5QS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.57Å | |
| C1 | O | sing | 1.43Å | 1.38Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | N | sing | 1.46Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C20 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| N | C4 | sing | 1.38Å | 1.37Å | |
| N6 | C4 | doub | 1.32Å | 1.39Å | Aromatic |
| N6 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C14 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | C13 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C16 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C15 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | N3 | sing | 1.39Å | 1.42Å | |
| N5 | C7 | doub | 1.33Å | 1.40Å | Aromatic |
| N5 | C10 | sing | 1.32Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C10 | sing | 1.39Å | 1.40Å | |
| C10 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C3 | 109.0° | 109.5° |
| C | C1 | O | 112.0° | 109.5° |
| C | C1 | C2 | 109.1° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.4° | 109.4° |
| C3 | C1 | O | 106.9° | 109.5° |
| C3 | C1 | C2 | 115.3° | 109.5° |
| C1 | C3 | N | 114.6° | 109.5° |
| C1 | C3 | H4 | 108.2° | 109.4° |
| C1 | C3 | H5 | 108.2° | 109.4° |
| O | C1 | C2 | 104.6° | 109.4° |
| C1 | O | H17 | 109.5° | 113.9° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C3 | N | C4 | 122.2° | 120.0° |
| N | C3 | H4 | 108.2° | 109.5° |
| N | C3 | H5 | 108.2° | 109.5° |
| C3 | N | H21 | 106.2° | 120.0° |
| C19 | C20 | C18 | 60.2° | 60.0° |
| C20 | C19 | C18 | 60.1° | 60.0° |
| C20 | C19 | H13 | 120.0° | 117.5° |
| C20 | C19 | H14 | 120.0° | 117.6° |
| C19 | C20 | H15 | 120.0° | 117.5° |
| C19 | C20 | H16 | 120.0° | 117.6° |
| C20 | C18 | C19 | 59.7° | 60.0° |
| C20 | C18 | C17 | 115.9° | 117.5° |
| C20 | C18 | H12 | 115.7° | 117.6° |
| C18 | C20 | H15 | 119.9° | 117.4° |
| C18 | C20 | H16 | 120.0° | 117.5° |
| C19 | C18 | C17 | 122.2° | 117.5° |
| C19 | C18 | H12 | 115.7° | 117.5° |
| C18 | C19 | H13 | 120.0° | 117.5° |
| C18 | C19 | H14 | 120.0° | 117.5° |
| N | C4 | N6 | 114.6° | 119.1° |
| N | C4 | N1 | 120.5° | 119.1° |
| C4 | N | H21 | 106.2° | 120.0° |
| C4 | N6 | C16 | 119.2° | 120.9° |
| N6 | C4 | N1 | 124.8° | 121.8° |
| N6 | C16 | C17 | 111.7° | 120.5° |
| N6 | C16 | C6 | 121.9° | 119.0° |
| C18 | C17 | C16 | 116.0° | 109.5° |
| C18 | C17 | H10 | 107.8° | 109.5° |
| C18 | C17 | H11 | 107.8° | 109.5° |
| C17 | C18 | H12 | 115.7° | 115.5° |
| N4 | C14 | C15 | 123.9° | 120.9° |
| C14 | N4 | C13 | 117.4° | 121.9° |
| N4 | C14 | H8 | 118.0° | 119.6° |
| C14 | C15 | C11 | 117.6° | 119.1° |
| C15 | C14 | H8 | 118.0° | 119.5° |
| C14 | C15 | H9 | 121.2° | 120.5° |
| N4 | C13 | C12 | 123.6° | 120.8° |
| N4 | C13 | H7 | 118.2° | 119.6° |
| C17 | C16 | C6 | 126.1° | 120.4° |
| C16 | C17 | H10 | 107.8° | 109.4° |
| C16 | C17 | H11 | 107.8° | 109.5° |
| C4 | N1 | C5 | 114.9° | 120.9° |
| C16 | C6 | C5 | 114.3° | 118.3° |
| C16 | C6 | C7 | 127.8° | 120.8° |
| C15 | C11 | C12 | 119.1° | 118.3° |
| C15 | C11 | N3 | 124.4° | 120.9° |
| C11 | C15 | H9 | 121.2° | 120.4° |
| C13 | C12 | C11 | 118.3° | 119.1° |
| C13 | C12 | H6 | 120.8° | 120.5° |
| C12 | C13 | H7 | 118.2° | 119.5° |
| N1 | C5 | C6 | 125.0° | 119.0° |
| N1 | C5 | H22 | 117.5° | 120.5° |
| C5 | C6 | C7 | 117.9° | 120.9° |
| C6 | C5 | H22 | 117.5° | 120.4° |
| C6 | C7 | N5 | 117.0° | 120.6° |
| C6 | C7 | C8 | 121.7° | 120.5° |
| C12 | C11 | N3 | 116.5° | 120.9° |
| C11 | C12 | H6 | 120.9° | 120.4° |
| C11 | N3 | C10 | 126.7° | 120.0° |
| C11 | N3 | H25 | 116.6° | 120.0° |
| C7 | N5 | C10 | 116.3° | 120.6° |
| N5 | C7 | C8 | 121.2° | 118.9° |
| N5 | C10 | N3 | 122.6° | 119.1° |
| N5 | C10 | N2 | 125.3° | 121.7° |
| C7 | C8 | C9 | 116.7° | 118.4° |
| C7 | C8 | H24 | 121.6° | 120.8° |
| N3 | C10 | N2 | 112.1° | 119.2° |
| C10 | N3 | H25 | 116.7° | 120.0° |
| C10 | N2 | C9 | 115.5° | 121.0° |
| C8 | C9 | N2 | 125.0° | 119.3° |
| C8 | C9 | H23 | 117.5° | 120.3° |
| C9 | C8 | H24 | 121.6° | 120.8° |
| N2 | C9 | H23 | 117.5° | 120.3° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 115.5° |
| H15 | C20 | H16 | 109.5° | 115.6° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C3 | O | 121.2° | 120.0° |
| C | C1 | C3 | C2 | 123.0° | 120.0° |
| C | C1 | O | C2 | 118.0° | 120.0° |
| C | C1 | C3 | N | 179.6° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 60.0° |
| C | C1 | C2 | H2 | 60.0° | 60.0° |
| C | C1 | C2 | H3 | 60.0° | 180.0° |
| C | C1 | C3 | H4 | 58.9° | 60.0° |
| C | C1 | C3 | H5 | 59.6° | 60.0° |
| C | C1 | O | H17 | 180.0° | 60.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C3 | C1 | O | C2 | 122.7° | 120.0° |
| C1 | C3 | N | H4 | 120.7° | 120.0° |
| C1 | C3 | N | H5 | 120.8° | 119.9° |
| C1 | C3 | N | C4 | 99.5° | 180.0° |
| C3 | C1 | C2 | H1 | 57.0° | 60.0° |
| C3 | C1 | C2 | H2 | 63.0° | 180.0° |
| C3 | C1 | C2 | H3 | 177.0° | 60.0° |
| C1 | C3 | H4 | H5 | 117.7° | 119.9° |
| C3 | C1 | O | H17 | 60.7° | 60.0° |
| C3 | C1 | C | H18 | 180.0° | 60.0° |
| C3 | C1 | C | H19 | 60.0° | 180.0° |
| C3 | C1 | C | H20 | 60.0° | 60.0° |
| C1 | C3 | N | H21 | 22.3° | 0.0° |
| O | C1 | C3 | N | 58.4° | 60.0° |
| O | C1 | C2 | H1 | 60.1° | 180.0° |
| O | C1 | C2 | H2 | 179.9° | 60.0° |
| O | C1 | C2 | H3 | 60.0° | 60.0° |
| O | C1 | C3 | H4 | 62.3° | 60.0° |
| O | C1 | C3 | H5 | 179.2° | 180.0° |
| O | C1 | C | H18 | 61.9° | 60.0° |
| O | C1 | C | H19 | 178.0° | 60.0° |
| O | C1 | C | H20 | 58.1° | 180.0° |
| C2 | C1 | C3 | N | 57.4° | 60.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.1° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | C3 | H4 | 178.1° | 180.0° |
| C2 | C1 | C3 | H5 | 63.4° | 60.0° |
| C2 | C1 | O | H17 | 62.0° | 180.0° |
| C2 | C1 | C | H18 | 53.4° | 180.0° |
| C2 | C1 | C | H19 | 66.7° | 60.0° |
| C2 | C1 | C | H20 | 173.4° | 60.0° |
| C3 | N | C4 | H21 | 121.8° | 180.0° |
| C3 | N | C4 | N6 | 5.5° | 179.2° |
| C3 | N | C4 | N1 | 178.3° | 0.0° |
| N | C3 | H4 | H5 | 117.7° | 120.1° |
| C19 | C20 | C18 | H15 | 109.5° | 107.5° |
| C19 | C20 | C18 | H16 | 109.5° | 107.5° |
| C20 | C19 | C18 | H13 | 109.5° | 107.5° |
| C20 | C19 | C18 | H14 | 109.5° | 107.6° |
| C19 | C20 | C18 | C17 | 113.7° | 107.5° |
| C19 | C20 | C18 | H12 | 106.1° | 107.5° |
| C20 | C19 | H13 | H14 | 144.7° | 145.7° |
| C19 | C20 | H15 | H16 | 144.6° | 145.8° |
| C20 | C18 | C17 | H12 | 140.3° | 145.8° |
| C20 | C18 | C17 | C16 | 141.1° | 116.3° |
| C20 | C18 | C17 | H10 | 20.2° | 3.7° |
| C20 | C18 | C17 | H11 | 97.9° | 123.7° |
| C18 | C20 | H15 | H16 | 144.7° | 145.6° |
| C19 | C18 | C17 | H12 | 150.6° | 145.6° |
| C19 | C18 | C17 | C16 | 72.0° | 175.1° |
| C19 | C18 | C17 | H10 | 48.9° | 65.0° |
| C19 | C18 | C17 | H11 | 167.0° | 55.0° |
| C18 | C19 | H13 | H14 | 144.6° | 145.7° |
| N | C4 | N6 | N1 | 176.0° | 179.1° |
| N | C4 | N6 | C16 | 176.6° | 179.8° |
| N | C4 | N1 | C5 | 175.0° | 180.0° |
| C4 | N | C3 | H4 | 139.8° | 60.0° |
| C4 | N | C3 | H5 | 21.3° | 60.0° |
| C4 | N6 | C16 | C17 | 172.2° | 179.7° |
| C4 | N6 | C16 | C6 | 1.9° | 0.1° |
| N6 | C4 | N1 | C5 | 0.7° | 0.9° |
| N6 | C4 | N | H21 | 116.2° | 0.8° |
| N6 | C16 | C17 | C18 | 80.9° | 84.9° |
| N6 | C16 | C17 | C6 | 173.8° | 179.8° |
| C16 | N6 | C4 | N1 | 0.6° | 0.6° |
| N6 | C16 | C6 | C5 | 1.8° | 0.2° |
| N6 | C16 | C6 | C7 | 177.0° | 179.7° |
| N6 | C16 | C17 | H10 | 40.1° | 35.0° |
| N6 | C16 | C17 | H11 | 158.2° | 155.0° |
| C18 | C17 | C16 | H10 | 121.0° | 119.9° |
| C18 | C17 | C16 | H11 | 121.0° | 120.1° |
| C18 | C17 | C16 | C6 | 105.3° | 94.9° |
| C18 | C17 | H10 | H11 | 117.0° | 120.1° |
| C17 | C18 | C19 | H13 | 147.1° | 0.1° |
| C17 | C18 | C19 | H14 | 6.2° | 144.9° |
| C17 | C18 | C20 | H15 | 4.2° | 145.0° |
| C17 | C18 | C20 | H16 | 136.8° | 0.1° |
| N4 | C14 | C15 | H8 | 180.0° | 179.1° |
| N4 | C14 | C15 | C11 | 0.0° | 0.6° |
| C14 | N4 | C13 | C12 | 0.6° | 0.6° |
| C14 | N4 | C13 | H7 | 179.4° | 179.4° |
| N4 | C14 | C15 | H9 | 180.0° | 180.0° |
| C15 | C14 | N4 | C13 | 1.1° | 0.9° |
| C14 | C15 | C11 | H9 | 180.0° | 179.4° |
| C14 | C15 | C11 | C12 | 1.6° | 0.0° |
| C14 | C15 | C11 | N3 | 175.5° | 179.7° |
| N4 | C13 | C12 | H7 | 180.0° | 180.0° |
| N4 | C13 | C12 | C11 | 0.9° | 0.0° |
| N4 | C13 | C12 | H6 | 179.1° | 180.0° |
| C13 | N4 | C14 | H8 | 178.9° | 180.0° |
| C17 | C16 | C6 | C5 | 171.4° | 180.0° |
| C17 | C16 | C6 | C7 | 9.8° | 0.1° |
| C16 | C17 | H10 | H11 | 117.0° | 120.0° |
| C16 | C17 | C18 | H12 | 78.6° | 29.5° |
| C4 | N1 | C5 | C6 | 0.7° | 0.6° |
| N1 | C4 | N | H21 | 59.9° | 180.0° |
| C4 | N1 | C5 | H22 | 179.3° | 179.4° |
| C16 | C6 | C5 | N1 | 0.5° | 0.1° |
| C16 | C6 | C5 | C7 | 178.9° | 179.9° |
| C16 | C6 | C7 | N5 | 23.2° | 46.7° |
| C16 | C6 | C7 | C8 | 157.5° | 133.0° |
| C6 | C16 | C17 | H10 | 133.7° | 145.2° |
| C6 | C16 | C17 | H11 | 15.6° | 25.2° |
| C16 | C6 | C5 | H22 | 179.5° | 179.9° |
| C15 | C11 | C12 | C13 | 2.0° | 0.2° |
| C15 | C11 | C12 | N3 | 177.3° | 179.8° |
| C15 | C11 | N3 | C10 | 5.0° | 32.8° |
| C15 | C11 | C12 | H6 | 178.0° | 179.7° |
| C11 | C15 | C14 | H8 | 180.0° | 179.7° |
| C15 | C11 | N3 | H25 | 175.1° | 147.2° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | N3 | 175.3° | 180.0° |
| N1 | C5 | C6 | H22 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 178.5° | 180.0° |
| C5 | C6 | C7 | N5 | 158.1° | 133.2° |
| C5 | C6 | C7 | C8 | 21.3° | 47.1° |
| C6 | C7 | N5 | C8 | 179.4° | 179.7° |
| C6 | C7 | N5 | C10 | 178.8° | 180.0° |
| C6 | C7 | C8 | C9 | 179.1° | 179.8° |
| C7 | C6 | C5 | H22 | 1.5° | 0.1° |
| C6 | C7 | C8 | H24 | 0.9° | 0.0° |
| C12 | C11 | N3 | C10 | 177.9° | 147.4° |
| C11 | C12 | C13 | H7 | 179.1° | 180.0° |
| C12 | C11 | C15 | H9 | 178.4° | 179.4° |
| C12 | C11 | N3 | H25 | 2.1° | 32.5° |
| C11 | N3 | C10 | N5 | 6.7° | 174.9° |
| C11 | N3 | C10 | H25 | 180.0° | 180.0° |
| C11 | N3 | C10 | N2 | 171.6° | 5.1° |
| N3 | C11 | C12 | H6 | 4.7° | 0.0° |
| N3 | C11 | C15 | H9 | 4.5° | 0.3° |
| C7 | N5 | C10 | N3 | 177.2° | 180.0° |
| C7 | N5 | C10 | N2 | 0.7° | 0.1° |
| N5 | C7 | C8 | C9 | 0.2° | 0.5° |
| N5 | C7 | C8 | H24 | 179.8° | 179.7° |
| C10 | N5 | C7 | C8 | 0.6° | 0.3° |
| N5 | C10 | N3 | N2 | 178.2° | 180.0° |
| N5 | C10 | N2 | C9 | 0.5° | 0.1° |
| N5 | C10 | N3 | H25 | 173.3° | 5.2° |
| C7 | C8 | C9 | H24 | 180.0° | 179.8° |
| C7 | C8 | C9 | N2 | 0.0° | 0.5° |
| C7 | C8 | C9 | H23 | 180.0° | 179.7° |
| N3 | C10 | N2 | C9 | 177.7° | 180.0° |
| C10 | N2 | C9 | C8 | 0.1° | 0.3° |
| C10 | N2 | C9 | H23 | 179.9° | 180.0° |
| N2 | C10 | N3 | H25 | 8.4° | 174.9° |
| C8 | C9 | N2 | H23 | 180.0° | 179.8° |
| N2 | C9 | C8 | H24 | 180.0° | 179.7° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | N | H21 | 98.4° | 120.0° |
| H5 | C3 | N | H21 | 143.1° | 119.9° |
| H6 | C12 | C13 | H7 | 0.9° | 0.0° |
| H8 | C14 | C15 | H9 | 0.0° | 0.9° |
| H10 | C17 | C18 | H12 | 160.5° | 149.4° |
| H11 | C17 | C18 | H12 | 42.4° | 90.6° |
| H12 | C18 | C19 | H13 | 3.5° | 145.0° |
| H12 | C18 | C19 | H14 | 144.4° | 0.0° |
| H12 | C18 | C20 | H15 | 144.4° | 0.0° |
| H12 | C18 | C20 | H16 | 3.4° | 145.0° |
| H13 | C19 | C20 | H15 | 141.0° | 145.1° |
| H13 | C19 | C20 | H16 | 0.0° | 0.0° |
| H14 | C19 | C20 | H15 | 0.0° | 0.1° |
| H14 | C19 | C20 | H16 | 141.0° | 145.0° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
| H23 | C9 | C8 | H24 | 0.0° | 0.1° |
