A1BSW
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 |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.56Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.56Å | 1.56Å | |
| C12 | C13 | sing | 1.56Å | 1.55Å | |
| C13 | C14 | sing | 1.56Å | 1.53Å | |
| N | C14 | sing | 1.51Å | 1.47Å | |
| C14 | C15 | sing | 1.57Å | 1.53Å | |
| C15 | C10 | sing | 1.57Å | 1.53Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.4° | 120.0° |
| O | C1 | C6 | 114.7° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.9° | 119.9° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 119.9° | 120.0° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 121.4° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C1 | C6 | C7 | 120.0° | 120.0° |
| C6 | C7 | C8 | 111.5° | 109.5° |
| C6 | C7 | H9 | 108.9° | 109.5° |
| C6 | C7 | H8 | 109.0° | 109.4° |
| C7 | C8 | O1 | 121.9° | 119.9° |
| C7 | C8 | N | 116.4° | 120.0° |
| C8 | C7 | H9 | 109.0° | 109.4° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| O1 | C8 | N | 121.7° | 120.0° |
| C8 | N | C9 | 128.8° | 126.7° |
| C8 | N | C14 | 123.6° | 126.8° |
| N | C9 | C10 | 103.3° | 105.3° |
| C9 | N | C14 | 107.2° | 106.5° |
| N | C9 | H11 | 111.0° | 110.3° |
| N | C9 | H10 | 111.0° | 110.4° |
| C9 | C10 | C11 | 119.2° | 116.4° |
| C9 | C10 | C12 | 105.1° | 104.0° |
| C9 | C10 | C15 | 99.5° | 100.3° |
| C10 | C9 | H11 | 111.0° | 110.3° |
| C10 | C9 | H10 | 111.0° | 110.3° |
| C10 | C11 | N1 | 116.2° | 120.0° |
| C10 | C11 | O2 | 120.0° | 120.0° |
| C11 | C10 | C12 | 113.9° | 116.4° |
| C11 | C10 | C15 | 116.4° | 116.7° |
| N1 | C11 | O2 | 123.7° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C11 | N1 | H12 | 120.0° | 120.0° |
| C10 | C12 | C13 | 104.3° | 103.5° |
| C12 | C10 | C15 | 100.1° | 100.6° |
| C10 | C12 | H15 | 110.7° | 110.5° |
| C10 | C12 | H14 | 110.7° | 110.5° |
| C12 | C13 | C14 | 102.5° | 104.6° |
| C12 | C13 | H17 | 111.2° | 109.8° |
| C12 | C13 | H16 | 111.2° | 111.0° |
| C13 | C12 | H15 | 110.7° | 110.0° |
| C13 | C12 | H14 | 110.7° | 111.6° |
| C13 | C14 | N | 98.7° | 103.9° |
| C13 | C14 | C15 | 104.3° | 100.7° |
| C14 | C13 | H17 | 111.2° | 110.5° |
| C14 | C13 | H16 | 111.2° | 110.4° |
| C13 | C14 | H | 115.9° | 115.7° |
| N | C14 | C15 | 102.5° | 101.4° |
| N | C14 | H | 117.0° | 116.3° |
| C14 | C15 | C10 | 95.8° | 95.1° |
| C14 | C15 | H19 | 112.8° | 112.2° |
| C14 | C15 | H18 | 112.8° | 112.2° |
| C15 | C14 | H | 116.0° | 116.6° |
| C10 | C15 | H19 | 112.8° | 112.2° |
| C10 | C15 | H18 | 112.8° | 112.3° |
| H13 | N1 | H12 | 120.0° | 119.9° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H17 | C13 | H16 | 109.5° | 110.3° |
| H19 | C15 | H18 | 109.5° | 111.9° |
| H11 | C9 | H10 | 109.5° | 110.2° |
| H15 | C12 | H14 | 109.5° | 110.6° |
| H2 | C | H1 | 109.4° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 26.1° | 0.0° |
| C | O | C1 | C6 | 153.7° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.1° |
| O | C | H1 | H3 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 179.8° | 179.8° |
| O | C1 | C2 | C3 | 176.3° | 180.0° |
| O | C1 | C6 | C5 | 175.6° | 179.7° |
| O | C1 | C6 | C7 | 10.7° | 0.2° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 59.9° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 3.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C2 | C1 | C6 | C5 | 4.2° | 0.1° |
| C2 | C1 | C6 | C7 | 169.5° | 180.0° |
| C1 | C2 | C3 | H5 | 179.2° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.1° | 0.6° |
| C3 | C2 | C1 | C6 | 3.5° | 0.2° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H7 | 179.7° | 179.7° |
| C4 | C3 | C2 | H4 | 179.2° | 179.6° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | C7 | 171.3° | 180.0° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | C6 | C1 | C7 | 173.8° | 180.0° |
| C5 | C6 | C7 | C8 | 95.5° | 95.0° |
| C6 | C5 | C4 | H6 | 179.7° | 180.0° |
| C5 | C6 | C7 | H9 | 144.2° | 25.0° |
| C5 | C6 | C7 | H8 | 24.8° | 145.0° |
| C1 | C6 | C7 | C8 | 91.0° | 85.0° |
| C1 | C6 | C5 | H7 | 177.7° | 180.0° |
| C1 | C6 | C7 | H9 | 29.3° | 155.0° |
| C1 | C6 | C7 | H8 | 148.7° | 35.0° |
| C6 | C1 | C2 | H4 | 176.5° | 180.0° |
| C6 | C7 | C8 | H9 | 120.3° | 120.1° |
| C6 | C7 | C8 | H8 | 120.3° | 120.0° |
| C6 | C7 | C8 | O1 | 31.3° | 0.0° |
| C6 | C7 | C8 | N | 150.0° | 180.0° |
| C7 | C6 | C5 | H7 | 8.7° | 0.0° |
| C6 | C7 | H9 | H8 | 119.1° | 120.0° |
| C7 | C8 | O1 | N | 178.7° | 180.0° |
| C7 | C8 | N | C9 | 2.3° | 0.0° |
| C7 | C8 | N | C14 | 174.8° | 179.6° |
| C8 | C7 | H9 | H8 | 119.1° | 120.0° |
| O1 | C8 | N | C9 | 176.5° | 180.0° |
| O1 | C8 | N | C14 | 4.0° | 0.4° |
| O1 | C8 | C7 | H9 | 151.5° | 120.0° |
| O1 | C8 | C7 | H8 | 89.1° | 120.0° |
| C8 | N | C9 | C14 | 173.4° | 179.7° |
| C8 | N | C9 | C10 | 179.9° | 179.1° |
| C8 | N | C14 | C13 | 106.9° | 109.9° |
| C8 | N | C14 | C15 | 146.2° | 145.9° |
| N | C8 | C7 | H9 | 29.7° | 60.0° |
| N | C8 | C7 | H8 | 89.7° | 60.0° |
| C8 | N | C9 | H11 | 60.9° | 60.1° |
| C8 | N | C9 | H10 | 61.1° | 61.9° |
| C8 | N | C14 | H | 18.1° | 18.4° |
| N | C9 | C10 | H11 | 119.0° | 119.0° |
| N | C9 | C10 | H10 | 119.0° | 119.1° |
| N | C9 | C10 | C11 | 165.7° | 159.1° |
| N | C9 | C10 | C12 | 65.1° | 71.5° |
| C9 | N | C14 | C13 | 79.2° | 69.8° |
| C9 | N | C14 | C15 | 27.7° | 34.4° |
| N | C9 | C10 | C15 | 38.2° | 32.2° |
| N | C9 | H11 | H10 | 122.9° | 122.1° |
| C9 | N | C14 | H | 155.7° | 161.9° |
| C9 | C10 | C11 | C12 | 125.0° | 123.2° |
| C9 | C10 | C11 | C15 | 119.2° | 118.3° |
| C9 | C10 | C11 | N1 | 88.0° | 62.2° |
| C9 | C10 | C11 | O2 | 94.9° | 117.8° |
| C9 | C10 | C12 | C15 | 102.8° | 103.5° |
| C9 | C10 | C12 | C13 | 64.9° | 67.2° |
| C10 | C9 | N | C14 | 6.7° | 1.2° |
| C9 | C10 | C15 | C14 | 53.2° | 50.6° |
| C9 | C10 | C15 | H19 | 64.5° | 167.1° |
| C9 | C10 | C15 | H18 | 170.9° | 65.9° |
| C10 | C9 | H11 | H10 | 122.9° | 122.0° |
| C9 | C10 | C12 | H15 | 54.2° | 50.5° |
| C9 | C10 | C12 | H14 | 175.9° | 173.2° |
| C10 | C11 | N1 | O2 | 177.0° | 180.0° |
| C11 | C10 | C12 | C15 | 124.9° | 127.0° |
| C11 | C10 | C12 | C13 | 162.8° | 163.4° |
| C11 | C10 | C15 | C14 | 177.4° | 177.4° |
| C10 | C11 | N1 | H13 | 177.0° | 0.0° |
| C10 | C11 | N1 | H12 | 3.0° | 179.7° |
| C11 | C10 | C15 | H19 | 64.9° | 66.2° |
| C11 | C10 | C15 | H18 | 59.7° | 60.8° |
| C11 | C10 | C9 | H11 | 75.3° | 40.1° |
| C11 | C10 | C9 | H10 | 46.7° | 81.8° |
| C11 | C10 | C12 | H15 | 78.0° | 79.0° |
| C11 | C10 | C12 | H14 | 43.7° | 43.7° |
| N1 | C11 | C10 | C12 | 37.1° | 61.0° |
| N1 | C11 | C10 | C15 | 152.8° | 179.6° |
| C11 | N1 | H13 | H12 | 180.0° | 179.7° |
| O2 | C11 | C10 | C12 | 140.1° | 119.0° |
| O2 | C11 | C10 | C15 | 24.3° | 0.5° |
| O2 | C11 | N1 | H13 | 0.0° | 180.0° |
| O2 | C11 | N1 | H12 | 180.0° | 0.3° |
| C10 | C12 | C13 | H15 | 119.2° | 118.0° |
| C10 | C12 | C13 | H14 | 119.2° | 118.8° |
| C10 | C12 | C13 | C14 | 5.5° | 1.9° |
| C12 | C10 | C15 | C14 | 54.2° | 55.8° |
| C10 | C12 | C13 | H17 | 113.3° | 120.5° |
| C10 | C12 | C13 | H16 | 124.4° | 117.2° |
| C12 | C10 | C15 | H19 | 171.8° | 60.6° |
| C12 | C10 | C15 | H18 | 63.5° | 172.3° |
| C12 | C10 | C9 | H11 | 53.9° | 169.5° |
| C12 | C10 | C9 | H10 | 175.8° | 47.6° |
| C10 | C12 | H15 | H14 | 122.4° | 122.6° |
| C12 | C13 | C14 | H17 | 118.9° | 118.2° |
| C12 | C13 | C14 | H16 | 118.8° | 119.5° |
| C12 | C13 | C14 | N | 76.2° | 71.5° |
| C12 | C13 | C14 | C15 | 29.3° | 33.2° |
| C13 | C12 | C10 | C15 | 37.9° | 36.3° |
| C12 | C13 | H17 | H16 | 123.2° | 122.7° |
| C12 | C13 | C14 | H | 158.0° | 159.9° |
| C13 | C12 | H15 | H14 | 122.4° | 123.8° |
| C13 | C14 | N | C15 | 106.9° | 104.2° |
| C13 | C14 | N | H | 125.0° | 128.3° |
| C13 | C14 | C15 | H | 128.7° | 126.1° |
| C13 | C14 | C15 | C10 | 52.5° | 54.4° |
| C14 | C13 | H17 | H16 | 123.3° | 122.4° |
| C13 | C14 | C15 | H19 | 170.2° | 62.1° |
| C13 | C14 | C15 | H18 | 65.2° | 171.0° |
| C14 | C13 | C12 | H15 | 124.7° | 119.9° |
| C14 | C13 | C12 | H14 | 113.7° | 116.9° |
| N | C14 | C15 | H | 128.7° | 127.3° |
| N | C14 | C15 | C10 | 50.1° | 52.3° |
| N | C14 | C13 | H17 | 42.7° | 170.4° |
| N | C14 | C13 | H16 | 165.0° | 48.1° |
| N | C14 | C15 | H19 | 67.6° | 168.7° |
| N | C14 | C15 | H18 | 167.8° | 64.3° |
| C14 | N | C9 | H11 | 125.7° | 120.2° |
| C14 | N | C9 | H10 | 112.3° | 117.8° |
| C14 | C15 | C10 | H19 | 117.7° | 116.5° |
| C14 | C15 | C10 | H18 | 117.7° | 116.5° |
| C15 | C14 | C13 | H17 | 148.1° | 84.9° |
| C15 | C14 | C13 | H16 | 89.6° | 152.8° |
| C14 | C15 | H19 | H18 | 126.4° | 127.1° |
| C10 | C15 | H19 | H18 | 126.4° | 127.2° |
| C15 | C10 | C9 | H11 | 157.2° | 86.8° |
| C15 | C10 | C9 | H10 | 80.9° | 151.3° |
| C10 | C15 | C14 | H | 178.8° | 179.5° |
| C15 | C10 | C12 | H15 | 157.1° | 154.0° |
| C15 | C10 | C12 | H14 | 81.3° | 83.3° |
| H6 | C4 | C5 | H7 | 0.3° | 0.0° |
| H6 | C4 | C3 | H5 | 1.1° | 0.3° |
| H17 | C13 | C14 | H | 83.1° | 41.7° |
| H17 | C13 | C12 | H15 | 5.8° | 121.5° |
| H17 | C13 | C12 | H14 | 127.5° | 1.7° |
| H16 | C13 | C14 | H | 39.2° | 80.6° |
| H16 | C13 | C12 | H15 | 116.5° | 0.8° |
| H16 | C13 | C12 | H14 | 5.2° | 124.0° |
| H19 | C15 | C14 | H | 61.1° | 64.0° |
| H18 | C15 | C14 | H | 63.5° | 63.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.8° | 0.2° |
