5QU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | O5 | sing | 1.21Å | 1.41Å | Aromatic |
| N6 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
| O5 | C4 | sing | 1.34Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.52Å | |
| F21 | C20 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | S13 | sing | 1.82Å | 1.79Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.46Å | 1.48Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| S13 | C12 | sing | 1.82Å | 1.76Å | |
| C18 | F22 | sing | 1.35Å | 1.34Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.29Å | |
| C12 | N14 | sing | 1.47Å | 1.34Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.48Å | 1.49Å | |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
| C28 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C26 | N27 | sing | 1.32Å | 1.35Å | Aromatic |
| N14 | H1 | sing | 1.01Å | 1.00Å | |
| N14 | H2 | sing | 1.01Å | 1.00Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| N11 | H18 | sing | 1.01Å | 1.00Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N6 | C2 | 107.6° | 111.6° |
| N6 | O5 | C4 | 109.2° | 111.5° |
| N6 | C2 | C1 | 122.7° | 126.8° |
| N6 | C2 | C3 | 107.4° | 106.4° |
| O5 | C4 | C7 | 125.1° | 126.8° |
| O5 | C4 | C3 | 108.9° | 106.5° |
| C1 | C2 | C3 | 129.9° | 126.8° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C3 | C4 | 106.9° | 104.0° |
| C2 | C3 | C8 | 129.9° | 128.0° |
| C7 | C4 | C3 | 126.0° | 126.7° |
| C4 | C7 | H11 | 109.5° | 109.5° |
| C4 | C7 | H12 | 109.5° | 109.5° |
| C4 | C7 | H13 | 109.5° | 109.5° |
| C4 | C3 | C8 | 123.2° | 128.0° |
| C3 | C8 | C9 | 113.0° | 109.7° |
| C3 | C8 | S13 | 112.5° | 109.6° |
| C3 | C8 | H14 | 108.1° | 109.6° |
| F21 | C20 | C19 | 116.2° | 119.9° |
| F21 | C20 | C15 | 123.7° | 119.9° |
| C8 | C9 | C10 | 112.6° | 109.7° |
| C9 | C8 | S13 | 109.9° | 108.5° |
| C9 | C8 | H14 | 107.9° | 109.8° |
| C8 | C9 | H15 | 108.7° | 109.4° |
| C8 | C9 | H16 | 108.7° | 109.4° |
| C9 | C10 | C15 | 110.8° | 109.2° |
| C9 | C10 | N11 | 115.0° | 110.9° |
| C10 | C9 | H15 | 108.7° | 109.5° |
| C10 | C9 | H16 | 108.7° | 109.5° |
| C9 | C10 | H17 | 105.6° | 109.3° |
| C8 | S13 | C12 | 105.6° | 102.0° |
| S13 | C8 | H14 | 105.2° | 109.6° |
| C19 | C20 | C15 | 120.0° | 120.2° |
| C20 | C19 | C18 | 121.2° | 120.0° |
| C20 | C19 | H5 | 119.4° | 120.0° |
| C20 | C15 | C10 | 123.3° | 119.9° |
| C20 | C15 | C16 | 118.5° | 120.2° |
| C19 | C18 | F22 | 119.7° | 120.0° |
| C19 | C18 | C17 | 119.3° | 119.9° |
| C18 | C19 | H5 | 119.4° | 120.0° |
| C15 | C10 | N11 | 112.4° | 109.2° |
| C10 | C15 | C16 | 118.2° | 119.9° |
| C15 | C10 | H17 | 105.9° | 109.2° |
| C10 | N11 | C12 | 121.6° | 111.7° |
| N11 | C10 | H17 | 106.4° | 109.1° |
| C10 | N11 | H18 | 106.4° | 111.0° |
| C15 | C16 | C17 | 121.9° | 119.9° |
| C15 | C16 | H4 | 119.0° | 120.1° |
| S13 | C12 | N11 | 117.6° | 108.7° |
| S13 | C12 | N14 | 118.2° | 109.6° |
| S13 | C12 | H7 | 97.1° | 109.7° |
| F22 | C18 | C17 | 121.0° | 120.1° |
| C18 | C17 | C16 | 119.1° | 119.8° |
| C18 | C17 | C23 | 121.4° | 120.1° |
| N11 | C12 | N14 | 117.4° | 109.7° |
| N11 | C12 | H7 | 99.8° | 109.6° |
| C12 | N11 | H18 | 106.3° | 111.0° |
| C12 | N14 | H1 | 109.5° | 111.0° |
| C12 | N14 | H2 | 109.5° | 110.9° |
| N14 | C12 | H7 | 99.4° | 109.6° |
| C16 | C17 | C23 | 119.5° | 120.1° |
| C17 | C16 | H4 | 119.1° | 120.0° |
| C17 | C23 | C24 | 120.4° | 120.9° |
| C17 | C23 | C28 | 120.8° | 120.9° |
| C23 | C24 | N25 | 119.3° | 118.9° |
| C24 | C23 | C28 | 118.8° | 118.2° |
| C23 | C24 | H6 | 120.4° | 120.5° |
| C24 | N25 | C26 | 121.0° | 120.9° |
| N25 | C24 | H6 | 120.4° | 120.5° |
| C23 | C28 | N27 | 119.7° | 119.0° |
| C23 | C28 | H21 | 120.2° | 120.6° |
| N25 | C26 | N27 | 120.6° | 122.1° |
| N25 | C26 | H20 | 119.7° | 119.0° |
| C28 | N27 | C26 | 120.6° | 120.9° |
| N27 | C28 | H21 | 120.1° | 120.5° |
| N27 | C26 | H20 | 119.7° | 119.0° |
| H1 | N14 | H2 | 109.5° | 111.1° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N6 | C2 | C1 | 180.0° | 179.8° |
| O5 | N6 | C2 | C3 | 0.1° | 0.5° |
| N6 | O5 | C4 | C7 | 179.9° | 179.7° |
| N6 | O5 | C4 | C3 | 0.1° | 0.3° |
| C2 | N6 | O5 | C4 | 0.0° | 0.5° |
| N6 | C2 | C1 | C3 | 179.8° | 179.6° |
| N6 | C2 | C3 | C4 | 0.2° | 0.3° |
| N6 | C2 | C3 | C8 | 179.8° | 179.8° |
| N6 | C2 | C1 | H8 | 0.0° | 87.7° |
| N6 | C2 | C1 | H9 | 120.0° | 32.3° |
| N6 | C2 | C1 | H10 | 120.0° | 152.3° |
| O5 | C4 | C3 | C2 | 0.1° | 0.0° |
| O5 | C4 | C7 | C3 | 179.9° | 180.0° |
| O5 | C4 | C3 | C8 | 179.8° | 180.0° |
| O5 | C4 | C7 | H11 | 0.0° | 84.8° |
| O5 | C4 | C7 | H12 | 120.0° | 35.1° |
| O5 | C4 | C7 | H13 | 120.0° | 155.2° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C8 | 0.3° | 0.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | C4 | C7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C8 | 179.7° | 179.9° |
| C2 | C3 | C8 | C9 | 61.3° | 176.3° |
| C2 | C3 | C8 | S13 | 63.8° | 64.7° |
| C3 | C2 | C1 | H8 | 179.8° | 92.6° |
| C3 | C2 | C1 | H9 | 59.8° | 147.3° |
| C3 | C2 | C1 | H10 | 60.2° | 27.3° |
| C2 | C3 | C8 | H14 | 179.5° | 55.7° |
| C7 | C4 | C3 | C8 | 0.3° | 0.0° |
| C4 | C7 | H11 | H12 | 120.0° | 119.9° |
| C4 | C7 | H11 | H13 | 120.0° | 120.0° |
| C4 | C7 | H12 | H13 | 120.0° | 120.0° |
| C4 | C3 | C8 | C9 | 119.1° | 3.6° |
| C4 | C3 | C8 | S13 | 115.8° | 115.4° |
| C3 | C4 | C7 | H11 | 179.9° | 95.2° |
| C3 | C4 | C7 | H12 | 60.1° | 144.9° |
| C3 | C4 | C7 | H13 | 59.8° | 24.9° |
| C4 | C3 | C8 | H14 | 0.1° | 124.2° |
| C3 | C8 | C9 | S13 | 126.5° | 119.7° |
| C3 | C8 | C9 | H14 | 119.4° | 120.6° |
| C3 | C8 | C9 | C10 | 179.9° | 58.8° |
| C3 | C8 | S13 | H14 | 117.4° | 120.4° |
| C3 | C8 | S13 | C12 | 139.0° | 68.4° |
| C3 | C8 | C9 | H15 | 59.7° | 61.3° |
| C3 | C8 | C9 | H16 | 59.4° | 178.9° |
| F21 | C20 | C19 | C15 | 179.9° | 179.4° |
| F21 | C20 | C19 | C18 | 180.0° | 179.9° |
| F21 | C20 | C15 | C10 | 0.4° | 0.3° |
| F21 | C20 | C15 | C16 | 179.7° | 179.7° |
| F21 | C20 | C19 | H5 | 0.1° | 0.3° |
| C8 | C9 | C10 | H15 | 120.5° | 120.0° |
| C8 | C9 | C10 | H16 | 120.5° | 120.1° |
| C9 | C8 | S13 | H14 | 115.8° | 119.9° |
| C8 | C9 | C10 | C15 | 74.1° | 169.5° |
| C8 | C9 | C10 | N11 | 54.7° | 70.1° |
| C9 | C8 | S13 | C12 | 12.2° | 51.3° |
| C8 | C9 | H15 | H16 | 118.6° | 119.9° |
| C8 | C9 | C10 | H17 | 171.6° | 50.2° |
| C10 | C9 | C8 | S13 | 53.6° | 60.9° |
| C9 | C10 | C15 | C20 | 72.1° | 113.5° |
| C9 | C10 | C15 | N11 | 130.2° | 121.4° |
| C9 | C10 | C15 | H17 | 114.1° | 119.4° |
| C9 | C10 | N11 | H17 | 116.5° | 120.4° |
| C9 | C10 | C15 | C16 | 107.2° | 66.4° |
| C9 | C10 | N11 | C12 | 1.1° | 72.7° |
| C10 | C9 | C8 | H14 | 60.5° | 179.3° |
| C10 | C9 | H15 | H16 | 118.6° | 119.9° |
| C9 | C10 | N11 | H18 | 120.6° | 162.9° |
| C8 | S13 | C12 | N11 | 36.8° | 52.2° |
| C8 | S13 | C12 | N14 | 172.9° | 172.0° |
| C8 | S13 | C12 | H7 | 68.2° | 67.6° |
| S13 | C8 | C9 | H15 | 66.8° | 179.0° |
| S13 | C8 | C9 | H16 | 174.1° | 59.2° |
| C20 | C19 | C18 | H5 | 180.0° | 179.7° |
| C19 | C20 | C15 | C10 | 179.7° | 179.7° |
| C19 | C20 | C15 | C16 | 0.3° | 0.3° |
| C20 | C19 | C18 | F22 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.5° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C20 | C15 | C10 | C16 | 179.4° | 180.0° |
| C20 | C15 | C10 | N11 | 157.7° | 125.1° |
| C20 | C15 | C16 | C17 | 0.4° | 0.0° |
| C20 | C15 | C16 | H4 | 179.6° | 180.0° |
| C15 | C20 | C19 | H5 | 179.9° | 179.7° |
| C20 | C15 | C10 | H17 | 42.0° | 5.8° |
| C19 | C18 | F22 | C17 | 179.9° | 179.8° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C19 | C18 | C17 | C23 | 179.9° | 179.8° |
| C15 | C10 | N11 | H17 | 115.5° | 119.2° |
| C15 | C10 | N11 | C12 | 126.9° | 166.9° |
| C10 | C15 | C16 | C17 | 179.8° | 180.0° |
| C10 | C15 | C16 | H4 | 0.2° | 0.0° |
| C15 | C10 | C9 | H15 | 165.5° | 49.5° |
| C15 | C10 | C9 | H16 | 46.4° | 70.4° |
| C15 | C10 | N11 | H18 | 111.5° | 42.5° |
| N11 | C10 | C15 | C16 | 22.9° | 55.0° |
| C10 | N11 | C12 | S13 | 44.6° | 64.4° |
| C10 | N11 | C12 | H18 | 121.7° | 124.4° |
| C10 | N11 | C12 | N14 | 164.8° | 175.8° |
| C10 | N11 | C12 | H7 | 58.8° | 55.5° |
| N11 | C10 | C9 | H15 | 65.8° | 169.9° |
| N11 | C10 | C9 | H16 | 175.2° | 50.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C23 | 179.8° | 180.0° |
| C16 | C15 | C10 | H17 | 138.7° | 174.2° |
| S13 | C12 | N11 | N14 | 150.6° | 119.8° |
| S13 | C12 | N11 | H7 | 103.4° | 119.9° |
| S13 | C12 | N14 | H7 | 103.3° | 120.5° |
| S13 | C12 | N14 | H1 | 180.0° | 60.8° |
| S13 | C12 | N14 | H2 | 60.0° | 175.2° |
| C12 | S13 | C8 | H14 | 103.6° | 171.2° |
| S13 | C12 | N11 | H18 | 166.3° | 171.2° |
| F22 | C18 | C17 | C16 | 180.0° | 179.9° |
| F22 | C18 | C17 | C23 | 0.0° | 0.0° |
| F22 | C18 | C19 | H5 | 0.0° | 0.1° |
| C18 | C17 | C16 | C23 | 180.0° | 180.0° |
| C18 | C17 | C23 | C24 | 53.9° | 130.3° |
| C18 | C17 | C23 | C28 | 126.6° | 50.0° |
| C18 | C17 | C16 | H4 | 179.8° | 180.0° |
| C17 | C18 | C19 | H5 | 179.9° | 179.7° |
| N11 | C12 | N14 | H7 | 106.3° | 120.3° |
| N11 | C12 | N14 | H1 | 29.6° | 180.0° |
| N11 | C12 | N14 | H2 | 90.4° | 56.0° |
| C12 | N11 | C10 | H17 | 117.7° | 47.7° |
| C12 | N14 | H1 | H2 | 120.0° | 123.9° |
| N14 | C12 | N11 | H18 | 43.1° | 51.4° |
| C16 | C17 | C23 | C24 | 126.1° | 49.8° |
| C16 | C17 | C23 | C28 | 53.5° | 130.0° |
| C17 | C23 | C24 | C28 | 179.5° | 179.8° |
| C17 | C23 | C24 | N25 | 179.8° | 180.0° |
| C17 | C23 | C28 | N27 | 179.5° | 179.6° |
| C23 | C17 | C16 | H4 | 0.2° | 0.1° |
| C17 | C23 | C24 | H6 | 0.2° | 0.0° |
| C17 | C23 | C28 | H21 | 0.5° | 0.0° |
| C23 | C24 | N25 | H6 | 180.0° | 179.9° |
| C23 | C24 | N25 | C26 | 0.4° | 0.0° |
| C24 | C23 | C28 | N27 | 0.0° | 0.6° |
| C24 | C23 | C28 | H21 | 180.0° | 179.8° |
| N25 | C24 | C23 | C28 | 0.3° | 0.2° |
| C24 | N25 | C26 | N27 | 0.3° | 0.0° |
| C24 | N25 | C26 | H20 | 179.8° | 180.0° |
| C23 | C28 | N27 | H21 | 180.0° | 179.6° |
| C23 | C28 | N27 | C26 | 0.2° | 0.7° |
| C28 | C23 | C24 | H6 | 179.7° | 179.7° |
| N25 | C26 | N27 | C28 | 0.0° | 0.4° |
| N25 | C26 | N27 | H20 | 180.0° | 180.0° |
| C26 | N25 | C24 | H6 | 179.6° | 180.0° |
| C28 | N27 | C26 | H20 | 179.9° | 179.6° |
| C26 | N27 | C28 | H21 | 179.8° | 179.7° |
| H1 | N14 | C12 | H7 | 76.7° | 59.7° |
| H2 | N14 | C12 | H7 | 163.3° | 64.3° |
| H7 | C12 | N11 | H18 | 62.9° | 68.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H14 | C8 | C9 | H15 | 179.0° | 59.2° |
| H14 | C8 | C9 | H16 | 60.0° | 60.6° |
| H15 | C9 | C10 | H17 | 51.2° | 69.8° |
| H16 | C9 | C10 | H17 | 67.9° | 170.3° |
| H17 | C10 | N11 | H18 | 4.0° | 76.7° |
