W2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.45Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N11 | sing | 1.38Å | 1.34Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | S18 | sing | 1.76Å | 1.76Å | |
| S18 | O19 | doub | 1.42Å | 1.43Å | |
| S18 | N20 | sing | 1.66Å | 1.63Å | |
| S18 | O21 | doub | 1.42Å | 1.43Å | |
| N20 | C22 | sing | 1.35Å | 1.36Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | O24 | doub | 1.21Å | 1.23Å | |
| C23 | C25 | sing | 1.54Å | 1.54Å | |
| C23 | N28 | sing | 1.49Å | 1.47Å | |
| C25 | C26 | sing | 1.54Å | 1.52Å | |
| C26 | C27 | sing | 1.54Å | 1.51Å | |
| C27 | N28 | sing | 1.49Å | 1.47Å | |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C10 | HC10 | sing | 1.08Å | 1.08Å | |
| N11 | H11B | sing | 0.97Å | 1.00Å | |
| N11 | H11A | sing | 0.97Å | 1.00Å | |
| C13 | HC13 | sing | 1.08Å | 1.08Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C23 | HC23 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| N28 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.7° | 121.5° |
| N1 | C2 | N3 | 128.4° | 123.0° |
| N1 | C2 | HC2 | 115.8° | 118.5° |
| N1 | C6 | C5 | 120.5° | 118.2° |
| N1 | C6 | N11 | 118.0° | 120.9° |
| C2 | N3 | C4 | 115.2° | 120.4° |
| N3 | C2 | HC2 | 115.8° | 118.5° |
| N3 | C4 | C5 | 122.5° | 118.8° |
| N3 | C4 | C7 | 118.1° | 121.8° |
| C5 | C4 | C7 | 119.4° | 119.4° |
| C4 | C5 | C6 | 115.7° | 118.1° |
| C4 | C5 | C10 | 118.4° | 120.0° |
| C4 | C7 | C8 | 121.2° | 119.4° |
| C4 | C7 | HC7 | 119.4° | 120.3° |
| C6 | C5 | C10 | 125.9° | 121.9° |
| C5 | C6 | N11 | 121.5° | 120.9° |
| C5 | C10 | C9 | 121.0° | 119.8° |
| C5 | C10 | HC10 | 119.5° | 120.1° |
| C6 | N11 | H11B | 109.5° | 120.0° |
| C6 | N11 | H11A | 109.5° | 120.0° |
| C7 | C8 | C9 | 118.4° | 120.6° |
| C7 | C8 | C12 | 120.9° | 119.7° |
| C8 | C7 | HC7 | 119.4° | 120.3° |
| C9 | C8 | C12 | 120.7° | 119.7° |
| C8 | C9 | C10 | 121.7° | 120.8° |
| C8 | C9 | HC9 | 119.2° | 119.6° |
| C8 | C12 | C13 | 121.7° | 120.1° |
| C8 | C12 | C17 | 119.8° | 120.1° |
| C10 | C9 | HC9 | 119.2° | 119.6° |
| C9 | C10 | HC10 | 119.5° | 120.1° |
| C13 | C12 | C17 | 118.5° | 119.8° |
| C12 | C13 | C14 | 120.8° | 119.9° |
| C12 | C13 | HC13 | 119.6° | 120.1° |
| C12 | C17 | C16 | 120.0° | 119.9° |
| C12 | C17 | HC17 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C14 | C13 | HC13 | 119.6° | 120.0° |
| C13 | C14 | HC14 | 119.8° | 120.0° |
| C14 | C15 | C16 | 118.8° | 120.3° |
| C15 | C14 | HC14 | 119.8° | 119.9° |
| C14 | C15 | HC15 | 120.6° | 119.9° |
| C15 | C16 | C17 | 121.4° | 120.1° |
| C15 | C16 | S18 | 119.9° | 120.0° |
| C16 | C15 | HC15 | 120.6° | 119.8° |
| C17 | C16 | S18 | 118.5° | 119.9° |
| C16 | C17 | HC17 | 120.0° | 120.1° |
| C16 | S18 | O19 | 108.3° | 106.4° |
| C16 | S18 | N20 | 105.8° | 107.2° |
| C16 | S18 | O21 | 107.9° | 106.4° |
| O19 | S18 | N20 | 107.2° | 106.4° |
| O19 | S18 | O21 | 119.6° | 123.1° |
| N20 | S18 | O21 | 107.3° | 106.4° |
| S18 | N20 | C22 | 125.5° | 120.0° |
| S18 | N20 | HN20 | 117.3° | 120.0° |
| N20 | C22 | C23 | 114.2° | 120.0° |
| N20 | C22 | O24 | 124.8° | 120.0° |
| C22 | N20 | HN20 | 117.2° | 119.9° |
| C23 | C22 | O24 | 121.0° | 120.0° |
| C22 | C23 | C25 | 110.5° | 110.4° |
| C22 | C23 | N28 | 111.9° | 110.4° |
| C22 | C23 | HC23 | 109.0° | 110.4° |
| C25 | C23 | N28 | 106.8° | 104.6° |
| C23 | C25 | C26 | 105.2° | 105.1° |
| C25 | C23 | HC23 | 108.9° | 110.4° |
| C23 | C25 | H25A | 110.5° | 110.3° |
| C23 | C25 | H25B | 110.5° | 110.3° |
| C23 | N28 | C27 | 107.3° | 104.2° |
| N28 | C23 | HC23 | 109.8° | 110.5° |
| C23 | N28 | H1 | 110.0° | 111.0° |
| C25 | C26 | C27 | 104.6° | 105.1° |
| C26 | C25 | H25A | 110.5° | 110.3° |
| C26 | C25 | H25B | 110.5° | 110.3° |
| C25 | C26 | H26B | 110.7° | 110.3° |
| C25 | C26 | H26A | 110.7° | 110.3° |
| C26 | C27 | N28 | 105.1° | 104.6° |
| C27 | C26 | H26B | 110.7° | 110.3° |
| C27 | C26 | H26A | 110.7° | 110.3° |
| C26 | C27 | H27A | 110.5° | 110.4° |
| C26 | C27 | H27B | 110.5° | 110.4° |
| N28 | C27 | H27A | 110.5° | 110.4° |
| N28 | C27 | H27B | 110.6° | 110.4° |
| C27 | N28 | H1 | 110.0° | 111.0° |
| H11B | N11 | H11A | 109.5° | 120.0° |
| H25A | C25 | H25B | 109.5° | 110.4° |
| H26B | C26 | H26A | 109.5° | 110.3° |
| H27A | C27 | H27B | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | HC2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.3° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | N11 | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | N11 | 179.3° | 180.0° |
| N1 | C6 | C5 | C10 | 179.5° | 180.0° |
| C6 | N1 | C2 | HC2 | 179.9° | 180.0° |
| N1 | C6 | N11 | H11B | 0.0° | 0.0° |
| N1 | C6 | N11 | H11A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.0° |
| C2 | N3 | C4 | C7 | 179.6° | 180.0° |
| N3 | C4 | C5 | C7 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | C5 | C10 | 179.3° | 180.0° |
| N3 | C4 | C7 | C8 | 179.5° | 180.0° |
| N3 | C4 | C7 | HC7 | 0.6° | 0.1° |
| C4 | N3 | C2 | HC2 | 179.7° | 180.0° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | N11 | 179.0° | 180.0° |
| C5 | C4 | C7 | C8 | 0.5° | 0.0° |
| C4 | C5 | C10 | C9 | 0.1° | 0.0° |
| C5 | C4 | C7 | HC7 | 179.5° | 180.0° |
| C4 | C5 | C10 | HC10 | 179.9° | 180.0° |
| C7 | C4 | C5 | C6 | 179.6° | 180.0° |
| C7 | C4 | C5 | C10 | 0.6° | 0.0° |
| C4 | C7 | C8 | HC7 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 0.2° | 0.0° |
| C4 | C7 | C8 | C12 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 179.9° | 180.0° |
| C6 | C5 | C10 | HC10 | 0.1° | 0.0° |
| C5 | C6 | N11 | H11B | 179.3° | 180.0° |
| C5 | C6 | N11 | H11A | 59.3° | 0.0° |
| C10 | C5 | C6 | N11 | 1.3° | 0.0° |
| C5 | C10 | C9 | C8 | 0.6° | 0.0° |
| C5 | C10 | C9 | HC10 | 180.0° | 180.0° |
| C5 | C10 | C9 | HC9 | 179.4° | 180.0° |
| C6 | N11 | H11B | H11A | 120.0° | 180.0° |
| C7 | C8 | C9 | C12 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C7 | C8 | C12 | C13 | 4.5° | 0.0° |
| C7 | C8 | C12 | C17 | 176.2° | 179.8° |
| C7 | C8 | C9 | HC9 | 179.2° | 180.0° |
| C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
| C9 | C8 | C12 | C13 | 175.9° | 180.0° |
| C9 | C8 | C12 | C17 | 3.4° | 0.3° |
| C9 | C8 | C7 | HC7 | 179.8° | 179.9° |
| C8 | C9 | C10 | HC10 | 179.3° | 179.9° |
| C12 | C8 | C9 | C10 | 178.9° | 180.0° |
| C8 | C12 | C13 | C17 | 179.3° | 179.8° |
| C8 | C12 | C13 | C14 | 179.5° | 180.0° |
| C8 | C12 | C17 | C16 | 178.4° | 179.8° |
| C12 | C8 | C7 | HC7 | 0.5° | 0.0° |
| C12 | C8 | C9 | HC9 | 1.1° | 0.0° |
| C8 | C12 | C13 | HC13 | 0.5° | 0.1° |
| C8 | C12 | C17 | HC17 | 1.6° | 0.1° |
| C12 | C13 | C14 | HC13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C17 | C16 | 0.9° | 0.5° |
| C12 | C13 | C14 | HC14 | 179.6° | 179.9° |
| C13 | C12 | C17 | HC17 | 179.1° | 179.6° |
| C17 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C17 | C16 | C15 | 1.7° | 0.4° |
| C12 | C17 | C16 | HC17 | 180.0° | 179.9° |
| C12 | C17 | C16 | S18 | 174.2° | 179.7° |
| C17 | C12 | C13 | HC13 | 179.8° | 179.8° |
| C13 | C14 | C15 | HC14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | HC15 | 179.6° | 180.0° |
| C14 | C15 | C16 | HC15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.4° | 0.2° |
| C14 | C15 | C16 | S18 | 174.4° | 180.0° |
| C15 | C14 | C13 | HC13 | 179.6° | 179.9° |
| C15 | C16 | C17 | S18 | 175.9° | 179.9° |
| C15 | C16 | S18 | O19 | 156.7° | 23.5° |
| C15 | C16 | S18 | N20 | 42.1° | 90.0° |
| C15 | C16 | S18 | O21 | 72.5° | 156.4° |
| C16 | C15 | C14 | HC14 | 179.6° | 180.0° |
| C15 | C16 | C17 | HC17 | 178.3° | 179.7° |
| C17 | C16 | S18 | O19 | 27.3° | 156.6° |
| C17 | C16 | S18 | N20 | 141.9° | 89.8° |
| C17 | C16 | S18 | O21 | 103.4° | 23.8° |
| C17 | C16 | C15 | HC15 | 178.5° | 179.8° |
| C16 | S18 | O19 | N20 | 113.7° | 114.1° |
| C16 | S18 | O19 | O21 | 124.0° | 122.9° |
| C16 | S18 | N20 | O21 | 115.0° | 113.6° |
| C16 | S18 | N20 | C22 | 71.4° | 65.0° |
| S18 | C16 | C15 | HC15 | 5.6° | 0.1° |
| S18 | C16 | C17 | HC17 | 5.8° | 0.2° |
| C16 | S18 | N20 | HN20 | 108.6° | 115.0° |
| O19 | S18 | N20 | O21 | 129.6° | 132.9° |
| O19 | S18 | N20 | C22 | 44.0° | 178.5° |
| O19 | S18 | N20 | HN20 | 136.0° | 1.5° |
| S18 | N20 | C22 | HN20 | 180.0° | 180.0° |
| S18 | N20 | C22 | C23 | 177.0° | 180.0° |
| S18 | N20 | C22 | O24 | 2.3° | 0.0° |
| O21 | S18 | N20 | C22 | 173.6° | 48.6° |
| O21 | S18 | N20 | HN20 | 6.4° | 131.4° |
| N20 | C22 | C23 | O24 | 179.4° | 180.0° |
| N20 | C22 | C23 | C25 | 77.2° | 80.0° |
| N20 | C22 | C23 | N28 | 163.9° | 164.8° |
| N20 | C22 | C23 | HC23 | 42.3° | 42.3° |
| C22 | C23 | C25 | N28 | 121.9° | 118.8° |
| C22 | C23 | C25 | HC23 | 119.7° | 122.3° |
| C22 | C23 | N28 | HC23 | 121.2° | 122.4° |
| C22 | C23 | C25 | C26 | 123.0° | 142.6° |
| C22 | C23 | N28 | C27 | 101.7° | 158.3° |
| C23 | C22 | N20 | HN20 | 2.9° | 0.0° |
| C22 | C23 | C25 | H25A | 3.7° | 23.8° |
| C22 | C23 | C25 | H25B | 117.7° | 98.5° |
| C22 | C23 | N28 | H1 | 138.6° | 82.2° |
| O24 | C22 | C23 | C25 | 102.2° | 100.0° |
| O24 | C22 | C23 | N28 | 16.7° | 15.2° |
| O24 | C22 | N20 | HN20 | 177.7° | 180.0° |
| O24 | C22 | C23 | HC23 | 138.3° | 137.7° |
| C25 | C23 | N28 | HC23 | 117.9° | 118.8° |
| C23 | C25 | C26 | H25A | 119.3° | 118.9° |
| C23 | C25 | C26 | H25B | 119.3° | 118.9° |
| C23 | C25 | C26 | C27 | 20.3° | 0.0° |
| C25 | C23 | N28 | C27 | 19.3° | 39.5° |
| C23 | C25 | H25A | H25B | 122.0° | 122.2° |
| C23 | C25 | C26 | H26B | 139.5° | 118.9° |
| C23 | C25 | C26 | H26A | 99.0° | 118.9° |
| C25 | C23 | N28 | H1 | 100.4° | 159.0° |
| N28 | C23 | C25 | C26 | 1.1° | 23.8° |
| C23 | N28 | C27 | C26 | 32.4° | 39.5° |
| C23 | N28 | C27 | H1 | 119.7° | 119.5° |
| N28 | C23 | C25 | H25A | 118.2° | 95.0° |
| N28 | C23 | C25 | H25B | 120.4° | 142.7° |
| C23 | N28 | C27 | H27A | 86.9° | 158.3° |
| C23 | N28 | C27 | H27B | 151.7° | 79.3° |
| C25 | C26 | C27 | H26B | 119.2° | 118.9° |
| C25 | C26 | C27 | H26A | 119.2° | 118.9° |
| C25 | C26 | C27 | N28 | 32.4° | 23.9° |
| C26 | C25 | C23 | HC23 | 117.3° | 95.1° |
| C26 | C25 | H25A | H25B | 122.0° | 122.2° |
| C25 | C26 | H26B | H26A | 122.3° | 122.1° |
| C25 | C26 | C27 | H27A | 86.9° | 142.6° |
| C25 | C26 | C27 | H27B | 151.7° | 94.9° |
| C26 | C27 | N28 | H27A | 119.3° | 118.8° |
| C26 | C27 | N28 | H27B | 119.3° | 118.8° |
| C27 | C26 | C25 | H25A | 99.1° | 118.9° |
| C27 | C26 | C25 | H25B | 139.6° | 118.9° |
| C27 | C26 | H26B | H26A | 122.2° | 122.2° |
| C26 | C27 | H27A | H27B | 122.0° | 122.5° |
| C26 | C27 | N28 | H1 | 87.3° | 159.0° |
| C27 | N28 | C23 | HC23 | 137.1° | 79.3° |
| N28 | C27 | C26 | H26B | 151.6° | 95.0° |
| N28 | C27 | C26 | H26A | 86.9° | 142.8° |
| N28 | C27 | H27A | H27B | 122.0° | 122.4° |
| HC9 | C9 | C10 | HC10 | 0.6° | 0.0° |
| HC13 | C13 | C14 | HC14 | 0.4° | 0.0° |
| HC14 | C14 | C15 | HC15 | 0.4° | 0.1° |
| HC23 | C23 | C25 | H25A | 123.4° | 146.1° |
| HC23 | C23 | C25 | H25B | 2.0° | 23.8° |
| HC23 | C23 | N28 | H1 | 17.5° | 40.2° |
| H25A | C25 | C26 | H26B | 20.2° | 0.0° |
| H25A | C25 | C26 | H26A | 141.7° | 122.2° |
| H25B | C25 | C26 | H26B | 101.2° | 122.2° |
| H25B | C25 | C26 | H26A | 20.3° | 0.0° |
| H26B | C26 | C27 | H27A | 32.3° | 23.7° |
| H26B | C26 | C27 | H27B | 89.1° | 146.2° |
| H26A | C26 | C27 | H27A | 153.8° | 98.5° |
| H26A | C26 | C27 | H27B | 32.5° | 24.0° |
| H27A | C27 | N28 | H1 | 153.4° | 82.2° |
| H27B | C27 | N28 | H1 | 32.0° | 40.2° |
