A1D62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C14 | C15 | sing | 1.52Å | 1.51Å | |
| C15 | O2 | doub | 1.21Å | 1.21Å | |
| C15 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C16 | sing | 1.34Å | 1.39Å | |
| C16 | O3 | doub | 1.22Å | 1.22Å | |
| C16 | N2 | sing | 1.33Å | 1.35Å | |
| C10 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C18 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | CL2 | sing | 1.74Å | 1.74Å | |
| C2 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.46Å | 1.47Å | |
| C7 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N2 | sing | 1.48Å | 1.46Å | |
| C9 | O5 | sing | 1.36Å | 1.37Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 116.1° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C3 | 109.6° | 120.1° |
| O1 | C2 | C20 | 131.3° | 120.0° |
| C2 | C3 | CL1 | 117.4° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | C20 | 119.1° | 119.9° |
| CL1 | C3 | C4 | 121.6° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C4 | C5 | C19 | 119.1° | 120.1° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C5 | C6 | C7 | 112.5° | 109.6° |
| C6 | C5 | C19 | 119.9° | 120.0° |
| C5 | C6 | N2 | 111.1° | 109.6° |
| C5 | C6 | H5 | 107.6° | 109.6° |
| C6 | C7 | C8 | 119.1° | 117.4° |
| C7 | C6 | N2 | 109.6° | 108.5° |
| C6 | C7 | C12 | 121.6° | 122.5° |
| C7 | C6 | H5 | 107.5° | 109.8° |
| C7 | C8 | C9 | 120.3° | 120.6° |
| C8 | C7 | C12 | 119.3° | 120.2° |
| C7 | C8 | H6 | 119.8° | 119.7° |
| C8 | C9 | C10 | 120.0° | 119.5° |
| C8 | C9 | O5 | 117.5° | 119.7° |
| C9 | C8 | H6 | 119.8° | 119.7° |
| C9 | C10 | C11 | 120.5° | 119.6° |
| C9 | C10 | O4 | 122.5° | 120.7° |
| C10 | C9 | O5 | 122.5° | 120.8° |
| C10 | C11 | C12 | 119.5° | 120.9° |
| C11 | C10 | O4 | 116.5° | 119.7° |
| C10 | C11 | H7 | 120.2° | 119.6° |
| C11 | C12 | C13 | 118.2° | 116.9° |
| C11 | C12 | C7 | 120.2° | 119.3° |
| C12 | C11 | H7 | 120.2° | 119.6° |
| C12 | C13 | C14 | 106.7° | 111.2° |
| C13 | C12 | C7 | 121.6° | 123.9° |
| C12 | C13 | H8 | 110.2° | 109.1° |
| C12 | C13 | H9 | 110.2° | 109.1° |
| C13 | C14 | C15 | 113.1° | 109.9° |
| C13 | C14 | N2 | 108.2° | 106.8° |
| C14 | C13 | H8 | 110.2° | 109.2° |
| C14 | C13 | H9 | 110.2° | 109.2° |
| C13 | C14 | H10 | 111.5° | 112.0° |
| C14 | C15 | O2 | 126.6° | 127.1° |
| C14 | C15 | N1 | 108.1° | 105.9° |
| C15 | C14 | N2 | 100.6° | 102.9° |
| C15 | C14 | H10 | 111.1° | 112.1° |
| O2 | C15 | N1 | 125.3° | 127.1° |
| C15 | N1 | C16 | 111.2° | 111.7° |
| C15 | N1 | H11 | 124.4° | 124.1° |
| N1 | C16 | O3 | 126.4° | 123.9° |
| N1 | C16 | N2 | 107.4° | 112.1° |
| C16 | N1 | H11 | 124.4° | 124.2° |
| O3 | C16 | N2 | 125.9° | 124.0° |
| C16 | N2 | C6 | 126.7° | 130.3° |
| C16 | N2 | C14 | 112.2° | 107.3° |
| C10 | O4 | C17 | 117.8° | 116.7° |
| O4 | C17 | C18 | 118.2° | 108.3° |
| O4 | C17 | H13 | 107.2° | 109.6° |
| O4 | C17 | H12 | 107.3° | 109.8° |
| C17 | C18 | O5 | 117.3° | 108.2° |
| C18 | C17 | H13 | 107.2° | 109.7° |
| C18 | C17 | H12 | 107.2° | 109.7° |
| C17 | C18 | H15 | 107.5° | 109.7° |
| C17 | C18 | H14 | 107.5° | 109.7° |
| C18 | O5 | C9 | 118.0° | 116.7° |
| O5 | C18 | H15 | 107.5° | 109.6° |
| O5 | C18 | H14 | 107.5° | 109.7° |
| C5 | C19 | C20 | 120.7° | 120.1° |
| C5 | C19 | H16 | 119.7° | 120.0° |
| C19 | C20 | CL2 | 118.9° | 120.0° |
| C19 | C20 | C2 | 120.2° | 119.9° |
| C20 | C19 | H16 | 119.6° | 120.0° |
| CL2 | C20 | C2 | 120.9° | 120.1° |
| C6 | N2 | C14 | 121.0° | 122.4° |
| N2 | C6 | H5 | 108.3° | 109.7° |
| N2 | C14 | H10 | 111.9° | 112.8° |
| H8 | C13 | H9 | 109.4° | 109.1° |
| H13 | C17 | H12 | 109.5° | 109.7° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H15 | C18 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 168.4° | 90.1° |
| C1 | O1 | C2 | C20 | 12.4° | 90.0° |
| O1 | C1 | H2 | H1 | 120.0° | 119.9° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C20 | 179.3° | 179.9° |
| O1 | C2 | C3 | CL1 | 0.3° | 0.1° |
| O1 | C2 | C3 | C4 | 179.7° | 179.4° |
| O1 | C2 | C20 | C19 | 179.9° | 179.1° |
| O1 | C2 | C20 | CL2 | 0.5° | 0.3° |
| C2 | O1 | C1 | H2 | 180.0° | 180.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | CL1 | C4 | 179.9° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C20 | C19 | 0.7° | 0.8° |
| C3 | C2 | C20 | CL2 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.8° | 179.8° |
| CL1 | C3 | C4 | C5 | 179.7° | 179.5° |
| CL1 | C3 | C2 | C20 | 179.6° | 180.0° |
| CL1 | C3 | C4 | H4 | 0.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 179.8° | 179.7° |
| C3 | C4 | C5 | C19 | 0.5° | 0.1° |
| C4 | C3 | C2 | C20 | 0.3° | 0.5° |
| C4 | C5 | C6 | C19 | 179.3° | 179.8° |
| C4 | C5 | C6 | C7 | 34.8° | 66.3° |
| C4 | C5 | C19 | C20 | 0.9° | 0.1° |
| C4 | C5 | C6 | N2 | 88.5° | 52.7° |
| C4 | C5 | C6 | H5 | 153.1° | 173.1° |
| C4 | C5 | C19 | H16 | 179.1° | 179.9° |
| C5 | C6 | C7 | N2 | 124.1° | 119.7° |
| C5 | C6 | C7 | H5 | 118.3° | 120.5° |
| C5 | C6 | C7 | C8 | 49.5° | 67.7° |
| C5 | C6 | N2 | C16 | 72.2° | 100.0° |
| C6 | C5 | C19 | C20 | 179.8° | 180.0° |
| C5 | C6 | N2 | H5 | 118.0° | 120.4° |
| C5 | C6 | C7 | C12 | 132.5° | 112.2° |
| C5 | C6 | N2 | C14 | 103.0° | 80.6° |
| C6 | C5 | C4 | H4 | 0.2° | 0.1° |
| C6 | C5 | C19 | H16 | 0.2° | 0.1° |
| C6 | C7 | C8 | C12 | 178.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.3° | 179.5° |
| C6 | C7 | C12 | C11 | 179.8° | 179.1° |
| C6 | C7 | C12 | C13 | 0.2° | 1.9° |
| C7 | C6 | N2 | C16 | 162.9° | 140.3° |
| C7 | C6 | C5 | C19 | 144.4° | 113.5° |
| C7 | C6 | N2 | H5 | 117.0° | 119.9° |
| C7 | C6 | N2 | C14 | 22.0° | 39.1° |
| C6 | C7 | C8 | H6 | 0.8° | 0.5° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 2.2° | 0.8° |
| C8 | C7 | C12 | C13 | 178.2° | 178.2° |
| C8 | C7 | C6 | N2 | 173.6° | 172.6° |
| C7 | C8 | C9 | O5 | 177.9° | 179.7° |
| C8 | C7 | C6 | H5 | 68.8° | 52.7° |
| C8 | C9 | C10 | O5 | 177.6° | 179.7° |
| C8 | C9 | C10 | C11 | 3.7° | 0.2° |
| C8 | C9 | C10 | O4 | 175.3° | 180.0° |
| C8 | C9 | O5 | C18 | 177.2° | 163.1° |
| C9 | C8 | C7 | C12 | 2.7° | 0.5° |
| C9 | C10 | C11 | O4 | 172.1° | 179.9° |
| C9 | C10 | C11 | C12 | 4.2° | 0.2° |
| C9 | C10 | O4 | C17 | 1.3° | 17.1° |
| C10 | C9 | O5 | C18 | 0.5° | 17.2° |
| C10 | C9 | C8 | H6 | 179.8° | 179.9° |
| C9 | C10 | C11 | H7 | 175.9° | 179.8° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.4° | 178.4° |
| C11 | C10 | O4 | C17 | 170.7° | 163.1° |
| C10 | C11 | C12 | C7 | 1.2° | 0.7° |
| C11 | C10 | C9 | O5 | 178.7° | 179.9° |
| C11 | C12 | C13 | C7 | 179.6° | 179.0° |
| C11 | C12 | C13 | C14 | 144.7° | 158.5° |
| C12 | C11 | C10 | O4 | 176.2° | 179.7° |
| C11 | C12 | C13 | H8 | 25.1° | 38.1° |
| C11 | C12 | C13 | H9 | 95.7° | 81.1° |
| C12 | C13 | C14 | H8 | 119.6° | 120.4° |
| C12 | C13 | C14 | H9 | 119.6° | 120.4° |
| C12 | C13 | C14 | C15 | 170.7° | 156.5° |
| C12 | C13 | C14 | N2 | 60.2° | 45.6° |
| C12 | C13 | H8 | H9 | 121.3° | 119.1° |
| C13 | C12 | C11 | H7 | 1.6° | 1.6° |
| C12 | C13 | C14 | H10 | 63.3° | 78.3° |
| C13 | C14 | C15 | N2 | 115.1° | 113.5° |
| C13 | C14 | C15 | H10 | 126.3° | 125.2° |
| C13 | C14 | C15 | O2 | 62.1° | 63.7° |
| C13 | C14 | C15 | N1 | 119.0° | 116.4° |
| C13 | C14 | N2 | C16 | 125.3° | 119.6° |
| C13 | C14 | N2 | C6 | 58.9° | 59.9° |
| C14 | C13 | C12 | C7 | 34.9° | 22.5° |
| C13 | C14 | N2 | H10 | 123.2° | 123.4° |
| C14 | C13 | H8 | H9 | 121.3° | 119.2° |
| C14 | C15 | O2 | N1 | 178.7° | 180.0° |
| C14 | C15 | N1 | C16 | 0.2° | 1.0° |
| C15 | C14 | N2 | C16 | 6.6° | 3.9° |
| C15 | C14 | N2 | C6 | 177.6° | 175.6° |
| C15 | C14 | N2 | H10 | 118.0° | 120.9° |
| C14 | C15 | N1 | H11 | 179.7° | 178.9° |
| C15 | C14 | C13 | H8 | 69.7° | 83.1° |
| C15 | C14 | C13 | H9 | 51.1° | 36.1° |
| O2 | C15 | N1 | C16 | 179.1° | 179.1° |
| O2 | C15 | C14 | N2 | 177.2° | 177.1° |
| O2 | C15 | N1 | H11 | 0.8° | 1.1° |
| O2 | C15 | C14 | H10 | 64.2° | 61.5° |
| C15 | N1 | C16 | H11 | 180.0° | 179.8° |
| C15 | N1 | C16 | O3 | 178.6° | 178.0° |
| C15 | N1 | C16 | N2 | 4.0° | 1.7° |
| N1 | C15 | C14 | N2 | 3.9° | 2.9° |
| N1 | C15 | C14 | H10 | 114.7° | 118.5° |
| N1 | C16 | O3 | N2 | 173.7° | 179.7° |
| N1 | C16 | N2 | C6 | 177.7° | 175.8° |
| N1 | C16 | N2 | C14 | 6.8° | 3.6° |
| O3 | C16 | N2 | C6 | 3.0° | 4.4° |
| O3 | C16 | N2 | C14 | 178.5° | 176.1° |
| O3 | C16 | N1 | H11 | 1.4° | 1.8° |
| C16 | N2 | C6 | C14 | 175.2° | 179.4° |
| N2 | C16 | N1 | H11 | 176.0° | 178.5° |
| C16 | N2 | C6 | H5 | 45.8° | 20.3° |
| C16 | N2 | C14 | H10 | 111.5° | 117.0° |
| C10 | O4 | C17 | C18 | 16.2° | 46.1° |
| O4 | C10 | C9 | O5 | 7.1° | 0.3° |
| C10 | O4 | C17 | H13 | 105.0° | 73.6° |
| C10 | O4 | C17 | H12 | 137.5° | 165.9° |
| O4 | C10 | C11 | H7 | 3.8° | 0.3° |
| O4 | C17 | C18 | H13 | 121.2° | 119.7° |
| O4 | C17 | C18 | H12 | 121.3° | 119.8° |
| O4 | C17 | C18 | O5 | 23.3° | 59.7° |
| O4 | C17 | H13 | H12 | 116.1° | 120.6° |
| O4 | C17 | C18 | H15 | 144.4° | 59.9° |
| O4 | C17 | C18 | H14 | 97.9° | 179.4° |
| C17 | C18 | O5 | H15 | 121.1° | 119.7° |
| C17 | C18 | O5 | H14 | 121.2° | 119.7° |
| C17 | C18 | O5 | C9 | 15.3° | 46.2° |
| C18 | C17 | H13 | H12 | 116.0° | 120.6° |
| C17 | C18 | H15 | H14 | 116.5° | 120.7° |
| O5 | C18 | C17 | H13 | 97.9° | 59.9° |
| O5 | C18 | C17 | H12 | 144.5° | 179.5° |
| O5 | C18 | H15 | H14 | 116.4° | 120.6° |
| C5 | C19 | C20 | H16 | 180.0° | 179.9° |
| C5 | C19 | C20 | CL2 | 179.4° | 180.0° |
| C5 | C19 | C20 | C2 | 1.0° | 0.6° |
| C19 | C5 | C6 | N2 | 92.2° | 127.5° |
| C19 | C5 | C4 | H4 | 179.5° | 180.0° |
| C19 | C5 | C6 | H5 | 26.2° | 7.1° |
| C19 | C20 | CL2 | C2 | 179.6° | 179.5° |
| CL2 | C20 | C19 | H16 | 0.6° | 0.0° |
| C2 | C20 | C19 | H16 | 179.0° | 179.5° |
| N2 | C6 | C7 | C12 | 8.4° | 7.5° |
| C6 | N2 | C14 | H10 | 64.3° | 63.5° |
| C12 | C7 | C6 | H5 | 109.2° | 127.3° |
| C12 | C7 | C8 | H6 | 177.3° | 179.5° |
| C7 | C12 | C13 | H8 | 154.5° | 142.9° |
| C7 | C12 | C13 | H9 | 84.7° | 98.0° |
| C7 | C12 | C11 | H7 | 178.8° | 179.3° |
| C14 | N2 | C6 | H5 | 139.0° | 159.1° |
| N2 | C14 | C13 | H8 | 179.8° | 166.0° |
| N2 | C14 | C13 | H9 | 59.4° | 74.8° |
| O5 | C9 | C8 | H6 | 2.1° | 0.2° |
| C9 | O5 | C18 | H15 | 136.4° | 73.5° |
| C9 | O5 | C18 | H14 | 105.8° | 165.9° |
| H8 | C13 | C14 | H10 | 56.3° | 42.1° |
| H9 | C13 | C14 | H10 | 177.2° | 161.3° |
| H13 | C17 | C18 | H15 | 23.2° | 179.6° |
| H13 | C17 | C18 | H14 | 140.9° | 59.8° |
| H12 | C17 | C18 | H15 | 94.3° | 59.9° |
| H12 | C17 | C18 | H14 | 23.4° | 60.8° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
