3HW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O40 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C03 | sing | 1.48Å | 1.49Å | |
| C03 | C39 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
| C39 | C14 | doub | 1.37Å | 1.42Å | Aromatic |
| O32 | C30 | doub | 1.22Å | 1.26Å | |
| N04 | N05 | sing | 1.28Å | 1.32Å | Aromatic |
| O31 | C30 | sing | 1.35Å | 1.26Å | |
| C30 | C29 | sing | 1.46Å | 1.48Å | |
| C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| N05 | C06 | sing | 1.40Å | 1.43Å | |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C38 | doub | 1.40Å | 1.39Å | Aromatic |
| O33 | C29 | sing | 1.35Å | 1.30Å | Aromatic |
| O33 | C26 | sing | 1.34Å | 1.30Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C35 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.48Å | 1.48Å | |
| C26 | C27 | doub | 1.37Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.48Å | |
| C18 | C37 | doub | 1.40Å | 1.38Å | Aromatic |
| C38 | C37 | sing | 1.37Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| N20 | C19 | sing | 1.35Å | 1.43Å | |
| N20 | C21 | sing | 1.46Å | 1.44Å | |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.49Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | S36 | doub | 1.71Å | 1.66Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | CL0 | sing | 1.74Å | 1.72Å | |
| C08 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.72Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| O31 | H2 | sing | 0.97Å | 0.95Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O40 | C02 | O01 | 121.1° | 119.9° |
| O40 | C02 | C03 | 120.0° | 120.0° |
| O01 | C02 | C03 | 118.9° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C03 | C39 | 127.4° | 126.3° |
| C02 | C03 | N04 | 124.7° | 126.3° |
| C39 | C03 | N04 | 107.9° | 107.4° |
| C03 | C39 | C14 | 104.2° | 105.5° |
| C03 | C39 | H391 | 127.9° | 127.3° |
| C03 | N04 | N05 | 110.1° | 110.5° |
| C39 | C14 | N05 | 107.0° | 106.7° |
| C39 | C14 | C15 | 126.3° | 126.6° |
| C14 | C39 | H391 | 127.9° | 127.2° |
| O32 | C30 | O31 | 121.2° | 120.0° |
| O32 | C30 | C29 | 117.5° | 120.0° |
| N04 | N05 | C14 | 110.9° | 109.9° |
| N04 | N05 | C06 | 123.8° | 125.1° |
| O31 | C30 | C29 | 121.3° | 120.0° |
| C30 | O31 | H2 | 109.5° | 114.0° |
| C30 | C29 | O33 | 122.2° | 126.0° |
| C30 | C29 | C28 | 128.9° | 126.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.7° | 119.9° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C16 | C15 | C14 | 119.4° | 120.0° |
| C16 | C15 | C38 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.0° | 119.9° |
| N05 | C14 | C15 | 126.7° | 126.7° |
| C14 | N05 | C06 | 125.3° | 125.0° |
| C14 | C15 | C38 | 120.6° | 120.0° |
| N05 | C06 | C07 | 120.8° | 120.1° |
| N05 | C06 | C13 | 118.9° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C17 | C18 | C37 | 120.4° | 120.0° |
| C18 | C17 | H171 | 120.2° | 120.0° |
| C15 | C38 | C37 | 120.1° | 120.0° |
| C15 | C38 | H381 | 119.9° | 120.0° |
| C29 | O33 | C26 | 112.3° | 109.4° |
| O33 | C29 | C28 | 108.9° | 108.1° |
| O33 | C26 | C25 | 123.7° | 125.6° |
| O33 | C26 | C27 | 108.6° | 108.7° |
| C29 | C28 | C27 | 104.9° | 106.7° |
| C29 | C28 | H281 | 127.6° | 126.6° |
| C35 | C34 | C25 | 119.8° | 119.9° |
| C34 | C35 | C22 | 119.7° | 120.1° |
| C35 | C34 | H341 | 120.1° | 120.1° |
| C34 | C35 | H351 | 120.2° | 119.9° |
| C34 | C25 | C26 | 120.1° | 120.2° |
| C34 | C25 | C24 | 120.3° | 119.7° |
| C25 | C34 | H341 | 120.1° | 120.1° |
| C35 | C22 | C21 | 122.4° | 119.9° |
| C35 | C22 | C23 | 120.0° | 120.3° |
| C22 | C35 | H351 | 120.2° | 120.0° |
| C07 | C06 | C13 | 120.2° | 119.9° |
| C06 | C07 | C08 | 119.2° | 119.9° |
| C06 | C07 | H071 | 120.4° | 120.0° |
| C06 | C13 | C12 | 120.3° | 119.9° |
| C06 | C13 | H131 | 119.9° | 120.1° |
| C25 | C26 | C27 | 127.7° | 125.6° |
| C26 | C25 | C24 | 119.5° | 120.2° |
| C26 | C27 | C28 | 105.2° | 107.1° |
| C26 | C27 | H271 | 127.4° | 126.4° |
| C19 | C18 | C37 | 118.9° | 120.0° |
| C18 | C19 | N20 | 118.6° | 120.0° |
| C18 | C19 | S36 | 117.4° | 120.0° |
| C18 | C37 | C38 | 119.8° | 120.0° |
| C18 | C37 | H371 | 120.1° | 120.0° |
| C38 | C37 | H371 | 120.1° | 120.0° |
| C37 | C38 | H381 | 120.0° | 120.0° |
| C27 | C28 | H281 | 127.5° | 126.6° |
| C28 | C27 | H271 | 127.4° | 126.4° |
| C25 | C24 | C23 | 119.9° | 119.8° |
| C25 | C24 | H241 | 120.1° | 120.1° |
| C19 | N20 | C21 | 113.8° | 120.0° |
| N20 | C19 | S36 | 121.6° | 120.0° |
| C19 | N20 | H201 | 123.1° | 120.0° |
| N20 | C21 | C22 | 122.1° | 109.5° |
| N20 | C21 | H211 | 106.2° | 109.5° |
| N20 | C21 | H212 | 106.2° | 109.5° |
| C21 | N20 | H201 | 123.1° | 120.1° |
| C07 | C08 | CL0 | 119.0° | 120.0° |
| C07 | C08 | C10 | 120.6° | 120.1° |
| C08 | C07 | H071 | 120.4° | 120.1° |
| C21 | C22 | C23 | 117.5° | 119.8° |
| C22 | C21 | H211 | 106.2° | 109.4° |
| C22 | C21 | H212 | 106.2° | 109.5° |
| C22 | C23 | C24 | 120.3° | 120.1° |
| C22 | C23 | H231 | 119.9° | 119.9° |
| C13 | C12 | C10 | 119.6° | 120.1° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C13 | C12 | H121 | 120.2° | 119.9° |
| C23 | C24 | H241 | 120.1° | 120.1° |
| C24 | C23 | H231 | 119.8° | 119.9° |
| CL0 | C08 | C10 | 120.4° | 120.0° |
| C08 | C10 | C12 | 120.0° | 120.1° |
| C08 | C10 | CL1 | 121.1° | 120.0° |
| C12 | C10 | CL1 | 118.8° | 119.9° |
| C10 | C12 | H121 | 120.2° | 120.0° |
| H211 | C21 | H212 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O40 | C02 | O01 | C03 | 179.2° | 179.9° |
| O40 | C02 | C03 | C39 | 1.4° | 0.0° |
| O40 | C02 | C03 | N04 | 178.7° | 179.7° |
| O40 | C02 | O01 | H1 | 0.0° | 0.0° |
| O01 | C02 | C03 | C39 | 179.4° | 180.0° |
| O01 | C02 | C03 | N04 | 0.6° | 0.2° |
| C02 | C03 | C39 | N04 | 180.0° | 179.8° |
| C02 | C03 | C39 | C14 | 179.7° | 179.9° |
| C02 | C03 | N04 | N05 | 179.7° | 180.0° |
| C03 | C02 | O01 | H1 | 179.3° | 180.0° |
| C02 | C03 | C39 | H391 | 0.3° | 0.0° |
| C03 | C39 | C14 | H391 | 180.0° | 179.9° |
| C39 | C03 | N04 | N05 | 0.3° | 0.2° |
| C03 | C39 | C14 | N05 | 0.8° | 0.4° |
| C03 | C39 | C14 | C15 | 179.1° | 179.9° |
| N04 | C03 | C39 | C14 | 0.3° | 0.4° |
| C03 | N04 | N05 | C14 | 0.9° | 0.0° |
| C03 | N04 | N05 | C06 | 179.1° | 179.9° |
| N04 | C03 | C39 | H391 | 179.8° | 179.8° |
| C39 | C14 | N05 | N04 | 1.0° | 0.2° |
| C39 | C14 | C15 | C16 | 37.8° | 152.7° |
| C39 | C14 | N05 | C15 | 178.4° | 179.8° |
| C39 | C14 | N05 | C06 | 179.3° | 179.7° |
| C39 | C14 | C15 | C38 | 142.3° | 27.0° |
| O32 | C30 | O31 | C29 | 179.4° | 180.0° |
| O32 | C30 | C29 | O33 | 10.6° | 180.0° |
| O32 | C30 | C29 | C28 | 170.9° | 0.0° |
| O32 | C30 | O31 | H2 | 0.0° | 0.0° |
| N04 | N05 | C14 | C06 | 178.2° | 179.9° |
| N04 | N05 | C14 | C15 | 179.4° | 180.0° |
| N04 | N05 | C06 | C07 | 112.7° | 134.7° |
| N04 | N05 | C06 | C13 | 68.3° | 45.0° |
| O31 | C30 | C29 | O33 | 168.8° | 0.0° |
| O31 | C30 | C29 | C28 | 9.7° | 180.0° |
| C30 | C29 | O33 | C28 | 178.8° | 180.0° |
| C30 | C29 | O33 | C26 | 180.0° | 179.8° |
| C30 | C29 | C28 | C27 | 179.6° | 180.0° |
| C30 | C29 | C28 | H281 | 0.4° | 0.1° |
| C29 | C30 | O31 | H2 | 179.4° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.9° | 179.7° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C17 | C16 | C15 | C38 | 0.0° | 0.0° |
| C16 | C17 | C18 | C19 | 179.6° | 179.7° |
| C16 | C17 | C18 | C37 | 0.2° | 0.3° |
| C16 | C15 | C14 | N05 | 140.2° | 27.0° |
| C16 | C15 | C14 | C38 | 179.9° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C38 | C37 | 0.6° | 0.3° |
| C15 | C16 | C17 | H171 | 179.8° | 179.7° |
| C16 | C15 | C38 | H381 | 179.5° | 179.8° |
| N05 | C14 | C15 | C38 | 39.6° | 153.2° |
| C14 | N05 | C06 | C07 | 69.3° | 45.4° |
| C14 | N05 | C06 | C13 | 109.7° | 135.0° |
| N05 | C14 | C39 | H391 | 179.2° | 179.8° |
| C15 | C14 | N05 | C06 | 2.4° | 0.1° |
| C14 | C15 | C38 | C37 | 179.3° | 180.0° |
| C14 | C15 | C16 | H161 | 0.1° | 0.3° |
| C14 | C15 | C38 | H381 | 0.7° | 0.1° |
| C15 | C14 | C39 | H391 | 0.9° | 0.0° |
| N05 | C06 | C07 | C13 | 178.9° | 179.7° |
| N05 | C06 | C07 | C08 | 179.4° | 180.0° |
| N05 | C06 | C13 | C12 | 179.5° | 179.9° |
| N05 | C06 | C13 | H131 | 0.5° | 0.0° |
| N05 | C06 | C07 | H071 | 0.6° | 0.1° |
| C17 | C18 | C19 | C37 | 179.4° | 180.0° |
| C17 | C18 | C37 | C38 | 0.7° | 0.5° |
| C17 | C18 | C19 | N20 | 60.2° | 145.0° |
| C17 | C18 | C19 | S36 | 137.1° | 35.0° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C17 | C18 | C37 | H371 | 179.3° | 180.0° |
| C15 | C38 | C37 | C18 | 0.9° | 0.5° |
| C15 | C38 | C37 | H381 | 180.0° | 179.9° |
| C38 | C15 | C16 | H161 | 180.0° | 180.0° |
| C15 | C38 | C37 | H371 | 179.1° | 180.0° |
| C29 | O33 | C26 | C25 | 178.8° | 180.0° |
| C29 | O33 | C26 | C27 | 1.0° | 0.2° |
| O33 | C29 | C28 | C27 | 0.9° | 0.0° |
| O33 | C29 | C28 | H281 | 179.1° | 179.9° |
| C26 | O33 | C29 | C28 | 1.2° | 0.2° |
| O33 | C26 | C25 | C34 | 14.7° | 179.9° |
| O33 | C26 | C25 | C27 | 177.4° | 179.7° |
| O33 | C26 | C27 | C28 | 0.4° | 0.2° |
| O33 | C26 | C25 | C24 | 162.7° | 0.3° |
| O33 | C26 | C27 | H271 | 179.7° | 179.7° |
| C29 | C28 | C27 | C26 | 0.3° | 0.1° |
| C29 | C28 | C27 | H281 | 180.0° | 179.9° |
| C29 | C28 | C27 | H271 | 179.7° | 179.8° |
| C35 | C34 | C25 | H341 | 180.0° | 180.0° |
| C34 | C35 | C22 | H351 | 180.0° | 179.9° |
| C35 | C34 | C25 | C26 | 178.8° | 180.0° |
| C35 | C34 | C25 | C24 | 1.4° | 0.3° |
| C34 | C35 | C22 | C21 | 179.2° | 180.0° |
| C34 | C35 | C22 | C23 | 0.7° | 0.2° |
| C25 | C34 | C35 | C22 | 0.3° | 0.0° |
| C34 | C25 | C26 | C24 | 177.4° | 179.8° |
| C34 | C25 | C26 | C27 | 167.9° | 0.2° |
| C34 | C25 | C24 | C23 | 1.4° | 0.3° |
| C34 | C25 | C24 | H241 | 178.6° | 179.8° |
| C25 | C34 | C35 | H351 | 179.7° | 179.9° |
| C35 | C22 | C21 | N20 | 15.0° | 90.2° |
| C35 | C22 | C21 | C23 | 178.5° | 179.8° |
| C35 | C22 | C23 | C24 | 0.7° | 0.2° |
| C35 | C22 | C21 | H211 | 106.8° | 29.7° |
| C35 | C22 | C21 | H212 | 136.7° | 149.8° |
| C35 | C22 | C23 | H231 | 179.4° | 179.7° |
| C22 | C35 | C34 | H341 | 179.7° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C06 | C13 | C12 | 0.6° | 0.3° |
| C06 | C07 | C08 | CL0 | 179.4° | 180.0° |
| C06 | C07 | C08 | C10 | 0.0° | 0.1° |
| C07 | C06 | C13 | H131 | 179.4° | 179.7° |
| C13 | C06 | C07 | C08 | 0.5° | 0.3° |
| C06 | C13 | C12 | H131 | 180.0° | 180.0° |
| C06 | C13 | C12 | C10 | 0.2° | 0.0° |
| C13 | C06 | C07 | H071 | 179.5° | 179.8° |
| C06 | C13 | C12 | H121 | 179.8° | 180.0° |
| C25 | C26 | C27 | C28 | 178.1° | 180.0° |
| C26 | C25 | C24 | C23 | 178.8° | 179.9° |
| C26 | C25 | C24 | H241 | 1.2° | 0.0° |
| C25 | C26 | C27 | H271 | 2.0° | 0.0° |
| C26 | C25 | C34 | H341 | 1.2° | 0.0° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 14.7° | 180.0° |
| C26 | C27 | C28 | H281 | 179.7° | 180.0° |
| C19 | C18 | C37 | C38 | 179.9° | 179.5° |
| C18 | C19 | N20 | S36 | 161.9° | 180.0° |
| C18 | C19 | N20 | C21 | 168.3° | 180.0° |
| C19 | C18 | C17 | H171 | 0.5° | 0.0° |
| C18 | C19 | N20 | H201 | 11.7° | 0.0° |
| C19 | C18 | C37 | H371 | 0.1° | 0.1° |
| C18 | C37 | C38 | H371 | 180.0° | 179.5° |
| C37 | C18 | C19 | N20 | 120.4° | 35.0° |
| C37 | C18 | C19 | S36 | 42.3° | 145.0° |
| C37 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C37 | C38 | H381 | 179.1° | 179.5° |
| C25 | C24 | C23 | C22 | 0.4° | 0.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | H231 | 179.6° | 180.0° |
| C24 | C25 | C34 | H341 | 178.6° | 179.8° |
| C19 | N20 | C21 | H201 | 180.0° | 180.0° |
| C19 | N20 | C21 | C22 | 64.2° | 180.0° |
| C19 | N20 | C21 | H211 | 174.1° | 60.1° |
| C19 | N20 | C21 | H212 | 57.5° | 60.0° |
| N20 | C21 | C22 | H211 | 121.7° | 120.0° |
| N20 | C21 | C22 | H212 | 121.7° | 120.0° |
| N20 | C21 | C22 | C23 | 166.5° | 90.0° |
| C21 | N20 | C19 | S36 | 29.8° | 0.0° |
| N20 | C21 | H211 | H212 | 114.3° | 120.0° |
| C07 | C08 | CL0 | C10 | 179.5° | 179.9° |
| C07 | C08 | C10 | C12 | 0.3° | 0.2° |
| C07 | C08 | C10 | CL1 | 179.7° | 179.9° |
| C21 | C22 | C23 | C24 | 179.2° | 180.0° |
| C22 | C21 | H211 | H212 | 114.3° | 120.0° |
| C22 | C21 | N20 | H201 | 115.8° | 0.0° |
| C21 | C22 | C23 | H231 | 0.8° | 0.0° |
| C21 | C22 | C35 | H351 | 0.9° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 71.7° | 150.0° |
| C23 | C22 | C21 | H212 | 44.8° | 30.0° |
| C22 | C23 | C24 | H241 | 179.6° | 180.0° |
| C23 | C22 | C35 | H351 | 179.3° | 179.7° |
| S36 | C19 | N20 | H201 | 150.2° | 180.0° |
| C13 | C12 | C10 | C08 | 0.2° | 0.3° |
| C13 | C12 | C10 | H121 | 180.0° | 180.0° |
| C13 | C12 | C10 | CL1 | 179.8° | 180.0° |
| CL0 | C08 | C10 | C12 | 179.8° | 179.7° |
| CL0 | C08 | C10 | CL1 | 0.2° | 0.0° |
| CL0 | C08 | C07 | H071 | 0.6° | 0.1° |
| C08 | C10 | C12 | CL1 | 180.0° | 179.7° |
| C10 | C08 | C07 | H071 | 180.0° | 180.0° |
| C08 | C10 | C12 | H121 | 179.8° | 179.7° |
| C10 | C12 | C13 | H131 | 179.8° | 180.0° |
| CL1 | C10 | C12 | H121 | 0.2° | 0.0° |
| H131 | C13 | C12 | H121 | 0.2° | 0.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.3° |
| H211 | C21 | N20 | H201 | 5.9° | 119.9° |
| H212 | C21 | N20 | H201 | 122.5° | 120.0° |
| H241 | C24 | C23 | H231 | 0.4° | 0.1° |
| H281 | C28 | C27 | H271 | 0.4° | 0.1° |
| H341 | C34 | C35 | H351 | 0.4° | 0.1° |
| H371 | C37 | C38 | H381 | 0.9° | 0.0° |
