A1CGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| O2 | C18 | doub | 1.21Å | 1.28Å | |
| O3 | C18 | sing | 1.34Å | 1.27Å | |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C17 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C17 | C10 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | O4 | doub | 1.21Å | 1.27Å | |
| C19 | O5 | sing | 1.34Å | 1.26Å | |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 116.9° | 117.0° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.4° | 109.5° |
| O1 | C2 | C3 | 119.8° | 120.1° |
| O1 | C2 | C7 | 119.3° | 120.0° |
| O2 | C18 | O3 | 123.4° | 120.0° |
| O2 | C18 | C17 | 122.3° | 120.0° |
| O3 | C18 | C17 | 114.3° | 120.0° |
| C18 | O3 | H17 | 109.5° | 117.0° |
| C18 | C17 | C9 | 114.7° | 117.5° |
| C18 | C17 | C10 | 113.4° | 117.5° |
| C18 | C17 | C19 | 118.0° | 115.5° |
| C3 | C2 | C7 | 120.9° | 119.9° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H12 | 120.1° | 120.0° |
| C2 | C7 | C8 | 123.9° | 120.1° |
| C2 | C7 | C6 | 117.5° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C4 | C3 | H12 | 120.0° | 120.1° |
| C17 | C9 | C10 | 60.4° | 60.0° |
| C17 | C9 | C8 | 111.7° | 117.5° |
| C9 | C17 | C10 | 59.9° | 60.0° |
| C9 | C17 | C19 | 118.6° | 117.5° |
| C17 | C9 | H13 | 113.6° | 117.5° |
| C10 | C9 | C8 | 130.4° | 117.5° |
| C9 | C10 | C17 | 59.7° | 60.0° |
| C9 | C10 | C11 | 123.9° | 117.5° |
| C9 | C10 | H6 | 111.7° | 117.5° |
| C10 | C9 | H13 | 113.5° | 117.5° |
| C9 | C8 | C7 | 116.5° | 109.5° |
| C9 | C8 | H4 | 107.7° | 109.5° |
| C9 | C8 | H5 | 107.7° | 109.5° |
| C8 | C9 | H13 | 113.6° | 115.6° |
| C10 | C17 | C19 | 119.3° | 117.5° |
| C17 | C10 | C11 | 128.0° | 117.5° |
| C17 | C10 | H6 | 111.6° | 117.5° |
| C17 | C19 | O4 | 122.5° | 120.0° |
| C17 | C19 | O5 | 115.3° | 120.0° |
| C10 | C11 | C12 | 116.5° | 120.0° |
| C10 | C11 | C16 | 125.2° | 120.1° |
| C11 | C10 | H6 | 112.1° | 115.6° |
| C8 | C7 | C6 | 118.6° | 120.0° |
| C7 | C8 | H4 | 107.7° | 109.5° |
| C7 | C8 | H5 | 107.7° | 109.4° |
| C7 | C6 | C5 | 121.2° | 120.1° |
| C7 | C6 | H3 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C12 | C11 | C16 | 118.2° | 120.0° |
| C11 | C12 | H14 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H7 | 120.1° | 120.0° |
| C13 | C12 | H14 | 119.4° | 120.0° |
| O4 | C19 | O5 | 122.1° | 120.0° |
| C19 | O5 | H18 | 109.5° | 117.0° |
| C11 | C16 | C15 | 120.2° | 120.0° |
| C11 | C16 | H16 | 119.9° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | H3 | 119.4° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H7 | 120.2° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | H8 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C14 | C15 | H8 | 119.6° | 120.1° |
| C15 | C14 | H15 | 120.0° | 120.0° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 43.0° | 0.0° |
| C1 | O1 | C2 | C7 | 135.8° | 179.5° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H11 | 120.0° | 120.1° |
| O1 | C1 | H10 | H11 | 120.0° | 120.1° |
| O1 | C2 | C3 | C7 | 178.7° | 179.4° |
| O1 | C2 | C3 | C4 | 178.3° | 180.0° |
| O1 | C2 | C7 | C8 | 1.5° | 0.3° |
| O1 | C2 | C7 | C6 | 178.4° | 179.7° |
| C2 | O1 | C1 | H9 | 180.0° | 180.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.1° |
| C2 | O1 | C1 | H11 | 60.0° | 59.9° |
| O1 | C2 | C3 | H12 | 1.7° | 0.0° |
| O2 | C18 | O3 | C17 | 177.4° | 180.0° |
| O2 | C18 | C17 | C9 | 72.0° | 0.0° |
| O2 | C18 | C17 | C10 | 138.2° | 68.6° |
| O2 | C18 | C17 | C19 | 75.2° | 145.7° |
| O2 | C18 | O3 | H17 | 0.0° | 0.0° |
| O3 | C18 | C17 | C9 | 105.4° | 180.0° |
| O3 | C18 | C17 | C10 | 39.2° | 111.4° |
| O3 | C18 | C17 | C19 | 107.4° | 34.3° |
| C18 | C17 | C9 | C10 | 103.8° | 107.5° |
| C18 | C17 | C9 | C19 | 147.0° | 145.0° |
| C18 | C17 | C9 | C8 | 131.0° | 145.0° |
| C18 | C17 | C10 | C19 | 146.1° | 145.0° |
| C18 | C17 | C10 | C11 | 142.7° | 145.0° |
| C18 | C17 | C19 | O4 | 67.5° | 97.3° |
| C18 | C17 | C19 | O5 | 112.8° | 82.8° |
| C18 | C17 | C10 | H6 | 2.7° | 0.0° |
| C18 | C17 | C9 | H13 | 0.9° | 0.0° |
| C17 | C18 | O3 | H17 | 177.4° | 180.0° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C3 | C2 | C7 | C8 | 179.8° | 179.7° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | H1 | 179.8° | 179.8° |
| C7 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C7 | C8 | C9 | 36.4° | 85.0° |
| C2 | C7 | C8 | C6 | 179.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | H3 | 179.9° | 180.0° |
| C2 | C7 | C8 | H4 | 157.5° | 155.0° |
| C2 | C7 | C8 | H5 | 84.6° | 35.0° |
| C7 | C2 | C3 | H12 | 179.5° | 179.4° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C17 | C9 | C10 | C8 | 94.4° | 107.4° |
| C17 | C9 | C10 | H13 | 104.7° | 107.5° |
| C17 | C9 | C8 | H13 | 130.1° | 145.6° |
| C9 | C17 | C10 | C19 | 107.9° | 107.5° |
| C17 | C9 | C10 | C11 | 117.7° | 107.5° |
| C17 | C9 | C8 | C7 | 169.2° | 108.8° |
| C9 | C17 | C19 | O4 | 78.5° | 48.4° |
| C9 | C17 | C19 | O5 | 101.3° | 131.5° |
| C17 | C9 | C8 | H4 | 48.1° | 11.2° |
| C17 | C9 | C8 | H5 | 69.8° | 131.3° |
| C17 | C9 | C10 | H6 | 103.1° | 107.5° |
| C10 | C9 | C8 | H13 | 160.9° | 145.8° |
| C9 | C10 | C11 | H6 | 139.1° | 145.7° |
| C10 | C9 | C8 | C7 | 100.1° | 177.4° |
| C9 | C10 | C11 | C12 | 142.2° | 47.4° |
| C9 | C10 | C11 | C16 | 34.1° | 133.4° |
| C10 | C9 | C8 | H4 | 20.9° | 57.4° |
| C10 | C9 | C8 | H5 | 138.8° | 62.7° |
| C8 | C9 | C17 | C19 | 16.1° | 0.0° |
| C8 | C9 | C10 | C11 | 23.4° | 0.1° |
| C9 | C8 | C7 | H4 | 121.0° | 120.1° |
| C9 | C8 | C7 | H5 | 121.0° | 119.9° |
| C9 | C8 | C7 | C6 | 143.7° | 95.0° |
| C9 | C8 | H4 | H5 | 116.8° | 120.0° |
| C8 | C9 | C10 | H6 | 162.6° | 145.1° |
| C17 | C10 | C11 | H6 | 145.3° | 145.7° |
| C17 | C10 | C11 | C12 | 142.1° | 116.1° |
| C10 | C17 | C19 | O4 | 148.0° | 117.1° |
| C10 | C17 | C19 | O5 | 31.8° | 62.9° |
| C17 | C10 | C11 | C16 | 41.6° | 64.7° |
| C19 | C17 | C10 | C11 | 3.4° | 0.0° |
| C17 | C19 | O4 | O5 | 179.8° | 179.9° |
| C19 | C17 | C10 | H6 | 148.8° | 145.0° |
| C19 | C17 | C9 | H13 | 146.2° | 145.0° |
| C17 | C19 | O5 | H18 | 179.8° | 180.0° |
| C10 | C11 | C12 | C16 | 176.6° | 179.2° |
| C10 | C11 | C12 | C13 | 177.5° | 179.7° |
| C10 | C11 | C16 | C15 | 178.5° | 180.0° |
| C11 | C10 | C9 | H13 | 137.5° | 145.0° |
| C10 | C11 | C12 | H14 | 2.6° | 0.3° |
| C10 | C11 | C16 | H16 | 1.5° | 0.0° |
| C8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C8 | C7 | C6 | H3 | 0.1° | 0.0° |
| C7 | C8 | H4 | H5 | 116.8° | 119.9° |
| C7 | C8 | C9 | H13 | 60.7° | 36.8° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | C7 | C8 | H4 | 22.7° | 25.0° |
| C6 | C7 | C8 | H5 | 95.3° | 145.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C3 | H12 | 179.8° | 179.4° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.2° | 0.0° |
| C12 | C11 | C16 | C15 | 2.2° | 0.8° |
| C12 | C11 | C10 | H6 | 3.2° | 98.2° |
| C11 | C12 | C13 | H7 | 178.8° | 179.8° |
| C12 | C11 | C16 | H16 | 177.7° | 179.2° |
| C13 | C12 | C11 | C16 | 0.9° | 0.5° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.9° | 0.2° |
| C12 | C13 | C14 | H15 | 178.1° | 179.8° |
| O4 | C19 | O5 | H18 | 0.0° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 1.6° | 0.5° |
| C16 | C11 | C10 | H6 | 173.2° | 81.0° |
| C11 | C16 | C15 | H8 | 178.4° | 179.5° |
| C16 | C11 | C12 | H14 | 179.1° | 179.5° |
| C6 | C5 | C4 | H1 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 179.5° | 180.0° |
| C14 | C13 | C12 | H14 | 178.8° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.4° | 180.0° |
| C15 | C14 | C13 | H7 | 178.1° | 180.0° |
| C14 | C15 | C16 | H16 | 178.4° | 179.4° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H1 | C4 | C3 | H12 | 0.2° | 0.3° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H4 | C8 | C9 | H13 | 178.2° | 156.9° |
| H5 | C8 | C9 | H13 | 60.3° | 83.1° |
| H6 | C10 | C9 | H13 | 1.7° | 0.0° |
| H7 | C13 | C12 | H14 | 1.2° | 0.2° |
| H7 | C13 | C14 | H15 | 1.9° | 0.0° |
| H8 | C15 | C14 | H15 | 0.6° | 0.0° |
| H8 | C15 | C16 | H16 | 1.6° | 0.6° |
| H9 | C1 | H10 | H11 | 120.0° | 119.9° |
