3HS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C30 | doub | 1.22Å | 1.26Å | |
| O32 | C30 | sing | 1.35Å | 1.26Å | |
| C30 | C29 | sing | 1.46Å | 1.49Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | O33 | sing | 1.35Å | 1.30Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.44Å | Aromatic |
| O33 | C26 | sing | 1.34Å | 1.31Å | Aromatic |
| C27 | C26 | doub | 1.37Å | 1.40Å | Aromatic |
| CL1 | C08 | sing | 1.74Å | 1.73Å | |
| C26 | C25 | sing | 1.48Å | 1.49Å | |
| C25 | C34 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| CL2 | C10 | sing | 1.74Å | 1.73Å | |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| CL3 | C35 | sing | 1.74Å | 1.73Å | |
| C35 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.50Å | |
| C06 | N05 | sing | 1.40Å | 1.43Å | |
| C06 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O41 | C02 | doub | 1.22Å | 1.26Å | |
| N04 | N05 | sing | 1.28Å | 1.32Å | Aromatic |
| N04 | C03 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N05 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
| O37 | C21 | doub | 1.22Å | 1.22Å | |
| C02 | C03 | sing | 1.48Å | 1.49Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C21 | N20 | sing | 1.35Å | 1.44Å | |
| C03 | C40 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C40 | doub | 1.37Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.51Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C39 | sing | 1.40Å | 1.39Å | Aromatic |
| N20 | C19 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| O32 | H2 | sing | 0.97Å | 0.95Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | O32 | 121.4° | 120.0° |
| O31 | C30 | C29 | 120.9° | 120.0° |
| O32 | C30 | C29 | 117.7° | 119.9° |
| C30 | O32 | H2 | 109.5° | 113.9° |
| C30 | C29 | C28 | 128.4° | 126.0° |
| C30 | C29 | O33 | 122.4° | 126.0° |
| C28 | C29 | O33 | 109.2° | 108.1° |
| C29 | C28 | C27 | 104.9° | 106.8° |
| C29 | C28 | H281 | 127.5° | 126.6° |
| C29 | O33 | C26 | 111.8° | 109.4° |
| C28 | C27 | C26 | 104.9° | 107.1° |
| C27 | C28 | H281 | 127.6° | 126.6° |
| C28 | C27 | H271 | 127.5° | 126.5° |
| O33 | C26 | C27 | 109.1° | 108.7° |
| O33 | C26 | C25 | 122.1° | 125.7° |
| C27 | C26 | C25 | 128.7° | 125.7° |
| C26 | C27 | H271 | 127.6° | 126.4° |
| CL1 | C08 | C07 | 119.4° | 119.9° |
| CL1 | C08 | C10 | 120.9° | 120.0° |
| C26 | C25 | C34 | 117.3° | 120.0° |
| C26 | C25 | C24 | 122.0° | 120.0° |
| C34 | C25 | C24 | 120.7° | 120.0° |
| C25 | C34 | C35 | 120.3° | 119.8° |
| C25 | C34 | H341 | 119.9° | 120.1° |
| C25 | C24 | C23 | 119.2° | 120.1° |
| C25 | C24 | H241 | 120.4° | 119.9° |
| C34 | C35 | CL3 | 118.2° | 120.1° |
| C34 | C35 | C22 | 119.4° | 119.9° |
| C35 | C34 | H341 | 119.9° | 120.1° |
| C07 | C08 | C10 | 119.7° | 120.1° |
| C08 | C07 | C06 | 119.8° | 119.9° |
| C08 | C07 | H071 | 120.1° | 120.1° |
| C08 | C10 | CL2 | 120.5° | 119.9° |
| C08 | C10 | C12 | 120.4° | 120.1° |
| CL2 | C10 | C12 | 119.0° | 119.9° |
| C07 | C06 | N05 | 119.9° | 120.1° |
| C07 | C06 | C13 | 120.5° | 119.9° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C24 | C23 | C22 | 120.3° | 120.2° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C24 | C23 | H231 | 119.8° | 119.9° |
| CL3 | C35 | C22 | 122.4° | 120.1° |
| C35 | C22 | C23 | 120.2° | 120.0° |
| C35 | C22 | C21 | 120.1° | 120.0° |
| C10 | C12 | C13 | 119.9° | 120.1° |
| C10 | C12 | H121 | 120.1° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.0° |
| C22 | C23 | H231 | 119.9° | 119.9° |
| C22 | C21 | O37 | 120.8° | 120.0° |
| C22 | C21 | N20 | 119.2° | 120.0° |
| N05 | C06 | C13 | 119.6° | 120.1° |
| C06 | N05 | N04 | 122.4° | 125.0° |
| C06 | N05 | C14 | 126.8° | 125.0° |
| C06 | C13 | C12 | 119.7° | 120.0° |
| C06 | C13 | H131 | 120.1° | 120.0° |
| O41 | C02 | C03 | 119.4° | 120.0° |
| O41 | C02 | O01 | 120.7° | 120.0° |
| N05 | N04 | C03 | 110.3° | 110.4° |
| N04 | N05 | C14 | 110.8° | 109.9° |
| N04 | C03 | C02 | 125.6° | 126.3° |
| N04 | C03 | C40 | 107.5° | 107.4° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C13 | C12 | H121 | 120.1° | 119.9° |
| N05 | C14 | C40 | 106.8° | 106.7° |
| N05 | C14 | C15 | 128.5° | 126.6° |
| O37 | C21 | N20 | 120.0° | 120.0° |
| C03 | C02 | O01 | 119.9° | 120.0° |
| C02 | C03 | C40 | 126.9° | 126.3° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C21 | N20 | C19 | 120.6° | 120.0° |
| C21 | N20 | H201 | 119.7° | 120.0° |
| C03 | C40 | C14 | 104.5° | 105.5° |
| C03 | C40 | H401 | 127.7° | 127.3° |
| C40 | C14 | C15 | 124.8° | 126.7° |
| C14 | C40 | H401 | 127.7° | 127.2° |
| C14 | C15 | C16 | 119.2° | 120.1° |
| C14 | C15 | C39 | 120.9° | 120.1° |
| C15 | C16 | C17 | 120.0° | 119.9° |
| C16 | C15 | C39 | 119.9° | 119.7° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.1° |
| C15 | C39 | C38 | 120.1° | 119.8° |
| C15 | C39 | H391 | 120.0° | 120.1° |
| N20 | C19 | C18 | 115.5° | 109.5° |
| N20 | C19 | H191 | 107.9° | 109.5° |
| N20 | C19 | H192 | 107.9° | 109.5° |
| C19 | N20 | H201 | 119.7° | 120.0° |
| C17 | C18 | C38 | 120.1° | 120.2° |
| C17 | C18 | C19 | 119.3° | 119.8° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C39 | C38 | C18 | 119.8° | 120.2° |
| C39 | C38 | H381 | 120.1° | 119.9° |
| C38 | C39 | H391 | 119.9° | 120.1° |
| C38 | C18 | C19 | 120.6° | 119.9° |
| C18 | C38 | H381 | 120.1° | 119.9° |
| C18 | C19 | H191 | 107.9° | 109.4° |
| C18 | C19 | H192 | 107.9° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | O32 | C29 | 179.6° | 179.9° |
| O31 | C30 | C29 | C28 | 3.8° | 0.1° |
| O31 | C30 | C29 | O33 | 176.0° | 180.0° |
| O31 | C30 | O32 | H2 | 0.0° | 0.1° |
| O32 | C30 | C29 | C28 | 176.5° | 180.0° |
| O32 | C30 | C29 | O33 | 3.6° | 0.1° |
| C30 | C29 | C28 | O33 | 179.9° | 179.9° |
| C30 | C29 | C28 | C27 | 179.9° | 179.9° |
| C30 | C29 | O33 | C26 | 180.0° | 179.9° |
| C30 | C29 | C28 | H281 | 0.1° | 0.1° |
| C29 | C30 | O32 | H2 | 179.7° | 180.0° |
| C29 | C28 | C27 | H281 | 180.0° | 179.8° |
| C28 | C29 | O33 | C26 | 0.1° | 0.2° |
| C29 | C28 | C27 | C26 | 0.1° | 0.2° |
| C29 | C28 | C27 | H271 | 179.9° | 179.9° |
| O33 | C29 | C28 | C27 | 0.0° | 0.0° |
| C29 | O33 | C26 | C27 | 0.2° | 0.3° |
| C29 | O33 | C26 | C25 | 179.9° | 180.0° |
| O33 | C29 | C28 | H281 | 180.0° | 179.8° |
| C28 | C27 | C26 | O33 | 0.2° | 0.3° |
| C28 | C27 | C26 | H271 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 179.9° | 180.0° |
| O33 | C26 | C27 | C25 | 179.7° | 179.7° |
| O33 | C26 | C25 | C34 | 1.5° | 0.3° |
| O33 | C26 | C25 | C24 | 178.7° | 179.3° |
| O33 | C26 | C27 | H271 | 179.9° | 179.7° |
| C27 | C26 | C25 | C34 | 178.2° | 180.0° |
| C27 | C26 | C25 | C24 | 1.6° | 0.3° |
| C26 | C27 | C28 | H281 | 179.9° | 180.0° |
| CL1 | C08 | C07 | C10 | 179.7° | 180.0° |
| CL1 | C08 | C10 | CL2 | 0.2° | 0.3° |
| CL1 | C08 | C07 | C06 | 180.0° | 179.9° |
| CL1 | C08 | C10 | C12 | 179.8° | 180.0° |
| CL1 | C08 | C07 | H071 | 0.0° | 0.1° |
| C26 | C25 | C34 | C24 | 179.8° | 179.7° |
| C26 | C25 | C34 | C35 | 179.9° | 180.0° |
| C26 | C25 | C24 | C23 | 179.9° | 180.0° |
| C26 | C25 | C24 | H241 | 0.1° | 0.1° |
| C25 | C26 | C27 | H271 | 0.1° | 0.1° |
| C26 | C25 | C34 | H341 | 0.1° | 0.1° |
| C25 | C34 | C35 | H341 | 180.0° | 179.9° |
| C34 | C25 | C24 | C23 | 0.1° | 0.3° |
| C25 | C34 | C35 | CL3 | 179.9° | 180.0° |
| C25 | C34 | C35 | C22 | 0.1° | 0.1° |
| C34 | C25 | C24 | H241 | 179.9° | 179.8° |
| C24 | C25 | C34 | C35 | 0.1° | 0.3° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.0° | 0.1° |
| C25 | C24 | C23 | H231 | 180.0° | 179.9° |
| C24 | C25 | C34 | H341 | 179.9° | 179.8° |
| C34 | C35 | CL3 | C22 | 179.9° | 180.0° |
| C34 | C35 | C22 | C23 | 0.2° | 0.3° |
| C34 | C35 | C22 | C21 | 179.8° | 180.0° |
| C07 | C08 | C10 | CL2 | 179.9° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | C08 | C10 | C12 | 0.1° | 0.0° |
| C08 | C07 | C06 | N05 | 179.6° | 180.0° |
| C08 | C07 | C06 | C13 | 0.4° | 0.1° |
| C08 | C10 | CL2 | C12 | 180.0° | 179.7° |
| C10 | C08 | C07 | C06 | 0.3° | 0.1° |
| C08 | C10 | C12 | C13 | 0.1° | 0.1° |
| C10 | C08 | C07 | H071 | 179.7° | 180.0° |
| C08 | C10 | C12 | H121 | 179.9° | 180.0° |
| CL2 | C10 | C12 | C13 | 179.9° | 179.8° |
| CL2 | C10 | C12 | H121 | 0.1° | 0.3° |
| C07 | C06 | N05 | C13 | 179.1° | 179.9° |
| C07 | C06 | N05 | N04 | 102.6° | 45.4° |
| C07 | C06 | C13 | C12 | 0.4° | 0.0° |
| C07 | C06 | N05 | C14 | 76.7° | 134.6° |
| C07 | C06 | C13 | H131 | 179.6° | 179.9° |
| C24 | C23 | C22 | C35 | 0.2° | 0.3° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 179.8° | 180.0° |
| CL3 | C35 | C22 | C23 | 179.9° | 179.7° |
| CL3 | C35 | C22 | C21 | 0.3° | 0.0° |
| CL3 | C35 | C34 | H341 | 0.1° | 0.1° |
| C35 | C22 | C23 | C21 | 179.6° | 179.7° |
| C35 | C22 | C21 | O37 | 118.1° | 0.3° |
| C35 | C22 | C21 | N20 | 60.9° | 179.7° |
| C35 | C22 | C23 | H231 | 179.8° | 179.8° |
| C22 | C35 | C34 | H341 | 180.0° | 179.9° |
| C10 | C12 | C13 | C06 | 0.2° | 0.1° |
| C10 | C12 | C13 | H121 | 180.0° | 179.9° |
| C10 | C12 | C13 | H131 | 179.8° | 180.0° |
| C23 | C22 | C21 | O37 | 61.5° | 179.9° |
| C23 | C22 | C21 | N20 | 119.5° | 0.0° |
| C22 | C23 | C24 | H241 | 180.0° | 179.9° |
| C22 | C21 | O37 | N20 | 179.0° | 179.9° |
| C22 | C21 | N20 | C19 | 178.9° | 180.0° |
| C22 | C21 | N20 | H201 | 1.2° | 0.0° |
| C21 | C22 | C23 | H231 | 0.2° | 0.1° |
| C06 | N05 | N04 | C14 | 179.4° | 180.0° |
| C06 | N05 | N04 | C03 | 179.7° | 180.0° |
| N05 | C06 | C13 | C12 | 179.5° | 179.9° |
| C06 | N05 | C14 | C40 | 179.9° | 179.7° |
| C06 | N05 | C14 | C15 | 0.9° | 0.0° |
| N05 | C06 | C13 | H131 | 0.5° | 0.0° |
| N05 | C06 | C07 | H071 | 0.4° | 0.1° |
| C13 | C06 | N05 | N04 | 76.5° | 134.7° |
| C06 | C13 | C12 | H131 | 180.0° | 179.9° |
| C13 | C06 | N05 | C14 | 104.2° | 45.3° |
| C13 | C06 | C07 | H071 | 179.6° | 180.0° |
| C06 | C13 | C12 | H121 | 179.8° | 180.0° |
| O41 | C02 | C03 | N04 | 0.4° | 179.7° |
| O41 | C02 | C03 | O01 | 179.5° | 180.0° |
| O41 | C02 | C03 | C40 | 179.6° | 0.0° |
| O41 | C02 | O01 | H1 | 0.0° | 0.0° |
| N05 | N04 | C03 | C02 | 179.9° | 180.0° |
| N05 | N04 | C03 | C40 | 0.0° | 0.2° |
| N04 | N05 | C14 | C40 | 0.5° | 0.3° |
| N04 | N05 | C14 | C15 | 179.7° | 180.0° |
| C03 | N04 | N05 | C14 | 0.3° | 0.0° |
| N04 | C03 | C02 | C40 | 179.9° | 179.7° |
| N04 | C03 | C02 | O01 | 179.9° | 0.3° |
| N04 | C03 | C40 | C14 | 0.3° | 0.4° |
| N04 | C03 | C40 | H401 | 179.7° | 179.7° |
| N05 | C14 | C40 | C03 | 0.4° | 0.4° |
| N05 | C14 | C40 | C15 | 179.2° | 179.7° |
| N05 | C14 | C15 | C16 | 144.8° | 26.9° |
| N05 | C14 | C15 | C39 | 36.7° | 153.4° |
| N05 | C14 | C40 | H401 | 179.6° | 179.7° |
| O37 | C21 | N20 | C19 | 0.2° | 0.0° |
| O37 | C21 | N20 | H201 | 179.8° | 180.0° |
| C02 | C03 | C40 | C14 | 179.8° | 179.8° |
| C03 | C02 | O01 | H1 | 179.5° | 180.0° |
| C02 | C03 | C40 | H401 | 0.2° | 0.1° |
| O01 | C02 | C03 | C40 | 0.1° | 180.0° |
| C21 | N20 | C19 | H201 | 180.0° | 180.0° |
| C21 | N20 | C19 | C18 | 94.0° | 180.0° |
| C21 | N20 | C19 | H191 | 26.9° | 60.0° |
| C21 | N20 | C19 | H192 | 145.1° | 60.0° |
| C03 | C40 | C14 | H401 | 180.0° | 179.9° |
| C03 | C40 | C14 | C15 | 179.7° | 179.9° |
| C40 | C14 | C15 | C16 | 36.2° | 152.8° |
| C40 | C14 | C15 | C39 | 142.4° | 26.9° |
| C14 | C15 | C16 | C39 | 178.6° | 179.7° |
| C14 | C15 | C16 | C17 | 179.3° | 179.8° |
| C14 | C15 | C39 | C38 | 179.5° | 180.0° |
| C14 | C15 | C16 | H161 | 0.7° | 0.4° |
| C14 | C15 | C39 | H391 | 0.5° | 0.0° |
| C15 | C14 | C40 | H401 | 0.3° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C15 | C39 | C38 | 1.0° | 0.3° |
| C15 | C16 | C17 | H171 | 179.7° | 179.7° |
| C16 | C15 | C39 | H391 | 179.0° | 179.7° |
| C17 | C16 | C15 | C39 | 0.7° | 0.1° |
| C16 | C17 | C18 | H171 | 180.0° | 179.6° |
| C16 | C17 | C18 | C38 | 0.1° | 0.3° |
| C16 | C17 | C18 | C19 | 179.8° | 179.6° |
| C15 | C39 | C38 | H391 | 180.0° | 180.0° |
| C15 | C39 | C38 | C18 | 0.8° | 0.6° |
| C39 | C15 | C16 | H161 | 179.3° | 179.9° |
| C15 | C39 | C38 | H381 | 179.2° | 180.0° |
| N20 | C19 | C18 | C17 | 46.1° | 90.0° |
| N20 | C19 | C18 | C38 | 133.9° | 90.0° |
| N20 | C19 | C18 | H191 | 120.9° | 120.0° |
| N20 | C19 | C18 | H192 | 120.9° | 120.0° |
| N20 | C19 | H191 | H192 | 117.3° | 120.0° |
| C17 | C18 | C38 | C39 | 0.4° | 0.6° |
| C17 | C18 | C38 | C19 | 179.9° | 180.0° |
| C18 | C17 | C16 | H161 | 179.7° | 179.9° |
| C17 | C18 | C19 | H191 | 167.0° | 150.0° |
| C17 | C18 | C19 | H192 | 74.8° | 30.0° |
| C17 | C18 | C38 | H381 | 179.6° | 180.0° |
| C39 | C38 | C18 | H381 | 180.0° | 179.5° |
| C39 | C38 | C18 | C19 | 179.5° | 179.4° |
| C38 | C18 | C17 | H171 | 179.8° | 179.9° |
| C38 | C18 | C19 | H191 | 13.1° | 30.0° |
| C38 | C18 | C19 | H192 | 105.2° | 150.0° |
| C18 | C38 | C39 | H391 | 179.2° | 179.4° |
| C19 | C18 | C17 | H171 | 0.2° | 0.0° |
| C18 | C19 | H191 | H192 | 117.2° | 120.0° |
| C18 | C19 | N20 | H201 | 86.0° | 0.0° |
| C19 | C18 | C38 | H381 | 0.5° | 0.1° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H171 | C17 | C16 | H161 | 0.3° | 0.4° |
| H241 | C24 | C23 | H231 | 0.0° | 0.0° |
| H281 | C28 | C27 | H271 | 0.1° | 0.0° |
| H191 | C19 | N20 | H201 | 153.1° | 120.0° |
| H192 | C19 | N20 | H201 | 34.9° | 120.0° |
| H381 | C38 | C39 | H391 | 0.8° | 0.0° |
