | sing | 1.71Å | 1.63Å | Aromatic |
| S05 | C06 | sing | 1.71Å | 1.59Å | Aromatic |
| C06 | C07 | doub | 1.35Å | 1.38Å | Aromatic |
| C04 | N08 | doub | 1.29Å | 1.41Å | Aromatic |
| C07 | N08 | sing | 1.34Å | 1.49Å | Aromatic |
| C07 | C09 | sing | 1.47Å | 1.42Å | |
| C09 | O10 | doub | 1.22Å | 1.23Å | |
| C09 | O11 | sing | 1.35Å | 1.29Å | |
| C01 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C01 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| C15 | N19 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.38Å | Aromatic |
| C06 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| C03 | H20 | sing | 1.09Å | 1.10Å | |
| C03 | H21 | sing | 1.09Å | 1.10Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å | |
| N19 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 120.3° | 117.0° |
| O02 | C01 | C12 | 127.0° | 120.1° |
| O02 | C01 | C15 | 116.0° | 120.2° |
| O02 | C03 | C04 | 107.2° | 109.5° |
| O02 | C03 | H20 | 110.0° | 109.5° |
| O02 | C03 | H21 | 110.0° | 109.4° |
| C03 | C04 | S05 | 128.0° | 124.7° |
| C03 | C04 | N08 | 113.1° | 124.7° |
| C04 | C03 | H20 | 110.0° | 109.5° |
| C04 | C03 | H21 | 110.0° | 109.5° |
| C04 | S05 | C06 | 91.4° | 91.1° |
| S05 | C04 | N08 | 118.7° | 110.6° |
| S05 | C06 | C07 | 115.9° | 108.8° |
| S05 | C06 | H22 | 122.1° | 125.6° |
| C06 | C07 | N08 | 111.2° | 113.7° |
| C06 | C07 | C09 | 130.7° | 123.1° |
| C07 | C06 | H22 | 122.0° | 125.6° |
| C04 | N08 | C07 | 102.8° | 115.7° |
| N08 | C07 | C09 | 118.2° | 123.1° |
| C07 | C09 | O10 | 118.3° | 120.0° |
| C07 | C09 | O11 | 118.5° | 120.0° |
| O10 | C09 | O11 | 123.2° | 120.0° |
| C09 | O11 | H1 | 109.5° | 117.0° |
| C01 | C12 | C14 | 123.4° | 120.6° |
| C12 | C01 | C15 | 117.1° | 119.7° |
| C01 | C12 | H24 | 118.3° | 119.7° |
| C12 | C14 | C13 | 119.6° | 120.6° |
| C14 | C12 | H24 | 118.3° | 119.7° |
| C12 | C14 | H26 | 120.2° | 119.8° |
| C14 | C13 | C16 | 116.7° | 119.9° |
| C14 | C13 | H25 | 121.6° | 120.1° |
| C13 | C14 | H26 | 120.2° | 119.7° |
| C01 | C15 | C16 | 119.6° | 119.3° |
| C01 | C15 | N19 | 131.3° | 133.5° |
| C13 | C16 | C15 | 123.6° | 120.0° |
| C13 | C16 | C17 | 129.4° | 134.0° |
| C16 | C13 | H25 | 121.6° | 120.0° |
| C15 | C16 | C17 | 107.0° | 106.0° |
| C16 | C15 | N19 | 109.1° | 107.2° |
| C16 | C17 | C18 | 107.2° | 107.1° |
| C16 | C17 | H27 | 126.4° | 126.5° |
| C17 | C18 | N19 | 109.7° | 109.9° |
| C18 | C17 | H27 | 126.4° | 126.5° |
| C17 | C18 | H28 | 125.1° | 125.1° |
| C15 | N19 | C18 | 106.7° | 109.8° |
| C15 | N19 | H29 | 126.6° | 125.1° |
| N19 | C18 | H28 | 125.2° | 125.1° |
| C18 | N19 | H29 | 126.7° | 125.1° |
| H20 | C03 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 70.4° | 180.0° |
| O02 | C01 | C12 | C15 | 177.9° | 179.7° |
| O02 | C01 | C12 | C14 | 179.9° | 180.0° |
| O02 | C01 | C15 | C16 | 179.5° | 180.0° |
| O02 | C01 | C15 | N19 | 0.9° | 0.1° |
| C01 | O02 | C03 | H20 | 49.2° | 60.0° |
| C01 | O02 | C03 | H21 | 169.9° | 60.0° |
| O02 | C01 | C12 | H24 | 0.2° | 0.0° |
| O02 | C03 | C04 | H20 | 119.7° | 120.0° |
| O02 | C03 | C04 | H21 | 119.7° | 120.0° |
| O02 | C03 | C04 | S05 | 30.6° | 90.0° |
| O02 | C03 | C04 | N08 | 143.5° | 89.6° |
| C03 | O02 | C01 | C12 | 14.2° | 0.0° |
| C03 | O02 | C01 | C15 | 163.7° | 179.7° |
| O02 | C03 | H20 | H21 | 121.0° | 120.0° |
| C03 | C04 | S05 | N08 | 173.8° | 179.7° |
| C03 | C04 | S05 | C06 | 176.5° | 179.7° |
| C03 | C04 | N08 | C07 | 177.3° | 179.7° |
| C04 | C03 | H20 | H21 | 121.0° | 120.0° |
| C04 | S05 | C06 | C07 | 1.7° | 0.0° |
| S05 | C04 | N08 | C07 | 2.6° | 0.1° |
| C04 | S05 | C06 | H22 | 178.3° | 179.9° |
| S05 | C04 | C03 | H20 | 150.3° | 30.0° |
| S05 | C04 | C03 | H21 | 89.1° | 150.1° |
| S05 | C06 | C07 | H22 | 180.0° | 179.9° |
| C06 | S05 | C04 | N08 | 2.7° | 0.0° |
| S05 | C06 | C07 | N08 | 0.5° | 0.0° |
| S05 | C06 | C07 | C09 | 179.8° | 180.0° |
| C06 | C07 | N08 | C04 | 1.2° | 0.1° |
| C06 | C07 | N08 | C09 | 179.4° | 180.0° |
| C06 | C07 | C09 | O10 | 21.4° | 0.0° |
| C06 | C07 | C09 | O11 | 160.5° | 180.0° |
| C04 | N08 | C07 | C09 | 178.2° | 179.9° |
| N08 | C04 | C03 | H20 | 23.8° | 150.3° |
| N08 | C04 | C03 | H21 | 96.8° | 30.3° |
| N08 | C07 | C09 | O10 | 159.3° | 180.0° |
| N08 | C07 | C09 | O11 | 18.8° | 0.0° |
| N08 | C07 | C06 | H22 | 179.5° | 179.9° |
| C07 | C09 | O10 | O11 | 178.0° | 180.0° |
| C09 | C07 | C06 | H22 | 0.2° | 0.1° |
| C07 | C09 | O11 | H1 | 178.0° | 179.9° |
| O10 | C09 | O11 | H1 | 0.0° | 0.1° |
| C01 | C12 | C14 | H24 | 180.0° | 180.0° |
| C01 | C12 | C14 | C13 | 1.1° | 0.1° |
| C12 | C01 | C15 | C16 | 1.4° | 0.3° |
| C12 | C01 | C15 | N19 | 177.2° | 179.8° |
| C01 | C12 | C14 | H26 | 178.9° | 179.8° |
| C12 | C14 | C13 | H26 | 180.0° | 179.9° |
| C14 | C12 | C01 | C15 | 2.0° | 0.3° |
| C12 | C14 | C13 | C16 | 0.4° | 0.1° |
| C12 | C14 | C13 | H25 | 179.6° | 180.0° |
| C14 | C13 | C16 | H25 | 180.0° | 179.8° |
| C14 | C13 | C16 | C15 | 0.9° | 0.2° |
| C14 | C13 | C16 | C17 | 179.9° | 179.8° |
| C13 | C14 | C12 | H24 | 179.0° | 179.9° |
| C01 | C15 | C16 | C13 | 0.0° | 0.0° |
| C01 | C15 | C16 | N19 | 178.9° | 179.9° |
| C01 | C15 | C16 | C17 | 179.3° | 180.0° |
| C01 | C15 | N19 | C18 | 177.5° | 180.0° |
| C15 | C01 | C12 | H24 | 178.1° | 179.7° |
| C01 | C15 | N19 | H29 | 2.5° | 0.1° |
| C13 | C16 | C15 | C17 | 179.3° | 180.0° |
| C13 | C16 | C17 | C18 | 176.7° | 180.0° |
| C13 | C16 | C15 | N19 | 178.9° | 180.0° |
| C13 | C16 | C17 | H27 | 3.4° | 0.0° |
| C16 | C13 | C14 | H26 | 179.6° | 179.9° |
| C15 | C16 | C17 | C18 | 4.1° | 0.0° |
| C16 | C15 | N19 | C18 | 1.2° | 0.0° |
| C15 | C16 | C13 | H25 | 179.1° | 180.0° |
| C15 | C16 | C17 | H27 | 175.9° | 180.0° |
| C16 | C15 | N19 | H29 | 178.8° | 180.0° |
| C16 | C17 | C18 | H27 | 180.0° | 180.0° |
| C17 | C16 | C15 | N19 | 1.8° | 0.0° |
| C16 | C17 | C18 | N19 | 4.9° | 0.0° |
| C17 | C16 | C13 | H25 | 0.1° | 0.0° |
| C16 | C17 | C18 | H28 | 175.1° | 180.0° |
| C17 | C18 | N19 | C15 | 3.8° | 0.0° |
| C17 | C18 | N19 | H28 | 180.0° | 180.0° |
| C17 | C18 | N19 | H29 | 176.1° | 180.0° |
| C15 | N19 | C18 | H29 | 180.0° | 179.9° |
| C15 | N19 | C18 | H28 | 176.1° | 180.0° |
| N19 | C18 | C17 | H27 | 175.0° | 180.0° |
| H25 | C13 | C14 | H26 | 0.4° | 0.1° |
| H27 | C17 | C18 | H28 | 5.0° | 0.1° |
| H28 | C18 | N19 | H29 | 3.9° | 0.1° |
| H24 | C12 | C14 | H26 | 1.0° | 0.2° |
