YPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | O8 | sing | 1.36Å | 1.39Å | |
| C2 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.40Å | |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | C17 | sing | 1.48Å | 1.50Å | |
| O8 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C29 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C25 | sing | 1.48Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | F16 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | doub | 1.40Å | 1.44Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.44Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.39Å | Aromatic |
| C18 | O23 | sing | 1.36Å | 1.39Å | |
| N19 | C20 | doub | 1.32Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| C25 | N26 | sing | 1.35Å | 1.39Å | |
| C25 | O27 | doub | 1.22Å | 1.23Å | |
| N26 | C28 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 121.4° | 119.9° |
| C2 | C1 | O8 | 117.0° | 120.0° |
| C1 | C2 | N3 | 119.1° | 120.0° |
| C1 | C2 | N7 | 121.3° | 120.0° |
| N6 | C1 | O8 | 121.5° | 120.0° |
| C1 | N6 | C5 | 119.8° | 119.9° |
| C1 | O8 | C9 | 119.1° | 117.0° |
| N3 | C2 | N7 | 119.6° | 120.0° |
| C2 | N3 | C4 | 119.2° | 120.1° |
| C2 | N7 | HN7 | 109.5° | 120.0° |
| C2 | N7 | HN7A | 109.5° | 120.0° |
| N3 | C4 | C5 | 122.5° | 120.1° |
| N3 | C4 | H4 | 118.8° | 120.0° |
| C4 | C5 | N6 | 117.9° | 120.0° |
| C4 | C5 | C17 | 125.3° | 120.0° |
| C5 | C4 | H4 | 118.7° | 119.9° |
| N6 | C5 | C17 | 116.8° | 120.0° |
| C5 | C17 | C18 | 126.8° | 120.6° |
| C5 | C17 | C22 | 118.9° | 120.6° |
| O8 | C9 | C10 | 114.1° | 109.5° |
| O8 | C9 | C29 | 105.2° | 109.5° |
| O8 | C9 | H9 | 109.5° | 109.5° |
| C10 | C9 | C29 | 111.2° | 109.5° |
| C9 | C10 | C11 | 123.1° | 120.1° |
| C9 | C10 | C15 | 119.1° | 120.0° |
| C10 | C9 | H9 | 108.3° | 109.4° |
| C29 | C9 | H9 | 108.3° | 109.5° |
| C9 | C29 | H29 | 109.5° | 109.5° |
| C9 | C29 | H29A | 109.5° | 109.5° |
| C9 | C29 | H29B | 109.5° | 109.5° |
| C11 | C10 | C15 | 117.8° | 119.9° |
| C10 | C11 | C12 | 119.9° | 119.8° |
| C10 | C11 | C25 | 123.1° | 120.1° |
| C10 | C15 | C14 | 120.7° | 120.1° |
| C10 | C15 | H15 | 119.6° | 119.9° |
| C12 | C11 | C25 | 117.0° | 120.1° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C11 | C25 | N26 | 115.8° | 120.0° |
| C11 | C25 | O27 | 119.2° | 120.0° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C13 | C12 | H12 | 119.7° | 120.1° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.3° |
| C13 | C14 | F16 | 119.5° | 119.9° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C15 | C14 | F16 | 119.2° | 119.8° |
| C14 | C15 | H15 | 119.6° | 119.9° |
| C18 | C17 | C22 | 114.2° | 118.8° |
| C17 | C18 | N19 | 123.2° | 120.5° |
| C17 | C18 | O23 | 118.2° | 119.8° |
| C17 | C22 | C21 | 123.2° | 118.4° |
| C17 | C22 | H22 | 118.4° | 120.8° |
| N19 | C18 | O23 | 118.6° | 119.8° |
| C18 | N19 | C20 | 118.9° | 121.8° |
| C18 | O23 | C24 | 117.0° | 117.0° |
| N19 | C20 | C21 | 123.2° | 121.1° |
| N19 | C20 | H20 | 118.4° | 119.4° |
| C20 | C21 | C22 | 117.2° | 119.4° |
| C21 | C20 | H20 | 118.4° | 119.5° |
| C20 | C21 | H21 | 121.4° | 120.3° |
| C22 | C21 | H21 | 121.4° | 120.3° |
| C21 | C22 | H22 | 118.4° | 120.8° |
| O23 | C24 | H24 | 109.5° | 109.5° |
| O23 | C24 | H24A | 109.4° | 109.5° |
| O23 | C24 | H24B | 109.5° | 109.4° |
| N26 | C25 | O27 | 125.0° | 120.0° |
| C25 | N26 | C28 | 122.7° | 119.9° |
| C25 | N26 | HN26 | 118.7° | 120.0° |
| C28 | N26 | HN26 | 118.7° | 120.0° |
| N26 | C28 | H28 | 109.5° | 109.5° |
| N26 | C28 | H28A | 109.5° | 109.4° |
| N26 | C28 | H28B | 109.5° | 109.4° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
| H24 | C24 | H24A | 109.5° | 109.6° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.6° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.4° |
| H29 | C29 | H29A | 109.4° | 109.4° |
| H29 | C29 | H29B | 109.5° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | O8 | 179.9° | 179.7° |
| C1 | C2 | N3 | N7 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | C1 | N6 | C5 | 0.0° | 0.1° |
| C2 | C1 | O8 | C9 | 179.1° | 174.5° |
| C1 | C2 | N7 | HN7 | 179.9° | 0.0° |
| C1 | C2 | N7 | HN7A | 59.8° | 180.0° |
| N6 | C1 | C2 | N3 | 0.3° | 0.0° |
| N6 | C1 | C2 | N7 | 179.9° | 180.0° |
| C1 | N6 | C5 | C4 | 0.1° | 0.1° |
| C1 | N6 | C5 | C17 | 179.1° | 180.0° |
| N6 | C1 | O8 | C9 | 1.0° | 5.2° |
| O8 | C1 | C2 | N3 | 179.8° | 179.7° |
| O8 | C1 | C2 | N7 | 0.0° | 0.3° |
| O8 | C1 | N6 | C5 | 179.9° | 179.8° |
| C1 | O8 | C9 | C10 | 77.6° | 153.9° |
| C1 | O8 | C9 | C29 | 160.1° | 86.0° |
| C1 | O8 | C9 | H9 | 43.9° | 34.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | H4 | 179.8° | 180.0° |
| N3 | C2 | N7 | HN7 | 0.0° | 180.0° |
| N3 | C2 | N7 | HN7A | 120.0° | 0.0° |
| N7 | C2 | N3 | C4 | 179.8° | 179.9° |
| C2 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | N6 | 0.0° | 0.0° |
| N3 | C4 | C5 | C17 | 179.2° | 180.0° |
| C4 | C5 | N6 | C17 | 179.3° | 180.0° |
| C4 | C5 | C17 | C18 | 28.2° | 175.0° |
| C4 | C5 | C17 | C22 | 151.3° | 4.7° |
| N6 | C5 | C17 | C18 | 152.6° | 5.1° |
| N6 | C5 | C17 | C22 | 27.9° | 175.3° |
| N6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C17 | C18 | C22 | 179.5° | 179.6° |
| C5 | C17 | C18 | N19 | 179.6° | 179.9° |
| C5 | C17 | C18 | O23 | 0.3° | 0.1° |
| C5 | C17 | C22 | C21 | 179.6° | 179.8° |
| C17 | C5 | C4 | H4 | 0.8° | 0.0° |
| C5 | C17 | C22 | H22 | 0.4° | 0.1° |
| O8 | C9 | C10 | C29 | 118.9° | 120.1° |
| O8 | C9 | C10 | H9 | 122.2° | 120.0° |
| O8 | C9 | C29 | H9 | 117.0° | 120.0° |
| O8 | C9 | C10 | C11 | 139.9° | 157.5° |
| O8 | C9 | C10 | C15 | 40.3° | 22.3° |
| O8 | C9 | C29 | H29 | 180.0° | 60.0° |
| O8 | C9 | C29 | H29A | 60.0° | 180.0° |
| O8 | C9 | C29 | H29B | 60.0° | 60.0° |
| C10 | C9 | C29 | H9 | 118.9° | 119.9° |
| C9 | C10 | C11 | C15 | 179.8° | 179.8° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C25 | 0.3° | 0.1° |
| C9 | C10 | C15 | C14 | 179.9° | 179.7° |
| C9 | C10 | C15 | H15 | 0.1° | 0.1° |
| C10 | C9 | C29 | H29 | 55.9° | 180.0° |
| C10 | C9 | C29 | H29A | 64.1° | 60.0° |
| C10 | C9 | C29 | H29B | 175.9° | 60.1° |
| C29 | C9 | C10 | C11 | 101.2° | 82.4° |
| C29 | C9 | C10 | C15 | 78.6° | 97.7° |
| C9 | C29 | H29 | H29A | 120.0° | 120.0° |
| C9 | C29 | H29 | H29B | 120.0° | 120.0° |
| C9 | C29 | H29A | H29B | 120.0° | 120.1° |
| C10 | C11 | C12 | C25 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C14 | 0.1° | 0.5° |
| C10 | C11 | C25 | N26 | 135.7° | 175.3° |
| C10 | C11 | C25 | O27 | 45.0° | 4.7° |
| C11 | C10 | C9 | H9 | 17.7° | 37.5° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | H15 | 179.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.2° | 0.2° |
| C15 | C10 | C11 | C25 | 179.5° | 179.8° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | F16 | 179.9° | 179.7° |
| C15 | C10 | C9 | H9 | 162.5° | 142.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C25 | N26 | 44.6° | 4.7° |
| C12 | C11 | C25 | O27 | 134.6° | 175.3° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C25 | C11 | C12 | C13 | 179.6° | 180.0° |
| C11 | C25 | N26 | O27 | 179.2° | 180.0° |
| C11 | C25 | N26 | C28 | 179.4° | 179.9° |
| C25 | C11 | C12 | H12 | 0.4° | 0.0° |
| C11 | C25 | N26 | HN26 | 0.6° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | F16 | 180.0° | 180.0° |
| C13 | C14 | C15 | F16 | 179.8° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C15 | C14 | C13 | H13 | 179.8° | 179.7° |
| F16 | C14 | C13 | H13 | 0.0° | 0.1° |
| F16 | C14 | C15 | H15 | 0.1° | 0.1° |
| C17 | C18 | N19 | O23 | 179.9° | 180.0° |
| C17 | C18 | N19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.6° |
| C17 | C18 | O23 | C24 | 179.4° | 178.5° |
| C18 | C17 | C22 | H22 | 180.0° | 179.7° |
| C22 | C17 | C18 | N19 | 0.1° | 0.3° |
| C22 | C17 | C18 | O23 | 179.8° | 179.7° |
| C17 | C22 | C21 | C20 | 0.0° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | H21 | 180.0° | 179.7° |
| C18 | N19 | C20 | C21 | 0.0° | 0.0° |
| N19 | C18 | O23 | C24 | 0.5° | 1.5° |
| C18 | N19 | C20 | H20 | 180.0° | 180.0° |
| O23 | C18 | N19 | C20 | 179.9° | 180.0° |
| C18 | O23 | C24 | H24 | 180.0° | 54.7° |
| C18 | O23 | C24 | H24A | 60.0° | 65.4° |
| C18 | O23 | C24 | H24B | 60.0° | 174.6° |
| N19 | C20 | C21 | H20 | 180.0° | 180.0° |
| N19 | C20 | C21 | C22 | 0.1° | 0.3° |
| N19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | H22 | 179.9° | 179.8° |
| C22 | C21 | C20 | H20 | 179.9° | 179.7° |
| O23 | C24 | H24 | H24A | 120.0° | 120.1° |
| O23 | C24 | H24 | H24B | 120.0° | 119.9° |
| O23 | C24 | H24A | H24B | 120.0° | 119.9° |
| C25 | N26 | C28 | HN26 | 180.0° | 179.9° |
| C25 | N26 | C28 | H28 | 180.0° | 60.0° |
| C25 | N26 | C28 | H28A | 60.0° | 60.1° |
| C25 | N26 | C28 | H28B | 60.0° | 180.0° |
| O27 | C25 | N26 | C28 | 0.2° | 0.0° |
| O27 | C25 | N26 | HN26 | 179.8° | 180.0° |
| N26 | C28 | H28 | H28A | 120.0° | 120.0° |
| N26 | C28 | H28 | H28B | 120.0° | 120.0° |
| N26 | C28 | H28A | H28B | 120.0° | 119.9° |
| H9 | C9 | C29 | H29 | 63.0° | 60.1° |
| H9 | C9 | C29 | H29A | 177.0° | 59.9° |
| H9 | C9 | C29 | H29B | 57.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| HN26 | N26 | C28 | H28 | 0.0° | 119.9° |
| HN26 | N26 | C28 | H28A | 120.0° | 120.0° |
| HN26 | N26 | C28 | H28B | 120.0° | 0.1° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
