3YH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | N3 | sing | 1.38Å | 1.26Å | |
| C2 | C4 | sing | 1.48Å | 1.50Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N39 | C10 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.50Å | Aromatic |
| C11 | C41 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.50Å | |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N14 | sing | 1.35Å | 1.34Å | |
| N14 | C15 | sing | 1.40Å | 1.37Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.50Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | S27 | sing | 1.76Å | 1.61Å | |
| O28 | S27 | doub | 1.42Å | 1.44Å | |
| N30 | S27 | sing | 1.66Å | 1.60Å | |
| S27 | O29 | doub | 1.42Å | 1.43Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| N30 | HN3B | sing | 0.97Å | 1.00Å | |
| N39 | O40 | sing | 1.21Å | 1.34Å | Aromatic |
| O40 | C41 | sing | 1.34Å | 1.37Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 112.0° | 120.0° |
| N1 | C2 | N3 | 120.8° | 120.0° |
| N1 | C2 | C4 | 119.5° | 120.0° |
| N3 | C2 | C4 | 119.7° | 120.0° |
| C2 | N3 | HN3 | 120.0° | 120.0° |
| C2 | N3 | HN3A | 120.0° | 120.0° |
| C2 | C4 | C5 | 120.4° | 120.1° |
| C2 | C4 | C9 | 119.4° | 120.1° |
| HN3 | N3 | HN3A | 120.0° | 119.9° |
| C5 | C4 | C9 | 120.2° | 119.8° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C4 | C9 | C8 | 119.9° | 119.7° |
| C4 | C9 | H9 | 120.0° | 120.2° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | C7 | 119.6° | 120.3° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| C7 | C6 | H6 | 120.2° | 119.8° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C6 | C7 | H7 | 119.9° | 119.9° |
| C8 | C7 | H7 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.1° | 119.9° |
| C7 | C8 | C10 | 121.9° | 120.1° |
| C9 | C8 | C10 | 117.9° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.1° |
| C8 | C10 | N39 | 123.0° | 127.5° |
| C8 | C10 | C11 | 130.5° | 127.4° |
| N39 | C10 | C11 | 106.5° | 105.1° |
| C10 | N39 | O40 | 106.9° | 112.1° |
| C10 | C11 | C41 | 107.2° | 102.8° |
| C10 | C11 | C12 | 125.0° | 128.6° |
| C41 | C11 | C12 | 127.7° | 128.6° |
| C11 | C41 | O40 | 103.8° | 106.5° |
| C11 | C41 | H41 | 128.1° | 126.7° |
| C11 | C12 | O13 | 120.3° | 120.0° |
| C11 | C12 | N14 | 116.8° | 120.0° |
| O13 | C12 | N14 | 122.9° | 120.0° |
| C12 | N14 | C15 | 123.6° | 120.0° |
| C12 | N14 | HN14 | 118.2° | 120.0° |
| C15 | N14 | HN14 | 118.2° | 120.0° |
| N14 | C15 | C16 | 119.8° | 120.0° |
| N14 | C15 | C20 | 121.5° | 119.9° |
| C16 | C15 | C20 | 118.6° | 120.1° |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C15 | C20 | C19 | 120.4° | 120.1° |
| C15 | C20 | H20 | 119.8° | 120.0° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.2° | 119.9° |
| C17 | C18 | C21 | 120.5° | 120.0° |
| C19 | C18 | C21 | 120.3° | 120.1° |
| C18 | C19 | C20 | 120.6° | 119.9° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C18 | C21 | C22 | 116.0° | 120.1° |
| C18 | C21 | C26 | 124.6° | 120.2° |
| C20 | C19 | H19 | 119.7° | 120.1° |
| C19 | C20 | H20 | 119.8° | 119.9° |
| C22 | C21 | C26 | 119.4° | 119.7° |
| C21 | C22 | C23 | 121.4° | 119.9° |
| C21 | C22 | H22 | 119.3° | 120.1° |
| C21 | C26 | C25 | 118.6° | 119.9° |
| C21 | C26 | S27 | 124.8° | 120.0° |
| C23 | C22 | H22 | 119.3° | 120.1° |
| C22 | C23 | C24 | 119.0° | 120.2° |
| C22 | C23 | H23 | 120.5° | 120.0° |
| C24 | C23 | H23 | 120.5° | 119.9° |
| C23 | C24 | C25 | 119.7° | 120.2° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C25 | C24 | H24 | 120.1° | 119.8° |
| C24 | C25 | C26 | 121.8° | 120.1° |
| C24 | C25 | H25 | 119.1° | 119.9° |
| C26 | C25 | H25 | 119.1° | 119.9° |
| C25 | C26 | S27 | 116.6° | 120.1° |
| C26 | S27 | O28 | 111.9° | 106.4° |
| C26 | S27 | N30 | 110.4° | 107.2° |
| C26 | S27 | O29 | 106.4° | 106.4° |
| O28 | S27 | N30 | 109.9° | 106.4° |
| O28 | S27 | O29 | 110.2° | 123.1° |
| N30 | S27 | O29 | 107.9° | 106.4° |
| S27 | N30 | HN30 | 109.5° | 120.0° |
| S27 | N30 | HN3B | 109.4° | 120.0° |
| HN30 | N30 | HN3B | 109.5° | 120.0° |
| N39 | O40 | C41 | 115.6° | 113.4° |
| O40 | C41 | H41 | 128.1° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 179.5° | 180.0° |
| N1 | C2 | N3 | HN3 | 179.5° | 0.0° |
| N1 | C2 | N3 | HN3A | 0.5° | 180.0° |
| N1 | C2 | C4 | C5 | 11.3° | 179.7° |
| N1 | C2 | C4 | C9 | 168.7° | 0.1° |
| HN1 | N1 | C2 | N3 | 179.5° | 180.0° |
| HN1 | N1 | C2 | C4 | 0.0° | 0.0° |
| C2 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| N3 | C2 | C4 | C5 | 168.2° | 0.3° |
| N3 | C2 | C4 | C9 | 11.7° | 180.0° |
| C4 | C2 | N3 | HN3 | 0.0° | 180.0° |
| C4 | C2 | N3 | HN3A | 180.0° | 0.1° |
| C2 | C4 | C5 | C9 | 180.0° | 179.6° |
| C2 | C4 | C5 | C6 | 179.1° | 180.0° |
| C2 | C4 | C5 | H5 | 0.9° | 0.1° |
| C2 | C4 | C9 | C8 | 179.8° | 179.8° |
| C2 | C4 | C9 | H9 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C4 | C9 | C8 | 0.3° | 0.6° |
| C5 | C4 | C9 | H9 | 179.7° | 179.7° |
| C9 | C4 | C5 | C6 | 0.9° | 0.4° |
| C9 | C4 | C5 | H5 | 179.1° | 179.7° |
| C4 | C9 | C8 | C7 | 1.5° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.7° |
| C4 | C9 | C8 | C10 | 178.6° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| H5 | C5 | C6 | C7 | 179.2° | 180.0° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.5° | 0.2° |
| C6 | C7 | C8 | C10 | 178.5° | 180.0° |
| H6 | C6 | C7 | C8 | 179.6° | 180.0° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| C7 | C8 | C9 | C10 | 177.1° | 179.8° |
| C7 | C8 | C9 | H9 | 178.5° | 179.8° |
| C7 | C8 | C10 | N39 | 99.0° | 144.7° |
| C7 | C8 | C10 | C11 | 83.7° | 34.9° |
| H7 | C7 | C8 | C9 | 178.5° | 179.8° |
| H7 | C7 | C8 | C10 | 1.5° | 0.0° |
| C9 | C8 | C10 | N39 | 78.0° | 35.1° |
| C9 | C8 | C10 | C11 | 99.2° | 145.3° |
| C10 | C8 | C9 | H9 | 1.4° | 0.0° |
| C8 | C10 | N39 | C11 | 177.8° | 179.7° |
| C8 | C10 | C11 | C41 | 178.5° | 179.9° |
| C8 | C10 | C11 | C12 | 1.7° | 0.1° |
| C8 | C10 | N39 | O40 | 178.6° | 179.9° |
| N39 | C10 | C11 | C41 | 0.9° | 0.2° |
| N39 | C10 | C11 | C12 | 179.3° | 179.7° |
| C10 | N39 | O40 | C41 | 0.3° | 0.1° |
| C10 | C11 | C41 | C12 | 179.8° | 180.0° |
| C10 | C11 | C12 | O13 | 17.6° | 0.0° |
| C10 | C11 | C12 | N14 | 163.2° | 180.0° |
| C11 | C10 | N39 | O40 | 0.7° | 0.2° |
| C10 | C11 | C41 | O40 | 0.7° | 0.2° |
| C10 | C11 | C41 | H41 | 179.3° | 180.0° |
| C41 | C11 | C12 | O13 | 162.1° | 179.9° |
| C41 | C11 | C12 | N14 | 17.1° | 0.1° |
| C11 | C41 | O40 | N39 | 0.3° | 0.0° |
| C11 | C41 | O40 | H41 | 180.0° | 179.8° |
| C11 | C12 | O13 | N14 | 179.1° | 180.0° |
| C11 | C12 | N14 | C15 | 173.9° | 174.7° |
| C11 | C12 | N14 | HN14 | 6.1° | 5.3° |
| C12 | C11 | C41 | O40 | 179.5° | 179.8° |
| C12 | C11 | C41 | H41 | 0.6° | 0.0° |
| O13 | C12 | N14 | C15 | 6.9° | 5.3° |
| O13 | C12 | N14 | HN14 | 173.1° | 174.7° |
| C12 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 63.4° | 146.8° |
| C12 | N14 | C15 | C20 | 119.3° | 33.5° |
| N14 | C15 | C16 | C20 | 177.4° | 179.7° |
| N14 | C15 | C16 | C17 | 179.0° | 180.0° |
| N14 | C15 | C16 | H16 | 1.0° | 0.1° |
| N14 | C15 | C20 | C19 | 179.2° | 179.7° |
| N14 | C15 | C20 | H20 | 0.8° | 0.1° |
| HN14 | N14 | C15 | C16 | 116.6° | 33.1° |
| HN14 | N14 | C15 | C20 | 60.7° | 146.5° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.2° | 0.0° |
| C15 | C16 | C17 | H17 | 178.8° | 180.0° |
| C16 | C15 | C20 | C19 | 1.9° | 0.6° |
| C16 | C15 | C20 | H20 | 178.2° | 179.7° |
| C20 | C15 | C16 | C17 | 1.6° | 0.3° |
| C20 | C15 | C16 | H16 | 178.4° | 179.8° |
| C15 | C20 | C19 | C18 | 1.6° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.6° |
| C15 | C20 | C19 | H19 | 178.4° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C16 | C17 | C18 | C21 | 179.0° | 180.0° |
| H16 | C16 | C17 | C18 | 178.8° | 179.9° |
| H16 | C16 | C17 | H17 | 1.2° | 0.0° |
| C17 | C18 | C19 | C21 | 178.1° | 180.0° |
| C17 | C18 | C19 | C20 | 1.1° | 0.3° |
| C17 | C18 | C19 | H19 | 178.9° | 180.0° |
| C17 | C18 | C21 | C22 | 99.8° | 114.6° |
| C17 | C18 | C21 | C26 | 80.7° | 65.8° |
| H17 | C17 | C18 | C19 | 179.1° | 180.0° |
| H17 | C17 | C18 | C21 | 1.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 178.4° | 179.8° |
| C19 | C18 | C21 | C22 | 78.2° | 65.4° |
| C19 | C18 | C21 | C26 | 101.2° | 114.2° |
| C21 | C18 | C19 | C20 | 179.2° | 179.7° |
| C21 | C18 | C19 | H19 | 0.8° | 0.0° |
| C18 | C21 | C22 | C26 | 179.5° | 179.7° |
| C18 | C21 | C22 | C23 | 179.9° | 180.0° |
| C18 | C21 | C22 | H22 | 0.1° | 0.1° |
| C18 | C21 | C26 | C25 | 179.6° | 179.7° |
| C18 | C21 | C26 | S27 | 1.0° | 0.1° |
| H19 | C19 | C20 | H20 | 1.6° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.6° |
| C22 | C21 | C26 | S27 | 179.6° | 179.7° |
| C26 | C21 | C22 | C23 | 0.4° | 0.3° |
| C26 | C21 | C22 | H22 | 179.5° | 179.7° |
| C21 | C26 | C25 | C24 | 0.2° | 0.6° |
| C21 | C26 | C25 | S27 | 179.5° | 179.7° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C21 | C26 | S27 | O28 | 38.0° | 51.2° |
| C21 | C26 | S27 | N30 | 84.8° | 62.4° |
| C21 | C26 | S27 | O29 | 158.4° | 175.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| H22 | C22 | C23 | C24 | 179.6° | 180.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| H23 | C23 | C24 | C25 | 180.0° | 179.9° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.6° |
| C24 | C25 | C26 | S27 | 179.3° | 179.7° |
| H24 | C24 | C25 | C26 | 179.8° | 179.7° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| C25 | C26 | S27 | O28 | 142.6° | 128.5° |
| C25 | C26 | S27 | N30 | 94.7° | 117.9° |
| C25 | C26 | S27 | O29 | 22.2° | 4.4° |
| H25 | C25 | C26 | S27 | 0.7° | 0.1° |
| C26 | S27 | O28 | N30 | 123.1° | 114.1° |
| C26 | S27 | O28 | O29 | 118.2° | 123.0° |
| C26 | S27 | N30 | O29 | 115.9° | 113.5° |
| C26 | S27 | N30 | HN30 | 180.0° | 0.1° |
| C26 | S27 | N30 | HN3B | 60.0° | 180.0° |
| O28 | S27 | N30 | O29 | 120.1° | 132.9° |
| O28 | S27 | N30 | HN30 | 56.0° | 113.5° |
| O28 | S27 | N30 | HN3B | 64.0° | 66.4° |
| S27 | N30 | HN30 | HN3B | 120.0° | 179.9° |
| O29 | S27 | N30 | HN30 | 64.1° | 113.6° |
| O29 | S27 | N30 | HN3B | 175.9° | 66.5° |
| N39 | O40 | C41 | H41 | 179.7° | 179.9° |
