A1CA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| C8 | N10 | sing | 1.35Å | 1.33Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.52Å | 1.52Å | |
| C15 | C16 | sing | 1.52Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C12 | sing | 1.33Å | 1.33Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.2° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.4° | 109.5° |
| C1 | C2 | H2A | 109.1° | 109.4° |
| C1 | C2 | H2B | 109.1° | 109.5° |
| C2 | C3 | C4 | 112.0° | 109.5° |
| C3 | C2 | H2A | 109.0° | 109.5° |
| C3 | C2 | H2B | 109.1° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.4° |
| C2 | C3 | H3B | 108.8° | 109.5° |
| C3 | C4 | C5 | 114.1° | 109.4° |
| C3 | C4 | H4A | 108.3° | 109.4° |
| C3 | C4 | H4B | 108.3° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.4° |
| C4 | C3 | H3B | 108.8° | 109.5° |
| C4 | C5 | C6 | 114.9° | 109.4° |
| C5 | C4 | H4A | 108.3° | 109.5° |
| C5 | C4 | H4B | 108.3° | 109.5° |
| C4 | C5 | H5B | 108.1° | 109.4° |
| C4 | C5 | H5A | 108.1° | 109.4° |
| C5 | C6 | C7 | 109.5° | 109.4° |
| C6 | C5 | H5B | 108.1° | 109.5° |
| C6 | C5 | H5A | 108.1° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.4° |
| C5 | C6 | H6B | 109.5° | 109.5° |
| C6 | C7 | C8 | 115.4° | 109.5° |
| C7 | C6 | H6A | 109.5° | 109.5° |
| C7 | C6 | H6B | 109.5° | 109.5° |
| C6 | C7 | H7B | 108.0° | 109.5° |
| C6 | C7 | H7A | 108.0° | 109.5° |
| C7 | C8 | O9 | 120.5° | 120.0° |
| C7 | C8 | N10 | 115.9° | 120.0° |
| C8 | C7 | H7B | 108.0° | 109.5° |
| C8 | C7 | H7A | 108.0° | 109.4° |
| O9 | C8 | N10 | 123.0° | 120.0° |
| C8 | N10 | C11 | 124.0° | 120.0° |
| C8 | N10 | H10 | 118.0° | 120.0° |
| N10 | C11 | C12 | 112.7° | 109.6° |
| N10 | C11 | C14 | 111.6° | 109.7° |
| N10 | C11 | H11 | 102.8° | 109.8° |
| C11 | N10 | H10 | 118.0° | 120.0° |
| C11 | C12 | O13 | 119.2° | 119.9° |
| C12 | C11 | C14 | 122.2° | 108.5° |
| C11 | C12 | N18 | 119.7° | 120.2° |
| C12 | C11 | H11 | 102.2° | 109.6° |
| O13 | C12 | N18 | 121.1° | 119.9° |
| C11 | C14 | C15 | 114.5° | 110.7° |
| C14 | C11 | H11 | 102.1° | 109.7° |
| C11 | C14 | H14A | 108.2° | 109.2° |
| C11 | C14 | H14B | 108.2° | 109.2° |
| C14 | C15 | C16 | 115.7° | 113.8° |
| C14 | C15 | H15A | 107.9° | 108.6° |
| C14 | C15 | H15B | 107.9° | 108.5° |
| C15 | C14 | H14A | 108.2° | 109.2° |
| C15 | C14 | H14B | 108.2° | 109.2° |
| C15 | C16 | C17 | 114.0° | 110.9° |
| C16 | C15 | H15A | 107.9° | 108.6° |
| C16 | C15 | H15B | 107.9° | 108.7° |
| C15 | C16 | H16B | 108.3° | 109.2° |
| C15 | C16 | H16A | 108.3° | 109.2° |
| C16 | C17 | N18 | 116.1° | 108.7° |
| C16 | C17 | H17B | 107.8° | 109.6° |
| C16 | C17 | H17A | 107.8° | 109.6° |
| C17 | C16 | H16B | 108.3° | 109.2° |
| C17 | C16 | H16A | 108.3° | 109.2° |
| C17 | N18 | C12 | 130.5° | 120.4° |
| N18 | C17 | H17B | 107.8° | 109.6° |
| N18 | C17 | H17A | 107.8° | 109.6° |
| C17 | N18 | H18 | 114.7° | 119.8° |
| C12 | N18 | H18 | 114.7° | 119.8° |
| H4A | C4 | H4B | 109.5° | 109.6° |
| H5B | C5 | H5A | 109.4° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 108.6° |
| H17B | C17 | H17A | 109.5° | 109.7° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.4° | 109.2° |
| H16B | C16 | H16A | 109.5° | 109.1° |
| H2A | C2 | H2B | 109.4° | 109.4° |
| H3A | C3 | H3B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2A | 120.3° | 120.0° |
| C1 | C2 | C3 | H2B | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 73.4° | 180.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 119.2° | 119.9° |
| C1 | C2 | C3 | H3A | 166.2° | 60.0° |
| C1 | C2 | C3 | H3B | 47.0° | 60.0° |
| C2 | C3 | C4 | H3A | 120.4° | 119.9° |
| C2 | C3 | C4 | H3B | 120.4° | 120.1° |
| C2 | C3 | C4 | C5 | 164.1° | 180.0° |
| C2 | C3 | C4 | H4A | 75.2° | 60.1° |
| C2 | C3 | C4 | H4B | 43.4° | 60.0° |
| C3 | C2 | C1 | H1A | 180.0° | 179.9° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C3 | C2 | C1 | H1C | 60.0° | 60.0° |
| C3 | C2 | H2A | H2B | 119.2° | 120.0° |
| C2 | C3 | H3A | H3B | 118.8° | 120.0° |
| C3 | C4 | C5 | H4A | 120.7° | 119.9° |
| C3 | C4 | C5 | H4B | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 149.6° | 179.9° |
| C3 | C4 | H4A | H4B | 117.9° | 120.0° |
| C3 | C4 | C5 | H5B | 28.8° | 60.0° |
| C3 | C4 | C5 | H5A | 89.6° | 60.1° |
| C4 | C3 | C2 | H2A | 46.9° | 59.9° |
| C4 | C3 | C2 | H2B | 166.3° | 60.0° |
| C4 | C3 | H3A | H3B | 118.8° | 120.0° |
| C4 | C5 | C6 | H5B | 120.8° | 119.9° |
| C4 | C5 | C6 | H5A | 120.8° | 119.9° |
| C4 | C5 | C6 | C7 | 148.3° | 180.0° |
| C5 | C4 | H4A | H4B | 117.8° | 120.1° |
| C4 | C5 | H5B | H5A | 117.5° | 120.0° |
| C4 | C5 | C6 | H6A | 91.7° | 60.0° |
| C4 | C5 | C6 | H6B | 28.3° | 60.0° |
| C5 | C4 | C3 | H3A | 43.8° | 60.1° |
| C5 | C4 | C3 | H3B | 75.5° | 60.0° |
| C5 | C6 | C7 | H6A | 120.0° | 119.9° |
| C5 | C6 | C7 | H6B | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 149.4° | 180.0° |
| C6 | C5 | C4 | H4A | 89.7° | 60.0° |
| C6 | C5 | C4 | H4B | 28.9° | 60.1° |
| C6 | C5 | H5B | H5A | 117.5° | 120.1° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C5 | C6 | C7 | H7B | 89.8° | 60.0° |
| C5 | C6 | C7 | H7A | 28.5° | 60.0° |
| C6 | C7 | C8 | H7B | 120.8° | 120.0° |
| C6 | C7 | C8 | H7A | 120.9° | 120.0° |
| C6 | C7 | C8 | O9 | 166.1° | 0.0° |
| C6 | C7 | C8 | N10 | 5.2° | 180.0° |
| C7 | C6 | C5 | H5B | 27.5° | 60.1° |
| C7 | C6 | C5 | H5A | 90.8° | 60.1° |
| C7 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C7 | H7B | H7A | 117.3° | 120.0° |
| C7 | C8 | O9 | N10 | 170.7° | 180.0° |
| C7 | C8 | N10 | C11 | 177.7° | 180.0° |
| C8 | C7 | C6 | H6A | 29.4° | 60.0° |
| C8 | C7 | C6 | H6B | 90.6° | 60.0° |
| C8 | C7 | H7B | H7A | 117.3° | 120.0° |
| C7 | C8 | N10 | H10 | 2.3° | 0.0° |
| O9 | C8 | N10 | C11 | 11.2° | 0.0° |
| O9 | C8 | C7 | H7B | 73.1° | 120.0° |
| O9 | C8 | C7 | H7A | 45.2° | 119.9° |
| O9 | C8 | N10 | H10 | 168.8° | 180.0° |
| C8 | N10 | C11 | H10 | 180.0° | 180.0° |
| C8 | N10 | C11 | C12 | 45.3° | 85.0° |
| C8 | N10 | C11 | C14 | 96.7° | 156.0° |
| N10 | C8 | C7 | H7B | 115.6° | 60.0° |
| N10 | C8 | C7 | H7A | 126.1° | 60.0° |
| C8 | N10 | C11 | H11 | 154.6° | 35.4° |
| N10 | C11 | C12 | C14 | 137.4° | 119.7° |
| N10 | C11 | C12 | H11 | 109.7° | 120.5° |
| N10 | C11 | C12 | O13 | 60.4° | 11.0° |
| N10 | C11 | C14 | H11 | 109.2° | 120.6° |
| N10 | C11 | C14 | C15 | 172.2° | 155.4° |
| N10 | C11 | C12 | N18 | 117.8° | 169.0° |
| N10 | C11 | C14 | H14A | 51.4° | 35.1° |
| N10 | C11 | C14 | H14B | 67.1° | 84.3° |
| C11 | C12 | O13 | N18 | 178.2° | 180.0° |
| C12 | C11 | C14 | H11 | 113.0° | 119.7° |
| C12 | C11 | C14 | C15 | 34.4° | 84.9° |
| C11 | C12 | N18 | C17 | 2.8° | 0.2° |
| C12 | C11 | C14 | H14A | 86.4° | 154.7° |
| C12 | C11 | C14 | H14B | 155.2° | 35.4° |
| C12 | C11 | N10 | H10 | 134.7° | 95.0° |
| C11 | C12 | N18 | H18 | 177.2° | 179.7° |
| O13 | C12 | C11 | C14 | 162.2° | 108.7° |
| O13 | C12 | N18 | C17 | 175.4° | 179.8° |
| O13 | C12 | C11 | H11 | 49.2° | 131.5° |
| O13 | C12 | N18 | H18 | 4.6° | 0.3° |
| C11 | C14 | C15 | H14A | 120.8° | 120.4° |
| C11 | C14 | C15 | H14B | 120.7° | 120.3° |
| C11 | C14 | C15 | C16 | 80.6° | 66.8° |
| C14 | C11 | C12 | N18 | 19.6° | 71.3° |
| C11 | C14 | C15 | H15A | 158.5° | 172.1° |
| C11 | C14 | C15 | H15B | 40.2° | 54.3° |
| C11 | C14 | H14A | H14B | 117.7° | 119.4° |
| C14 | C11 | N10 | H10 | 83.3° | 24.0° |
| C14 | C15 | C16 | H15A | 120.9° | 121.1° |
| C14 | C15 | C16 | H15B | 120.9° | 121.0° |
| C14 | C15 | C16 | C17 | 31.7° | 67.0° |
| C14 | C15 | H15A | H15B | 117.2° | 117.7° |
| C15 | C14 | C11 | H11 | 78.6° | 34.8° |
| C15 | C14 | H14A | H14B | 117.7° | 119.3° |
| C14 | C15 | C16 | H16B | 89.0° | 53.4° |
| C14 | C15 | C16 | H16A | 152.4° | 172.6° |
| C15 | C16 | C17 | H16B | 120.7° | 120.4° |
| C15 | C16 | C17 | H16A | 120.7° | 120.3° |
| C15 | C16 | C17 | N18 | 48.2° | 86.5° |
| C16 | C15 | H15A | H15B | 117.2° | 118.0° |
| C15 | C16 | C17 | H17B | 72.7° | 153.7° |
| C15 | C16 | C17 | H17A | 169.2° | 33.2° |
| C16 | C15 | C14 | H14A | 40.1° | 172.8° |
| C16 | C15 | C14 | H14B | 158.6° | 53.5° |
| C15 | C16 | H16B | H16A | 117.9° | 119.3° |
| C16 | C17 | N18 | H17B | 121.0° | 119.8° |
| C16 | C17 | N18 | H17A | 121.0° | 119.8° |
| C16 | C17 | N18 | C12 | 65.5° | 71.9° |
| C17 | C16 | C15 | H15A | 152.6° | 171.9° |
| C17 | C16 | C15 | H15B | 89.2° | 53.9° |
| C16 | C17 | H17B | H17A | 117.0° | 120.4° |
| C17 | C16 | H16B | H16A | 117.9° | 119.3° |
| C16 | C17 | N18 | H18 | 114.5° | 108.0° |
| C17 | N18 | C12 | H18 | 180.0° | 180.0° |
| N18 | C17 | H17B | H17A | 117.0° | 120.4° |
| N18 | C17 | C16 | H16B | 168.9° | 33.9° |
| N18 | C17 | C16 | H16A | 72.4° | 153.2° |
| C12 | N18 | C17 | H17B | 55.5° | 168.3° |
| C12 | N18 | C17 | H17A | 173.6° | 47.9° |
| N18 | C12 | C11 | H11 | 132.5° | 48.5° |
| H4A | C4 | C5 | H5B | 149.5° | 59.9° |
| H4A | C4 | C5 | H5A | 31.1° | 180.0° |
| H4A | C4 | C3 | H3A | 164.4° | 180.0° |
| H4A | C4 | C3 | H3B | 45.2° | 60.0° |
| H4B | C4 | C5 | H5B | 91.9° | 180.0° |
| H4B | C4 | C5 | H5A | 149.7° | 59.9° |
| H4B | C4 | C3 | H3A | 76.9° | 59.9° |
| H4B | C4 | C3 | H3B | 163.8° | 180.0° |
| H5B | C5 | C6 | H6A | 147.5° | 180.0° |
| H5B | C5 | C6 | H6B | 92.5° | 59.9° |
| H5A | C5 | C6 | H6A | 29.1° | 59.9° |
| H5A | C5 | C6 | H6B | 149.2° | 179.9° |
| H6A | C6 | C7 | H7B | 150.3° | 180.0° |
| H6A | C6 | C7 | H7A | 91.4° | 59.9° |
| H6B | C6 | C7 | H7B | 30.2° | 60.0° |
| H6B | C6 | C7 | H7A | 148.6° | 180.0° |
| H15A | C15 | C14 | H14A | 80.8° | 51.7° |
| H15A | C15 | C14 | H14B | 37.7° | 67.6° |
| H15A | C15 | C16 | H16B | 31.9° | 67.7° |
| H15A | C15 | C16 | H16A | 86.7° | 51.6° |
| H15B | C15 | C14 | H14A | 161.0° | 66.1° |
| H15B | C15 | C14 | H14B | 80.5° | 174.6° |
| H15B | C15 | C16 | H16B | 150.1° | 174.3° |
| H15B | C15 | C16 | H16A | 31.5° | 66.4° |
| H17B | C17 | C16 | H16B | 48.0° | 85.9° |
| H17B | C17 | C16 | H16A | 166.6° | 33.4° |
| H17B | C17 | N18 | H18 | 124.5° | 11.8° |
| H17A | C17 | C16 | H16B | 70.1° | 153.7° |
| H17A | C17 | C16 | H16A | 48.5° | 87.1° |
| H17A | C17 | N18 | H18 | 6.4° | 132.2° |
| H1A | C1 | H1B | H1C | 120.0° | 119.9° |
| H1A | C1 | C2 | H2A | 59.8° | 60.0° |
| H1A | C1 | C2 | H2B | 59.7° | 59.9° |
| H1B | C1 | C2 | H2A | 60.3° | 60.0° |
| H1B | C1 | C2 | H2B | 179.7° | 179.9° |
| H1C | C1 | C2 | H2A | 179.7° | 179.9° |
| H1C | C1 | C2 | H2B | 60.3° | 60.0° |
| H11 | C11 | C14 | H14A | 160.6° | 85.6° |
| H11 | C11 | C14 | H14B | 42.1° | 155.1° |
| H11 | C11 | N10 | H10 | 25.4° | 144.5° |
| H2A | C2 | C3 | H3A | 73.5° | 60.0° |
| H2A | C2 | C3 | H3B | 167.2° | 180.0° |
| H2B | C2 | C3 | H3A | 45.9° | 179.9° |
| H2B | C2 | C3 | H3B | 73.3° | 60.1° |
