Q9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C9 | sing | 1.38Å | 1.35Å | |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.46Å | 1.46Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C7 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C | sing | 1.54Å | 1.53Å | |
| C8 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | O3 | sing | 1.44Å | 1.42Å | |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C | C2 | sing | 1.54Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| O3 | C2 | sing | 1.44Å | 1.45Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C1 | 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 | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å | |
| O2 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.7° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | H17 | 119.7° | 120.0° |
| C15 | C16 | H18 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | C19 | 118.4° | 120.0° |
| C14 | C15 | H17 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C17 | C16 | H18 | 119.9° | 120.0° |
| C16 | C17 | H19 | 120.2° | 120.0° |
| C14 | C13 | C12 | 114.7° | 109.4° |
| C13 | C14 | C19 | 120.8° | 120.0° |
| C14 | C13 | H15 | 108.1° | 109.5° |
| C14 | C13 | H16 | 108.2° | 109.5° |
| C13 | C12 | C11 | 114.3° | 109.4° |
| C13 | C12 | H13 | 108.2° | 109.5° |
| C13 | C12 | H14 | 108.3° | 109.5° |
| C12 | C13 | H15 | 108.2° | 109.5° |
| C12 | C13 | H16 | 108.1° | 109.5° |
| C14 | C19 | C18 | 120.7° | 120.0° |
| C14 | C19 | H21 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C18 | C17 | H19 | 120.2° | 119.9° |
| C17 | C18 | H20 | 119.9° | 120.0° |
| C19 | C18 | H20 | 119.9° | 120.0° |
| C18 | C19 | H21 | 119.7° | 120.0° |
| C12 | C11 | C10 | 112.9° | 109.4° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C12 | C11 | H12 | 108.6° | 109.5° |
| C11 | C12 | H13 | 108.3° | 109.5° |
| C11 | C12 | H14 | 108.2° | 109.5° |
| C11 | C10 | N4 | 112.0° | 109.5° |
| C11 | C10 | H9 | 108.8° | 109.5° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C10 | C11 | H11 | 108.6° | 109.5° |
| C10 | C11 | H12 | 108.6° | 109.5° |
| C10 | N4 | C9 | 125.5° | 120.1° |
| N4 | C10 | H9 | 108.8° | 109.5° |
| N4 | C10 | H10 | 108.8° | 109.4° |
| C10 | N4 | H23 | 105.3° | 119.9° |
| N4 | C9 | C6 | 124.0° | 120.8° |
| N4 | C9 | N3 | 117.8° | 120.7° |
| C9 | N4 | H23 | 105.3° | 120.0° |
| C5 | N1 | C6 | 103.6° | 109.4° |
| N1 | C5 | N | 114.2° | 110.0° |
| N1 | C5 | H7 | 122.9° | 125.0° |
| N1 | C6 | C9 | 133.0° | 134.7° |
| N1 | C6 | C7 | 110.6° | 107.1° |
| C5 | N | C7 | 105.6° | 107.5° |
| C5 | N | C4 | 127.4° | 126.2° |
| N | C5 | H7 | 122.9° | 125.0° |
| C6 | C9 | N3 | 118.2° | 118.5° |
| C9 | C6 | C7 | 116.4° | 118.2° |
| C9 | N3 | C8 | 118.5° | 121.2° |
| C6 | C7 | N | 105.9° | 106.0° |
| C6 | C7 | N2 | 126.6° | 119.1° |
| N3 | C8 | N2 | 128.9° | 122.5° |
| N3 | C8 | H22 | 115.6° | 118.8° |
| C7 | N | C4 | 127.0° | 126.3° |
| N | C7 | N2 | 127.5° | 134.9° |
| N | C4 | C1 | 114.2° | 110.4° |
| N | C4 | O3 | 108.6° | 110.4° |
| N | C4 | H6 | 109.4° | 110.4° |
| O1 | C1 | C4 | 109.9° | 110.5° |
| O1 | C1 | C | 112.6° | 110.5° |
| O1 | C1 | H2 | 111.9° | 110.5° |
| C1 | O1 | H24 | 109.5° | 114.0° |
| C7 | N2 | C8 | 111.4° | 120.6° |
| C4 | C1 | C | 101.3° | 104.1° |
| C1 | C4 | O3 | 106.1° | 104.8° |
| C4 | C1 | H2 | 110.4° | 110.5° |
| C1 | C4 | H6 | 108.5° | 110.4° |
| C1 | C | C2 | 103.0° | 104.1° |
| C1 | C | O | 112.9° | 110.5° |
| C | C1 | H2 | 110.2° | 110.5° |
| C1 | C | H8 | 109.4° | 110.5° |
| N2 | C8 | H22 | 115.6° | 118.8° |
| C4 | O3 | C2 | 109.8° | 105.2° |
| O3 | C4 | H6 | 110.0° | 110.4° |
| O2 | C3 | C2 | 111.1° | 109.4° |
| O2 | C3 | H4 | 109.1° | 109.4° |
| O2 | C3 | H5 | 109.1° | 109.5° |
| C3 | O2 | H25 | 109.5° | 114.0° |
| C3 | C2 | C | 114.8° | 110.3° |
| C3 | C2 | O3 | 109.3° | 110.4° |
| C3 | C2 | H3 | 108.5° | 110.4° |
| C2 | C3 | H4 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C2 | C | O | 110.9° | 110.5° |
| C | C2 | O3 | 106.5° | 104.8° |
| C | C2 | H3 | 108.3° | 110.4° |
| C2 | C | H8 | 109.4° | 110.5° |
| C | O | H1 | 109.5° | 114.0° |
| O | C | H8 | 110.9° | 110.6° |
| O3 | C2 | H3 | 109.4° | 110.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.2° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H19 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | C19 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 152.4° | 89.8° |
| C15 | C14 | C19 | C18 | 0.2° | 0.4° |
| C15 | C14 | C13 | H15 | 86.8° | 150.2° |
| C15 | C14 | C13 | H16 | 31.6° | 30.2° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C14 | C19 | H21 | 179.8° | 179.8° |
| C16 | C17 | C18 | H19 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.2° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C14 | C13 | C12 | H15 | 120.8° | 120.0° |
| C14 | C13 | C12 | H16 | 120.8° | 120.0° |
| C13 | C14 | C19 | C18 | 179.9° | 179.8° |
| C14 | C13 | C12 | C11 | 68.9° | 180.0° |
| C14 | C13 | C12 | H13 | 51.8° | 60.0° |
| C14 | C13 | C12 | H14 | 170.4° | 60.0° |
| C14 | C13 | H15 | H16 | 117.6° | 120.0° |
| C13 | C14 | C15 | H17 | 0.0° | 0.0° |
| C13 | C14 | C19 | H21 | 0.1° | 0.0° |
| C12 | C13 | C14 | C19 | 27.7° | 90.0° |
| C13 | C12 | C11 | H13 | 120.7° | 120.0° |
| C13 | C12 | C11 | H14 | 120.7° | 120.0° |
| C13 | C12 | C11 | C10 | 171.5° | 180.0° |
| C13 | C12 | C11 | H11 | 68.0° | 60.0° |
| C13 | C12 | C11 | H12 | 51.0° | 60.0° |
| C13 | C12 | H13 | H14 | 117.8° | 120.0° |
| C12 | C13 | H15 | H16 | 117.6° | 120.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.4° |
| C14 | C19 | C18 | H21 | 180.0° | 179.8° |
| C19 | C14 | C13 | H15 | 93.1° | 30.0° |
| C19 | C14 | C13 | H16 | 148.5° | 150.0° |
| C19 | C14 | C15 | H17 | 179.9° | 179.8° |
| C14 | C19 | C18 | H20 | 179.8° | 179.7° |
| C17 | C18 | C19 | H20 | 180.0° | 179.8° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H21 | 179.8° | 179.8° |
| C19 | C18 | C17 | H19 | 180.0° | 179.8° |
| C12 | C11 | C10 | H11 | 120.5° | 120.0° |
| C12 | C11 | C10 | H12 | 120.5° | 120.0° |
| C12 | C11 | C10 | N4 | 177.7° | 180.0° |
| C12 | C11 | C10 | H9 | 57.3° | 60.0° |
| C12 | C11 | C10 | H10 | 62.0° | 60.0° |
| C12 | C11 | H11 | H12 | 118.5° | 120.0° |
| C11 | C12 | H13 | H14 | 117.8° | 120.0° |
| C11 | C12 | C13 | H15 | 170.3° | 60.0° |
| C11 | C12 | C13 | H16 | 51.8° | 60.0° |
| C11 | C10 | N4 | H9 | 120.4° | 120.1° |
| C11 | C10 | N4 | H10 | 120.4° | 120.0° |
| C11 | C10 | N4 | C9 | 98.9° | 180.0° |
| C11 | C10 | H9 | H10 | 118.9° | 120.0° |
| C10 | C11 | H11 | H12 | 118.4° | 120.0° |
| C10 | C11 | C12 | H13 | 50.8° | 60.0° |
| C10 | C11 | C12 | H14 | 67.8° | 60.0° |
| C11 | C10 | N4 | H23 | 139.0° | 0.1° |
| C10 | N4 | C9 | H23 | 122.1° | 180.0° |
| C10 | N4 | C9 | C6 | 0.4° | 180.0° |
| C10 | N4 | C9 | N3 | 177.9° | 0.4° |
| N4 | C10 | H9 | H10 | 118.8° | 119.9° |
| N4 | C10 | C11 | H11 | 61.9° | 60.0° |
| N4 | C10 | C11 | H12 | 57.1° | 60.0° |
| N4 | C9 | C6 | N1 | 2.7° | 0.2° |
| N4 | C9 | C6 | N3 | 178.3° | 179.6° |
| N4 | C9 | C6 | C7 | 177.3° | 180.0° |
| N4 | C9 | N3 | C8 | 177.9° | 179.9° |
| C9 | N4 | C10 | H9 | 21.5° | 59.9° |
| C9 | N4 | C10 | H10 | 140.7° | 60.0° |
| N1 | C5 | N | H7 | 180.0° | 179.7° |
| C5 | N1 | C6 | C9 | 179.5° | 179.9° |
| C5 | N1 | C6 | C7 | 0.5° | 0.4° |
| N1 | C5 | N | C7 | 0.6° | 0.2° |
| N1 | C5 | N | C4 | 177.6° | 179.8° |
| C6 | N1 | C5 | N | 0.1° | 0.4° |
| N1 | C6 | C9 | C7 | 180.0° | 179.8° |
| N1 | C6 | C9 | N3 | 179.0° | 179.9° |
| N1 | C6 | C7 | N | 0.8° | 0.2° |
| N1 | C6 | C7 | N2 | 179.0° | 180.0° |
| C6 | N1 | C5 | H7 | 179.9° | 179.9° |
| C5 | N | C7 | C6 | 0.8° | 0.0° |
| C5 | N | C7 | C4 | 178.2° | 180.0° |
| C5 | N | C7 | N2 | 179.0° | 179.7° |
| C5 | N | C4 | C1 | 50.9° | 95.0° |
| C5 | N | C4 | O3 | 67.3° | 20.4° |
| C5 | N | C4 | H6 | 172.7° | 142.7° |
| C6 | C9 | N3 | C8 | 0.5° | 0.4° |
| C9 | C6 | C7 | N | 179.2° | 180.0° |
| C9 | C6 | C7 | N2 | 1.0° | 0.2° |
| C6 | C9 | N4 | H23 | 122.6° | 0.0° |
| N3 | C9 | C6 | C7 | 1.0° | 0.4° |
| C9 | N3 | C8 | N2 | 0.3° | 0.3° |
| C9 | N3 | C8 | H22 | 179.7° | 179.9° |
| N3 | C9 | N4 | H23 | 55.7° | 179.6° |
| C6 | C7 | N | N2 | 179.8° | 179.7° |
| C6 | C7 | N | C4 | 177.3° | 180.0° |
| C6 | C7 | N2 | C8 | 0.3° | 0.0° |
| N3 | C8 | N2 | C7 | 0.4° | 0.1° |
| N3 | C8 | N2 | H22 | 180.0° | 179.9° |
| C7 | N | C4 | C1 | 131.3° | 85.0° |
| N | C7 | N2 | C8 | 179.9° | 179.7° |
| C7 | N | C4 | O3 | 110.5° | 159.6° |
| C7 | N | C4 | H6 | 9.5° | 37.3° |
| C7 | N | C5 | H7 | 179.4° | 180.0° |
| N | C4 | C1 | O1 | 86.2° | 98.5° |
| C4 | N | C7 | N2 | 2.8° | 0.3° |
| N | C4 | C1 | O3 | 119.5° | 118.8° |
| N | C4 | C1 | H6 | 122.3° | 122.3° |
| N | C4 | C1 | C | 154.6° | 142.8° |
| N | C4 | O3 | H6 | 119.6° | 122.3° |
| N | C4 | O3 | C2 | 145.6° | 159.3° |
| N | C4 | C1 | H2 | 37.8° | 24.1° |
| C4 | N | C5 | H7 | 2.4° | 0.0° |
| O1 | C1 | C4 | C | 119.3° | 118.7° |
| O1 | C1 | C4 | H2 | 123.9° | 122.6° |
| O1 | C1 | C | H2 | 125.7° | 122.7° |
| O1 | C1 | C4 | O3 | 154.3° | 142.6° |
| O1 | C1 | C | C2 | 151.1° | 118.6° |
| O1 | C1 | C | O | 31.4° | 0.0° |
| O1 | C1 | C4 | H6 | 36.1° | 23.8° |
| O1 | C1 | C | H8 | 92.7° | 122.7° |
| C7 | N2 | C8 | H22 | 179.7° | 179.9° |
| C4 | C1 | C | H2 | 116.9° | 118.7° |
| C1 | C4 | O3 | H6 | 117.2° | 118.8° |
| C4 | C1 | C | C2 | 33.7° | 0.0° |
| C4 | C1 | C | O | 86.0° | 118.7° |
| C1 | C4 | O3 | C2 | 22.4° | 40.5° |
| C4 | C1 | C | H8 | 150.0° | 118.6° |
| C4 | C1 | O1 | H24 | 180.0° | 180.0° |
| C | C1 | C4 | O3 | 35.0° | 24.0° |
| C1 | C | C2 | C3 | 99.3° | 142.9° |
| C1 | C | C2 | O | 121.1° | 118.6° |
| C1 | C | C2 | H8 | 116.3° | 118.6° |
| C1 | C | O | H8 | 123.2° | 122.7° |
| C1 | C | C2 | O3 | 21.8° | 24.0° |
| C1 | C | O | H1 | 180.0° | 180.0° |
| C1 | C | C2 | H3 | 139.3° | 94.8° |
| C | C1 | C4 | H6 | 83.2° | 94.9° |
| C | C1 | O1 | H24 | 67.8° | 65.3° |
| C4 | O3 | C2 | C3 | 124.7° | 159.4° |
| C4 | O3 | C2 | C | 0.1° | 40.5° |
| O3 | C4 | C1 | H2 | 81.8° | 94.7° |
| C4 | O3 | C2 | H3 | 116.7° | 78.3° |
| O2 | C3 | C2 | H4 | 120.2° | 120.0° |
| O2 | C3 | C2 | H5 | 120.2° | 120.0° |
| O2 | C3 | C2 | C | 179.0° | 176.6° |
| O2 | C3 | C2 | O3 | 61.4° | 68.0° |
| O2 | C3 | C2 | H3 | 57.8° | 54.3° |
| O2 | C3 | H4 | H5 | 119.3° | 120.0° |
| C3 | C2 | C | O3 | 121.1° | 118.9° |
| C3 | C2 | C | H3 | 121.4° | 122.3° |
| C3 | C2 | C | O | 139.6° | 98.5° |
| C3 | C2 | O3 | H3 | 118.7° | 122.3° |
| C2 | C3 | H4 | H5 | 119.3° | 120.1° |
| C3 | C2 | C | H8 | 16.9° | 24.3° |
| C2 | C3 | O2 | H25 | 180.0° | 180.0° |
| C2 | C | O | H8 | 121.8° | 122.7° |
| C | C2 | O3 | H3 | 116.8° | 118.9° |
| C2 | C | O | H1 | 65.0° | 65.4° |
| C2 | C | C1 | H2 | 83.2° | 118.7° |
| C | C2 | C3 | H4 | 60.7° | 56.6° |
| C | C2 | C3 | H5 | 58.8° | 63.4° |
| O | C | C2 | O3 | 99.3° | 142.6° |
| O | C | C1 | H2 | 157.1° | 122.7° |
| O | C | C2 | H3 | 18.3° | 23.8° |
| O3 | C2 | C3 | H4 | 58.8° | 172.0° |
| O3 | C2 | C3 | H5 | 178.3° | 52.0° |
| C2 | O3 | C4 | H6 | 94.8° | 78.3° |
| O3 | C2 | C | H8 | 138.0° | 94.6° |
| H1 | O | C | H8 | 56.8° | 57.3° |
| H2 | C1 | C4 | H6 | 160.0° | 146.5° |
| H2 | C1 | C | H8 | 33.0° | 0.0° |
| H2 | C1 | O1 | H24 | 57.0° | 57.4° |
| H3 | C2 | C3 | H4 | 178.0° | 65.7° |
| H3 | C2 | C3 | H5 | 62.4° | 174.2° |
| H3 | C2 | C | H8 | 104.4° | 146.5° |
| H4 | C3 | O2 | H25 | 59.8° | 60.0° |
| H5 | C3 | O2 | H25 | 59.8° | 60.0° |
| H9 | C10 | C11 | H11 | 177.7° | 60.0° |
| H9 | C10 | C11 | H12 | 63.2° | 180.0° |
| H9 | C10 | N4 | H23 | 100.6° | 120.0° |
| H10 | C10 | C11 | H11 | 58.5° | 180.0° |
| H10 | C10 | C11 | H12 | 177.5° | 60.0° |
| H10 | C10 | N4 | H23 | 18.6° | 120.1° |
| H11 | C11 | C12 | H13 | 171.3° | 180.0° |
| H11 | C11 | C12 | H14 | 52.7° | 60.0° |
| H12 | C11 | C12 | H13 | 69.7° | 60.0° |
| H12 | C11 | C12 | H14 | 171.7° | 180.0° |
| H13 | C12 | C13 | H15 | 69.0° | 180.0° |
| H13 | C12 | C13 | H16 | 172.6° | 60.0° |
| H14 | C12 | C13 | H15 | 49.6° | 60.0° |
| H14 | C12 | C13 | H16 | 68.9° | 180.0° |
| H17 | C15 | C16 | H18 | 0.0° | 0.0° |
| H18 | C16 | C17 | H19 | 0.0° | 0.1° |
| H19 | C17 | C18 | H20 | 0.0° | 0.0° |
| H20 | C18 | C19 | H21 | 0.2° | 0.0° |
