WZH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.31Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.76Å | |
| S5 | C6 | sing | 1.81Å | 1.87Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N8 | sing | 1.35Å | 1.36Å | |
| N8 | C9 | sing | 1.40Å | 1.44Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.78Å | |
| S13 | O14 | doub | 1.42Å | 1.42Å | |
| S13 | N15 | sing | 1.66Å | 1.56Å | |
| S13 | O16 | doub | 1.42Å | 1.46Å | |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O19 | doub | 1.21Å | 1.23Å | |
| C4 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| N20 | C21 | sing | 1.33Å | 1.34Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C29 | doub | 1.41Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.43Å | 1.44Å | |
| C30 | N31 | trip | 1.14Å | 1.15Å | |
| C29 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H15B | sing | 0.97Å | 1.00Å | |
| N15 | H15A | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26C | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 117.3° | 120.5° |
| O1 | C2 | C29 | 119.8° | 120.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | N3 | C4 | 115.4° | 121.0° |
| N3 | C2 | C29 | 122.6° | 119.0° |
| N3 | C4 | S5 | 116.2° | 118.9° |
| N3 | C4 | N20 | 126.6° | 122.2° |
| C4 | S5 | C6 | 104.0° | 100.0° |
| S5 | C4 | N20 | 117.1° | 118.9° |
| S5 | C6 | C7 | 112.8° | 109.5° |
| S5 | C6 | H6A | 108.6° | 109.5° |
| S5 | C6 | H6B | 108.6° | 109.4° |
| C6 | C7 | N8 | 115.0° | 120.0° |
| C6 | C7 | O19 | 121.5° | 120.0° |
| C7 | C6 | H6A | 108.6° | 109.5° |
| C7 | C6 | H6B | 108.7° | 109.5° |
| C7 | N8 | C9 | 127.4° | 120.0° |
| N8 | C7 | O19 | 123.3° | 120.0° |
| C7 | N8 | H8 | 116.3° | 120.0° |
| N8 | C9 | C10 | 116.3° | 120.1° |
| N8 | C9 | C18 | 124.3° | 120.0° |
| C9 | N8 | H8 | 116.3° | 120.0° |
| C9 | C10 | C11 | 120.8° | 119.9° |
| C10 | C9 | C18 | 119.2° | 119.9° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.3° | 120.1° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | S13 | 120.8° | 119.9° |
| C11 | C12 | C17 | 120.8° | 120.2° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C12 | S13 | O14 | 106.2° | 106.4° |
| C12 | S13 | N15 | 109.0° | 107.2° |
| C12 | S13 | O16 | 106.7° | 106.4° |
| S13 | C12 | C17 | 118.4° | 119.9° |
| O14 | S13 | N15 | 109.2° | 106.4° |
| O14 | S13 | O16 | 117.2° | 123.1° |
| N15 | S13 | O16 | 108.2° | 106.4° |
| S13 | N15 | H15B | 109.5° | 120.0° |
| S13 | N15 | H15A | 109.5° | 120.0° |
| C12 | C17 | C18 | 119.5° | 120.1° |
| C12 | C17 | H17 | 120.2° | 120.0° |
| C17 | C18 | C9 | 120.4° | 119.9° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | H18 | 119.8° | 120.1° |
| C4 | N20 | C21 | 117.9° | 120.9° |
| N20 | C21 | C22 | 116.9° | 120.6° |
| N20 | C21 | C29 | 120.1° | 118.8° |
| C21 | C22 | C23 | 121.1° | 120.1° |
| C22 | C21 | C29 | 122.8° | 120.6° |
| C21 | C22 | C28 | 121.0° | 120.2° |
| C22 | C23 | C24 | 120.8° | 119.9° |
| C23 | C22 | C28 | 117.8° | 119.7° |
| C22 | C23 | H23 | 119.6° | 120.1° |
| C23 | C24 | C25 | 121.4° | 120.1° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | H24 | 119.3° | 119.9° |
| C24 | C25 | C26 | 120.7° | 119.8° |
| C24 | C25 | C27 | 117.8° | 120.3° |
| C25 | C24 | H24 | 119.3° | 120.0° |
| C26 | C25 | C27 | 120.7° | 119.9° |
| C25 | C26 | H26C | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C27 | C28 | 121.2° | 120.1° |
| C25 | C27 | H27 | 119.4° | 119.9° |
| C27 | C28 | C22 | 121.0° | 119.9° |
| C28 | C27 | H27 | 119.4° | 119.9° |
| C27 | C28 | H28 | 119.5° | 120.1° |
| C21 | C29 | C30 | 123.0° | 120.9° |
| C21 | C29 | C2 | 117.3° | 118.1° |
| C29 | C30 | N31 | 177.2° | 179.9° |
| C30 | C29 | C2 | 119.7° | 121.0° |
| C9 | C18 | H18 | 119.8° | 120.1° |
| C22 | C28 | H28 | 119.5° | 120.0° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H15B | N15 | H15A | 109.5° | 120.0° |
| H26C | C26 | H26B | 109.4° | 109.4° |
| H26C | C26 | H26A | 109.5° | 109.5° |
| H26B | C26 | H26A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C29 | 174.4° | 179.7° |
| O1 | C2 | N3 | C4 | 173.3° | 179.9° |
| O1 | C2 | C29 | C21 | 174.1° | 179.8° |
| O1 | C2 | C29 | C30 | 4.8° | 0.4° |
| C2 | N3 | C4 | S5 | 176.2° | 180.0° |
| C2 | N3 | C4 | N20 | 0.3° | 0.1° |
| N3 | C2 | C29 | C21 | 0.3° | 0.5° |
| N3 | C2 | C29 | C30 | 179.1° | 180.0° |
| N3 | C2 | O1 | H1 | 0.0° | 90.0° |
| N3 | C4 | S5 | N20 | 176.3° | 180.0° |
| N3 | C4 | S5 | C6 | 25.8° | 0.0° |
| N3 | C4 | N20 | C21 | 1.6° | 0.0° |
| C4 | N3 | C2 | C29 | 1.2° | 0.2° |
| C4 | S5 | C6 | C7 | 93.8° | 180.0° |
| S5 | C4 | N20 | C21 | 174.3° | 180.0° |
| C4 | S5 | C6 | H6A | 145.7° | 59.9° |
| C4 | S5 | C6 | H6B | 26.7° | 60.0° |
| S5 | C6 | C7 | H6A | 120.5° | 120.0° |
| S5 | C6 | C7 | H6B | 120.5° | 119.9° |
| S5 | C6 | C7 | N8 | 77.0° | 180.0° |
| S5 | C6 | C7 | O19 | 99.1° | 0.0° |
| C6 | S5 | C4 | N20 | 157.9° | 180.0° |
| S5 | C6 | H6A | H6B | 118.5° | 120.0° |
| C6 | C7 | N8 | O19 | 176.0° | 180.0° |
| C6 | C7 | N8 | C9 | 179.0° | 175.4° |
| C7 | C6 | H6A | H6B | 118.5° | 120.0° |
| C6 | C7 | N8 | H8 | 0.9° | 4.6° |
| C7 | N8 | C9 | H8 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 158.8° | 35.0° |
| C7 | N8 | C9 | C18 | 16.8° | 145.2° |
| N8 | C7 | C6 | H6A | 162.5° | 60.0° |
| N8 | C7 | C6 | H6B | 43.5° | 60.0° |
| N8 | C9 | C10 | C18 | 175.8° | 179.9° |
| N8 | C9 | C10 | C11 | 175.6° | 180.0° |
| N8 | C9 | C18 | C17 | 175.4° | 179.7° |
| C9 | N8 | C7 | O19 | 3.0° | 4.6° |
| N8 | C9 | C10 | H10 | 4.4° | 0.0° |
| N8 | C9 | C18 | H18 | 4.6° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C18 | C17 | 0.0° | 0.4° |
| C10 | C9 | N8 | H8 | 21.2° | 144.9° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| C10 | C9 | C18 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | S13 | 178.5° | 180.0° |
| C10 | C11 | C12 | C17 | 0.0° | 0.0° |
| C11 | C10 | C9 | C18 | 0.2° | 0.2° |
| C11 | C12 | S13 | C17 | 178.5° | 180.0° |
| C11 | C12 | S13 | O14 | 142.5° | 23.6° |
| C11 | C12 | S13 | N15 | 24.9° | 90.0° |
| C11 | C12 | S13 | O16 | 91.8° | 156.5° |
| C11 | C12 | C17 | C18 | 0.1° | 0.2° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C17 | H17 | 179.9° | 180.0° |
| C12 | S13 | O14 | N15 | 117.4° | 114.1° |
| C12 | S13 | O14 | O16 | 119.1° | 122.9° |
| C12 | S13 | N15 | O16 | 115.7° | 113.5° |
| S13 | C12 | C17 | C18 | 178.5° | 179.7° |
| S13 | C12 | C11 | H11 | 1.5° | 0.0° |
| C12 | S13 | N15 | H15B | 180.0° | 150.0° |
| C12 | S13 | N15 | H15A | 60.0° | 30.0° |
| S13 | C12 | C17 | H17 | 1.6° | 0.1° |
| O14 | S13 | N15 | O16 | 128.6° | 132.9° |
| O14 | S13 | C12 | C17 | 39.0° | 156.5° |
| O14 | S13 | N15 | H15B | 64.3° | 96.5° |
| O14 | S13 | N15 | H15A | 55.7° | 83.6° |
| N15 | S13 | C12 | C17 | 156.6° | 90.0° |
| S13 | N15 | H15B | H15A | 120.0° | 180.0° |
| O16 | S13 | C12 | C17 | 86.8° | 23.6° |
| O16 | S13 | N15 | H15B | 64.3° | 36.5° |
| O16 | S13 | N15 | H15A | 175.7° | 143.5° |
| C12 | C17 | C18 | H17 | 180.0° | 179.8° |
| C12 | C17 | C18 | C9 | 0.1° | 0.5° |
| C17 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C18 | C9 | H18 | 180.0° | 179.5° |
| O19 | C7 | C6 | H6A | 21.4° | 120.0° |
| O19 | C7 | C6 | H6B | 140.4° | 120.0° |
| O19 | C7 | N8 | H8 | 177.0° | 175.4° |
| C4 | N20 | C21 | C22 | 172.9° | 180.0° |
| C4 | N20 | C21 | C29 | 2.5° | 0.3° |
| N20 | C21 | C22 | C29 | 175.3° | 179.7° |
| N20 | C21 | C22 | C23 | 46.8° | 35.0° |
| N20 | C21 | C29 | C30 | 177.1° | 180.0° |
| N20 | C21 | C29 | C2 | 1.7° | 0.5° |
| N20 | C21 | C22 | C28 | 137.2° | 144.7° |
| C21 | C22 | C23 | C28 | 176.1° | 179.8° |
| C21 | C22 | C23 | C24 | 175.8° | 180.0° |
| C21 | C22 | C28 | C27 | 175.9° | 179.7° |
| C22 | C21 | C29 | C30 | 7.7° | 0.3° |
| C22 | C21 | C29 | C2 | 173.5° | 179.8° |
| C21 | C22 | C23 | H23 | 4.2° | 0.0° |
| C21 | C22 | C28 | H28 | 4.1° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C28 | C27 | 0.2° | 0.5° |
| C23 | C22 | C21 | C29 | 137.9° | 145.3° |
| C22 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C22 | C28 | H28 | 179.8° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 169.1° | 180.0° |
| C23 | C24 | C25 | C27 | 0.7° | 0.0° |
| C24 | C23 | C22 | C28 | 0.3° | 0.2° |
| C24 | C25 | C26 | C27 | 169.6° | 180.0° |
| C24 | C25 | C27 | C28 | 0.9° | 0.3° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C25 | C26 | H26C | 95.2° | 90.0° |
| C24 | C25 | C26 | H26B | 144.8° | 150.0° |
| C24 | C25 | C26 | H26A | 24.8° | 30.0° |
| C24 | C25 | C27 | H27 | 179.2° | 179.9° |
| C26 | C25 | C27 | C28 | 169.0° | 179.7° |
| C26 | C25 | C24 | H24 | 10.9° | 0.0° |
| C25 | C26 | H26C | H26B | 120.0° | 120.0° |
| C25 | C26 | H26C | H26A | 120.0° | 120.0° |
| C25 | C26 | H26B | H26A | 120.0° | 120.0° |
| C26 | C25 | C27 | H27 | 11.0° | 0.1° |
| C25 | C27 | C28 | H27 | 180.0° | 179.8° |
| C25 | C27 | C28 | C22 | 0.4° | 0.5° |
| C27 | C25 | C24 | H24 | 179.3° | 180.0° |
| C27 | C25 | C26 | H26C | 95.2° | 90.0° |
| C27 | C25 | C26 | H26B | 24.8° | 30.0° |
| C27 | C25 | C26 | H26A | 144.8° | 150.0° |
| C25 | C27 | C28 | H28 | 179.6° | 180.0° |
| C27 | C28 | C22 | H28 | 180.0° | 179.5° |
| C21 | C29 | C30 | C2 | 178.8° | 179.4° |
| C21 | C29 | C30 | N31 | 58.0° | 102.8° |
| C29 | C21 | C22 | C28 | 38.1° | 35.0° |
| N31 | C30 | C29 | C2 | 120.8° | 77.8° |
| C29 | C2 | O1 | H1 | 174.6° | 90.4° |
| C18 | C9 | N8 | H8 | 163.3° | 34.9° |
| C18 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C18 | C17 | H17 | 179.9° | 179.8° |
| C28 | C22 | C23 | H23 | 179.7° | 179.8° |
| C22 | C28 | C27 | H27 | 179.6° | 179.7° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.2° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
| H26C | C26 | H26B | H26A | 120.0° | 120.0° |
| H27 | C27 | C28 | H28 | 0.4° | 0.2° |
