A1BS9
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 | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.55Å | 1.54Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | C15 | sing | 1.54Å | 1.50Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | C12 | sing | 1.55Å | 1.54Å | |
| N | C16 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.5° |
| O | C1 | C2 | 124.7° | 120.1° |
| O | C1 | C6 | 114.7° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C1 | C2 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H7 | 119.8° | 119.9° |
| C3 | C2 | H6 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.1° |
| C3 | C4 | H8 | 120.3° | 119.9° |
| C4 | C3 | H7 | 119.8° | 120.0° |
| C4 | C5 | CL | 117.5° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C5 | C4 | H8 | 120.3° | 120.0° |
| CL | C5 | C6 | 120.6° | 120.0° |
| C5 | C6 | C1 | 117.7° | 119.9° |
| C5 | C6 | C7 | 122.5° | 120.0° |
| C1 | C6 | C7 | 119.8° | 120.1° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C6 | C7 | H9 | 108.9° | 109.4° |
| C6 | C7 | H10 | 108.9° | 109.5° |
| C7 | C8 | O1 | 120.3° | 120.0° |
| C7 | C8 | N | 118.9° | 120.0° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| C8 | C7 | H10 | 108.9° | 109.5° |
| O1 | C8 | N | 120.7° | 120.0° |
| C8 | N | C9 | 119.2° | 125.6° |
| C8 | N | C16 | 128.1° | 125.6° |
| N | C9 | C10 | 103.8° | 104.7° |
| C9 | N | C16 | 112.7° | 108.7° |
| N | C9 | H12 | 110.9° | 110.4° |
| N | C9 | H11 | 110.9° | 110.5° |
| C9 | C10 | C11 | 112.0° | 111.0° |
| C9 | C10 | C12 | 105.5° | 102.1° |
| C9 | C10 | H | 107.4° | 110.9° |
| C10 | C9 | H12 | 110.8° | 110.4° |
| C10 | C9 | H11 | 110.9° | 110.4° |
| C10 | C11 | N1 | 116.7° | 120.0° |
| C10 | C11 | O2 | 120.4° | 120.0° |
| C11 | C10 | C12 | 116.9° | 110.9° |
| C11 | C10 | H | 107.4° | 110.8° |
| N1 | C11 | O2 | 122.9° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 112.8° | 108.5° |
| C10 | C12 | C16 | 104.3° | 103.2° |
| C12 | C10 | H | 107.2° | 110.9° |
| C10 | C12 | H1 | 111.2° | 113.1° |
| C12 | C13 | C14 | 106.5° | 102.9° |
| C13 | C12 | C16 | 105.8° | 104.2° |
| C12 | C13 | H16 | 110.2° | 110.7° |
| C12 | C13 | H15 | 110.2° | 110.9° |
| C13 | C12 | H1 | 111.2° | 113.1° |
| C13 | C14 | C15 | 106.1° | 104.2° |
| C14 | C13 | H16 | 110.2° | 110.8° |
| C14 | C13 | H15 | 110.2° | 110.7° |
| C13 | C14 | H18 | 110.3° | 110.5° |
| C13 | C14 | H17 | 110.3° | 110.5° |
| C14 | C15 | C16 | 104.4° | 106.7° |
| C14 | C15 | H19 | 110.7° | 110.0° |
| C14 | C15 | H20 | 110.7° | 110.1° |
| C15 | C14 | H18 | 110.3° | 110.5° |
| C15 | C14 | H17 | 110.3° | 110.5° |
| C15 | C16 | C12 | 105.6° | 106.5° |
| C15 | C16 | N | 115.1° | 109.3° |
| C16 | C15 | H19 | 110.7° | 110.0° |
| C16 | C15 | H20 | 110.7° | 110.0° |
| C15 | C16 | H2 | 110.1° | 110.9° |
| C12 | C16 | N | 104.6° | 107.3° |
| C16 | C12 | H1 | 111.2° | 114.0° |
| C12 | C16 | H2 | 110.0° | 111.0° |
| N | C16 | H2 | 111.0° | 111.7° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H16 | C13 | H15 | 109.5° | 110.7° |
| H19 | C15 | H20 | 109.4° | 110.0° |
| H12 | C9 | H11 | 109.5° | 110.4° |
| H18 | C14 | H17 | 109.4° | 110.6° |
| H4 | C | H3 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H3 | C | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.8° | 0.0° |
| C | O | C1 | C6 | 178.0° | 179.8° |
| O | C | H4 | H3 | 120.0° | 120.0° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H3 | H5 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.1° | 179.8° |
| O | C1 | C2 | C3 | 179.3° | 180.0° |
| O | C1 | C6 | C5 | 176.6° | 179.7° |
| O | C1 | C6 | C7 | 6.1° | 0.3° |
| C1 | O | C | H4 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| C1 | O | C | H5 | 60.0° | 60.0° |
| O | C1 | C2 | H6 | 0.7° | 0.3° |
| C1 | C2 | C3 | H6 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 2.1° | 0.5° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | C7 | 174.7° | 180.0° |
| C1 | C2 | C3 | H7 | 177.9° | 180.0° |
| C2 | C3 | C4 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.9° | 0.6° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | H8 | 179.0° | 179.8° |
| C3 | C4 | C5 | H8 | 180.0° | 179.6° |
| C3 | C4 | C5 | CL | 174.4° | 179.8° |
| C3 | C4 | C5 | C6 | 2.0° | 0.3° |
| C4 | C3 | C2 | H6 | 178.0° | 179.7° |
| C4 | C5 | CL | C6 | 176.5° | 179.9° |
| C4 | C5 | C6 | C1 | 3.8° | 0.0° |
| C4 | C5 | C6 | C7 | 173.4° | 180.0° |
| C5 | C4 | C3 | H7 | 179.1° | 180.0° |
| CL | C5 | C6 | C1 | 172.6° | 180.0° |
| CL | C5 | C6 | C7 | 10.3° | 0.0° |
| CL | C5 | C4 | H8 | 5.6° | 0.1° |
| C5 | C6 | C1 | C7 | 177.3° | 180.0° |
| C5 | C6 | C7 | C8 | 100.3° | 90.0° |
| C6 | C5 | C4 | H8 | 178.0° | 179.9° |
| C5 | C6 | C7 | H9 | 20.0° | 150.0° |
| C5 | C6 | C7 | H10 | 139.3° | 30.0° |
| C1 | C6 | C7 | C8 | 82.5° | 90.0° |
| C1 | C6 | C7 | H9 | 157.1° | 30.0° |
| C1 | C6 | C7 | H10 | 37.8° | 150.0° |
| C6 | C1 | C2 | H6 | 179.8° | 180.0° |
| C6 | C7 | C8 | H9 | 120.3° | 119.9° |
| C6 | C7 | C8 | H10 | 120.4° | 120.0° |
| C6 | C7 | C8 | O1 | 18.1° | 0.0° |
| C6 | C7 | C8 | N | 164.9° | 180.0° |
| C6 | C7 | H9 | H10 | 118.9° | 120.0° |
| C7 | C8 | O1 | N | 177.0° | 180.0° |
| C7 | C8 | N | C9 | 173.8° | 0.0° |
| C7 | C8 | N | C16 | 8.6° | 180.0° |
| C8 | C7 | H9 | H10 | 118.9° | 120.0° |
| O1 | C8 | N | C9 | 3.3° | 180.0° |
| O1 | C8 | N | C16 | 174.4° | 0.0° |
| O1 | C8 | C7 | H9 | 102.3° | 120.0° |
| O1 | C8 | C7 | H10 | 138.4° | 120.0° |
| C8 | N | C9 | C16 | 178.0° | 180.0° |
| C8 | N | C9 | C10 | 168.0° | 154.1° |
| C8 | N | C16 | C15 | 71.8° | 69.0° |
| C8 | N | C16 | C12 | 172.9° | 175.9° |
| N | C8 | C7 | H9 | 74.8° | 60.0° |
| N | C8 | C7 | H10 | 44.5° | 60.0° |
| C8 | N | C9 | H12 | 72.9° | 87.0° |
| C8 | N | C9 | H11 | 48.9° | 35.3° |
| C8 | N | C16 | H2 | 54.2° | 54.2° |
| N | C9 | C10 | H12 | 119.1° | 118.8° |
| N | C9 | C10 | H11 | 119.1° | 118.9° |
| N | C9 | C10 | C11 | 155.3° | 81.3° |
| N | C9 | C10 | C12 | 27.1° | 36.9° |
| C9 | N | C16 | C15 | 110.5° | 111.0° |
| C9 | N | C16 | C12 | 4.9° | 4.1° |
| N | C9 | C10 | H | 87.0° | 155.1° |
| N | C9 | H12 | H11 | 122.6° | 122.4° |
| C9 | N | C16 | H2 | 123.5° | 125.9° |
| C9 | C10 | C11 | C12 | 121.8° | 112.7° |
| C9 | C10 | C11 | H | 117.7° | 123.7° |
| C9 | C10 | C11 | N1 | 68.9° | 64.4° |
| C9 | C10 | C11 | O2 | 110.1° | 115.6° |
| C9 | C10 | C12 | H | 114.2° | 118.2° |
| C9 | C10 | C12 | C13 | 144.7° | 76.5° |
| C9 | C10 | C12 | C16 | 30.4° | 33.7° |
| C10 | C9 | N | C16 | 14.0° | 25.9° |
| C10 | C9 | H12 | H11 | 122.6° | 122.3° |
| C9 | C10 | C12 | H1 | 89.5° | 157.3° |
| C10 | C11 | N1 | O2 | 179.0° | 180.0° |
| C11 | C10 | C12 | H | 120.6° | 123.6° |
| C11 | C10 | C12 | C13 | 90.1° | 165.3° |
| C11 | C10 | C12 | C16 | 155.6° | 84.6° |
| C10 | C11 | N1 | H14 | 179.0° | 0.0° |
| C10 | C11 | N1 | H13 | 1.0° | 179.8° |
| C11 | C10 | C9 | H12 | 36.2° | 159.9° |
| C11 | C10 | C9 | H11 | 85.5° | 37.6° |
| C11 | C10 | C12 | H1 | 35.7° | 39.0° |
| N1 | C11 | C10 | C12 | 52.9° | 177.1° |
| C11 | N1 | H14 | H13 | 180.0° | 179.8° |
| N1 | C11 | C10 | H | 173.4° | 59.3° |
| O2 | C11 | C10 | C12 | 128.0° | 2.9° |
| O2 | C11 | N1 | H14 | 0.0° | 180.0° |
| O2 | C11 | N1 | H13 | 180.0° | 0.2° |
| O2 | C11 | C10 | H | 7.6° | 120.7° |
| C10 | C12 | C13 | C16 | 113.5° | 109.4° |
| C10 | C12 | C13 | H1 | 125.7° | 126.3° |
| C10 | C12 | C13 | C14 | 115.0° | 147.0° |
| C10 | C12 | C16 | C15 | 100.4° | 136.1° |
| C10 | C12 | C16 | H1 | 119.9° | 123.0° |
| C10 | C12 | C16 | N | 21.5° | 19.2° |
| C10 | C12 | C13 | H16 | 125.5° | 94.6° |
| C10 | C12 | C13 | H15 | 4.5° | 28.6° |
| C12 | C10 | C9 | H12 | 92.0° | 81.9° |
| C12 | C10 | C9 | H11 | 146.2° | 155.8° |
| C10 | C12 | C16 | H2 | 140.8° | 103.0° |
| C12 | C13 | C14 | H16 | 119.5° | 118.4° |
| C12 | C13 | C14 | H15 | 119.5° | 118.5° |
| C12 | C13 | C14 | C15 | 22.0° | 38.0° |
| C13 | C12 | C16 | C15 | 18.9° | 22.9° |
| C13 | C12 | C16 | H1 | 120.8° | 123.7° |
| C13 | C12 | C16 | N | 140.7° | 94.1° |
| C13 | C12 | C10 | H | 30.6° | 41.7° |
| C12 | C13 | H16 | H15 | 121.4° | 123.3° |
| C13 | C12 | C16 | H2 | 99.9° | 143.7° |
| C12 | C13 | C14 | H18 | 97.5° | 80.7° |
| C12 | C13 | C14 | H17 | 141.5° | 156.7° |
| C13 | C14 | C15 | H18 | 119.5° | 118.6° |
| C13 | C14 | C15 | H17 | 119.5° | 118.7° |
| C13 | C14 | C15 | C16 | 33.7° | 24.0° |
| C14 | C13 | C12 | C16 | 1.6° | 37.5° |
| C14 | C13 | H16 | H15 | 121.4° | 123.1° |
| C13 | C14 | C15 | H19 | 152.9° | 95.3° |
| C13 | C14 | C15 | H20 | 85.5° | 143.4° |
| C14 | C13 | C12 | H1 | 119.2° | 86.8° |
| C13 | C14 | H18 | H17 | 121.6° | 122.6° |
| C14 | C15 | C16 | H19 | 119.2° | 119.3° |
| C14 | C15 | C16 | H20 | 119.2° | 119.4° |
| C14 | C15 | C16 | C12 | 32.6° | 0.7° |
| C14 | C15 | C16 | N | 147.4° | 116.3° |
| C15 | C14 | C13 | H16 | 141.5° | 156.4° |
| C15 | C14 | C13 | H15 | 97.6° | 80.5° |
| C14 | C15 | H19 | H20 | 122.3° | 121.4° |
| C14 | C15 | C16 | H2 | 86.1° | 120.1° |
| C15 | C14 | H18 | H17 | 121.6° | 122.7° |
| C15 | C16 | C12 | N | 121.9° | 117.0° |
| C15 | C16 | C12 | H2 | 118.8° | 120.8° |
| C15 | C16 | N | H2 | 126.0° | 123.1° |
| C16 | C15 | H19 | H20 | 122.3° | 121.3° |
| C15 | C16 | C12 | H1 | 139.7° | 100.8° |
| C16 | C15 | C14 | H18 | 85.8° | 94.6° |
| C16 | C15 | C14 | H17 | 153.2° | 142.7° |
| C12 | C16 | N | H2 | 118.6° | 121.8° |
| C16 | C12 | C10 | H | 83.8° | 151.8° |
| C16 | C12 | C13 | H16 | 121.1° | 155.9° |
| C16 | C12 | C13 | H15 | 118.0° | 80.9° |
| C12 | C16 | C15 | H19 | 151.8° | 118.6° |
| C12 | C16 | C15 | H20 | 86.6° | 120.1° |
| N | C16 | C15 | H19 | 93.4° | 3.0° |
| N | C16 | C15 | H20 | 28.2° | 124.3° |
| C16 | N | C9 | H12 | 105.1° | 93.0° |
| C16 | N | C9 | H11 | 133.1° | 144.7° |
| N | C16 | C12 | H1 | 98.4° | 142.2° |
| H8 | C4 | C3 | H7 | 1.0° | 0.3° |
| H | C10 | C9 | H12 | 154.0° | 36.3° |
| H | C10 | C9 | H11 | 32.2° | 86.0° |
| H | C10 | C12 | H1 | 156.3° | 84.6° |
| H16 | C13 | C12 | H1 | 0.3° | 31.7° |
| H16 | C13 | C14 | H18 | 22.0° | 37.7° |
| H16 | C13 | C14 | H17 | 99.0° | 84.9° |
| H15 | C13 | C12 | H1 | 121.2° | 154.9° |
| H15 | C13 | C14 | H18 | 142.9° | 160.8° |
| H15 | C13 | C14 | H17 | 21.9° | 38.2° |
| H19 | C15 | C16 | H2 | 33.1° | 120.6° |
| H19 | C15 | C14 | H18 | 33.4° | 146.1° |
| H19 | C15 | C14 | H17 | 87.6° | 23.4° |
| H20 | C15 | C16 | H2 | 154.7° | 0.7° |
| H20 | C15 | C14 | H18 | 155.0° | 24.7° |
| H20 | C15 | C14 | H17 | 33.9° | 98.0° |
| H1 | C12 | C16 | H2 | 20.9° | 20.0° |
| H4 | C | H3 | H5 | 120.0° | 120.0° |
| H7 | C3 | C2 | H6 | 2.0° | 0.3° |
