A5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.44Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C11 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N | sing | 1.47Å | 1.47Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| N | C12 | sing | 1.35Å | 1.34Å | |
| O1 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | C16 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | sing | 1.54Å | 1.54Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.8° | 117.0° |
| O | C | H21 | 109.5° | 109.5° |
| O | C | H22 | 109.5° | 109.5° |
| O | C | H23 | 109.5° | 109.5° |
| O | C1 | C2 | 121.9° | 120.1° |
| O | C1 | C6 | 117.0° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C1 | C2 | H20 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H19 | 119.9° | 120.0° |
| C3 | C2 | H20 | 120.1° | 120.0° |
| C1 | C6 | C7 | 120.0° | 120.0° |
| C1 | C6 | C5 | 117.5° | 119.9° |
| C6 | C7 | C8 | 115.8° | 109.4° |
| C6 | C7 | C11 | 115.0° | 109.5° |
| C7 | C6 | C5 | 122.5° | 120.0° |
| C6 | C7 | H16 | 105.7° | 109.4° |
| C8 | C7 | C11 | 108.1° | 109.6° |
| C7 | C8 | C9 | 112.1° | 109.3° |
| C7 | C8 | H14 | 108.8° | 109.5° |
| C7 | C8 | H15 | 108.8° | 109.6° |
| C8 | C7 | H16 | 105.6° | 109.4° |
| C7 | C11 | C10 | 112.1° | 109.3° |
| C7 | C11 | H8 | 108.8° | 109.5° |
| C7 | C11 | H9 | 108.8° | 109.5° |
| C11 | C7 | H16 | 105.6° | 109.5° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H17 | 120.1° | 119.9° |
| C4 | C3 | H19 | 119.9° | 120.0° |
| C6 | C5 | C4 | 121.6° | 120.1° |
| C6 | C5 | H18 | 119.2° | 120.0° |
| C8 | C9 | N | 110.7° | 108.8° |
| C8 | C9 | H12 | 109.1° | 109.5° |
| C8 | C9 | H13 | 109.1° | 109.7° |
| C9 | C8 | H14 | 108.8° | 109.5° |
| C9 | C8 | H15 | 108.8° | 109.5° |
| C11 | C10 | N | 110.1° | 108.8° |
| C10 | C11 | H8 | 108.8° | 109.5° |
| C10 | C11 | H9 | 108.8° | 109.5° |
| C11 | C10 | H10 | 109.3° | 109.6° |
| C11 | C10 | H11 | 109.3° | 109.6° |
| C5 | C4 | H17 | 120.0° | 120.0° |
| C4 | C5 | H18 | 119.2° | 119.9° |
| C9 | N | C10 | 112.3° | 118.7° |
| C9 | N | C12 | 122.2° | 120.6° |
| N | C9 | H12 | 109.2° | 109.6° |
| N | C9 | H13 | 109.2° | 109.6° |
| C10 | N | C12 | 125.5° | 120.6° |
| N | C10 | H10 | 109.3° | 109.6° |
| N | C10 | H11 | 109.3° | 109.6° |
| N | C12 | O1 | 119.8° | 120.0° |
| N | C12 | C13 | 120.1° | 120.0° |
| O1 | C12 | C13 | 120.1° | 120.0° |
| C12 | C13 | C14 | 117.7° | 113.6° |
| C12 | C13 | C16 | 119.4° | 113.6° |
| C12 | C13 | H5 | 110.4° | 112.9° |
| C14 | C13 | C16 | 87.9° | 87.1° |
| C13 | C14 | C15 | 87.9° | 87.1° |
| C14 | C13 | H5 | 109.8° | 113.6° |
| C13 | C14 | H6 | 114.6° | 113.6° |
| C13 | C14 | H7 | 114.6° | 113.6° |
| C13 | C16 | C15 | 87.8° | 87.1° |
| C13 | C16 | H1 | 114.6° | 113.6° |
| C13 | C16 | H2 | 114.6° | 113.7° |
| C16 | C13 | H5 | 109.8° | 113.6° |
| C14 | C15 | C16 | 88.0° | 87.1° |
| C14 | C15 | H3 | 114.6° | 113.6° |
| C14 | C15 | H4 | 114.6° | 113.7° |
| C15 | C14 | H6 | 114.6° | 113.6° |
| C15 | C14 | H7 | 114.6° | 113.6° |
| C15 | C16 | H1 | 114.6° | 113.6° |
| C15 | C16 | H2 | 114.6° | 113.6° |
| C16 | C15 | H3 | 114.5° | 113.6° |
| C16 | C15 | H4 | 114.5° | 113.6° |
| H1 | C16 | H2 | 109.5° | 112.9° |
| H3 | C15 | H4 | 109.5° | 112.8° |
| H6 | C14 | H7 | 109.4° | 112.9° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.7° |
| H12 | C9 | H13 | 109.5° | 109.6° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 6.6° | 0.0° |
| C | O | C1 | C6 | 172.5° | 179.7° |
| O | C | H21 | H22 | 120.0° | 120.0° |
| O | C | H21 | H23 | 120.0° | 120.0° |
| O | C | H22 | H23 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.1° | 179.7° |
| O | C1 | C2 | C3 | 179.7° | 180.0° |
| O | C1 | C6 | C7 | 0.3° | 0.0° |
| O | C1 | C6 | C5 | 179.2° | 180.0° |
| O | C1 | C2 | H20 | 0.4° | 0.3° |
| C1 | O | C | H21 | 180.0° | 60.0° |
| C1 | O | C | H22 | 60.0° | 60.0° |
| C1 | O | C | H23 | 60.0° | 180.0° |
| C1 | C2 | C3 | H20 | 180.0° | 179.7° |
| C2 | C1 | C6 | C7 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C1 | C2 | C3 | H19 | 179.6° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H19 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H17 | 179.9° | 179.9° |
| C1 | C6 | C7 | C5 | 179.5° | 180.0° |
| C1 | C6 | C7 | C8 | 126.6° | 120.0° |
| C1 | C6 | C7 | C11 | 106.0° | 119.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C7 | H16 | 10.1° | 0.1° |
| C1 | C6 | C5 | H18 | 179.6° | 179.9° |
| C6 | C1 | C2 | H20 | 179.5° | 180.0° |
| C6 | C7 | C8 | C11 | 130.7° | 120.0° |
| C6 | C7 | C8 | H16 | 116.6° | 119.9° |
| C6 | C7 | C11 | H16 | 116.1° | 120.0° |
| C6 | C7 | C8 | C9 | 76.8° | 178.6° |
| C6 | C7 | C11 | C10 | 76.6° | 178.6° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | C7 | C11 | H8 | 43.8° | 58.7° |
| C6 | C7 | C11 | H9 | 163.0° | 61.4° |
| C6 | C7 | C8 | H14 | 162.8° | 61.5° |
| C6 | C7 | C8 | H15 | 43.6° | 58.6° |
| C7 | C6 | C5 | H18 | 0.0° | 0.1° |
| C8 | C7 | C11 | H16 | 112.7° | 120.0° |
| C8 | C7 | C6 | C5 | 52.9° | 60.1° |
| C7 | C8 | C9 | H14 | 120.4° | 119.9° |
| C7 | C8 | C9 | H15 | 120.4° | 120.0° |
| C8 | C7 | C11 | C10 | 54.6° | 61.4° |
| C7 | C8 | C9 | N | 56.1° | 54.6° |
| C8 | C7 | C11 | H8 | 175.0° | 178.7° |
| C8 | C7 | C11 | H9 | 65.8° | 58.6° |
| C7 | C8 | C9 | H12 | 176.3° | 65.2° |
| C7 | C8 | C9 | H13 | 64.1° | 174.5° |
| C7 | C8 | H14 | H15 | 118.8° | 120.1° |
| C11 | C7 | C6 | C5 | 74.5° | 60.0° |
| C11 | C7 | C8 | C9 | 53.9° | 61.4° |
| C7 | C11 | C10 | H8 | 120.4° | 119.9° |
| C7 | C11 | C10 | H9 | 120.4° | 120.0° |
| C7 | C11 | C10 | N | 57.2° | 54.6° |
| C7 | C11 | H8 | H9 | 118.8° | 120.1° |
| C7 | C11 | C10 | H10 | 62.9° | 174.4° |
| C7 | C11 | C10 | H11 | 177.3° | 65.2° |
| C11 | C7 | C8 | H14 | 66.5° | 58.6° |
| C11 | C7 | C8 | H15 | 174.3° | 178.6° |
| C3 | C4 | C5 | C6 | 0.6° | 0.4° |
| C3 | C4 | C5 | H17 | 180.0° | 179.6° |
| C3 | C4 | C5 | H18 | 179.5° | 179.8° |
| C4 | C3 | C2 | H20 | 179.6° | 179.7° |
| C6 | C5 | C4 | H18 | 180.0° | 179.9° |
| C5 | C6 | C7 | H16 | 169.4° | 180.0° |
| C6 | C5 | C4 | H17 | 179.4° | 180.0° |
| C8 | C9 | N | H12 | 120.2° | 119.7° |
| C8 | C9 | N | H13 | 120.2° | 119.9° |
| C8 | C9 | N | C10 | 57.9° | 53.6° |
| C8 | C9 | N | C12 | 123.6° | 126.4° |
| C8 | C9 | H12 | H13 | 119.4° | 120.4° |
| C9 | C8 | H14 | H15 | 118.8° | 120.1° |
| C9 | C8 | C7 | H16 | 166.6° | 58.7° |
| C11 | C10 | N | C9 | 58.2° | 53.6° |
| C11 | C10 | N | H10 | 120.1° | 119.8° |
| C11 | C10 | N | H11 | 120.1° | 119.8° |
| C11 | C10 | N | C12 | 123.2° | 126.3° |
| C10 | C11 | H8 | H9 | 118.8° | 120.1° |
| C11 | C10 | H10 | H11 | 119.7° | 120.4° |
| C10 | C11 | C7 | H16 | 167.3° | 58.6° |
| C5 | C4 | C3 | H19 | 179.9° | 179.7° |
| C9 | N | C10 | C12 | 178.5° | 179.9° |
| C9 | N | C12 | O1 | 12.8° | 180.0° |
| C9 | N | C12 | C13 | 165.9° | 0.1° |
| C9 | N | C10 | H10 | 61.9° | 173.4° |
| C9 | N | C10 | H11 | 178.3° | 66.2° |
| N | C9 | H12 | H13 | 119.5° | 120.3° |
| N | C9 | C8 | H14 | 64.3° | 65.3° |
| N | C9 | C8 | H15 | 176.5° | 174.6° |
| C10 | N | C12 | O1 | 168.8° | 0.0° |
| C10 | N | C12 | C13 | 12.5° | 180.0° |
| N | C10 | C11 | H8 | 177.6° | 174.6° |
| N | C10 | C11 | H9 | 63.2° | 65.3° |
| N | C10 | H10 | H11 | 119.7° | 120.3° |
| C10 | N | C9 | H12 | 178.0° | 66.2° |
| C10 | N | C9 | H13 | 62.3° | 173.5° |
| N | C12 | O1 | C13 | 178.7° | 180.0° |
| N | C12 | C13 | C14 | 173.5° | 180.0° |
| N | C12 | C13 | C16 | 69.2° | 82.5° |
| N | C12 | C13 | H5 | 59.4° | 48.8° |
| C12 | N | C10 | H10 | 116.7° | 6.6° |
| C12 | N | C10 | H11 | 3.2° | 113.8° |
| C12 | N | C9 | H12 | 3.4° | 113.9° |
| C12 | N | C9 | H13 | 116.3° | 6.4° |
| O1 | C12 | C13 | C14 | 5.2° | 0.0° |
| O1 | C12 | C13 | C16 | 109.6° | 97.5° |
| O1 | C12 | C13 | H5 | 121.9° | 131.2° |
| C12 | C13 | C14 | C16 | 122.4° | 114.6° |
| C12 | C13 | C14 | H5 | 127.4° | 130.9° |
| C12 | C13 | C16 | H5 | 128.8° | 130.9° |
| C12 | C13 | C14 | C15 | 144.1° | 140.0° |
| C12 | C13 | C16 | C15 | 142.6° | 140.0° |
| C12 | C13 | C16 | H1 | 26.5° | 105.4° |
| C12 | C13 | C16 | H2 | 101.2° | 25.4° |
| C12 | C13 | C14 | H6 | 99.8° | 25.4° |
| C12 | C13 | C14 | H7 | 27.9° | 105.5° |
| C14 | C13 | C16 | H5 | 110.3° | 114.5° |
| C13 | C14 | C15 | H6 | 116.2° | 114.5° |
| C13 | C14 | C15 | H7 | 116.1° | 114.5° |
| C14 | C13 | C16 | C15 | 21.7° | 25.4° |
| C14 | C13 | C16 | H1 | 94.4° | 140.0° |
| C14 | C13 | C16 | H2 | 137.9° | 89.1° |
| C13 | C14 | C15 | H3 | 94.4° | 140.0° |
| C13 | C14 | C15 | H4 | 137.9° | 89.2° |
| C13 | C14 | H6 | H7 | 130.3° | 131.2° |
| C13 | C16 | C15 | H1 | 116.1° | 114.5° |
| C13 | C16 | C15 | H2 | 116.1° | 114.6° |
| C13 | C16 | H1 | H2 | 130.3° | 131.3° |
| C13 | C16 | C15 | H3 | 94.4° | 140.0° |
| C13 | C16 | C15 | H4 | 137.9° | 89.2° |
| C16 | C13 | C14 | H6 | 137.9° | 89.1° |
| C16 | C13 | C14 | H7 | 94.4° | 140.0° |
| C14 | C15 | C16 | H3 | 116.2° | 114.6° |
| C14 | C15 | C16 | H4 | 116.2° | 114.6° |
| C14 | C15 | C16 | H1 | 94.4° | 139.9° |
| C14 | C15 | C16 | H2 | 137.8° | 89.2° |
| C14 | C15 | H3 | H4 | 130.2° | 131.2° |
| C15 | C14 | C13 | H5 | 88.5° | 89.2° |
| C15 | C14 | H6 | H7 | 130.3° | 131.3° |
| C15 | C16 | H1 | H2 | 130.3° | 131.2° |
| C16 | C15 | H3 | H4 | 130.2° | 131.2° |
| C15 | C16 | C13 | H5 | 88.6° | 89.1° |
| C16 | C15 | C14 | H6 | 137.9° | 89.1° |
| C16 | C15 | C14 | H7 | 94.4° | 140.0° |
| H1 | C16 | C15 | H3 | 149.4° | 105.5° |
| H1 | C16 | C15 | H4 | 21.8° | 25.3° |
| H1 | C16 | C13 | H5 | 155.3° | 25.5° |
| H2 | C16 | C15 | H3 | 21.7° | 25.4° |
| H2 | C16 | C15 | H4 | 106.0° | 156.2° |
| H2 | C16 | C13 | H5 | 27.6° | 156.3° |
| H3 | C15 | C14 | H6 | 21.8° | 25.5° |
| H3 | C15 | C14 | H7 | 149.4° | 105.4° |
| H4 | C15 | C14 | H6 | 105.9° | 156.3° |
| H4 | C15 | C14 | H7 | 21.8° | 25.4° |
| H5 | C13 | C14 | H6 | 27.6° | 156.3° |
| H5 | C13 | C14 | H7 | 155.3° | 25.4° |
| H8 | C11 | C10 | H10 | 57.5° | 65.7° |
| H8 | C11 | C10 | H11 | 62.3° | 54.8° |
| H8 | C11 | C7 | H16 | 72.3° | 61.3° |
| H9 | C11 | C10 | H10 | 176.7° | 54.4° |
| H9 | C11 | C10 | H11 | 56.9° | 174.9° |
| H9 | C11 | C7 | H16 | 46.9° | 178.6° |
| H12 | C9 | C8 | H14 | 55.9° | 174.9° |
| H12 | C9 | C8 | H15 | 63.3° | 54.8° |
| H13 | C9 | C8 | H14 | 175.5° | 54.6° |
| H13 | C9 | C8 | H15 | 56.3° | 65.5° |
| H14 | C8 | C7 | H16 | 46.2° | 178.6° |
| H15 | C8 | C7 | H16 | 73.0° | 61.3° |
| H17 | C4 | C5 | H18 | 0.6° | 0.2° |
| H17 | C4 | C3 | H19 | 0.2° | 0.1° |
| H19 | C3 | C2 | H20 | 0.4° | 0.3° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
