A1JSZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.52Å | 1.49Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | C11 | sing | 1.41Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C11 | doub | 1.36Å | 1.36Å | |
| C5 | N4 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.50Å | 1.50Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.46Å | 1.46Å | |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.23Å | |
| N4 | C2 | sing | 1.47Å | 1.48Å | |
| N4 | C22 | sing | 1.47Å | 1.46Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.50Å | 1.54Å | |
| C12 | C22 | sing | 1.55Å | 1.58Å | |
| C12 | O13 | sing | 1.43Å | 1.41Å | |
| C22 | O23 | sing | 1.43Å | 1.39Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 113.5° | 109.8° |
| C8 | C7 | C6 | 112.9° | 110.1° |
| C7 | C8 | H5 | 108.5° | 109.4° |
| C7 | C8 | H6 | 108.5° | 109.4° |
| C8 | C7 | H7 | 108.6° | 109.4° |
| C8 | C7 | H8 | 108.6° | 109.4° |
| C8 | C9 | O10 | 121.1° | 121.0° |
| C8 | C9 | C11 | 117.1° | 118.1° |
| C9 | C8 | H5 | 108.5° | 109.4° |
| C9 | C8 | H6 | 108.5° | 109.4° |
| C7 | C6 | C5 | 111.3° | 108.0° |
| C6 | C7 | H7 | 108.6° | 109.4° |
| C6 | C7 | H8 | 108.6° | 109.3° |
| C7 | C6 | H13 | 109.0° | 109.7° |
| C7 | C6 | H14 | 109.0° | 109.8° |
| C6 | C5 | C11 | 122.3° | 121.4° |
| C6 | C5 | N4 | 125.4° | 125.7° |
| C5 | C6 | H13 | 109.0° | 109.7° |
| C5 | C6 | H14 | 109.0° | 109.8° |
| O10 | C9 | C11 | 121.8° | 120.9° |
| C9 | C11 | C5 | 122.2° | 123.3° |
| C9 | C11 | C12 | 127.9° | 127.7° |
| C3 | C2 | N4 | 112.3° | 109.5° |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C3 | C2 | H1 | 106.1° | 109.4° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C17 | C18 | C19 | 120.4° | 121.8° |
| C18 | C17 | C16 | 119.2° | 117.0° |
| C18 | C17 | H12 | 120.4° | 121.5° |
| C17 | C18 | H15 | 119.8° | 119.1° |
| C18 | C19 | C20 | 120.5° | 121.8° |
| C19 | C18 | H15 | 119.8° | 119.1° |
| C18 | C19 | H16 | 119.7° | 119.1° |
| C17 | C16 | C14 | 129.5° | 128.5° |
| C17 | C16 | C21 | 119.7° | 120.7° |
| C16 | C17 | H12 | 120.4° | 121.5° |
| C11 | C5 | N4 | 112.3° | 112.8° |
| C5 | C11 | C12 | 109.9° | 109.0° |
| C5 | N4 | C2 | 127.4° | 124.7° |
| C5 | N4 | C22 | 111.4° | 110.5° |
| C11 | C12 | C14 | 113.0° | 110.1° |
| C11 | C12 | C22 | 102.2° | 103.5° |
| C11 | C12 | O13 | 112.8° | 112.3° |
| C19 | C20 | C21 | 118.8° | 117.3° |
| C20 | C19 | H16 | 119.7° | 119.1° |
| C19 | C20 | H17 | 120.6° | 121.3° |
| C14 | C16 | C21 | 110.8° | 110.8° |
| C16 | C14 | O15 | 126.9° | 125.9° |
| C16 | C14 | C12 | 109.1° | 108.2° |
| C16 | C21 | C20 | 121.3° | 121.3° |
| C16 | C21 | C22 | 110.6° | 109.8° |
| O15 | C14 | C12 | 124.1° | 125.9° |
| C2 | N4 | C22 | 121.2° | 124.8° |
| N4 | C2 | C1 | 112.6° | 109.5° |
| N4 | C2 | H1 | 106.5° | 109.5° |
| N4 | C22 | C21 | 111.3° | 110.4° |
| N4 | C22 | C12 | 103.5° | 104.2° |
| N4 | C22 | O23 | 111.4° | 111.7° |
| C14 | C12 | C22 | 104.0° | 105.2° |
| C14 | C12 | O13 | 111.1° | 112.2° |
| C20 | C21 | C22 | 128.1° | 128.9° |
| C21 | C20 | H17 | 120.6° | 121.4° |
| C1 | C2 | H1 | 106.1° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C21 | C22 | C12 | 104.5° | 106.0° |
| C21 | C22 | O23 | 113.0° | 112.3° |
| C22 | C12 | O13 | 113.1° | 112.9° |
| C12 | C22 | O23 | 112.5° | 111.8° |
| C12 | O13 | H18 | 109.5° | 114.0° |
| C22 | O23 | H19 | 109.5° | 114.1° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.4° |
| H5 | C8 | H6 | 109.4° | 109.3° |
| H7 | C7 | H8 | 109.5° | 109.3° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H5 | 120.6° | 120.1° |
| C7 | C8 | C9 | H6 | 120.6° | 120.1° |
| C8 | C7 | C6 | H7 | 120.5° | 120.2° |
| C8 | C7 | C6 | H8 | 120.5° | 120.2° |
| C8 | C7 | C6 | C5 | 49.8° | 56.4° |
| C7 | C8 | C9 | O10 | 157.9° | 149.6° |
| C7 | C8 | C9 | C11 | 21.8° | 30.5° |
| C7 | C8 | H5 | H6 | 118.2° | 119.8° |
| C8 | C7 | H7 | H8 | 118.4° | 119.7° |
| C8 | C7 | C6 | H13 | 70.4° | 175.9° |
| C8 | C7 | C6 | H14 | 170.1° | 63.3° |
| C9 | C8 | C7 | C6 | 49.0° | 58.9° |
| C8 | C9 | O10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C11 | C5 | 3.9° | 0.6° |
| C8 | C9 | C11 | C12 | 176.5° | 179.3° |
| C9 | C8 | H5 | H6 | 118.1° | 119.9° |
| C9 | C8 | C7 | H7 | 169.5° | 61.3° |
| C9 | C8 | C7 | H8 | 71.5° | 179.0° |
| C7 | C6 | C5 | H13 | 120.3° | 119.6° |
| C7 | C6 | C5 | H14 | 120.3° | 119.7° |
| C7 | C6 | C5 | C11 | 25.0° | 27.3° |
| C7 | C6 | C5 | N4 | 157.0° | 152.4° |
| C6 | C7 | C8 | H5 | 169.6° | 61.2° |
| C6 | C7 | C8 | H6 | 71.6° | 179.0° |
| C6 | C7 | H7 | H8 | 118.4° | 119.7° |
| C7 | C6 | H13 | H14 | 119.2° | 120.7° |
| C6 | C5 | C11 | C9 | 2.1° | 0.9° |
| C6 | C5 | C11 | N4 | 178.3° | 179.7° |
| C6 | C5 | C11 | C12 | 178.2° | 179.2° |
| C6 | C5 | N4 | C2 | 2.8° | 1.0° |
| C6 | C5 | N4 | C22 | 175.5° | 178.9° |
| C5 | C6 | C7 | H7 | 170.4° | 63.8° |
| C5 | C6 | C7 | H8 | 70.7° | 176.6° |
| C5 | C6 | H13 | H14 | 119.2° | 120.8° |
| O10 | C9 | C11 | C5 | 176.5° | 179.4° |
| O10 | C9 | C11 | C12 | 3.1° | 0.7° |
| O10 | C9 | C8 | H5 | 37.2° | 90.3° |
| O10 | C9 | C8 | H6 | 81.5° | 29.5° |
| C9 | C11 | C5 | C12 | 179.7° | 179.9° |
| C9 | C11 | C5 | N4 | 176.2° | 179.4° |
| C9 | C11 | C12 | C14 | 61.0° | 68.1° |
| C9 | C11 | C12 | C22 | 172.1° | 179.8° |
| C9 | C11 | C12 | O13 | 66.1° | 57.7° |
| C11 | C9 | C8 | H5 | 142.4° | 89.6° |
| C11 | C9 | C8 | H6 | 98.8° | 150.6° |
| C3 | C2 | N4 | C5 | 70.5° | 66.5° |
| C3 | C2 | N4 | C1 | 128.5° | 120.1° |
| C3 | C2 | N4 | H1 | 115.7° | 120.0° |
| C3 | C2 | N4 | C22 | 107.8° | 113.5° |
| C3 | C2 | C1 | H1 | 115.6° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H4 | 120.0° | 119.9° |
| C3 | C2 | C1 | H9 | 180.0° | 60.0° |
| C3 | C2 | C1 | H10 | 60.0° | 179.9° |
| C3 | C2 | C1 | H11 | 60.0° | 59.9° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | C14 | 178.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.0° | 0.1° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | H17 | 179.9° | 180.0° |
| C17 | C16 | C14 | C21 | 178.9° | 179.9° |
| C17 | C16 | C14 | O15 | 7.2° | 0.1° |
| C17 | C16 | C14 | C12 | 172.3° | 179.8° |
| C17 | C16 | C21 | C20 | 0.0° | 0.2° |
| C17 | C16 | C21 | C22 | 179.0° | 179.8° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C11 | C5 | N4 | C2 | 178.9° | 179.3° |
| C11 | C5 | N4 | C22 | 2.7° | 0.8° |
| C5 | C11 | C12 | C14 | 118.6° | 111.9° |
| C5 | C11 | C12 | C22 | 7.5° | 0.1° |
| C5 | C11 | C12 | O13 | 114.3° | 122.2° |
| C11 | C5 | C6 | H13 | 95.3° | 146.9° |
| C11 | C5 | C6 | H14 | 145.2° | 92.4° |
| N4 | C5 | C11 | C12 | 3.5° | 0.5° |
| C5 | N4 | C2 | C22 | 178.2° | 179.9° |
| C5 | N4 | C2 | C1 | 58.0° | 53.6° |
| C5 | N4 | C22 | C21 | 104.6° | 112.7° |
| C5 | N4 | C22 | C12 | 7.2° | 0.7° |
| C5 | N4 | C22 | O23 | 128.4° | 121.6° |
| C5 | N4 | C2 | H1 | 173.9° | 173.5° |
| N4 | C5 | C6 | H13 | 82.7° | 32.8° |
| N4 | C5 | C6 | H14 | 36.7° | 87.9° |
| C11 | C12 | C14 | C16 | 100.0° | 111.5° |
| C11 | C12 | C14 | O15 | 79.5° | 68.6° |
| C11 | C12 | C22 | N4 | 8.5° | 0.4° |
| C11 | C12 | C14 | C22 | 110.0° | 110.9° |
| C11 | C12 | C14 | O13 | 128.0° | 125.9° |
| C11 | C12 | C22 | C21 | 108.2° | 116.1° |
| C11 | C12 | C22 | O13 | 121.6° | 121.8° |
| C11 | C12 | C22 | O23 | 128.9° | 121.1° |
| C11 | C12 | O13 | H18 | 109.8° | 61.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.1° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 178.8° | 179.8° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C16 | C14 | O15 | C12 | 179.5° | 179.9° |
| C14 | C16 | C21 | C20 | 179.1° | 179.9° |
| C14 | C16 | C21 | C22 | 0.0° | 0.2° |
| C16 | C14 | C12 | C22 | 10.0° | 0.5° |
| C16 | C14 | C12 | O13 | 132.0° | 122.6° |
| C14 | C16 | C17 | H12 | 1.2° | 0.0° |
| C21 | C16 | C14 | O15 | 173.8° | 179.8° |
| C16 | C21 | C22 | N4 | 117.3° | 111.8° |
| C21 | C16 | C14 | C12 | 6.6° | 0.2° |
| C16 | C21 | C20 | C22 | 178.9° | 179.9° |
| C16 | C21 | C22 | C12 | 6.3° | 0.5° |
| C16 | C21 | C22 | O23 | 116.4° | 122.9° |
| C21 | C16 | C17 | H12 | 180.0° | 179.9° |
| C16 | C21 | C20 | H17 | 179.9° | 179.9° |
| O15 | C14 | C12 | C22 | 170.4° | 179.5° |
| O15 | C14 | C12 | O13 | 48.5° | 57.3° |
| N4 | C2 | C1 | H1 | 116.1° | 120.0° |
| C2 | N4 | C22 | C21 | 73.9° | 67.2° |
| C2 | N4 | C22 | C12 | 174.3° | 179.4° |
| C2 | N4 | C22 | O23 | 53.1° | 58.5° |
| N4 | C2 | C3 | H2 | 180.0° | 174.1° |
| N4 | C2 | C3 | H3 | 60.0° | 65.9° |
| N4 | C2 | C3 | H4 | 60.0° | 54.1° |
| N4 | C2 | C1 | H9 | 51.8° | 60.1° |
| N4 | C2 | C1 | H10 | 171.8° | 60.0° |
| N4 | C2 | C1 | H11 | 68.3° | 180.0° |
| N4 | C22 | C12 | C14 | 126.2° | 115.9° |
| N4 | C22 | C21 | C20 | 61.7° | 68.2° |
| C22 | N4 | C2 | C1 | 123.7° | 126.5° |
| N4 | C22 | C21 | C12 | 111.1° | 112.3° |
| N4 | C22 | C21 | O23 | 126.2° | 125.3° |
| N4 | C22 | C12 | O23 | 120.4° | 120.8° |
| N4 | C22 | C12 | O13 | 113.2° | 121.4° |
| C22 | N4 | C2 | H1 | 7.9° | 6.5° |
| N4 | C22 | O23 | H19 | 180.0° | 61.1° |
| C14 | C12 | C22 | C21 | 9.6° | 0.6° |
| C14 | C12 | C22 | O13 | 120.7° | 122.7° |
| C14 | C12 | C22 | O23 | 113.4° | 123.3° |
| C14 | C12 | O13 | H18 | 18.3° | 63.7° |
| C20 | C21 | C22 | C12 | 172.8° | 179.6° |
| C20 | C21 | C22 | O23 | 64.6° | 57.2° |
| C21 | C20 | C19 | H16 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 51.6° | 54.0° |
| C1 | C2 | C3 | H3 | 171.6° | 174.1° |
| C1 | C2 | C3 | H4 | 68.4° | 66.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.1° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C21 | C22 | C12 | O23 | 123.0° | 122.7° |
| C21 | C22 | C12 | O13 | 130.2° | 122.1° |
| C22 | C21 | C20 | H17 | 1.2° | 0.1° |
| C21 | C22 | O23 | H19 | 53.8° | 63.6° |
| C22 | C12 | O13 | H18 | 134.8° | 177.6° |
| C12 | C22 | O23 | H19 | 64.2° | 177.4° |
| O13 | C12 | C22 | O23 | 7.3° | 0.6° |
| H1 | C2 | C3 | H2 | 64.0° | 65.9° |
| H1 | C2 | C3 | H3 | 56.0° | 54.2° |
| H1 | C2 | C3 | H4 | 175.9° | 174.1° |
| H1 | C2 | C1 | H9 | 64.4° | 179.9° |
| H1 | C2 | C1 | H10 | 55.6° | 60.0° |
| H1 | C2 | C1 | H11 | 175.6° | 60.0° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | C7 | H7 | 69.9° | 178.6° |
| H5 | C8 | C7 | H8 | 49.1° | 58.9° |
| H6 | C8 | C7 | H7 | 48.9° | 58.8° |
| H6 | C8 | C7 | H8 | 167.8° | 60.9° |
| H7 | C7 | C6 | H13 | 50.1° | 55.7° |
| H7 | C7 | C6 | H14 | 69.4° | 176.5° |
| H8 | C7 | C6 | H13 | 169.1° | 63.9° |
| H8 | C7 | C6 | H14 | 49.6° | 56.8° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | C18 | H15 | 0.0° | 0.0° |
| H15 | C18 | C19 | H16 | 0.0° | 0.1° |
| H16 | C19 | C20 | H17 | 0.1° | 0.1° |
