A1L2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6A | C6A | sing | 1.43Å | 1.42Å | |
| C6A | C5A | sing | 1.51Å | 1.51Å | |
| C5A | C4A | sing | 1.50Å | 1.52Å | |
| C5A | C7A | doub | 1.29Å | 1.33Å | |
| O4A | C4A | sing | 1.43Å | 1.42Å | |
| C4A | C3A | sing | 1.53Å | 1.53Å | |
| C7A | C1A | sing | 1.50Å | 1.51Å | |
| O3B | C3B | sing | 1.43Å | 1.42Å | |
| C1A | C2A | sing | 1.53Å | 1.54Å | |
| C1A | N4B | sing | 1.47Å | 1.49Å | |
| C2A | C3A | sing | 1.53Å | 1.53Å | |
| C2A | O2A | sing | 1.43Å | 1.42Å | |
| C3A | O3A | sing | 1.43Å | 1.42Å | |
| C2B | C3B | sing | 1.53Å | 1.52Å | |
| C2B | O2B | sing | 1.43Å | 1.42Å | |
| C2B | C1B | sing | 1.53Å | 1.52Å | |
| C3B | C4B | sing | 1.53Å | 1.53Å | |
| C4B | N4B | sing | 1.47Å | 1.48Å | |
| C4B | C5B | sing | 1.53Å | 1.53Å | |
| C1B | O5B | sing | 1.43Å | 1.41Å | |
| C1B | O4C | sing | 1.43Å | 1.40Å | |
| O5B | C5B | sing | 1.43Å | 1.44Å | |
| C5B | C6B | sing | 1.53Å | 1.51Å | |
| O4C | C4C | sing | 1.43Å | 1.44Å | |
| C4C | H1 | sing | 1.09Å | 1.10Å | |
| C4C | H2 | sing | 1.09Å | 1.10Å | |
| C4C | H3 | sing | 1.09Å | 1.10Å | |
| C1B | H4 | sing | 1.09Å | 1.10Å | |
| O2B | H5 | sing | 0.97Å | 0.95Å | |
| C2B | H6 | sing | 1.09Å | 1.10Å | |
| C4A | H7 | sing | 1.09Å | 1.10Å | |
| C3B | H8 | sing | 1.09Å | 1.10Å | |
| O3B | H9 | sing | 0.97Å | 0.95Å | |
| C4B | H10 | sing | 1.09Å | 1.10Å | |
| N4B | H11 | sing | 1.01Å | 1.00Å | |
| C5B | H13 | sing | 1.09Å | 1.10Å | |
| C6B | H14 | sing | 1.09Å | 1.10Å | |
| C6B | H15 | sing | 1.09Å | 1.10Å | |
| C6B | H16 | sing | 1.09Å | 1.10Å | |
| C1A | H17 | sing | 1.09Å | 1.10Å | |
| C2A | H18 | sing | 1.09Å | 1.10Å | |
| O2A | H19 | sing | 0.97Å | 0.95Å | |
| C3A | H20 | sing | 1.09Å | 1.10Å | |
| O3A | H21 | sing | 0.97Å | 0.95Å | |
| O4A | H22 | sing | 0.97Å | 0.95Å | |
| C7A | H24 | sing | 1.08Å | 1.08Å | |
| C6A | H26 | sing | 1.09Å | 1.10Å | |
| C6A | H27 | sing | 1.09Å | 1.10Å | |
| O6A | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6A | C6A | C5A | 112.4° | 109.5° |
| O6A | C6A | H26 | 108.7° | 109.4° |
| O6A | C6A | H27 | 108.7° | 109.4° |
| C6A | O6A | H28 | 109.5° | 114.0° |
| C6A | C5A | C4A | 115.5° | 117.9° |
| C6A | C5A | C7A | 123.0° | 118.0° |
| C5A | C6A | H26 | 108.7° | 109.5° |
| C5A | C6A | H27 | 108.7° | 109.5° |
| C4A | C5A | C7A | 120.6° | 124.0° |
| C5A | C4A | O4A | 112.5° | 109.2° |
| C5A | C4A | C3A | 112.0° | 110.1° |
| C5A | C4A | H7 | 106.4° | 109.4° |
| C5A | C7A | C1A | 124.1° | 124.1° |
| C5A | C7A | H24 | 117.9° | 117.9° |
| O4A | C4A | C3A | 111.7° | 109.3° |
| O4A | C4A | H7 | 107.5° | 109.4° |
| C4A | O4A | H22 | 109.5° | 114.0° |
| C4A | C3A | C2A | 108.6° | 108.5° |
| C4A | C3A | O3A | 110.1° | 109.6° |
| C3A | C4A | H7 | 106.3° | 109.3° |
| C4A | C3A | H20 | 108.3° | 109.7° |
| C7A | C1A | C2A | 110.1° | 110.2° |
| C7A | C1A | N4B | 113.8° | 109.4° |
| C7A | C1A | H17 | 106.8° | 109.2° |
| C1A | C7A | H24 | 117.9° | 118.0° |
| O3B | C3B | C2B | 109.2° | 109.5° |
| O3B | C3B | C4B | 110.7° | 109.6° |
| O3B | C3B | H8 | 109.9° | 109.6° |
| C3B | O3B | H9 | 109.5° | 114.0° |
| C2A | C1A | N4B | 112.2° | 109.4° |
| C1A | C2A | C3A | 105.1° | 108.4° |
| C1A | C2A | O2A | 112.3° | 109.6° |
| C2A | C1A | H17 | 106.4° | 109.4° |
| C1A | C2A | H18 | 107.8° | 109.7° |
| C1A | N4B | C4B | 117.7° | 111.0° |
| C1A | N4B | H11 | 107.4° | 111.0° |
| N4B | C1A | H17 | 107.0° | 109.3° |
| C3A | C2A | O2A | 114.0° | 109.6° |
| C2A | C3A | O3A | 111.7° | 109.7° |
| C3A | C2A | H18 | 108.0° | 109.7° |
| C2A | C3A | H20 | 108.3° | 109.6° |
| O2A | C2A | H18 | 109.4° | 109.8° |
| C2A | O2A | H19 | 109.5° | 114.0° |
| O3A | C3A | H20 | 109.7° | 109.8° |
| C3A | O3A | H21 | 109.5° | 114.0° |
| C3B | C2B | O2B | 110.6° | 109.5° |
| C3B | C2B | C1B | 109.8° | 109.2° |
| C2B | C3B | C4B | 110.3° | 109.0° |
| C3B | C2B | H6 | 108.9° | 109.5° |
| C2B | C3B | H8 | 108.5° | 109.5° |
| O2B | C2B | C1B | 108.3° | 109.5° |
| C2B | O2B | H5 | 109.5° | 114.0° |
| O2B | C2B | H6 | 110.3° | 109.6° |
| C2B | C1B | O5B | 111.1° | 109.4° |
| C2B | C1B | O4C | 108.1° | 109.4° |
| C2B | C1B | H4 | 108.2° | 109.5° |
| C1B | C2B | H6 | 108.9° | 109.5° |
| C3B | C4B | N4B | 112.4° | 109.5° |
| C3B | C4B | C5B | 109.7° | 109.2° |
| C4B | C3B | H8 | 108.4° | 109.5° |
| C3B | C4B | H10 | 108.6° | 109.5° |
| N4B | C4B | C5B | 108.4° | 109.5° |
| N4B | C4B | H10 | 109.3° | 109.5° |
| C4B | N4B | H11 | 107.3° | 111.0° |
| C4B | C5B | O5B | 110.1° | 109.4° |
| C4B | C5B | C6B | 113.2° | 109.5° |
| C5B | C4B | H10 | 108.5° | 109.6° |
| C4B | C5B | H13 | 108.7° | 109.5° |
| O5B | C1B | O4C | 110.1° | 109.5° |
| C1B | O5B | C5B | 114.7° | 114.1° |
| O5B | C1B | H4 | 109.6° | 109.5° |
| C1B | O4C | C4C | 116.0° | 114.0° |
| O4C | C1B | H4 | 109.7° | 109.5° |
| O5B | C5B | C6B | 105.9° | 109.5° |
| O5B | C5B | H13 | 109.9° | 109.4° |
| C6B | C5B | H13 | 108.9° | 109.5° |
| C5B | C6B | H14 | 109.5° | 109.5° |
| C5B | C6B | H15 | 109.4° | 109.5° |
| C5B | C6B | H16 | 109.5° | 109.5° |
| O4C | C4C | H1 | 109.5° | 109.5° |
| O4C | C4C | H2 | 109.4° | 109.4° |
| O4C | C4C | H3 | 109.5° | 109.5° |
| H1 | C4C | H2 | 109.5° | 109.5° |
| H1 | C4C | H3 | 109.5° | 109.5° |
| H2 | C4C | H3 | 109.5° | 109.5° |
| H14 | C6B | H15 | 109.4° | 109.5° |
| H14 | C6B | H16 | 109.5° | 109.5° |
| H15 | C6B | H16 | 109.5° | 109.4° |
| H26 | C6A | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6A | C6A | C5A | H26 | 120.5° | 120.0° |
| O6A | C6A | C5A | H27 | 120.4° | 120.0° |
| O6A | C6A | C5A | C4A | 75.0° | 180.0° |
| O6A | C6A | C5A | C7A | 93.5° | 0.0° |
| O6A | C6A | H26 | H27 | 118.7° | 119.9° |
| C6A | C5A | C4A | C7A | 168.8° | 180.0° |
| C6A | C5A | C4A | O4A | 60.5° | 77.0° |
| C6A | C5A | C4A | C3A | 172.7° | 162.9° |
| C6A | C5A | C7A | C1A | 154.4° | 179.6° |
| C6A | C5A | C4A | H7 | 56.9° | 42.7° |
| C6A | C5A | C7A | H24 | 25.6° | 0.4° |
| C5A | C6A | H26 | H27 | 118.6° | 120.1° |
| C5A | C6A | O6A | H28 | 180.0° | 179.9° |
| C5A | C4A | O4A | C3A | 127.0° | 120.6° |
| C5A | C4A | O4A | H7 | 116.8° | 119.7° |
| C5A | C4A | C3A | H7 | 115.8° | 120.2° |
| C4A | C5A | C7A | C1A | 13.5° | 0.5° |
| C5A | C4A | C3A | C2A | 46.3° | 49.4° |
| C5A | C4A | C3A | O3A | 168.9° | 70.3° |
| C5A | C4A | C3A | H20 | 71.1° | 169.1° |
| C5A | C4A | O4A | H22 | 180.0° | 59.4° |
| C4A | C5A | C7A | H24 | 166.4° | 179.6° |
| C4A | C5A | C6A | H26 | 45.4° | 60.0° |
| C4A | C5A | C6A | H27 | 164.5° | 60.0° |
| C7A | C5A | C4A | O4A | 130.6° | 103.0° |
| C7A | C5A | C4A | C3A | 3.9° | 17.1° |
| C5A | C7A | C1A | H24 | 180.0° | 180.0° |
| C5A | C7A | C1A | C2A | 12.9° | 17.1° |
| C5A | C7A | C1A | N4B | 114.1° | 137.4° |
| C7A | C5A | C4A | H7 | 111.9° | 137.3° |
| C5A | C7A | C1A | H17 | 128.0° | 103.0° |
| C7A | C5A | C6A | H26 | 146.0° | 120.0° |
| C7A | C5A | C6A | H27 | 26.9° | 120.0° |
| O4A | C4A | C3A | H7 | 117.0° | 119.7° |
| O4A | C4A | C3A | C2A | 173.5° | 70.6° |
| O4A | C4A | C3A | O3A | 63.9° | 169.7° |
| O4A | C4A | C3A | H20 | 56.1° | 49.1° |
| C4A | C3A | C2A | C1A | 71.3° | 67.4° |
| C4A | C3A | C2A | O3A | 121.7° | 119.7° |
| C4A | C3A | C2A | H20 | 117.4° | 119.7° |
| C4A | C3A | C2A | O2A | 165.4° | 52.2° |
| C4A | C3A | O3A | H20 | 119.1° | 120.5° |
| C4A | C3A | C2A | H18 | 43.7° | 172.9° |
| C4A | C3A | O3A | H21 | 180.0° | 60.1° |
| C3A | C4A | O4A | H22 | 53.0° | 180.0° |
| C7A | C1A | C2A | N4B | 127.9° | 120.2° |
| C7A | C1A | C2A | H17 | 115.4° | 120.1° |
| C7A | C1A | N4B | H17 | 117.7° | 119.5° |
| C7A | C1A | C2A | C3A | 53.5° | 49.4° |
| C7A | C1A | C2A | O2A | 177.9° | 70.2° |
| C7A | C1A | N4B | C4B | 18.7° | 85.9° |
| C7A | C1A | N4B | H11 | 139.8° | 150.2° |
| C7A | C1A | C2A | H18 | 61.6° | 169.1° |
| O3B | C3B | C2B | C4B | 121.8° | 119.9° |
| O3B | C3B | C2B | H8 | 119.7° | 120.2° |
| O3B | C3B | C2B | O2B | 64.1° | 63.2° |
| O3B | C3B | C2B | C1B | 176.5° | 176.9° |
| O3B | C3B | C4B | H8 | 120.5° | 120.3° |
| O3B | C3B | C4B | N4B | 63.6° | 63.2° |
| O3B | C3B | C4B | C5B | 175.8° | 176.9° |
| O3B | C3B | C2B | H6 | 57.3° | 57.0° |
| O3B | C3B | C4B | H10 | 57.4° | 56.9° |
| C2A | C1A | N4B | H17 | 116.4° | 119.7° |
| C1A | C2A | C3A | O2A | 123.3° | 119.6° |
| C1A | C2A | C3A | H18 | 114.9° | 119.7° |
| C1A | C2A | O2A | H18 | 119.6° | 120.6° |
| C1A | C2A | C3A | O3A | 167.1° | 52.3° |
| C2A | C1A | N4B | C4B | 144.5° | 153.4° |
| C2A | C1A | N4B | H11 | 94.3° | 29.5° |
| C1A | C2A | O2A | H19 | 180.0° | 180.0° |
| C1A | C2A | C3A | H20 | 46.2° | 172.9° |
| C2A | C1A | C7A | H24 | 167.2° | 162.9° |
| N4B | C1A | C2A | C3A | 74.4° | 169.6° |
| N4B | C1A | C2A | O2A | 50.0° | 50.0° |
| C1A | N4B | C4B | C3B | 92.8° | 91.2° |
| C1A | N4B | C4B | H11 | 121.2° | 123.9° |
| C1A | N4B | C4B | C5B | 145.9° | 149.1° |
| C1A | N4B | C4B | H10 | 27.8° | 29.0° |
| N4B | C1A | C2A | H18 | 170.6° | 70.7° |
| N4B | C1A | C7A | H24 | 65.9° | 42.7° |
| C3A | C2A | O2A | H18 | 121.0° | 120.5° |
| C2A | C3A | O3A | H20 | 120.1° | 120.5° |
| C2A | C3A | C4A | H7 | 69.5° | 169.6° |
| C3A | C2A | C1A | H17 | 168.9° | 70.7° |
| C3A | C2A | O2A | H19 | 60.6° | 61.1° |
| C2A | C3A | O3A | H21 | 59.3° | 179.0° |
| O2A | C2A | C3A | O3A | 43.8° | 171.9° |
| O2A | C2A | C1A | H17 | 66.7° | 169.7° |
| O2A | C2A | C3A | H20 | 77.2° | 67.5° |
| O3A | C3A | C4A | H7 | 53.1° | 49.9° |
| O3A | C3A | C2A | H18 | 78.0° | 67.4° |
| C3B | C2B | O2B | C1B | 120.4° | 119.7° |
| C3B | C2B | O2B | H6 | 120.5° | 120.1° |
| C3B | C2B | C1B | H6 | 119.2° | 119.9° |
| C2B | C3B | C4B | H8 | 118.6° | 119.8° |
| C2B | C3B | C4B | N4B | 175.5° | 176.9° |
| C2B | C3B | C4B | C5B | 54.9° | 57.0° |
| C3B | C2B | C1B | O5B | 55.6° | 57.6° |
| C3B | C2B | C1B | O4C | 65.3° | 62.4° |
| C3B | C2B | C1B | H4 | 175.9° | 177.6° |
| C3B | C2B | O2B | H5 | 180.0° | 180.0° |
| C2B | C3B | O3B | H9 | 180.0° | 59.9° |
| C2B | C3B | C4B | H10 | 63.5° | 63.0° |
| O2B | C2B | C1B | H6 | 119.9° | 120.2° |
| O2B | C2B | C3B | C4B | 174.2° | 176.9° |
| O2B | C2B | C1B | O5B | 176.4° | 177.5° |
| O2B | C2B | C1B | O4C | 55.5° | 57.5° |
| O2B | C2B | C1B | H4 | 63.2° | 62.5° |
| O2B | C2B | C3B | H8 | 55.6° | 57.0° |
| C1B | C2B | C3B | C4B | 54.7° | 56.9° |
| C2B | C1B | O5B | O4C | 119.7° | 120.0° |
| C2B | C1B | O5B | H4 | 119.5° | 120.0° |
| C2B | C1B | O4C | H4 | 117.8° | 120.0° |
| C2B | C1B | O5B | C5B | 58.7° | 61.2° |
| C2B | C1B | O4C | C4C | 145.2° | 170.0° |
| C1B | C2B | O2B | H5 | 59.6° | 60.3° |
| C1B | C2B | C3B | H8 | 63.8° | 62.9° |
| C3B | C4B | N4B | C5B | 121.3° | 119.7° |
| C3B | C4B | N4B | H10 | 120.6° | 120.1° |
| C3B | C4B | C5B | H10 | 118.5° | 120.0° |
| C3B | C4B | C5B | O5B | 55.0° | 57.6° |
| C3B | C4B | C5B | C6B | 173.4° | 177.6° |
| C4B | C3B | C2B | H6 | 64.5° | 62.9° |
| C4B | C3B | O3B | H9 | 58.5° | 179.5° |
| C3B | C4B | N4B | H11 | 28.4° | 32.8° |
| C3B | C4B | C5B | H13 | 65.5° | 62.3° |
| N4B | C4B | C5B | H10 | 118.6° | 120.1° |
| N4B | C4B | C5B | O5B | 178.0° | 177.5° |
| N4B | C4B | C5B | C6B | 63.6° | 62.5° |
| N4B | C4B | C3B | H8 | 56.9° | 57.1° |
| N4B | C4B | C5B | H13 | 57.5° | 57.6° |
| C4B | N4B | C1A | H17 | 99.1° | 33.7° |
| C4B | C5B | O5B | C1B | 58.4° | 61.2° |
| C4B | C5B | O5B | C6B | 122.7° | 120.0° |
| C4B | C5B | O5B | H13 | 119.8° | 120.0° |
| C4B | C5B | C6B | H13 | 121.1° | 120.1° |
| C5B | C4B | C3B | H8 | 63.7° | 62.8° |
| C5B | C4B | N4B | H11 | 93.0° | 86.9° |
| C4B | C5B | C6B | H14 | 180.0° | 64.4° |
| C4B | C5B | C6B | H15 | 60.0° | 175.5° |
| C4B | C5B | C6B | H16 | 60.0° | 55.6° |
| O5B | C1B | O4C | H4 | 120.7° | 120.0° |
| C1B | O5B | C5B | C6B | 178.9° | 178.9° |
| O5B | C1B | O4C | C4C | 93.2° | 70.0° |
| O5B | C1B | C2B | H6 | 63.6° | 62.3° |
| C1B | O5B | C5B | H13 | 61.4° | 58.8° |
| O4C | C1B | O5B | C5B | 61.0° | 58.8° |
| C1B | O4C | C4C | H1 | 180.0° | 60.0° |
| C1B | O4C | C4C | H2 | 60.0° | 180.0° |
| C1B | O4C | C4C | H3 | 60.0° | 60.0° |
| O4C | C1B | C2B | H6 | 175.5° | 177.7° |
| O5B | C5B | C6B | H13 | 118.2° | 120.0° |
| C5B | O5B | C1B | H4 | 178.2° | 178.8° |
| O5B | C5B | C4B | H10 | 63.4° | 62.4° |
| O5B | C5B | C6B | H14 | 59.3° | 55.5° |
| O5B | C5B | C6B | H15 | 179.3° | 64.5° |
| O5B | C5B | C6B | H16 | 60.7° | 175.5° |
| C6B | C5B | C4B | H10 | 54.9° | 57.6° |
| C5B | C6B | H14 | H15 | 120.0° | 120.1° |
| C5B | C6B | H14 | H16 | 120.0° | 120.0° |
| C5B | C6B | H15 | H16 | 120.0° | 120.0° |
| O4C | C4C | H1 | H2 | 120.0° | 120.0° |
| O4C | C4C | H1 | H3 | 120.0° | 120.0° |
| O4C | C4C | H2 | H3 | 120.0° | 120.0° |
| C4C | O4C | C1B | H4 | 27.4° | 50.0° |
| H1 | C4C | H2 | H3 | 120.0° | 120.0° |
| H4 | C1B | C2B | H6 | 56.7° | 57.7° |
| H5 | O2B | C2B | H6 | 59.5° | 59.8° |
| H6 | C2B | C3B | H8 | 177.0° | 177.2° |
| H7 | C4A | C3A | H20 | 173.1° | 70.6° |
| H7 | C4A | O4A | H22 | 63.2° | 60.3° |
| H8 | C3B | O3B | H9 | 61.2° | 60.2° |
| H8 | C3B | C4B | H10 | 177.9° | 177.1° |
| H10 | C4B | N4B | H11 | 148.9° | 152.9° |
| H10 | C4B | C5B | H13 | 176.1° | 177.7° |
| H11 | N4B | C1A | H17 | 22.1° | 90.3° |
| H13 | C5B | C6B | H14 | 58.9° | 175.5° |
| H13 | C5B | C6B | H15 | 61.0° | 55.4° |
| H13 | C5B | C6B | H16 | 178.9° | 64.5° |
| H14 | C6B | H15 | H16 | 120.0° | 120.0° |
| H17 | C1A | C2A | H18 | 53.8° | 49.0° |
| H17 | C1A | C7A | H24 | 52.0° | 76.9° |
| H18 | C2A | O2A | H19 | 60.4° | 59.5° |
| H18 | C2A | C3A | H20 | 161.1° | 53.2° |
| H20 | C3A | O3A | H21 | 60.9° | 60.5° |
| H26 | C6A | O6A | H28 | 59.5° | 60.0° |
| H27 | C6A | O6A | H28 | 59.6° | 59.9° |
