6QE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | S23 | doub | 1.42Å | 1.45Å | |
| O24 | S23 | doub | 1.42Å | 1.45Å | |
| S23 | C26 | sing | 1.81Å | 1.81Å | |
| S23 | N22 | sing | 1.66Å | 1.72Å | |
| C27 | C26 | sing | 1.53Å | 1.48Å | |
| C26 | C29 | sing | 1.53Å | 1.50Å | |
| C26 | C28 | sing | 1.53Å | 1.48Å | |
| N22 | C21 | sing | 1.47Å | 1.49Å | |
| C29 | C28 | sing | 1.53Å | 1.50Å | |
| C21 | C20 | sing | 1.51Å | 1.49Å | |
| C20 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.34Å | |
| C12 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C31 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.40Å | |
| C14 | F15 | sing | 1.35Å | 1.35Å | |
| O7 | C6 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.49Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.47Å | |
| C16 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | O4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| O4 | N3 | sing | 1.21Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | S23 | O24 | 122.7° | 121.0° |
| O25 | S23 | C26 | 104.7° | 110.5° |
| O25 | S23 | N22 | 109.6° | 104.3° |
| O24 | S23 | C26 | 101.0° | 110.5° |
| O24 | S23 | N22 | 105.7° | 104.3° |
| C26 | S23 | N22 | 113.2° | 104.5° |
| S23 | C26 | C27 | 114.3° | 115.5° |
| S23 | C26 | C29 | 111.7° | 117.5° |
| S23 | C26 | C28 | 116.0° | 117.5° |
| S23 | N22 | C21 | 120.4° | 120.0° |
| S23 | N22 | H18 | 106.7° | 120.0° |
| C27 | C26 | C29 | 130.1° | 117.5° |
| C27 | C26 | C28 | 112.5° | 117.5° |
| C26 | C27 | H10 | 109.5° | 109.5° |
| C26 | C27 | H11 | 109.5° | 109.5° |
| C26 | C27 | H12 | 109.5° | 109.5° |
| C29 | C26 | C28 | 60.6° | 60.0° |
| C26 | C29 | C28 | 59.1° | 60.0° |
| C26 | C29 | H21 | 120.2° | 117.4° |
| C26 | C29 | H22 | 120.2° | 117.5° |
| C26 | C28 | C29 | 60.4° | 60.0° |
| C26 | C28 | H19 | 119.9° | 117.5° |
| C26 | C28 | H20 | 120.0° | 117.4° |
| N22 | C21 | C20 | 111.5° | 109.4° |
| N22 | C21 | H8 | 109.0° | 109.4° |
| N22 | C21 | H9 | 109.0° | 109.5° |
| C21 | N22 | H18 | 106.7° | 120.0° |
| C29 | C28 | H19 | 119.9° | 117.5° |
| C29 | C28 | H20 | 119.9° | 117.5° |
| C28 | C29 | H21 | 120.1° | 117.5° |
| C28 | C29 | H22 | 120.2° | 117.5° |
| C21 | C20 | C30 | 120.8° | 119.9° |
| C21 | C20 | C19 | 119.4° | 119.9° |
| C20 | C21 | H8 | 109.0° | 109.5° |
| C20 | C21 | H9 | 108.9° | 109.5° |
| C30 | C20 | C19 | 119.8° | 120.2° |
| C20 | C30 | C31 | 120.2° | 120.1° |
| C20 | C30 | H13 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.1° |
| C20 | C19 | H7 | 119.9° | 119.9° |
| C30 | C31 | C17 | 119.8° | 119.9° |
| C31 | C30 | H13 | 119.9° | 119.9° |
| C30 | C31 | H14 | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.1° | 119.8° |
| C18 | C19 | H7 | 119.8° | 119.9° |
| C19 | C18 | H17 | 119.9° | 120.1° |
| C11 | C10 | C9 | 119.3° | 120.1° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | H5 | 120.4° | 119.9° |
| C10 | C11 | H6 | 120.3° | 119.9° |
| C10 | C9 | C8 | 121.6° | 120.0° |
| C10 | C9 | H4 | 119.2° | 120.0° |
| C9 | C10 | H5 | 120.3° | 120.0° |
| C11 | C12 | F13 | 119.6° | 120.0° |
| C11 | C12 | C14 | 121.5° | 120.0° |
| C12 | C11 | H6 | 120.3° | 120.0° |
| C9 | C8 | C14 | 119.1° | 119.9° |
| C9 | C8 | O7 | 116.1° | 120.1° |
| C8 | C9 | H4 | 119.2° | 120.0° |
| F13 | C12 | C14 | 118.8° | 120.0° |
| C12 | C14 | C8 | 119.0° | 119.9° |
| C12 | C14 | F15 | 117.1° | 120.0° |
| C31 | C17 | C18 | 119.8° | 119.8° |
| C31 | C17 | C16 | 121.8° | 120.1° |
| C17 | C31 | H14 | 120.1° | 120.1° |
| C14 | C8 | O7 | 124.6° | 120.0° |
| C8 | C14 | F15 | 123.9° | 120.1° |
| C8 | O7 | C6 | 114.1° | 117.0° |
| O7 | C6 | C5 | 109.9° | 109.5° |
| O7 | C6 | H15 | 109.3° | 109.5° |
| O7 | C6 | H16 | 109.3° | 109.5° |
| C18 | C17 | C16 | 118.3° | 120.1° |
| C17 | C18 | H17 | 120.0° | 120.1° |
| C17 | C16 | C5 | 128.8° | 128.2° |
| C17 | C16 | C2 | 127.8° | 128.1° |
| C6 | C5 | C16 | 137.6° | 126.8° |
| C6 | C5 | O4 | 113.2° | 126.9° |
| C5 | C6 | H15 | 109.4° | 109.4° |
| C5 | C6 | H16 | 109.4° | 109.5° |
| C5 | C16 | C2 | 103.4° | 103.7° |
| C16 | C5 | O4 | 109.2° | 106.2° |
| C16 | C2 | C1 | 127.2° | 126.9° |
| C16 | C2 | N3 | 112.9° | 106.2° |
| C5 | O4 | N3 | 110.1° | 111.9° |
| C1 | C2 | N3 | 119.8° | 126.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | N3 | O4 | 104.3° | 112.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.4° | 109.5° |
| H10 | C27 | H12 | 109.4° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.4° |
| H15 | C6 | H16 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 115.5° |
| H21 | C29 | H22 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | S23 | O24 | C26 | 115.6° | 131.5° |
| O25 | S23 | O24 | N22 | 126.4° | 116.8° |
| O25 | S23 | C26 | N22 | 119.2° | 111.6° |
| O25 | S23 | C26 | C27 | 82.7° | 49.2° |
| O25 | S23 | C26 | C29 | 77.2° | 96.4° |
| O25 | S23 | C26 | C28 | 144.0° | 165.1° |
| O25 | S23 | N22 | C21 | 152.8° | 178.2° |
| O25 | S23 | N22 | H18 | 31.3° | 1.8° |
| O24 | S23 | C26 | N22 | 112.5° | 111.6° |
| O24 | S23 | C26 | C27 | 45.6° | 174.1° |
| O24 | S23 | C26 | C29 | 154.5° | 40.3° |
| O24 | S23 | C26 | C28 | 87.7° | 28.4° |
| O24 | S23 | N22 | C21 | 18.8° | 50.3° |
| O24 | S23 | N22 | H18 | 102.7° | 129.7° |
| S23 | C26 | C27 | C29 | 155.4° | 145.7° |
| S23 | C26 | C27 | C28 | 134.9° | 145.7° |
| S23 | C26 | C29 | C28 | 108.5° | 107.5° |
| C26 | S23 | N22 | C21 | 90.8° | 65.7° |
| S23 | C26 | C27 | H10 | 180.0° | 56.9° |
| S23 | C26 | C27 | H11 | 60.0° | 176.9° |
| S23 | C26 | C27 | H12 | 60.0° | 63.1° |
| C26 | S23 | N22 | H18 | 147.7° | 114.3° |
| S23 | C26 | C28 | H19 | 149.1° | 145.0° |
| S23 | C26 | C28 | H20 | 8.2° | 0.0° |
| S23 | C26 | C29 | H21 | 0.7° | 0.0° |
| S23 | C26 | C29 | H22 | 142.3° | 145.0° |
| N22 | S23 | C26 | C27 | 158.1° | 62.4° |
| N22 | S23 | C26 | C29 | 42.0° | 151.9° |
| N22 | S23 | C26 | C28 | 24.8° | 83.2° |
| S23 | N22 | C21 | H18 | 121.5° | 180.0° |
| S23 | N22 | C21 | C20 | 89.4° | 165.2° |
| S23 | N22 | C21 | H8 | 30.9° | 45.2° |
| S23 | N22 | C21 | H9 | 150.4° | 74.7° |
| C27 | C26 | C29 | C28 | 95.7° | 107.5° |
| C26 | C27 | H10 | H11 | 120.0° | 120.0° |
| C26 | C27 | H10 | H12 | 120.0° | 120.1° |
| C26 | C27 | H11 | H12 | 120.0° | 120.1° |
| C27 | C26 | C28 | H19 | 15.0° | 0.0° |
| C27 | C26 | C28 | H20 | 125.9° | 145.0° |
| C27 | C26 | C29 | H21 | 155.1° | 145.0° |
| C27 | C26 | C29 | H22 | 13.5° | 0.0° |
| C26 | C29 | C28 | H21 | 109.2° | 107.4° |
| C26 | C29 | C28 | H22 | 109.2° | 107.5° |
| C29 | C26 | C27 | H10 | 24.6° | 157.4° |
| C29 | C26 | C27 | H11 | 95.3° | 37.4° |
| C29 | C26 | C27 | H12 | 144.6° | 82.6° |
| C29 | C26 | C28 | H19 | 109.6° | 107.5° |
| C29 | C26 | C28 | H20 | 109.6° | 107.5° |
| C26 | C29 | H21 | H22 | 145.3° | 145.6° |
| C28 | C26 | C27 | H10 | 45.1° | 88.8° |
| C28 | C26 | C27 | H11 | 165.1° | 31.2° |
| C28 | C26 | C27 | H12 | 74.9° | 151.2° |
| C26 | C28 | H19 | H20 | 144.6° | 145.6° |
| N22 | C21 | C20 | H8 | 120.3° | 119.9° |
| N22 | C21 | C20 | H9 | 120.3° | 120.0° |
| N22 | C21 | C20 | C30 | 132.3° | 90.1° |
| N22 | C21 | C20 | C19 | 46.3° | 90.0° |
| N22 | C21 | H8 | H9 | 119.1° | 120.0° |
| C29 | C28 | H19 | H20 | 144.5° | 145.7° |
| C28 | C29 | H21 | H22 | 145.2° | 145.8° |
| C21 | C20 | C30 | C19 | 178.6° | 179.9° |
| C21 | C20 | C30 | C31 | 179.2° | 180.0° |
| C21 | C20 | C19 | C18 | 177.7° | 179.9° |
| C21 | C20 | C19 | H7 | 2.3° | 0.3° |
| C20 | C21 | H8 | H9 | 119.1° | 120.1° |
| C21 | C20 | C30 | H13 | 0.8° | 0.1° |
| C20 | C21 | N22 | H18 | 149.1° | 14.8° |
| C20 | C30 | C31 | H13 | 180.0° | 179.9° |
| C30 | C20 | C19 | C18 | 0.9° | 0.0° |
| C20 | C30 | C31 | C17 | 1.9° | 0.1° |
| C30 | C20 | C19 | H7 | 179.1° | 179.7° |
| C30 | C20 | C21 | H8 | 12.0° | 150.0° |
| C30 | C20 | C21 | H9 | 107.5° | 29.9° |
| C20 | C30 | C31 | H14 | 178.1° | 180.0° |
| C19 | C20 | C30 | C31 | 0.6° | 0.0° |
| C20 | C19 | C18 | H7 | 180.0° | 179.6° |
| C20 | C19 | C18 | C17 | 1.1° | 0.1° |
| C19 | C20 | C21 | H8 | 166.6° | 30.0° |
| C19 | C20 | C21 | H9 | 74.0° | 150.0° |
| C19 | C20 | C30 | H13 | 179.4° | 180.0° |
| C20 | C19 | C18 | H17 | 178.9° | 179.7° |
| C30 | C31 | C17 | H14 | 180.0° | 180.0° |
| C30 | C31 | C17 | C18 | 1.7° | 0.0° |
| C30 | C31 | C17 | C16 | 178.6° | 179.9° |
| C19 | C18 | C17 | C31 | 0.2° | 0.1° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 177.1° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | F13 | 179.6° | 180.0° |
| C10 | C11 | C12 | C14 | 0.8° | 0.0° |
| C11 | C10 | C9 | H4 | 179.7° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C14 | 0.8° | 0.1° |
| C10 | C9 | C8 | O7 | 175.8° | 179.7° |
| C9 | C10 | C11 | H6 | 179.7° | 179.9° |
| C11 | C12 | F13 | C14 | 178.8° | 180.0° |
| C11 | C12 | C14 | C8 | 1.9° | 0.1° |
| C11 | C12 | C14 | F15 | 179.2° | 179.7° |
| C12 | C11 | C10 | H5 | 179.7° | 180.0° |
| C9 | C8 | C14 | C12 | 1.8° | 0.1° |
| C9 | C8 | C14 | O7 | 174.6° | 179.6° |
| C9 | C8 | C14 | F15 | 179.3° | 179.7° |
| C9 | C8 | O7 | C6 | 111.7° | 0.3° |
| C8 | C9 | C10 | H5 | 179.7° | 179.9° |
| F13 | C12 | C14 | C8 | 179.3° | 179.9° |
| F13 | C12 | C14 | F15 | 0.4° | 0.3° |
| F13 | C12 | C11 | H6 | 0.4° | 0.0° |
| C12 | C14 | C8 | F15 | 178.9° | 179.8° |
| C12 | C14 | C8 | O7 | 176.4° | 179.8° |
| C14 | C12 | C11 | H6 | 179.2° | 180.0° |
| C31 | C17 | C18 | C16 | 176.9° | 180.0° |
| C31 | C17 | C16 | C5 | 51.0° | 115.0° |
| C31 | C17 | C16 | C2 | 126.0° | 65.0° |
| C17 | C31 | C30 | H13 | 178.1° | 180.0° |
| C31 | C17 | C18 | H17 | 179.8° | 179.8° |
| C14 | C8 | O7 | C6 | 73.6° | 179.9° |
| C14 | C8 | C9 | H4 | 179.2° | 180.0° |
| O7 | C8 | C14 | F15 | 4.7° | 0.0° |
| C8 | O7 | C6 | C5 | 93.1° | 180.0° |
| O7 | C8 | C9 | H4 | 4.2° | 0.3° |
| C8 | O7 | C6 | H15 | 27.0° | 60.0° |
| C8 | O7 | C6 | H16 | 146.8° | 60.0° |
| O7 | C6 | C5 | H15 | 120.1° | 120.0° |
| O7 | C6 | C5 | H16 | 120.1° | 120.0° |
| O7 | C6 | C5 | C16 | 30.0° | 90.0° |
| O7 | C6 | C5 | O4 | 149.4° | 89.8° |
| O7 | C6 | H15 | H16 | 119.8° | 120.0° |
| C18 | C17 | C16 | C5 | 132.1° | 64.9° |
| C18 | C17 | C16 | C2 | 50.8° | 115.1° |
| C17 | C18 | C19 | H7 | 178.9° | 179.7° |
| C18 | C17 | C31 | H14 | 178.3° | 180.0° |
| C17 | C16 | C5 | C6 | 3.2° | 0.0° |
| C17 | C16 | C5 | C2 | 177.6° | 180.0° |
| C17 | C16 | C5 | O4 | 177.4° | 179.8° |
| C17 | C16 | C2 | C1 | 2.7° | 0.0° |
| C17 | C16 | C2 | N3 | 177.4° | 179.7° |
| C16 | C17 | C31 | H14 | 1.5° | 0.0° |
| C16 | C17 | C18 | H17 | 2.8° | 0.2° |
| C6 | C5 | C16 | O4 | 179.4° | 179.8° |
| C6 | C5 | C16 | C2 | 179.2° | 180.0° |
| C6 | C5 | O4 | N3 | 179.4° | 179.8° |
| C5 | C6 | H15 | H16 | 119.8° | 120.0° |
| C5 | C16 | C2 | C1 | 179.7° | 180.0° |
| C5 | C16 | C2 | N3 | 0.2° | 0.3° |
| C16 | C5 | O4 | N3 | 0.2° | 0.0° |
| C16 | C5 | C6 | H15 | 150.1° | 150.0° |
| C16 | C5 | C6 | H16 | 90.1° | 30.0° |
| C2 | C16 | C5 | O4 | 0.2° | 0.2° |
| C16 | C2 | C1 | N3 | 179.9° | 179.7° |
| C16 | C2 | N3 | O4 | 0.1° | 0.3° |
| C16 | C2 | C1 | H1 | 179.9° | 89.7° |
| C16 | C2 | C1 | H2 | 60.1° | 30.2° |
| C16 | C2 | C1 | H3 | 59.9° | 150.3° |
| C5 | O4 | N3 | C2 | 0.1° | 0.2° |
| O4 | C5 | C6 | H15 | 29.4° | 30.3° |
| O4 | C5 | C6 | H16 | 90.5° | 150.2° |
| C1 | C2 | N3 | O4 | 179.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| N3 | C2 | C1 | H1 | 0.0° | 90.0° |
| N3 | C2 | C1 | H2 | 120.0° | 150.1° |
| N3 | C2 | C1 | H3 | 120.0° | 30.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C9 | C10 | H5 | 0.3° | 0.0° |
| H5 | C10 | C11 | H6 | 0.3° | 0.0° |
| H7 | C19 | C18 | H17 | 1.1° | 0.1° |
| H8 | C21 | N22 | H18 | 90.6° | 134.8° |
| H9 | C21 | N22 | H18 | 28.8° | 105.3° |
| H10 | C27 | H11 | H12 | 120.0° | 119.9° |
| H13 | C30 | C31 | H14 | 1.9° | 0.1° |
| H19 | C28 | C29 | H21 | 141.2° | 145.0° |
| H19 | C28 | C29 | H22 | 0.4° | 0.1° |
| H20 | C28 | C29 | H21 | 0.4° | 0.0° |
| H20 | C28 | C29 | H22 | 141.2° | 145.1° |
