A1JUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.55Å | 1.50Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C10 | O2 | sing | 1.45Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C9 | sing | 1.54Å | 1.56Å | |
| C13 | C8 | sing | 1.53Å | 1.54Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C1 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.54Å | 1.55Å | |
| C1 | N1 | sing | 1.34Å | 1.35Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | sing | 1.39Å | 1.41Å | |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 103.8° | 102.0° |
| C11 | C10 | O2 | 106.8° | 103.6° |
| C11 | C10 | H7 | 110.1° | 110.6° |
| C11 | C10 | H8 | 110.1° | 110.7° |
| C10 | C11 | H9 | 110.9° | 110.9° |
| C10 | C11 | H10 | 110.9° | 110.9° |
| C11 | C12 | C13 | 117.6° | 113.9° |
| C11 | C12 | C9 | 104.4° | 103.9° |
| C12 | C11 | H9 | 110.9° | 110.9° |
| C12 | C11 | H10 | 110.8° | 110.9° |
| C11 | C12 | H11 | 114.3° | 114.6° |
| C10 | O2 | C9 | 109.2° | 107.1° |
| O2 | C10 | H7 | 110.1° | 110.6° |
| O2 | C10 | H8 | 110.2° | 110.6° |
| C13 | C12 | C9 | 89.7° | 90.0° |
| C12 | C13 | C8 | 90.8° | 90.3° |
| C13 | C12 | H11 | 114.0° | 115.0° |
| C12 | C13 | H12 | 113.9° | 113.0° |
| C12 | C13 | H13 | 113.9° | 113.1° |
| C12 | C9 | O2 | 106.5° | 108.0° |
| C12 | C9 | C1 | 116.1° | 112.7° |
| C12 | C9 | C8 | 89.6° | 89.7° |
| C9 | C12 | H11 | 113.8° | 116.6° |
| C13 | C8 | C9 | 89.8° | 90.1° |
| C13 | C8 | C7 | 113.9° | 111.3° |
| C13 | C8 | H6 | 111.5° | 112.5° |
| C8 | C13 | H12 | 113.9° | 113.3° |
| C8 | C13 | H13 | 113.9° | 113.0° |
| O1 | C1 | C9 | 120.2° | 120.1° |
| O1 | C1 | N1 | 121.5° | 120.1° |
| O2 | C9 | C1 | 109.3° | 113.5° |
| O2 | C9 | C8 | 115.8° | 112.9° |
| C1 | C9 | C8 | 117.9° | 117.4° |
| C9 | C1 | N1 | 118.4° | 119.9° |
| C9 | C8 | C7 | 116.2° | 116.2° |
| C9 | C8 | H6 | 111.4° | 112.9° |
| C1 | N1 | C2 | 126.4° | 124.4° |
| C1 | N1 | H1 | 116.8° | 117.8° |
| C8 | C7 | C2 | 120.5° | 119.6° |
| C8 | C7 | C6 | 120.3° | 119.7° |
| C7 | C8 | H6 | 112.2° | 112.1° |
| N1 | C2 | C7 | 120.4° | 122.6° |
| N1 | C2 | C3 | 119.9° | 118.6° |
| C2 | N1 | H1 | 116.8° | 117.8° |
| C2 | C7 | C6 | 119.2° | 120.7° |
| C7 | C2 | C3 | 119.7° | 118.8° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C7 | C6 | H5 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.4° |
| C2 | C3 | H2 | 120.1° | 119.8° |
| C6 | C5 | C4 | 119.7° | 119.8° |
| C6 | C5 | H4 | 120.1° | 120.1° |
| C5 | C6 | H5 | 119.7° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.2° |
| C4 | C3 | H2 | 120.1° | 119.8° |
| C3 | C4 | H3 | 119.5° | 119.9° |
| C5 | C4 | H3 | 119.5° | 119.9° |
| C4 | C5 | H4 | 120.2° | 120.1° |
| H7 | C10 | H8 | 109.5° | 110.6° |
| H9 | C11 | H10 | 109.5° | 110.9° |
| H12 | C13 | H13 | 109.5° | 112.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H9 | 119.1° | 118.2° |
| C10 | C11 | C12 | H10 | 119.1° | 118.2° |
| C11 | C10 | O2 | H7 | 119.6° | 118.5° |
| C11 | C10 | O2 | H8 | 119.6° | 118.6° |
| C10 | C11 | C12 | C13 | 76.8° | 118.0° |
| C10 | C11 | C12 | C9 | 20.5° | 21.6° |
| C11 | C10 | O2 | C9 | 29.2° | 39.0° |
| C11 | C10 | H7 | H8 | 121.2° | 123.0° |
| C10 | C11 | H9 | H10 | 122.6° | 123.7° |
| C10 | C11 | C12 | H11 | 145.4° | 106.7° |
| C12 | C11 | C10 | O2 | 30.5° | 36.9° |
| C11 | C12 | C13 | C9 | 106.2° | 105.3° |
| C11 | C12 | C13 | H11 | 137.8° | 135.1° |
| C11 | C12 | C9 | H11 | 125.3° | 127.1° |
| C11 | C12 | C13 | C8 | 108.6° | 105.3° |
| C11 | C12 | C9 | O2 | 4.0° | 0.7° |
| C11 | C12 | C9 | C1 | 117.9° | 125.5° |
| C11 | C12 | C9 | C8 | 120.9° | 114.7° |
| C12 | C11 | C10 | H7 | 150.1° | 155.4° |
| C12 | C11 | C10 | H8 | 89.0° | 81.7° |
| C12 | C11 | H9 | H10 | 122.6° | 123.7° |
| C11 | C12 | C13 | H12 | 8.1° | 139.1° |
| C11 | C12 | C13 | H13 | 134.6° | 9.9° |
| C10 | O2 | C9 | C12 | 15.3° | 25.0° |
| C10 | O2 | C9 | C1 | 141.5° | 100.7° |
| C10 | O2 | C9 | C8 | 82.6° | 122.5° |
| O2 | C10 | H7 | H8 | 121.3° | 122.9° |
| O2 | C10 | C11 | H9 | 149.6° | 81.3° |
| O2 | C10 | C11 | H10 | 88.5° | 155.1° |
| C13 | C12 | C9 | H11 | 116.3° | 118.3° |
| C12 | C13 | C8 | H12 | 116.7° | 115.3° |
| C12 | C13 | C8 | H13 | 116.7° | 115.3° |
| C13 | C12 | C9 | O2 | 114.4° | 114.0° |
| C13 | C12 | C9 | C1 | 123.7° | 119.9° |
| C13 | C12 | C9 | C8 | 2.5° | 0.1° |
| C12 | C13 | C8 | C7 | 116.3° | 118.2° |
| C12 | C13 | C8 | H6 | 115.5° | 115.0° |
| C13 | C12 | C11 | H9 | 42.2° | 0.2° |
| C13 | C12 | C11 | H10 | 164.1° | 123.8° |
| C12 | C13 | H12 | H13 | 128.8° | 129.5° |
| C12 | C9 | C1 | O1 | 78.0° | 79.1° |
| C12 | C9 | O2 | C1 | 126.2° | 125.7° |
| C12 | C9 | O2 | C8 | 97.8° | 97.5° |
| C12 | C9 | C1 | C8 | 104.6° | 102.1° |
| C12 | C9 | C1 | N1 | 101.8° | 101.1° |
| C12 | C9 | C8 | C7 | 114.2° | 113.8° |
| C12 | C9 | C8 | H6 | 115.6° | 114.6° |
| C9 | C12 | C11 | H9 | 139.6° | 96.5° |
| C9 | C12 | C11 | H10 | 98.6° | 139.9° |
| C9 | C12 | C13 | H12 | 114.3° | 115.7° |
| C9 | C12 | C13 | H13 | 119.2° | 115.2° |
| C13 | C8 | C9 | O2 | 105.8° | 109.3° |
| C13 | C8 | C9 | C1 | 122.1° | 115.7° |
| C13 | C8 | C9 | C7 | 116.7° | 113.9° |
| C13 | C8 | C9 | H6 | 113.1° | 114.5° |
| C13 | C8 | C7 | H6 | 127.9° | 127.0° |
| C13 | C8 | C7 | C2 | 107.4° | 102.5° |
| C13 | C8 | C7 | C6 | 72.7° | 77.6° |
| C8 | C13 | C12 | H11 | 113.5° | 119.5° |
| C8 | C13 | H12 | H13 | 128.9° | 129.7° |
| O1 | C1 | C9 | O2 | 42.5° | 44.0° |
| O1 | C1 | C9 | N1 | 179.7° | 179.7° |
| O1 | C1 | C9 | C8 | 177.5° | 178.7° |
| O1 | C1 | N1 | C2 | 179.1° | 180.0° |
| O1 | C1 | N1 | H1 | 0.9° | 0.0° |
| O2 | C9 | C1 | C8 | 134.9° | 134.7° |
| O2 | C9 | C1 | N1 | 137.7° | 135.7° |
| O2 | C9 | C8 | C7 | 137.5° | 136.8° |
| O2 | C9 | C8 | H6 | 7.3° | 5.2° |
| C9 | O2 | C10 | H7 | 148.8° | 157.5° |
| C9 | O2 | C10 | H8 | 90.4° | 79.6° |
| O2 | C9 | C12 | H11 | 129.3° | 127.8° |
| C1 | C9 | C8 | C7 | 5.4° | 1.8° |
| C9 | C1 | N1 | C2 | 0.6° | 0.3° |
| C9 | C1 | N1 | H1 | 179.4° | 179.7° |
| C1 | C9 | C8 | H6 | 124.8° | 129.8° |
| C1 | C9 | C12 | H11 | 7.4° | 1.6° |
| C8 | C9 | C1 | N1 | 2.8° | 1.0° |
| C9 | C8 | C7 | H6 | 129.8° | 131.9° |
| C9 | C8 | C7 | C2 | 5.1° | 1.4° |
| C9 | C8 | C7 | C6 | 175.0° | 178.7° |
| C8 | C9 | C12 | H11 | 113.8° | 118.2° |
| C9 | C8 | C13 | H12 | 114.2° | 115.4° |
| C9 | C8 | C13 | H13 | 119.2° | 115.2° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C7 | 1.1° | 0.8° |
| C1 | N1 | C2 | C3 | 176.3° | 179.3° |
| C8 | C7 | C2 | N1 | 1.9° | 0.2° |
| C8 | C7 | C2 | C6 | 180.0° | 179.9° |
| C8 | C7 | C2 | C3 | 179.4° | 179.8° |
| C8 | C7 | C6 | C5 | 179.5° | 179.9° |
| C8 | C7 | C6 | H5 | 0.5° | 0.2° |
| C7 | C8 | C13 | H12 | 127.0° | 2.9° |
| C7 | C8 | C13 | H13 | 0.4° | 126.5° |
| N1 | C2 | C7 | C3 | 177.4° | 179.9° |
| N1 | C2 | C7 | C6 | 178.1° | 179.9° |
| N1 | C2 | C3 | C4 | 177.4° | 179.9° |
| N1 | C2 | C3 | H2 | 2.6° | 0.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.1° |
| C7 | C2 | N1 | H1 | 178.8° | 179.2° |
| C7 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C7 | C6 | H5 | 179.4° | 179.9° |
| C2 | C7 | C8 | H6 | 124.7° | 130.5° |
| C6 | C7 | C2 | C3 | 0.7° | 0.1° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | H4 | 179.8° | 180.0° |
| C6 | C7 | C8 | H6 | 55.2° | 49.4° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | N1 | H1 | 3.8° | 0.7° |
| C2 | C3 | C4 | H3 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 179.0° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.1° | 180.0° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| H2 | C3 | C4 | H3 | 0.9° | 0.0° |
| H3 | C4 | C5 | H4 | 1.0° | 0.0° |
| H4 | C5 | C6 | H5 | 0.2° | 0.0° |
| H6 | C8 | C13 | H12 | 1.3° | 129.6° |
| H6 | C8 | C13 | H13 | 127.8° | 0.3° |
| H7 | C10 | C11 | H9 | 90.8° | 37.3° |
| H7 | C10 | C11 | H10 | 31.0° | 86.4° |
| H8 | C10 | C11 | H9 | 30.0° | 160.2° |
| H8 | C10 | C11 | H10 | 151.9° | 36.5° |
| H9 | C11 | C12 | H11 | 95.5° | 135.1° |
| H10 | C11 | C12 | H11 | 26.4° | 11.5° |
| H11 | C12 | C13 | H12 | 129.7° | 4.0° |
| H11 | C12 | C13 | H13 | 3.2° | 125.2° |
