5QO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C16 | doub | 1.21Å | 1.23Å | |
| C8 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.33Å | Aromatic |
| C13 | C10 | doub | 1.36Å | 1.34Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.39Å | |
| C5 | C3 | doub | 1.43Å | 1.40Å | Aromatic |
| C16 | C12 | sing | 1.47Å | 1.39Å | |
| C16 | N5 | sing | 1.35Å | 1.42Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C15 | sing | 1.44Å | 1.50Å | |
| N4 | C11 | sing | 1.34Å | 1.32Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.53Å | |
| N1 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.52Å | 1.54Å | |
| C14 | C17 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | sing | 1.40Å | 1.34Å | |
| C17 | C21 | sing | 1.50Å | 1.40Å | |
| C21 | C20 | doub | 1.31Å | 1.40Å | |
| N3 | C18 | sing | 1.49Å | 1.48Å | |
| C20 | C18 | sing | 1.50Å | 1.54Å | |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.10Å | 1.08Å | |
| C20 | H10 | sing | 1.10Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.98Å | 1.00Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.4° | 122.0° |
| C7 | C6 | C5 | 120.1° | 119.6° |
| C7 | C6 | H16 | 120.0° | 120.7° |
| C6 | C7 | H17 | 119.8° | 119.1° |
| C7 | C8 | C4 | 119.8° | 120.2° |
| C8 | C7 | H17 | 119.8° | 118.9° |
| C7 | C8 | H18 | 120.1° | 119.5° |
| C6 | C5 | C10 | 120.4° | 124.6° |
| C6 | C5 | C3 | 119.6° | 118.8° |
| C5 | C6 | H16 | 120.0° | 119.7° |
| O1 | C16 | C12 | 121.0° | 122.5° |
| O1 | C16 | N5 | 120.3° | 121.8° |
| C8 | C4 | C3 | 120.0° | 118.1° |
| C8 | C4 | N1 | 120.4° | 123.6° |
| C4 | C8 | H18 | 120.1° | 120.2° |
| C12 | C13 | C10 | 108.4° | 106.9° |
| C13 | C12 | C16 | 135.0° | 131.9° |
| C13 | C12 | C11 | 106.2° | 107.7° |
| C12 | C13 | H4 | 125.8° | 126.7° |
| C13 | C10 | C5 | 132.3° | 130.0° |
| C13 | C10 | N4 | 109.2° | 108.2° |
| C10 | C13 | H4 | 125.8° | 126.3° |
| C10 | C5 | C3 | 120.0° | 116.6° |
| C5 | C10 | N4 | 118.5° | 121.8° |
| C5 | C3 | C4 | 120.1° | 119.8° |
| C5 | C3 | N2 | 120.4° | 120.7° |
| C12 | C16 | N5 | 118.7° | 115.6° |
| C16 | C12 | C11 | 118.8° | 120.4° |
| C16 | N5 | C15 | 121.6° | 125.6° |
| C16 | N5 | H3 | 119.2° | 117.1° |
| C12 | C11 | N4 | 109.1° | 107.7° |
| C12 | C11 | C14 | 123.4° | 124.8° |
| C10 | N4 | C11 | 107.1° | 109.2° |
| C10 | N4 | H5 | 126.4° | 129.7° |
| C3 | C4 | N1 | 119.7° | 118.3° |
| C4 | C3 | N2 | 119.4° | 119.6° |
| C4 | N1 | C1 | 120.7° | 120.9° |
| C3 | N2 | C2 | 121.2° | 120.5° |
| N5 | C15 | C14 | 110.9° | 117.0° |
| N5 | C15 | H1 | 109.1° | 107.9° |
| N5 | C15 | H2 | 109.1° | 107.7° |
| C15 | N5 | H3 | 119.2° | 117.2° |
| N4 | C11 | C14 | 127.5° | 127.6° |
| C11 | N4 | H5 | 126.5° | 121.0° |
| C11 | C14 | C15 | 107.0° | 109.2° |
| C11 | C14 | C17 | 112.1° | 107.4° |
| C11 | C14 | H6 | 108.9° | 109.9° |
| N1 | C1 | C2 | 120.0° | 120.1° |
| N1 | C1 | C9 | 119.0° | 119.6° |
| N2 | C2 | C1 | 119.0° | 119.6° |
| N2 | C2 | N3 | 120.8° | 115.7° |
| C15 | C14 | C17 | 110.9° | 110.5° |
| C14 | C15 | H1 | 109.1° | 108.0° |
| C14 | C15 | H2 | 109.1° | 107.9° |
| C15 | C14 | H6 | 108.9° | 110.2° |
| C14 | C17 | C21 | 109.9° | 112.9° |
| C17 | C14 | H6 | 108.9° | 109.5° |
| C14 | C17 | H7 | 109.4° | 109.3° |
| C14 | C17 | H8 | 109.4° | 108.0° |
| C2 | C1 | C9 | 121.0° | 120.3° |
| C1 | C2 | N3 | 120.3° | 124.7° |
| C1 | C9 | H19 | 109.5° | 109.5° |
| C1 | C9 | H20 | 109.5° | 109.4° |
| C1 | C9 | H21 | 109.5° | 109.5° |
| C2 | N3 | C18 | 124.4° | 113.8° |
| C2 | N3 | H15 | 105.6° | 123.5° |
| C17 | C21 | C20 | 124.0° | 126.6° |
| C21 | C17 | H7 | 109.4° | 110.0° |
| C21 | C17 | H8 | 109.4° | 108.1° |
| C17 | C21 | H9 | 118.0° | 117.4° |
| C21 | C20 | C18 | 124.0° | 125.0° |
| C20 | C21 | H9 | 118.0° | 116.0° |
| C21 | C20 | H10 | 118.0° | 116.7° |
| N3 | C18 | C20 | 110.3° | 111.0° |
| N3 | C18 | C19 | 108.1° | 108.0° |
| N3 | C18 | H11 | 110.7° | 110.9° |
| C18 | N3 | H15 | 105.6° | 122.6° |
| C20 | C18 | C19 | 108.0° | 107.9° |
| C18 | C20 | H10 | 118.0° | 118.3° |
| C20 | C18 | H11 | 109.8° | 110.0° |
| C19 | C18 | H11 | 109.9° | 108.8° |
| C18 | C19 | H12 | 109.5° | 109.5° |
| C18 | C19 | H13 | 109.5° | 109.5° |
| C18 | C19 | H14 | 109.4° | 109.5° |
| H1 | C15 | H2 | 109.5° | 108.0° |
| H7 | C17 | H8 | 109.5° | 108.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
| H19 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H17 | 180.0° | 179.9° |
| C7 | C6 | C5 | H16 | 180.0° | 178.3° |
| C6 | C7 | C8 | C4 | 0.3° | 1.5° |
| C7 | C6 | C5 | C10 | 178.9° | 173.4° |
| C7 | C6 | C5 | C3 | 1.3° | 7.9° |
| C6 | C7 | C8 | H18 | 179.7° | 179.2° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C7 | C8 | C4 | H18 | 180.0° | 179.3° |
| C7 | C8 | C4 | C3 | 0.1° | 4.8° |
| C7 | C8 | C4 | N1 | 179.7° | 173.8° |
| C8 | C7 | C6 | H16 | 179.6° | 178.4° |
| C6 | C5 | C10 | C13 | 8.2° | 0.2° |
| C6 | C5 | C10 | C3 | 177.6° | 178.8° |
| C6 | C5 | C10 | N4 | 173.7° | 179.1° |
| C6 | C5 | C3 | C4 | 1.4° | 14.2° |
| C6 | C5 | C3 | N2 | 179.2° | 166.8° |
| C5 | C6 | C7 | H17 | 179.6° | 179.8° |
| O1 | C16 | C12 | C13 | 18.6° | 12.2° |
| O1 | C16 | C12 | N5 | 177.6° | 180.0° |
| O1 | C16 | C12 | C11 | 163.0° | 169.7° |
| O1 | C16 | N5 | C15 | 179.1° | 175.0° |
| O1 | C16 | N5 | H3 | 0.9° | 5.3° |
| C8 | C4 | C3 | C5 | 0.7° | 12.6° |
| C8 | C4 | C3 | N1 | 179.8° | 178.7° |
| C8 | C4 | C3 | N2 | 179.8° | 168.5° |
| C8 | C4 | N1 | C1 | 179.9° | 174.5° |
| C4 | C8 | C7 | H17 | 179.7° | 178.6° |
| C12 | C13 | C10 | H4 | 180.0° | 179.4° |
| C12 | C13 | C10 | C5 | 178.8° | 177.9° |
| C13 | C12 | C16 | C11 | 178.4° | 178.1° |
| C13 | C12 | C16 | N5 | 159.1° | 167.8° |
| C12 | C13 | C10 | N4 | 0.5° | 1.5° |
| C13 | C12 | C11 | N4 | 0.2° | 3.8° |
| C13 | C12 | C11 | C14 | 179.6° | 175.5° |
| C13 | C10 | C5 | N4 | 178.1° | 179.3° |
| C13 | C10 | C5 | C3 | 169.4° | 179.0° |
| C10 | C13 | C12 | C16 | 179.0° | 179.7° |
| C10 | C13 | C12 | C11 | 0.4° | 1.4° |
| C13 | C10 | N4 | C11 | 0.4° | 4.0° |
| C13 | C10 | N4 | H5 | 179.6° | 174.9° |
| C10 | C5 | C3 | C4 | 179.0° | 166.9° |
| C10 | C5 | C3 | N2 | 1.6° | 12.0° |
| C5 | C10 | N4 | C11 | 178.9° | 175.4° |
| C5 | C10 | C13 | H4 | 1.2° | 1.5° |
| C5 | C10 | N4 | H5 | 1.1° | 5.7° |
| C10 | C5 | C6 | H16 | 1.1° | 4.9° |
| C3 | C5 | C10 | N4 | 8.7° | 0.3° |
| C5 | C3 | C4 | N2 | 179.4° | 178.9° |
| C5 | C3 | C4 | N1 | 179.5° | 166.1° |
| C5 | C3 | N2 | C2 | 179.5° | 168.7° |
| C3 | C5 | C6 | H16 | 178.7° | 173.8° |
| C12 | C16 | N5 | C15 | 1.4° | 5.0° |
| C16 | C12 | C11 | N4 | 179.0° | 177.6° |
| C16 | C12 | C11 | C14 | 0.8° | 3.0° |
| C12 | C16 | N5 | H3 | 178.6° | 174.7° |
| C16 | C12 | C13 | H4 | 1.1° | 0.4° |
| N5 | C16 | C12 | C11 | 19.3° | 10.3° |
| C16 | N5 | C15 | H3 | 180.0° | 179.6° |
| C16 | N5 | C15 | C14 | 34.2° | 26.7° |
| C16 | N5 | C15 | H1 | 86.0° | 95.3° |
| C16 | N5 | C15 | H2 | 154.4° | 148.3° |
| C12 | C11 | N4 | C10 | 0.1° | 4.8° |
| C12 | C11 | N4 | C14 | 179.7° | 179.3° |
| C12 | C11 | C14 | C15 | 35.0° | 16.9° |
| C12 | C11 | C14 | C17 | 156.8° | 136.8° |
| C11 | C12 | C13 | H4 | 179.6° | 178.0° |
| C12 | C11 | N4 | H5 | 179.9° | 174.2° |
| C12 | C11 | C14 | H6 | 82.6° | 104.1° |
| C10 | N4 | C11 | H5 | 180.0° | 179.0° |
| C10 | N4 | C11 | C14 | 179.9° | 174.5° |
| N4 | C10 | C13 | H4 | 179.5° | 179.1° |
| C3 | C4 | N1 | C1 | 0.1° | 6.9° |
| C4 | C3 | N2 | C2 | 0.1° | 10.2° |
| C3 | C4 | C8 | H18 | 179.9° | 174.5° |
| N1 | C4 | C3 | N2 | 0.0° | 12.8° |
| C4 | N1 | C1 | C2 | 0.1° | 1.5° |
| C4 | N1 | C1 | C9 | 179.8° | 178.1° |
| N1 | C4 | C8 | H18 | 0.3° | 6.9° |
| C3 | N2 | C2 | C1 | 0.1° | 1.8° |
| C3 | N2 | C2 | N3 | 179.9° | 178.7° |
| N5 | C15 | C14 | C11 | 47.8° | 29.9° |
| N5 | C15 | C14 | H1 | 120.2° | 121.9° |
| N5 | C15 | C14 | H2 | 120.2° | 121.5° |
| N5 | C15 | C14 | C17 | 170.4° | 147.9° |
| N5 | C15 | H1 | H2 | 119.4° | 116.1° |
| N5 | C15 | C14 | H6 | 69.8° | 91.0° |
| N4 | C11 | C14 | C15 | 144.7° | 162.3° |
| N4 | C11 | C14 | C17 | 22.9° | 42.4° |
| N4 | C11 | C14 | H6 | 97.7° | 76.7° |
| C11 | C14 | C15 | C17 | 122.6° | 118.0° |
| C11 | C14 | C15 | H6 | 117.6° | 120.8° |
| C11 | C14 | C17 | H6 | 120.6° | 119.4° |
| C11 | C14 | C17 | C21 | 83.8° | 107.6° |
| C11 | C14 | C15 | H1 | 72.5° | 92.1° |
| C11 | C14 | C15 | H2 | 168.0° | 151.4° |
| C14 | C11 | N4 | H5 | 0.1° | 6.5° |
| C11 | C14 | C17 | H7 | 36.2° | 15.1° |
| C11 | C14 | C17 | H8 | 156.1° | 133.0° |
| N1 | C1 | C2 | N2 | 0.2° | 4.3° |
| N1 | C1 | C2 | C9 | 180.0° | 179.6° |
| N1 | C1 | C2 | N3 | 179.9° | 175.1° |
| N1 | C1 | C9 | H19 | 0.0° | 90.0° |
| N1 | C1 | C9 | H20 | 120.0° | 150.0° |
| N1 | C1 | C9 | H21 | 120.0° | 30.1° |
| N2 | C2 | C1 | N3 | 179.7° | 179.4° |
| N2 | C2 | C1 | C9 | 179.8° | 175.3° |
| N2 | C2 | N3 | C18 | 15.6° | 18.3° |
| N2 | C2 | N3 | H15 | 106.4° | 160.4° |
| C15 | C14 | C17 | H6 | 119.9° | 121.5° |
| C15 | C14 | C17 | C21 | 156.6° | 133.3° |
| C14 | C15 | H1 | H2 | 119.4° | 116.5° |
| C14 | C15 | N5 | H3 | 145.8° | 152.9° |
| C15 | C14 | C17 | H7 | 83.3° | 103.9° |
| C15 | C14 | C17 | H8 | 36.6° | 13.9° |
| C14 | C17 | C21 | H7 | 120.0° | 122.4° |
| C14 | C17 | C21 | H8 | 120.1° | 119.3° |
| C14 | C17 | C21 | C20 | 131.4° | 115.4° |
| C17 | C14 | C15 | H1 | 50.1° | 25.9° |
| C17 | C14 | C15 | H2 | 69.5° | 90.6° |
| C14 | C17 | H7 | H8 | 119.8° | 117.5° |
| C14 | C17 | C21 | H9 | 48.6° | 65.3° |
| C1 | C2 | N3 | C18 | 164.6° | 161.1° |
| C1 | C2 | N3 | H15 | 73.3° | 20.1° |
| C2 | C1 | C9 | H19 | 179.9° | 90.4° |
| C2 | C1 | C9 | H20 | 60.0° | 29.6° |
| C2 | C1 | C9 | H21 | 60.0° | 149.5° |
| C9 | C1 | C2 | N3 | 0.1° | 5.3° |
| C1 | C9 | H19 | H20 | 120.0° | 119.9° |
| C1 | C9 | H19 | H21 | 120.0° | 120.1° |
| C1 | C9 | H20 | H21 | 120.0° | 120.0° |
| C2 | N3 | C18 | H15 | 122.0° | 178.8° |
| C2 | N3 | C18 | C20 | 87.0° | 130.2° |
| C2 | N3 | C18 | C19 | 155.1° | 111.6° |
| C2 | N3 | C18 | H11 | 34.6° | 7.6° |
| C17 | C21 | C20 | H9 | 180.0° | 179.3° |
| C17 | C21 | C20 | C18 | 2.6° | 1.1° |
| C21 | C17 | C14 | H6 | 36.8° | 11.8° |
| C21 | C17 | H7 | H8 | 119.8° | 118.0° |
| C17 | C21 | C20 | H10 | 177.3° | 178.9° |
| C21 | C20 | C18 | N3 | 141.4° | 143.3° |
| C21 | C20 | C18 | H10 | 180.0° | 180.0° |
| C21 | C20 | C18 | C19 | 100.6° | 98.5° |
| C20 | C21 | C17 | H7 | 11.3° | 7.0° |
| C20 | C21 | C17 | H8 | 108.6° | 125.3° |
| C21 | C20 | C18 | H11 | 19.3° | 20.1° |
| N3 | C18 | C20 | C19 | 117.9° | 118.2° |
| N3 | C18 | C20 | H11 | 122.2° | 123.1° |
| N3 | C18 | C19 | H11 | 120.9° | 120.5° |
| N3 | C18 | C20 | H10 | 38.5° | 36.7° |
| N3 | C18 | C19 | H12 | 180.0° | 60.1° |
| N3 | C18 | C19 | H13 | 60.0° | 59.9° |
| N3 | C18 | C19 | H14 | 60.0° | 179.9° |
| C20 | C18 | C19 | H11 | 119.8° | 119.4° |
| C18 | C20 | C21 | H9 | 177.4° | 178.3° |
| C20 | C18 | C19 | H12 | 60.7° | 60.1° |
| C20 | C18 | C19 | H13 | 59.3° | 180.0° |
| C20 | C18 | C19 | H14 | 179.3° | 60.0° |
| C20 | C18 | N3 | H15 | 35.0° | 48.6° |
| C19 | C18 | C20 | H10 | 79.4° | 81.5° |
| C18 | C19 | H12 | H13 | 120.0° | 120.0° |
| C18 | C19 | H12 | H14 | 120.0° | 120.1° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C19 | C18 | N3 | H15 | 82.9° | 69.6° |
| H1 | C15 | N5 | H3 | 94.0° | 85.1° |
| H1 | C15 | C14 | H6 | 169.9° | 147.1° |
| H2 | C15 | N5 | H3 | 25.6° | 31.3° |
| H2 | C15 | C14 | H6 | 50.4° | 30.5° |
| H6 | C14 | C17 | H7 | 156.8° | 134.5° |
| H6 | C14 | C17 | H8 | 83.3° | 107.6° |
| H7 | C17 | C21 | H9 | 168.7° | 172.3° |
| H8 | C17 | C21 | H9 | 71.4° | 54.0° |
| H9 | C21 | C20 | H10 | 2.7° | 1.8° |
| H10 | C20 | C18 | H11 | 160.7° | 159.8° |
| H11 | C18 | C19 | H12 | 59.1° | 179.5° |
| H11 | C18 | C19 | H13 | 179.1° | 60.6° |
| H11 | C18 | C19 | H14 | 60.9° | 59.4° |
| H11 | C18 | N3 | H15 | 156.7° | 171.2° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H16 | C6 | C7 | H17 | 0.4° | 1.5° |
| H17 | C7 | C8 | H18 | 0.3° | 0.8° |
| H19 | C9 | H20 | H21 | 120.0° | 120.0° |
