A1ABW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.50Å | 1.53Å | |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C9 | N1 | sing | 1.45Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | N2 | sing | 1.48Å | 1.46Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | O2 | sing | 1.35Å | 1.35Å | |
| C11 | C14 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C16 | sing | 1.50Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C14 | C13 | sing | 1.50Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.54Å | 1.50Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 113.8° | 112.1° |
| C10 | C9 | N1 | 112.9° | 113.7° |
| C9 | C10 | H10 | 108.4° | 109.0° |
| C9 | C10 | H11 | 108.4° | 108.9° |
| C10 | C9 | H8 | 108.6° | 108.6° |
| C10 | C9 | H9 | 108.6° | 108.6° |
| C10 | C11 | C12 | 114.6° | 115.5° |
| C10 | C11 | C14 | 114.4° | 107.1° |
| C11 | C10 | H10 | 108.3° | 109.0° |
| C11 | C10 | H11 | 108.4° | 108.9° |
| C10 | C11 | H12 | 107.9° | 110.9° |
| O1 | C1 | N1 | 124.0° | 120.0° |
| O1 | C1 | O2 | 125.2° | 120.0° |
| C9 | N1 | C1 | 120.4° | 119.9° |
| C9 | N1 | C16 | 117.4° | 120.1° |
| N1 | C9 | H8 | 108.6° | 108.7° |
| N1 | C9 | H9 | 108.6° | 108.7° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C11 | C12 | N2 | 103.4° | 104.1° |
| C12 | C11 | C14 | 103.8° | 100.2° |
| C12 | C11 | H12 | 107.9° | 111.6° |
| C11 | C12 | H14 | 111.0° | 110.5° |
| C11 | C12 | H13 | 111.0° | 110.5° |
| C12 | N2 | C13 | 113.7° | 110.8° |
| N2 | C12 | H14 | 111.0° | 110.5° |
| N2 | C12 | H13 | 111.0° | 110.5° |
| C12 | N2 | H15 | 123.1° | 124.6° |
| N1 | C1 | O2 | 110.6° | 120.0° |
| C1 | N1 | C16 | 122.2° | 119.9° |
| C1 | O2 | C2 | 118.2° | 117.0° |
| C11 | C14 | C13 | 104.4° | 102.7° |
| C11 | C14 | C15 | 115.0° | 105.9° |
| C14 | C11 | H12 | 107.9° | 110.8° |
| C11 | C14 | H16 | 108.0° | 111.2° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | H6 | 119.9° | 120.0° |
| N1 | C16 | C15 | 113.0° | 107.9° |
| N1 | C16 | H19 | 108.6° | 109.8° |
| N1 | C16 | H20 | 108.6° | 109.8° |
| C4 | C3 | C8 | 119.2° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C7 | C8 | C3 | 120.2° | 120.0° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| O2 | C2 | C3 | 110.5° | 109.5° |
| O2 | C2 | H1 | 109.2° | 109.5° |
| O2 | C2 | H2 | 109.2° | 109.5° |
| N2 | C13 | C14 | 108.9° | 108.9° |
| N2 | C13 | O3 | 125.9° | 125.5° |
| C13 | N2 | H15 | 123.1° | 124.7° |
| C13 | C14 | C15 | 112.7° | 114.7° |
| C14 | C13 | O3 | 125.2° | 125.6° |
| C13 | C14 | H16 | 108.3° | 111.0° |
| C14 | C15 | C16 | 112.0° | 107.0° |
| C14 | C15 | H17 | 108.9° | 110.0° |
| C14 | C15 | H18 | 108.8° | 110.1° |
| C15 | C14 | H16 | 108.1° | 111.0° |
| C8 | C3 | C2 | 120.6° | 120.0° |
| C3 | C8 | H7 | 119.9° | 120.0° |
| C3 | C2 | H1 | 109.2° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.4° |
| C16 | C15 | H17 | 108.8° | 109.9° |
| C16 | C15 | H18 | 108.8° | 110.0° |
| C15 | C16 | H19 | 108.6° | 109.8° |
| C15 | C16 | H20 | 108.6° | 109.8° |
| H10 | C10 | H11 | 109.5° | 108.9° |
| H17 | C15 | H18 | 109.4° | 110.0° |
| H14 | C12 | H13 | 109.5° | 110.6° |
| H19 | C16 | H20 | 109.5° | 109.8° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H8 | C9 | H9 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H10 | 120.6° | 120.7° |
| C9 | C10 | C11 | H11 | 120.6° | 120.6° |
| C10 | C9 | N1 | H8 | 120.5° | 121.0° |
| C10 | C9 | N1 | H9 | 120.5° | 121.0° |
| C9 | C10 | C11 | C12 | 163.0° | 169.8° |
| C10 | C9 | N1 | C1 | 88.0° | 91.3° |
| C9 | C10 | C11 | C14 | 43.2° | 59.1° |
| C10 | C9 | N1 | C16 | 92.6° | 88.4° |
| C9 | C10 | H10 | H11 | 118.0° | 118.7° |
| C9 | C10 | C11 | H12 | 76.8° | 62.0° |
| C10 | C9 | H8 | H9 | 118.4° | 117.9° |
| C11 | C10 | C9 | N1 | 32.1° | 75.6° |
| C10 | C11 | C12 | C14 | 125.5° | 114.7° |
| C10 | C11 | C12 | H12 | 120.2° | 127.9° |
| C10 | C11 | C12 | N2 | 149.1° | 147.3° |
| C10 | C11 | C14 | H12 | 120.0° | 121.1° |
| C10 | C11 | C14 | C13 | 145.5° | 155.7° |
| C10 | C11 | C14 | C15 | 90.4° | 83.8° |
| C11 | C10 | H10 | H11 | 118.0° | 118.7° |
| C10 | C11 | C12 | H14 | 30.1° | 28.6° |
| C10 | C11 | C12 | H13 | 91.9° | 94.1° |
| C10 | C11 | C14 | H16 | 30.4° | 36.9° |
| C11 | C10 | C9 | H8 | 152.7° | 163.3° |
| C11 | C10 | C9 | H9 | 88.4° | 45.5° |
| O1 | C1 | N1 | C9 | 32.5° | 0.3° |
| O1 | C1 | N1 | O2 | 174.8° | 179.9° |
| O1 | C1 | N1 | C16 | 146.9° | 180.0° |
| O1 | C1 | O2 | C2 | 77.7° | 0.1° |
| C9 | N1 | C1 | C16 | 179.4° | 179.7° |
| C9 | N1 | C1 | O2 | 142.3° | 179.7° |
| C9 | N1 | C16 | C15 | 80.0° | 29.0° |
| N1 | C9 | C10 | H10 | 152.7° | 163.7° |
| N1 | C9 | C10 | H11 | 88.5° | 45.0° |
| C9 | N1 | C16 | H19 | 159.5° | 90.6° |
| C9 | N1 | C16 | H20 | 40.5° | 148.6° |
| N1 | C9 | H8 | H9 | 118.4° | 118.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C4 | H3 | 179.6° | 179.7° |
| C5 | C6 | C7 | H6 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C8 | 0.8° | 0.1° |
| C5 | C4 | C3 | C2 | 179.1° | 179.8° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| C11 | C12 | N2 | H14 | 119.0° | 118.7° |
| C11 | C12 | N2 | H13 | 119.0° | 118.6° |
| C12 | C11 | C14 | H12 | 114.3° | 118.0° |
| C11 | C12 | N2 | C13 | 20.2° | 18.8° |
| C12 | C11 | C14 | C13 | 19.9° | 34.7° |
| C12 | C11 | C14 | C15 | 143.9° | 155.3° |
| C12 | C11 | C10 | H10 | 42.4° | 69.5° |
| C12 | C11 | C10 | H11 | 76.4° | 49.2° |
| C11 | C12 | H14 | H13 | 122.8° | 122.7° |
| C12 | C11 | C14 | H16 | 95.2° | 84.1° |
| C11 | C12 | N2 | H15 | 159.8° | 160.7° |
| N2 | C12 | C11 | C14 | 23.6° | 32.5° |
| C12 | N2 | C13 | H15 | 180.0° | 179.6° |
| C12 | N2 | C13 | C14 | 7.5° | 4.5° |
| C12 | N2 | C13 | O3 | 173.3° | 175.6° |
| N2 | C12 | C11 | H12 | 90.7° | 84.9° |
| N2 | C12 | H14 | H13 | 122.8° | 122.6° |
| N1 | C1 | O2 | C2 | 107.5° | 180.0° |
| C1 | N1 | C16 | C15 | 100.6° | 150.8° |
| C1 | N1 | C16 | H19 | 20.0° | 89.7° |
| C1 | N1 | C16 | H20 | 138.9° | 31.2° |
| C1 | N1 | C9 | H8 | 32.6° | 29.7° |
| C1 | N1 | C9 | H9 | 151.5° | 147.6° |
| O2 | C1 | N1 | C16 | 38.3° | 0.0° |
| C1 | O2 | C2 | C3 | 20.3° | 180.0° |
| C1 | O2 | C2 | H1 | 99.9° | 60.0° |
| C1 | O2 | C2 | H2 | 140.5° | 60.1° |
| C11 | C14 | C13 | N2 | 8.5° | 25.5° |
| C11 | C14 | C13 | C15 | 125.5° | 114.4° |
| C11 | C14 | C13 | H16 | 114.9° | 118.9° |
| C11 | C14 | C15 | H16 | 120.8° | 120.7° |
| C11 | C14 | C15 | C16 | 69.8° | 108.0° |
| C11 | C14 | C13 | O3 | 170.6° | 154.6° |
| C14 | C11 | C10 | H10 | 77.4° | 179.8° |
| C14 | C11 | C10 | H11 | 163.9° | 61.5° |
| C11 | C14 | C15 | H17 | 169.8° | 132.7° |
| C11 | C14 | C15 | H18 | 50.6° | 11.4° |
| C14 | C11 | C12 | H14 | 95.4° | 86.1° |
| C14 | C11 | C12 | H13 | 142.6° | 151.2° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.2° | 0.1° |
| C7 | C6 | C5 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| N1 | C16 | C15 | C14 | 51.7° | 54.7° |
| N1 | C16 | C15 | H19 | 120.5° | 119.6° |
| N1 | C16 | C15 | H20 | 120.5° | 119.6° |
| N1 | C16 | C15 | H17 | 172.2° | 174.1° |
| N1 | C16 | C15 | H18 | 68.6° | 64.8° |
| N1 | C16 | H19 | H20 | 118.4° | 120.8° |
| C16 | N1 | C9 | H8 | 146.8° | 150.6° |
| C16 | N1 | C9 | H9 | 27.9° | 32.7° |
| C4 | C3 | C8 | C7 | 0.5° | 0.0° |
| C4 | C3 | C2 | O2 | 83.3° | 90.0° |
| C4 | C3 | C8 | C2 | 178.3° | 179.7° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C4 | C3 | C8 | H7 | 179.5° | 179.9° |
| C4 | C3 | C2 | H1 | 156.5° | 149.9° |
| C4 | C3 | C2 | H2 | 36.8° | 29.9° |
| C7 | C8 | C3 | H7 | 180.0° | 179.9° |
| C7 | C8 | C3 | C2 | 178.8° | 179.7° |
| C8 | C7 | C6 | H5 | 179.4° | 179.9° |
| O2 | C2 | C3 | C8 | 94.9° | 90.3° |
| O2 | C2 | C3 | H1 | 120.2° | 120.1° |
| O2 | C2 | C3 | H2 | 120.2° | 120.0° |
| O2 | C2 | H1 | H2 | 119.5° | 120.0° |
| N2 | C13 | C14 | O3 | 179.2° | 179.9° |
| N2 | C13 | C14 | C15 | 134.0° | 139.8° |
| C13 | N2 | C12 | H14 | 98.8° | 99.9° |
| C13 | N2 | C12 | H13 | 139.2° | 137.4° |
| N2 | C13 | C14 | H16 | 106.4° | 93.4° |
| C13 | C14 | C15 | H16 | 119.7° | 126.8° |
| C13 | C14 | C15 | C16 | 170.7° | 139.5° |
| C13 | C14 | C15 | H17 | 50.3° | 20.2° |
| C13 | C14 | C15 | H18 | 68.9° | 101.1° |
| C13 | C14 | C11 | H12 | 94.5° | 83.3° |
| C14 | C13 | N2 | H15 | 172.5° | 176.0° |
| C14 | C15 | C16 | H17 | 120.4° | 119.3° |
| C14 | C15 | C16 | H18 | 120.4° | 119.5° |
| C15 | C14 | C13 | O3 | 45.1° | 40.3° |
| C14 | C15 | H17 | H18 | 118.8° | 121.3° |
| C15 | C14 | C11 | H12 | 29.6° | 37.3° |
| C14 | C15 | C16 | H19 | 172.3° | 174.3° |
| C14 | C15 | C16 | H20 | 68.8° | 64.9° |
| C8 | C3 | C4 | H3 | 179.2° | 179.8° |
| C3 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C3 | C2 | H1 | 25.2° | 29.8° |
| C8 | C3 | C2 | H2 | 144.9° | 149.7° |
| C2 | C3 | C4 | H3 | 0.9° | 0.1° |
| C2 | C3 | C8 | H7 | 1.2° | 0.2° |
| C3 | C2 | H1 | H2 | 119.5° | 119.9° |
| C16 | C15 | H17 | H18 | 118.8° | 121.2° |
| C16 | C15 | C14 | H16 | 51.0° | 12.7° |
| C15 | C16 | H19 | H20 | 118.3° | 120.8° |
| O3 | C13 | C14 | H16 | 74.4° | 86.5° |
| O3 | C13 | N2 | H15 | 6.6° | 3.9° |
| H3 | C4 | C5 | H4 | 0.4° | 0.2° |
| H4 | C5 | C6 | H5 | 0.3° | 0.1° |
| H5 | C6 | C7 | H6 | 0.6° | 0.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.1° |
| H10 | C10 | C11 | H12 | 162.6° | 58.8° |
| H10 | C10 | C9 | H8 | 86.7° | 42.6° |
| H10 | C10 | C9 | H9 | 32.2° | 75.3° |
| H11 | C10 | C11 | H12 | 43.9° | 177.4° |
| H11 | C10 | C9 | H8 | 32.0° | 76.1° |
| H11 | C10 | C9 | H9 | 151.0° | 166.1° |
| H17 | C15 | C14 | H16 | 69.4° | 106.6° |
| H17 | C15 | C16 | H19 | 67.3° | 66.4° |
| H17 | C15 | C16 | H20 | 51.6° | 54.5° |
| H18 | C15 | C14 | H16 | 171.4° | 132.1° |
| H18 | C15 | C16 | H19 | 51.9° | 54.8° |
| H18 | C15 | C16 | H20 | 170.8° | 175.6° |
| H12 | C11 | C12 | H14 | 150.3° | 156.5° |
| H12 | C11 | C12 | H13 | 28.3° | 33.7° |
| H12 | C11 | C14 | H16 | 150.4° | 157.9° |
| H14 | C12 | N2 | H15 | 81.2° | 80.5° |
| H13 | C12 | N2 | H15 | 40.8° | 42.1° |
