YH0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | N4 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | N5 | sing | 1.36Å | 1.38Å | Aromatic |
| N4 | C17 | sing | 1.36Å | 1.32Å | Aromatic |
| N5 | C17 | doub | 1.30Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | N3 | sing | 1.46Å | 1.46Å | |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| N3 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| N | C | sing | 1.35Å | 1.33Å | |
| C2 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C1 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.9° | 120.5° |
| C22 | C21 | C20 | 120.8° | 120.6° |
| C22 | C21 | H19 | 119.6° | 119.7° |
| C21 | C22 | H20 | 119.6° | 119.7° |
| C22 | C23 | C18 | 118.9° | 119.6° |
| C23 | C22 | H20 | 119.6° | 119.8° |
| C22 | C23 | H21 | 120.6° | 120.1° |
| C21 | C20 | C19 | 118.0° | 119.9° |
| C21 | C20 | H18 | 121.0° | 120.1° |
| C20 | C21 | H19 | 119.6° | 119.7° |
| C23 | C18 | C19 | 119.6° | 119.9° |
| C23 | C18 | N4 | 131.0° | 134.1° |
| C18 | C23 | H21 | 120.6° | 120.2° |
| C20 | C19 | C18 | 121.9° | 119.5° |
| C20 | C19 | N5 | 132.5° | 133.6° |
| C19 | C20 | H18 | 121.0° | 120.0° |
| C19 | C18 | N4 | 109.4° | 106.0° |
| C18 | C19 | N5 | 105.6° | 106.9° |
| C18 | N4 | C17 | 104.9° | 107.3° |
| C18 | N4 | H8 | 127.6° | 126.3° |
| C19 | N5 | C17 | 107.0° | 109.6° |
| N4 | C17 | N5 | 113.1° | 110.2° |
| N4 | C17 | C16 | 125.3° | 124.9° |
| C17 | N4 | H8 | 127.5° | 126.4° |
| N5 | C17 | C16 | 121.7° | 124.9° |
| C17 | C16 | C15 | 112.0° | 109.5° |
| C17 | C16 | H16 | 108.8° | 109.4° |
| C17 | C16 | H17 | 108.8° | 109.4° |
| C16 | C15 | N3 | 112.3° | 109.5° |
| C16 | C15 | H14 | 108.8° | 109.5° |
| C16 | C15 | H15 | 108.8° | 109.4° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| C15 | C16 | H17 | 108.8° | 109.5° |
| C15 | N3 | C14 | 122.9° | 120.0° |
| C15 | N3 | H7 | 118.5° | 120.0° |
| N3 | C15 | H14 | 108.8° | 109.5° |
| N3 | C15 | H15 | 108.8° | 109.5° |
| O1 | C14 | N3 | 122.2° | 120.1° |
| O1 | C14 | C11 | 120.9° | 120.0° |
| N3 | C14 | C11 | 116.8° | 120.0° |
| C14 | N3 | H7 | 118.6° | 120.1° |
| C14 | C11 | C12 | 119.4° | 120.0° |
| C14 | C11 | C10 | 122.1° | 120.0° |
| C12 | C11 | C10 | 118.5° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C11 | C10 | C9 | 120.7° | 120.0° |
| C11 | C10 | H11 | 119.6° | 120.0° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C10 | C9 | H4 | 119.6° | 120.0° |
| C9 | C10 | H11 | 119.6° | 120.0° |
| C13 | C8 | C9 | 118.6° | 120.0° |
| C13 | C8 | C3 | 120.3° | 120.0° |
| C8 | C13 | H13 | 119.6° | 120.0° |
| C9 | C8 | C3 | 121.1° | 120.0° |
| C8 | C9 | H4 | 119.7° | 120.0° |
| C8 | C3 | N1 | 124.2° | 125.1° |
| C8 | C3 | N2 | 123.1° | 125.2° |
| N1 | C3 | N2 | 112.5° | 109.7° |
| C3 | N1 | C2 | 105.1° | 107.2° |
| C3 | N1 | H1 | 127.5° | 126.4° |
| C3 | N2 | C4 | 107.0° | 109.6° |
| N1 | C2 | C4 | 109.6° | 106.3° |
| N1 | C2 | C1 | 130.6° | 133.9° |
| C2 | N1 | H1 | 127.5° | 126.3° |
| N2 | C4 | C2 | 105.9° | 107.1° |
| N2 | C4 | C5 | 131.8° | 133.3° |
| N | C | C1 | 117.9° | 120.0° |
| N | C | O | 122.4° | 120.0° |
| C | N | H9 | 120.0° | 120.0° |
| C | N | H10 | 120.0° | 120.1° |
| C4 | C2 | C1 | 119.8° | 119.7° |
| C2 | C4 | C5 | 122.4° | 119.5° |
| C2 | C1 | C | 124.0° | 120.2° |
| C2 | C1 | C7 | 117.8° | 119.6° |
| C4 | C5 | C6 | 117.6° | 120.1° |
| C4 | C5 | H5 | 121.2° | 120.0° |
| C1 | C | O | 119.6° | 120.0° |
| C | C1 | C7 | 118.2° | 120.3° |
| C1 | C7 | C6 | 121.5° | 120.3° |
| C1 | C7 | H2 | 119.3° | 119.8° |
| C5 | C6 | C7 | 121.0° | 120.8° |
| C6 | C5 | H5 | 121.2° | 119.9° |
| C5 | C6 | H6 | 119.5° | 119.6° |
| C6 | C7 | H2 | 119.3° | 119.9° |
| C7 | C6 | H6 | 119.5° | 119.6° |
| H9 | N | H10 | 120.0° | 120.0° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H20 | 180.0° | 179.8° |
| C22 | C21 | C20 | H19 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.5° | 0.5° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H18 | 179.8° | 180.0° |
| C21 | C22 | C23 | H21 | 179.5° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.2° |
| C22 | C23 | C18 | H21 | 180.0° | 179.5° |
| C22 | C23 | C18 | C19 | 0.5° | 0.5° |
| C22 | C23 | C18 | N4 | 178.1° | 179.9° |
| C23 | C22 | C21 | H19 | 180.0° | 179.7° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | N5 | 178.3° | 179.7° |
| C20 | C21 | C22 | H20 | 179.9° | 180.0° |
| C23 | C18 | C19 | C20 | 0.3° | 0.3° |
| C23 | C18 | C19 | N4 | 178.9° | 179.7° |
| C23 | C18 | C19 | N5 | 179.0° | 180.0° |
| C23 | C18 | N4 | C17 | 178.7° | 179.7° |
| C23 | C18 | N4 | H8 | 1.3° | 0.0° |
| C18 | C23 | C22 | H20 | 179.5° | 179.7° |
| C20 | C19 | C18 | N5 | 178.8° | 179.8° |
| C20 | C19 | C18 | N4 | 178.6° | 180.0° |
| C20 | C19 | N5 | C17 | 178.3° | 179.9° |
| C19 | C20 | C21 | H19 | 179.8° | 179.9° |
| C19 | C18 | N4 | C17 | 0.1° | 0.0° |
| C18 | C19 | N5 | C17 | 0.3° | 0.4° |
| C19 | C18 | N4 | H8 | 179.9° | 179.7° |
| C18 | C19 | C20 | H18 | 179.9° | 180.0° |
| C19 | C18 | C23 | H21 | 179.4° | 180.0° |
| N4 | C18 | C19 | N5 | 0.1° | 0.2° |
| C18 | N4 | C17 | H8 | 180.0° | 179.7° |
| C18 | N4 | C17 | N5 | 0.2° | 0.2° |
| C18 | N4 | C17 | C16 | 178.5° | 179.7° |
| N4 | C18 | C23 | H21 | 1.9° | 0.4° |
| C19 | N5 | C17 | N4 | 0.3° | 0.4° |
| C19 | N5 | C17 | C16 | 178.5° | 179.6° |
| N5 | C19 | C20 | H18 | 1.7° | 0.3° |
| N4 | C17 | N5 | C16 | 178.8° | 180.0° |
| N4 | C17 | C16 | C15 | 77.5° | 125.0° |
| N4 | C17 | C16 | H16 | 162.1° | 5.0° |
| N4 | C17 | C16 | H17 | 42.9° | 115.0° |
| N5 | C17 | C16 | C15 | 103.9° | 54.9° |
| N5 | C17 | N4 | H8 | 179.8° | 179.9° |
| N5 | C17 | C16 | H16 | 16.5° | 174.9° |
| N5 | C17 | C16 | H17 | 135.8° | 65.0° |
| C17 | C16 | C15 | H16 | 120.4° | 120.0° |
| C17 | C16 | C15 | H17 | 120.4° | 120.0° |
| C17 | C16 | C15 | N3 | 170.6° | 180.0° |
| C16 | C17 | N4 | H8 | 1.5° | 0.0° |
| C17 | C16 | C15 | H14 | 68.9° | 60.0° |
| C17 | C16 | C15 | H15 | 50.2° | 60.0° |
| C17 | C16 | H16 | H17 | 118.8° | 120.0° |
| C16 | C15 | N3 | H14 | 120.4° | 120.0° |
| C16 | C15 | N3 | H15 | 120.4° | 120.0° |
| C16 | C15 | N3 | C14 | 67.6° | 180.0° |
| C16 | C15 | N3 | H7 | 112.4° | 0.0° |
| C16 | C15 | H14 | H15 | 118.7° | 119.9° |
| C15 | C16 | H16 | H17 | 118.8° | 120.0° |
| C15 | N3 | C14 | O1 | 1.1° | 0.0° |
| C15 | N3 | C14 | H7 | 180.0° | 180.0° |
| C15 | N3 | C14 | C11 | 179.7° | 180.0° |
| N3 | C15 | H14 | H15 | 118.7° | 120.1° |
| N3 | C15 | C16 | H16 | 50.3° | 60.1° |
| N3 | C15 | C16 | H17 | 69.0° | 60.0° |
| O1 | C14 | N3 | C11 | 179.2° | 180.0° |
| O1 | C14 | C11 | C12 | 55.8° | 0.0° |
| O1 | C14 | C11 | C10 | 125.8° | 179.7° |
| O1 | C14 | N3 | H7 | 178.9° | 180.0° |
| N3 | C14 | C11 | C12 | 123.4° | 180.0° |
| N3 | C14 | C11 | C10 | 55.0° | 0.3° |
| C14 | N3 | C15 | H14 | 52.8° | 60.0° |
| C14 | N3 | C15 | H15 | 171.9° | 60.0° |
| C14 | C11 | C12 | C10 | 178.5° | 179.7° |
| C14 | C11 | C12 | C13 | 178.0° | 179.9° |
| C14 | C11 | C10 | C9 | 178.0° | 179.8° |
| C11 | C14 | N3 | H7 | 0.4° | 0.0° |
| C14 | C11 | C10 | H11 | 2.0° | 0.3° |
| C14 | C11 | C12 | H12 | 2.0° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.6° |
| C12 | C11 | C10 | H11 | 179.5° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.3° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H4 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 179.4° |
| C12 | C13 | C8 | C9 | 0.8° | 0.5° |
| C12 | C13 | C8 | C3 | 177.4° | 179.7° |
| C10 | C9 | C8 | C13 | 0.8° | 0.2° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C3 | 177.4° | 180.0° |
| C13 | C8 | C9 | C3 | 178.2° | 179.8° |
| C13 | C8 | C3 | N1 | 41.0° | 0.2° |
| C13 | C8 | C3 | N2 | 134.5° | 179.7° |
| C13 | C8 | C9 | H4 | 179.2° | 179.8° |
| C8 | C13 | C12 | H12 | 179.8° | 179.8° |
| C9 | C8 | C3 | N1 | 140.9° | 180.0° |
| C9 | C8 | C3 | N2 | 43.6° | 0.0° |
| C8 | C9 | C10 | H11 | 179.8° | 179.9° |
| C9 | C8 | C13 | H13 | 179.2° | 179.9° |
| C8 | C3 | N1 | N2 | 175.9° | 180.0° |
| C8 | C3 | N1 | C2 | 175.1° | 180.0° |
| C8 | C3 | N2 | C4 | 175.2° | 179.8° |
| C8 | C3 | N1 | H1 | 4.9° | 0.2° |
| C3 | C8 | C9 | H4 | 2.6° | 0.0° |
| C3 | C8 | C13 | H13 | 2.6° | 0.3° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| N1 | C3 | N2 | C4 | 0.8° | 0.3° |
| C3 | N1 | C2 | C4 | 0.5° | 0.2° |
| C3 | N1 | C2 | C1 | 178.3° | 179.7° |
| N2 | C3 | N1 | C2 | 0.8° | 0.0° |
| C3 | N2 | C4 | C2 | 0.5° | 0.4° |
| C3 | N2 | C4 | C5 | 178.4° | 180.0° |
| N2 | C3 | N1 | H1 | 179.2° | 179.8° |
| N1 | C2 | C4 | N2 | 0.0° | 0.4° |
| N1 | C2 | C4 | C1 | 179.0° | 179.9° |
| N1 | C2 | C4 | C5 | 179.0° | 179.9° |
| N1 | C2 | C1 | C | 0.2° | 0.1° |
| N1 | C2 | C1 | C7 | 178.3° | 180.0° |
| N2 | C4 | C2 | C5 | 179.0° | 179.7° |
| N2 | C4 | C2 | C1 | 178.9° | 179.6° |
| N2 | C4 | C5 | C6 | 178.3° | 179.4° |
| N2 | C4 | C5 | H5 | 1.8° | 0.3° |
| N | C | C1 | C2 | 8.5° | 179.9° |
| N | C | C1 | O | 180.0° | 180.0° |
| N | C | C1 | C7 | 169.9° | 0.0° |
| C | N | H9 | H10 | 180.0° | 180.0° |
| C4 | C2 | C1 | C | 178.9° | 180.0° |
| C4 | C2 | C1 | C7 | 0.4° | 0.1° |
| C2 | C4 | C5 | C6 | 0.4° | 0.2° |
| C4 | C2 | N1 | H1 | 179.5° | 180.0° |
| C2 | C4 | C5 | H5 | 179.6° | 179.9° |
| C1 | C2 | C4 | C5 | 0.0° | 0.1° |
| C2 | C1 | C | C7 | 178.5° | 179.9° |
| C2 | C1 | C | O | 171.4° | 0.0° |
| C2 | C1 | C7 | C6 | 0.5° | 0.0° |
| C1 | C2 | N1 | H1 | 1.7° | 0.1° |
| C2 | C1 | C7 | H2 | 179.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C4 | C5 | C6 | H6 | 179.7° | 179.8° |
| C | C1 | C7 | C6 | 179.1° | 180.0° |
| C | C1 | C7 | H2 | 0.9° | 0.2° |
| C1 | C | N | H9 | 180.0° | 0.0° |
| C1 | C | N | H10 | 0.0° | 180.0° |
| O | C | C1 | C7 | 10.1° | 180.0° |
| O | C | N | H9 | 0.0° | 180.0° |
| O | C | N | H10 | 180.0° | 0.1° |
| C1 | C7 | C6 | C5 | 0.2° | 0.1° |
| C1 | C7 | C6 | H2 | 180.0° | 179.8° |
| C1 | C7 | C6 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 179.8° | 179.9° |
| C7 | C6 | C5 | H5 | 179.7° | 179.9° |
| H2 | C7 | C6 | H6 | 0.1° | 0.0° |
| H4 | C9 | C10 | H11 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| H7 | N3 | C15 | H14 | 127.2° | 120.0° |
| H7 | N3 | C15 | H15 | 8.1° | 119.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.3° |
| H14 | C15 | C16 | H16 | 170.7° | 180.0° |
| H14 | C15 | C16 | H17 | 51.5° | 60.0° |
| H15 | C15 | C16 | H16 | 70.2° | 60.0° |
| H15 | C15 | C16 | H17 | 170.6° | 180.0° |
| H18 | C20 | C21 | H19 | 0.3° | 0.0° |
| H19 | C21 | C22 | H20 | 0.0° | 0.1° |
| H20 | C22 | C23 | H21 | 0.5° | 0.2° |
