WR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C15 | doub | 1.23Å | 1.22Å | |
| C15 | O5 | sing | 1.37Å | 1.45Å | |
| C15 | N2 | sing | 1.38Å | 1.33Å | |
| O5 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.50Å | 1.52Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| N2 | C7 | sing | 1.44Å | 1.45Å | |
| N2 | HN2 | sing | 1.02Å | 1.00Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C6 | O3 | doub | 1.23Å | 1.23Å | |
| C6 | N1 | sing | 1.39Å | 1.34Å | |
| N1 | C4 | sing | 1.44Å | 1.46Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| C4 | C3 | sing | 1.52Å | 1.52Å | |
| C4 | C5 | sing | 1.52Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C5 | H53 | sing | 1.10Å | 1.10Å | |
| C3 | C2 | sing | 1.52Å | 1.54Å | |
| C3 | O2 | doub | 1.23Å | 1.24Å | |
| C2 | C1 | sing | 1.52Å | 1.53Å | |
| C2 | H21A | sing | 1.10Å | 1.10Å | |
| C2 | H22A | sing | 1.10Å | 1.10Å | |
| C1 | O1 | sing | 1.42Å | 1.42Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C15 | O5 | 119.4° | 124.6° |
| O4 | C15 | N2 | 126.8° | 125.6° |
| O5 | C15 | N2 | 113.7° | 109.8° |
| C15 | O5 | C16 | 123.9° | 115.9° |
| C15 | N2 | C7 | 126.8° | 123.8° |
| C15 | N2 | HN2 | 116.6° | 118.1° |
| O5 | C16 | C17 | 115.4° | 109.1° |
| O5 | C16 | H161 | 107.5° | 109.0° |
| O5 | C16 | H162 | 106.2° | 109.2° |
| C17 | C16 | H161 | 107.5° | 111.0° |
| C17 | C16 | H162 | 106.2° | 110.7° |
| C16 | C17 | C18 | 118.1° | 119.7° |
| C16 | C17 | C22 | 122.5° | 119.6° |
| H161 | C16 | H162 | 114.2° | 107.8° |
| C18 | C17 | C22 | 119.4° | 120.7° |
| C17 | C18 | C19 | 120.4° | 119.7° |
| C17 | C18 | H18 | 119.8° | 120.8° |
| C17 | C22 | C21 | 120.0° | 119.7° |
| C17 | C22 | H22 | 120.0° | 120.9° |
| C19 | C18 | H18 | 119.8° | 119.5° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.0° | 119.4° |
| C7 | N2 | HN2 | 116.6° | 118.1° |
| N2 | C7 | C6 | 111.4° | 107.2° |
| N2 | C7 | C8 | 108.4° | 112.2° |
| N2 | C7 | H7 | 109.2° | 106.6° |
| C6 | C7 | C8 | 110.4° | 110.3° |
| C6 | C7 | H7 | 107.1° | 109.1° |
| C7 | C6 | O3 | 121.2° | 123.0° |
| C7 | C6 | N1 | 116.9° | 112.2° |
| C8 | C7 | H7 | 110.3° | 111.3° |
| C7 | C8 | C9 | 109.1° | 112.7° |
| C7 | C8 | H81 | 109.6° | 110.3° |
| C7 | C8 | H82 | 109.7° | 110.4° |
| C9 | C8 | H81 | 109.6° | 109.6° |
| C9 | C8 | H82 | 109.7° | 108.2° |
| C8 | C9 | C14 | 118.8° | 119.4° |
| C8 | C9 | C10 | 121.1° | 119.4° |
| H81 | C8 | H82 | 109.1° | 105.2° |
| C14 | C9 | C10 | 120.2° | 121.2° |
| C9 | C14 | C13 | 119.8° | 119.4° |
| C9 | C14 | H14 | 120.1° | 121.1° |
| C9 | C10 | C11 | 120.0° | 119.4° |
| C9 | C10 | H10 | 120.0° | 121.2° |
| C11 | C10 | H10 | 120.1° | 119.5° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 120.1° | 119.5° |
| O3 | C6 | N1 | 121.9° | 124.8° |
| C6 | N1 | C4 | 122.5° | 123.5° |
| C6 | N1 | HN1 | 118.8° | 118.3° |
| C4 | N1 | HN1 | 118.7° | 118.2° |
| N1 | C4 | C3 | 110.9° | 107.3° |
| N1 | C4 | C5 | 111.1° | 111.9° |
| N1 | C4 | H4 | 108.2° | 106.6° |
| C3 | C4 | C5 | 111.9° | 110.6° |
| C3 | C4 | H4 | 107.4° | 109.5° |
| C4 | C3 | C2 | 117.5° | 115.9° |
| C4 | C3 | O2 | 119.3° | 121.8° |
| C5 | C4 | H4 | 107.1° | 110.7° |
| C4 | C5 | H51 | 109.5° | 111.0° |
| C4 | C5 | H52 | 109.5° | 110.8° |
| C4 | C5 | H53 | 109.5° | 111.4° |
| H51 | C5 | H52 | 109.5° | 108.2° |
| H51 | C5 | H53 | 109.5° | 107.6° |
| H52 | C5 | H53 | 109.5° | 107.7° |
| C2 | C3 | O2 | 123.2° | 122.3° |
| C3 | C2 | C1 | 116.5° | 113.2° |
| C3 | C2 | H21A | 107.2° | 107.3° |
| C3 | C2 | H22A | 105.5° | 107.7° |
| C1 | C2 | H21A | 107.2° | 109.2° |
| C1 | C2 | H22A | 105.5° | 110.1° |
| C2 | C1 | O1 | 107.7° | 110.4° |
| C2 | C1 | H11A | 110.0° | 109.9° |
| C2 | C1 | H12A | 110.5° | 112.3° |
| H21A | C2 | H22A | 115.2° | 109.3° |
| O1 | C1 | H11A | 110.1° | 107.2° |
| O1 | C1 | H12A | 110.5° | 108.8° |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| H11A | C1 | H12A | 108.1° | 108.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C15 | O5 | N2 | 177.7° | 180.0° |
| O4 | C15 | O5 | C16 | 23.2° | 0.0° |
| O4 | C15 | N2 | C7 | 0.9° | 0.1° |
| O4 | C15 | N2 | HN2 | 179.2° | 180.0° |
| C15 | O5 | C16 | C17 | 53.8° | 180.0° |
| C15 | O5 | C16 | H161 | 66.2° | 58.6° |
| C15 | O5 | C16 | H162 | 171.1° | 58.9° |
| O5 | C15 | N2 | C7 | 178.4° | 180.0° |
| O5 | C15 | N2 | HN2 | 1.6° | 0.0° |
| N2 | C15 | O5 | C16 | 154.6° | 180.0° |
| C15 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C15 | N2 | C7 | C6 | 104.4° | 86.8° |
| C15 | N2 | C7 | C8 | 133.9° | 152.0° |
| C15 | N2 | C7 | H7 | 13.7° | 30.0° |
| O5 | C16 | C17 | H161 | 120.0° | 120.1° |
| O5 | C16 | C17 | H162 | 117.3° | 120.2° |
| O5 | C16 | H161 | H162 | 117.6° | 118.4° |
| O5 | C16 | C17 | C18 | 174.8° | 90.0° |
| O5 | C16 | C17 | C22 | 5.7° | 90.0° |
| C17 | C16 | H161 | H162 | 117.6° | 121.4° |
| C16 | C17 | C18 | C22 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 0.2° | 0.1° |
| C16 | C17 | C22 | C21 | 179.9° | 179.9° |
| C16 | C17 | C22 | H22 | 0.1° | 0.0° |
| H161 | C16 | C17 | C18 | 54.8° | 30.2° |
| H161 | C16 | C17 | C22 | 125.7° | 149.9° |
| H162 | C16 | C17 | C18 | 67.9° | 149.9° |
| H162 | C16 | C17 | C22 | 111.6° | 30.2° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C17 | C22 | C21 | 0.5° | 0.0° |
| C18 | C17 | C22 | H22 | 179.5° | 180.0° |
| C22 | C17 | C18 | C19 | 0.8° | 0.0° |
| C22 | C17 | C18 | H18 | 179.3° | 180.0° |
| C17 | C22 | C21 | C20 | 0.3° | 0.1° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C17 | C22 | C21 | H21 | 179.6° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C18 | C19 | C20 | H20 | 179.4° | 179.9° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.9° | 0.1° |
| C19 | C20 | C21 | H21 | 179.1° | 180.0° |
| H19 | C19 | C20 | C21 | 179.4° | 180.0° |
| H19 | C19 | C20 | H20 | 0.6° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| H20 | C20 | C21 | C22 | 179.1° | 180.0° |
| H20 | C20 | C21 | H21 | 0.9° | 0.1° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
| N2 | C7 | C6 | C8 | 120.5° | 122.4° |
| N2 | C7 | C6 | H7 | 119.4° | 115.1° |
| N2 | C7 | C8 | H7 | 119.5° | 119.3° |
| N2 | C7 | C8 | C9 | 56.0° | 79.3° |
| N2 | C7 | C8 | H81 | 64.0° | 157.7° |
| N2 | C7 | C8 | H82 | 176.2° | 41.9° |
| N2 | C7 | C6 | O3 | 4.0° | 35.0° |
| N2 | C7 | C6 | N1 | 173.8° | 142.8° |
| HN2 | N2 | C7 | C6 | 75.6° | 93.3° |
| HN2 | N2 | C7 | C8 | 46.1° | 27.9° |
| HN2 | N2 | C7 | H7 | 166.3° | 149.9° |
| C6 | C7 | C8 | H7 | 118.2° | 121.2° |
| C6 | C7 | C8 | C9 | 178.3° | 161.3° |
| C6 | C7 | C8 | H81 | 58.3° | 38.3° |
| C6 | C7 | C8 | H82 | 61.5° | 77.5° |
| C7 | C6 | O3 | N1 | 177.7° | 177.5° |
| C7 | C6 | N1 | C4 | 173.3° | 177.7° |
| C7 | C6 | N1 | HN1 | 6.6° | 2.3° |
| C7 | C8 | C9 | H81 | 120.0° | 123.4° |
| C7 | C8 | C9 | H82 | 120.2° | 122.5° |
| C7 | C8 | H81 | H82 | 120.2° | 119.1° |
| C7 | C8 | C9 | C14 | 91.6° | 90.0° |
| C7 | C8 | C9 | C10 | 88.1° | 90.0° |
| C8 | C7 | C6 | O3 | 116.5° | 87.5° |
| C8 | C7 | C6 | N1 | 65.6° | 94.8° |
| H7 | C7 | C8 | C9 | 63.5° | 40.1° |
| H7 | C7 | C8 | H81 | 176.5° | 82.9° |
| H7 | C7 | C8 | H82 | 56.7° | 161.2° |
| H7 | C7 | C6 | O3 | 123.4° | 150.0° |
| H7 | C7 | C6 | N1 | 54.5° | 27.7° |
| C9 | C8 | H81 | H82 | 120.2° | 116.1° |
| C8 | C9 | C14 | C10 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 0.5° | 0.1° |
| C8 | C9 | C14 | C13 | 179.3° | 180.0° |
| C8 | C9 | C14 | H14 | 0.7° | 0.0° |
| H81 | C8 | C9 | C14 | 148.5° | 146.7° |
| H81 | C8 | C9 | C10 | 31.8° | 33.4° |
| H82 | C8 | C9 | C14 | 28.6° | 32.5° |
| H82 | C8 | C9 | C10 | 151.7° | 147.6° |
| C14 | C9 | C10 | C11 | 0.2° | 0.0° |
| C14 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C14 | C13 | C12 | 0.4° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | H13 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.0° |
| C10 | C9 | C14 | H14 | 179.6° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 179.9° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.0° |
| O3 | C6 | N1 | C4 | 4.5° | 0.0° |
| O3 | C6 | N1 | HN1 | 175.5° | 180.0° |
| C6 | N1 | C4 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C4 | C3 | 85.0° | 87.3° |
| C6 | N1 | C4 | C5 | 149.9° | 151.2° |
| C6 | N1 | C4 | H4 | 32.6° | 30.0° |
| N1 | C4 | C3 | C5 | 124.6° | 122.3° |
| N1 | C4 | C3 | H4 | 118.1° | 115.4° |
| N1 | C4 | C5 | H4 | 118.0° | 118.8° |
| N1 | C4 | C5 | H51 | 83.2° | 179.5° |
| N1 | C4 | C5 | H52 | 156.8° | 59.2° |
| N1 | C4 | C5 | H53 | 36.8° | 60.7° |
| N1 | C4 | C3 | C2 | 30.7° | 145.4° |
| N1 | C4 | C3 | O2 | 151.3° | 36.6° |
| HN1 | N1 | C4 | C3 | 95.0° | 92.7° |
| HN1 | N1 | C4 | C5 | 30.1° | 28.8° |
| HN1 | N1 | C4 | H4 | 147.4° | 150.0° |
| C3 | C4 | C5 | H4 | 117.5° | 121.6° |
| C3 | C4 | C5 | H51 | 152.3° | 61.0° |
| C3 | C4 | C5 | H52 | 32.3° | 178.8° |
| C3 | C4 | C5 | H53 | 87.7° | 58.9° |
| C4 | C3 | C2 | O2 | 177.9° | 178.0° |
| C4 | C3 | C2 | C1 | 179.9° | 179.6° |
| C4 | C3 | C2 | H21A | 60.0° | 59.9° |
| C4 | C3 | C2 | H22A | 63.3° | 57.6° |
| C4 | C5 | H51 | H52 | 120.0° | 121.8° |
| C4 | C5 | H51 | H53 | 120.0° | 122.1° |
| C4 | C5 | H52 | H53 | 120.0° | 122.0° |
| C5 | C4 | C3 | C2 | 155.3° | 92.3° |
| C5 | C4 | C3 | O2 | 26.7° | 85.6° |
| H4 | C4 | C5 | H51 | 34.8° | 60.7° |
| H4 | C4 | C5 | H52 | 85.2° | 59.6° |
| H4 | C4 | C5 | H53 | 154.8° | 179.5° |
| H4 | C4 | C3 | C2 | 87.4° | 30.0° |
| H4 | C4 | C3 | O2 | 90.6° | 152.0° |
| H51 | C5 | H52 | H53 | 120.0° | 116.0° |
| C3 | C2 | C1 | H21A | 120.0° | 119.4° |
| C3 | C2 | C1 | H22A | 116.7° | 120.6° |
| C3 | C2 | H21A | H22A | 117.1° | 116.5° |
| C3 | C2 | C1 | O1 | 147.9° | 61.9° |
| C3 | C2 | C1 | H11A | 27.9° | 180.0° |
| C3 | C2 | C1 | H12A | 91.4° | 59.7° |
| O2 | C3 | C2 | C1 | 2.2° | 1.7° |
| O2 | C3 | C2 | H21A | 122.1° | 122.1° |
| O2 | C3 | C2 | H22A | 114.6° | 120.3° |
| C1 | C2 | H21A | H22A | 117.1° | 120.5° |
| C2 | C1 | O1 | H11A | 120.0° | 119.7° |
| C2 | C1 | O1 | H12A | 120.7° | 123.6° |
| C2 | C1 | H11A | H12A | 120.7° | 122.9° |
| C2 | C1 | O1 | HO1 | 152.3° | 160.9° |
| H21A | C2 | C1 | O1 | 92.1° | 178.8° |
| H21A | C2 | C1 | H11A | 147.9° | 60.7° |
| H21A | C2 | C1 | H12A | 28.6° | 59.7° |
| H22A | C2 | C1 | O1 | 31.2° | 58.7° |
| H22A | C2 | C1 | H11A | 88.8° | 59.3° |
| H22A | C2 | C1 | H12A | 151.9° | 179.7° |
| O1 | C1 | H11A | H12A | 120.8° | 117.1° |
| H11A | C1 | O1 | HO1 | 87.7° | 79.4° |
| H12A | C1 | O1 | HO1 | 31.6° | 37.3° |
