5YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.50Å | |
| C4 | N3 | sing | 1.46Å | 1.46Å | |
| C7 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.36Å | |
| O12 | C13 | sing | 1.43Å | 1.43Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.63Å | |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| C2 | N15 | sing | 1.35Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| N15 | C20 | sing | 1.47Å | 1.63Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.31Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| N24 | C25 | doub | 1.32Å | 1.31Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | C7 | 109.2° | 109.4° |
| C6 | C4 | N3 | 108.9° | 109.4° |
| C6 | C4 | H1 | 108.8° | 109.5° |
| C4 | C6 | H2 | 109.5° | 109.5° |
| C4 | C6 | H3 | 109.5° | 109.5° |
| C4 | C6 | H4 | 109.5° | 109.5° |
| C9 | C8 | C7 | 119.0° | 120.1° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C9 | C8 | H5 | 120.5° | 119.9° |
| C8 | C9 | H15 | 119.5° | 120.0° |
| C8 | C7 | C4 | 121.1° | 120.0° |
| C8 | C7 | C14 | 120.3° | 120.1° |
| C7 | C8 | H5 | 120.5° | 119.9° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C10 | C9 | H15 | 119.5° | 119.9° |
| C9 | C10 | H16 | 120.1° | 120.0° |
| C7 | C4 | N3 | 111.2° | 109.5° |
| C4 | C7 | C14 | 118.6° | 119.9° |
| C7 | C4 | H1 | 109.1° | 109.5° |
| C4 | N3 | C2 | 121.3° | 120.0° |
| N3 | C4 | H1 | 109.6° | 109.5° |
| C4 | N3 | H14 | 119.3° | 120.0° |
| C7 | C14 | C11 | 120.7° | 119.9° |
| C7 | C14 | H20 | 119.6° | 120.1° |
| C10 | C11 | C14 | 119.0° | 119.8° |
| C10 | C11 | O12 | 118.6° | 120.1° |
| C11 | C10 | H16 | 120.0° | 120.0° |
| C14 | C11 | O12 | 122.4° | 120.1° |
| C11 | C14 | H20 | 119.6° | 120.0° |
| C11 | O12 | C13 | 121.5° | 117.0° |
| O12 | C13 | H17 | 109.5° | 109.5° |
| O12 | C13 | H18 | 109.5° | 109.4° |
| O12 | C13 | H19 | 109.4° | 109.5° |
| N3 | C2 | O1 | 120.8° | 120.0° |
| N3 | C2 | N15 | 118.7° | 120.0° |
| C2 | N3 | H14 | 119.4° | 120.0° |
| C17 | C16 | N15 | 107.9° | 108.7° |
| C16 | C17 | C18 | 108.8° | 109.3° |
| C17 | C16 | H6 | 109.9° | 109.6° |
| C17 | C16 | H7 | 109.8° | 109.6° |
| C16 | C17 | H8 | 109.6° | 109.4° |
| C16 | C17 | H9 | 109.6° | 109.5° |
| C16 | N15 | C2 | 121.7° | 120.6° |
| C16 | N15 | C20 | 116.0° | 118.8° |
| N15 | C16 | H6 | 109.8° | 109.6° |
| N15 | C16 | H7 | 109.8° | 109.6° |
| O1 | C2 | N15 | 120.5° | 120.0° |
| C2 | N15 | C20 | 122.4° | 120.6° |
| C17 | C18 | C21 | 112.2° | 109.5° |
| C17 | C18 | C19 | 108.3° | 109.5° |
| C18 | C17 | H8 | 109.6° | 109.5° |
| C18 | C17 | H9 | 109.6° | 109.5° |
| C17 | C18 | H10 | 109.0° | 109.5° |
| N15 | C20 | C19 | 108.3° | 108.7° |
| N15 | C20 | H21 | 109.7° | 109.6° |
| N15 | C20 | H22 | 109.7° | 109.6° |
| C23 | C22 | C21 | 120.3° | 119.1° |
| C22 | C23 | N24 | 120.5° | 120.8° |
| C22 | C23 | H13 | 119.7° | 119.6° |
| C23 | C22 | H23 | 119.9° | 120.4° |
| C22 | C21 | C18 | 122.8° | 120.8° |
| C22 | C21 | C26 | 117.1° | 118.4° |
| C21 | C22 | H23 | 119.9° | 120.4° |
| C23 | N24 | C25 | 121.2° | 121.7° |
| N24 | C23 | H13 | 119.7° | 119.7° |
| C21 | C18 | C19 | 109.2° | 109.4° |
| C18 | C21 | C26 | 120.1° | 120.8° |
| C21 | C18 | H10 | 109.2° | 109.4° |
| C18 | C19 | C20 | 110.6° | 109.3° |
| C19 | C18 | H10 | 109.0° | 109.5° |
| C18 | C19 | H11 | 109.2° | 109.5° |
| C18 | C19 | H12 | 109.2° | 109.5° |
| C21 | C26 | C25 | 119.6° | 119.1° |
| C21 | C26 | H25 | 120.2° | 120.4° |
| C20 | C19 | H11 | 109.2° | 109.5° |
| C20 | C19 | H12 | 109.2° | 109.5° |
| C19 | C20 | H21 | 109.8° | 109.5° |
| C19 | C20 | H22 | 109.8° | 109.6° |
| N24 | C25 | C26 | 121.3° | 120.8° |
| N24 | C25 | H24 | 119.4° | 119.6° |
| C26 | C25 | H24 | 119.3° | 119.6° |
| C25 | C26 | H25 | 120.2° | 120.4° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.7° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H17 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C7 | C8 | 88.8° | 79.7° |
| C6 | C4 | C7 | N3 | 120.2° | 119.9° |
| C6 | C4 | C7 | H1 | 118.8° | 120.0° |
| C6 | C4 | N3 | H1 | 118.9° | 120.0° |
| C6 | C4 | C7 | C14 | 91.2° | 100.1° |
| C6 | C4 | N3 | C2 | 169.7° | 85.0° |
| C4 | C6 | H2 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H4 | 120.0° | 120.0° |
| C4 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C4 | N3 | H14 | 10.3° | 95.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | C4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C14 | 0.0° | 0.3° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H16 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C4 | C14 | 180.0° | 179.8° |
| C8 | C7 | C4 | N3 | 31.4° | 40.2° |
| C8 | C7 | C14 | C11 | 0.1° | 0.5° |
| C8 | C7 | C4 | H1 | 152.4° | 160.3° |
| C7 | C8 | C9 | H15 | 179.8° | 180.0° |
| C8 | C7 | C14 | H20 | 179.9° | 179.7° |
| C9 | C10 | C11 | H16 | 180.0° | 179.9° |
| C9 | C10 | C11 | C14 | 0.1° | 0.3° |
| C9 | C10 | C11 | O12 | 179.9° | 180.0° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C7 | C4 | N3 | H1 | 120.7° | 120.1° |
| C4 | C7 | C14 | C11 | 179.9° | 179.7° |
| C7 | C4 | N3 | C2 | 49.3° | 155.0° |
| C7 | C4 | C6 | H2 | 180.0° | 60.0° |
| C7 | C4 | C6 | H3 | 60.0° | 60.0° |
| C7 | C4 | C6 | H4 | 60.0° | 180.0° |
| C4 | C7 | C8 | H5 | 0.0° | 0.0° |
| C7 | C4 | N3 | H14 | 130.7° | 24.9° |
| C4 | C7 | C14 | H20 | 0.1° | 0.1° |
| N3 | C4 | C7 | C14 | 148.6° | 140.0° |
| C4 | N3 | C2 | H14 | 180.0° | 180.0° |
| C4 | N3 | C2 | O1 | 0.7° | 5.1° |
| C4 | N3 | C2 | N15 | 179.2° | 174.6° |
| N3 | C4 | C6 | H2 | 58.4° | 180.0° |
| N3 | C4 | C6 | H3 | 178.4° | 60.0° |
| N3 | C4 | C6 | H4 | 61.6° | 60.0° |
| C7 | C14 | C11 | C10 | 0.1° | 0.5° |
| C7 | C14 | C11 | H20 | 180.0° | 179.8° |
| C7 | C14 | C11 | O12 | 179.9° | 179.8° |
| C14 | C7 | C4 | H1 | 27.6° | 19.9° |
| C14 | C7 | C8 | H5 | 180.0° | 179.8° |
| C10 | C11 | C14 | O12 | 180.0° | 179.7° |
| C10 | C11 | O12 | C13 | 179.9° | 0.1° |
| C11 | C10 | C9 | H15 | 179.8° | 180.0° |
| C10 | C11 | C14 | H20 | 179.9° | 179.7° |
| C14 | C11 | O12 | C13 | 0.0° | 179.7° |
| C14 | C11 | C10 | H16 | 179.9° | 179.8° |
| O12 | C11 | C10 | H16 | 0.1° | 0.1° |
| C11 | O12 | C13 | H17 | 180.0° | 60.0° |
| C11 | O12 | C13 | H18 | 60.0° | 60.0° |
| C11 | O12 | C13 | H19 | 60.0° | 180.0° |
| O12 | C11 | C14 | H20 | 0.1° | 0.0° |
| O12 | C13 | H17 | H18 | 120.0° | 120.0° |
| O12 | C13 | H17 | H19 | 120.0° | 120.1° |
| O12 | C13 | H18 | H19 | 120.0° | 120.0° |
| N3 | C2 | N15 | C16 | 0.1° | 5.4° |
| N3 | C2 | O1 | N15 | 179.9° | 179.7° |
| N3 | C2 | N15 | C20 | 179.9° | 174.7° |
| C2 | N3 | C4 | H1 | 71.4° | 35.0° |
| C17 | C16 | N15 | H6 | 119.8° | 119.8° |
| C17 | C16 | N15 | H7 | 119.7° | 119.8° |
| C17 | C16 | N15 | C2 | 134.2° | 126.5° |
| C16 | C17 | C18 | H8 | 119.9° | 119.9° |
| C16 | C17 | C18 | H9 | 119.9° | 120.0° |
| C17 | C16 | N15 | C20 | 45.8° | 53.6° |
| C16 | C17 | C18 | C21 | 167.3° | 178.6° |
| C16 | C17 | C18 | C19 | 72.1° | 61.4° |
| C17 | C16 | H6 | H7 | 120.7° | 120.4° |
| C16 | C17 | H8 | H9 | 120.3° | 120.1° |
| C16 | C17 | C18 | H10 | 46.3° | 58.6° |
| C16 | N15 | C2 | O1 | 179.8° | 174.9° |
| C16 | N15 | C2 | C20 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 57.9° | 54.7° |
| C16 | N15 | C20 | C19 | 43.3° | 53.6° |
| N15 | C16 | H6 | H7 | 120.7° | 120.4° |
| N15 | C16 | C17 | H8 | 177.8° | 174.6° |
| N15 | C16 | C17 | H9 | 62.0° | 65.3° |
| C16 | N15 | C20 | H21 | 163.1° | 66.1° |
| C16 | N15 | C20 | H22 | 76.5° | 173.4° |
| O1 | C2 | N15 | C20 | 0.2° | 5.0° |
| O1 | C2 | N3 | H14 | 179.3° | 174.9° |
| C2 | N15 | C20 | C19 | 136.7° | 126.5° |
| C2 | N15 | C16 | H6 | 14.5° | 6.7° |
| C2 | N15 | C16 | H7 | 106.0° | 113.8° |
| N15 | C2 | N3 | H14 | 0.8° | 5.4° |
| C2 | N15 | C20 | H21 | 16.9° | 113.8° |
| C2 | N15 | C20 | H22 | 103.5° | 6.7° |
| C17 | C18 | C21 | C22 | 2.4° | 60.2° |
| C17 | C18 | C21 | C19 | 120.0° | 120.0° |
| C17 | C18 | C21 | H10 | 120.9° | 120.0° |
| C17 | C18 | C19 | H10 | 118.4° | 120.1° |
| C17 | C18 | C21 | C26 | 177.6° | 120.0° |
| C17 | C18 | C19 | C20 | 70.1° | 61.4° |
| C18 | C17 | C16 | H6 | 177.7° | 174.4° |
| C18 | C17 | C16 | H7 | 61.8° | 65.1° |
| C18 | C17 | H8 | H9 | 120.3° | 120.1° |
| C17 | C18 | C19 | H11 | 169.8° | 178.6° |
| C17 | C18 | C19 | H12 | 50.1° | 58.5° |
| N15 | C20 | C19 | C18 | 53.6° | 54.6° |
| N15 | C20 | C19 | H21 | 119.8° | 119.8° |
| N15 | C20 | C19 | H22 | 119.8° | 119.8° |
| C20 | N15 | C16 | H6 | 165.6° | 173.4° |
| C20 | N15 | C16 | H7 | 73.9° | 66.1° |
| N15 | C20 | C19 | H11 | 173.8° | 174.6° |
| N15 | C20 | C19 | H12 | 66.6° | 65.3° |
| N15 | C20 | H21 | H22 | 120.5° | 120.4° |
| C23 | C22 | C21 | H23 | 180.0° | 180.0° |
| C22 | C23 | N24 | H13 | 180.0° | 179.6° |
| C23 | C22 | C21 | C18 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.1° | 0.2° |
| C22 | C23 | N24 | C25 | 0.0° | 0.4° |
| C21 | C22 | C23 | N24 | 0.0° | 0.1° |
| C22 | C21 | C18 | C26 | 180.0° | 179.8° |
| C22 | C21 | C18 | C19 | 117.6° | 59.8° |
| C22 | C21 | C26 | C25 | 0.1° | 0.2° |
| C22 | C21 | C18 | H10 | 123.3° | 179.8° |
| C21 | C22 | C23 | H13 | 180.0° | 179.7° |
| C22 | C21 | C26 | H25 | 179.9° | 179.7° |
| C23 | N24 | C25 | C26 | 0.1° | 0.4° |
| N24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C23 | N24 | C25 | H24 | 179.9° | 180.0° |
| C21 | C18 | C19 | H10 | 119.2° | 119.9° |
| C21 | C18 | C19 | C20 | 167.6° | 178.6° |
| C18 | C21 | C26 | C25 | 179.8° | 180.0° |
| C21 | C18 | C17 | H8 | 47.4° | 58.7° |
| C21 | C18 | C17 | H9 | 72.8° | 61.4° |
| C21 | C18 | C19 | H11 | 47.4° | 58.6° |
| C21 | C18 | C19 | H12 | 72.2° | 61.5° |
| C18 | C21 | C22 | H23 | 0.1° | 0.0° |
| C18 | C21 | C26 | H25 | 0.2° | 0.1° |
| C19 | C18 | C21 | C26 | 62.4° | 120.0° |
| C18 | C19 | C20 | H11 | 120.2° | 120.0° |
| C18 | C19 | C20 | H12 | 120.2° | 120.0° |
| C19 | C18 | C17 | H8 | 167.9° | 178.7° |
| C19 | C18 | C17 | H9 | 47.8° | 58.6° |
| C18 | C19 | H11 | H12 | 119.5° | 120.1° |
| C18 | C19 | C20 | H21 | 173.4° | 65.1° |
| C18 | C19 | C20 | H22 | 66.2° | 174.5° |
| C21 | C26 | C25 | N24 | 0.1° | 0.1° |
| C21 | C26 | C25 | H25 | 180.0° | 179.9° |
| C26 | C21 | C18 | H10 | 56.7° | 0.1° |
| C26 | C21 | C22 | H23 | 179.9° | 179.8° |
| C21 | C26 | C25 | H24 | 179.9° | 179.7° |
| C20 | C19 | C18 | H10 | 48.4° | 58.7° |
| C20 | C19 | H11 | H12 | 119.5° | 120.0° |
| C19 | C20 | H21 | H22 | 120.6° | 120.4° |
| N24 | C25 | C26 | H24 | 180.0° | 179.7° |
| C25 | N24 | C23 | H13 | 180.0° | 180.0° |
| N24 | C25 | C26 | H25 | 179.9° | 180.0° |
| H1 | C4 | C6 | H2 | 61.0° | 60.0° |
| H1 | C4 | C6 | H3 | 59.0° | 180.0° |
| H1 | C4 | C6 | H4 | 179.0° | 60.0° |
| H1 | C4 | N3 | H14 | 108.6° | 145.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | C9 | H15 | 0.1° | 0.1° |
| H6 | C16 | C17 | H8 | 62.4° | 65.7° |
| H6 | C16 | C17 | H9 | 57.8° | 54.4° |
| H7 | C16 | C17 | H8 | 58.1° | 54.8° |
| H7 | C16 | C17 | H9 | 178.2° | 174.9° |
| H8 | C17 | C18 | H10 | 73.6° | 61.2° |
| H9 | C17 | C18 | H10 | 166.2° | 178.6° |
| H10 | C18 | C19 | H11 | 71.8° | 61.3° |
| H10 | C18 | C19 | H12 | 168.6° | 178.6° |
| H11 | C19 | C20 | H21 | 66.4° | 54.8° |
| H11 | C19 | C20 | H22 | 54.0° | 65.6° |
| H12 | C19 | C20 | H21 | 53.2° | 174.9° |
| H12 | C19 | C20 | H22 | 173.6° | 54.5° |
| H13 | C23 | C22 | H23 | 0.0° | 0.4° |
| H15 | C9 | C10 | H16 | 0.2° | 0.1° |
| H17 | C13 | H18 | H19 | 120.0° | 120.0° |
| H24 | C25 | C26 | H25 | 0.1° | 0.4° |
