A1CD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C4 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N11 | sing | 1.47Å | 1.49Å | |
| C4 | C8 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C13 | C8 | sing | 1.53Å | 1.53Å | |
| N11 | C10 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N11 | H11B | sing | 1.01Å | 1.00Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 110.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C1 | C2 | H2B | 109.2° | 109.4° |
| C1 | C2 | H2A | 109.2° | 109.5° |
| C2 | O3 | C4 | 112.8° | 114.0° |
| O3 | C2 | H2B | 109.2° | 109.5° |
| O3 | C2 | H2A | 109.2° | 109.5° |
| O3 | C4 | C8 | 117.0° | 113.6° |
| O3 | C4 | C5 | 121.7° | 113.7° |
| O3 | C4 | H4 | 110.1° | 112.9° |
| C13 | C12 | N11 | 110.1° | 109.5° |
| C12 | C13 | C8 | 107.5° | 109.0° |
| C12 | C13 | H13B | 109.9° | 109.5° |
| C12 | C13 | H13A | 109.9° | 109.6° |
| C13 | C12 | H12A | 109.3° | 109.5° |
| C13 | C12 | H12B | 109.3° | 109.5° |
| C12 | N11 | C10 | 111.3° | 111.5° |
| N11 | C12 | H12A | 109.3° | 109.5° |
| N11 | C12 | H12B | 109.3° | 109.5° |
| C12 | N11 | H11B | 109.0° | 111.0° |
| C8 | C4 | C5 | 89.1° | 87.0° |
| C4 | C8 | C13 | 107.9° | 113.6° |
| C4 | C8 | C9 | 120.0° | 113.6° |
| C4 | C8 | C6 | 86.4° | 87.5° |
| C8 | C4 | H4 | 108.5° | 113.6° |
| C4 | C5 | C6 | 87.2° | 87.2° |
| C5 | C4 | H4 | 108.6° | 113.7° |
| C4 | C5 | H5A | 114.7° | 113.6° |
| C4 | C5 | H5B | 114.7° | 113.6° |
| C13 | C8 | C9 | 109.3° | 112.6° |
| C13 | C8 | C6 | 123.6° | 113.6° |
| C8 | C13 | H13B | 110.0° | 109.5° |
| C8 | C13 | H13A | 110.0° | 109.6° |
| N11 | C10 | C9 | 110.2° | 109.4° |
| N11 | C10 | H10A | 109.3° | 109.5° |
| N11 | C10 | H10B | 109.3° | 109.5° |
| C10 | N11 | H11B | 109.0° | 111.0° |
| C9 | C8 | C6 | 108.9° | 113.6° |
| C8 | C9 | C10 | 111.1° | 109.0° |
| C8 | C9 | H9B | 109.0° | 109.6° |
| C8 | C9 | H9A | 109.1° | 109.5° |
| C8 | C6 | C5 | 89.2° | 86.9° |
| C8 | C6 | O7 | 118.2° | 113.7° |
| C8 | C6 | H6 | 110.8° | 113.7° |
| C5 | C6 | O7 | 112.9° | 113.6° |
| C6 | C5 | H5A | 114.7° | 113.6° |
| C6 | C5 | H5B | 114.7° | 113.6° |
| C5 | C6 | H6 | 111.0° | 113.6° |
| C9 | C10 | H10A | 109.3° | 109.5° |
| C9 | C10 | H10B | 109.3° | 109.5° |
| C10 | C9 | H9B | 109.0° | 109.6° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| O7 | C6 | H6 | 112.6° | 112.9° |
| C6 | O7 | H7 | 109.5° | 114.0° |
| H5A | C5 | H5B | 109.5° | 112.9° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H13B | C13 | H13A | 109.5° | 109.6° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.4° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H2B | C2 | H2A | 109.5° | 109.5° |
| H9B | C9 | H9A | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | H2B | 120.2° | 119.9° |
| C1 | C2 | O3 | H2A | 120.1° | 120.0° |
| C1 | C2 | O3 | C4 | 85.2° | 180.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C1 | C2 | H2B | H2A | 119.5° | 120.0° |
| C2 | O3 | C4 | C8 | 105.7° | 150.0° |
| C2 | O3 | C4 | C5 | 147.3° | 112.6° |
| C2 | O3 | C4 | H4 | 18.6° | 18.8° |
| O3 | C2 | C1 | H1C | 180.0° | 180.0° |
| O3 | C2 | C1 | H1B | 60.0° | 59.9° |
| O3 | C2 | C1 | H1A | 60.0° | 60.0° |
| O3 | C2 | H2B | H2A | 119.5° | 120.0° |
| O3 | C4 | C8 | C5 | 125.5° | 114.5° |
| O3 | C4 | C8 | H4 | 125.1° | 130.9° |
| O3 | C4 | C5 | H4 | 129.2° | 131.0° |
| O3 | C4 | C8 | C13 | 89.0° | 155.9° |
| O3 | C4 | C8 | C9 | 37.0° | 25.4° |
| O3 | C4 | C8 | C6 | 146.8° | 89.4° |
| O3 | C4 | C5 | C6 | 142.9° | 89.4° |
| O3 | C4 | C5 | H5A | 101.1° | 156.0° |
| O3 | C4 | C5 | H5B | 26.9° | 25.2° |
| C4 | O3 | C2 | H2B | 154.6° | 60.1° |
| C4 | O3 | C2 | H2A | 34.9° | 59.9° |
| C13 | C12 | N11 | H12A | 120.1° | 120.0° |
| C13 | C12 | N11 | H12B | 120.1° | 120.0° |
| C12 | C13 | C8 | C4 | 92.2° | 77.1° |
| C12 | C13 | C8 | H13B | 119.7° | 119.8° |
| C12 | C13 | C8 | H13A | 119.7° | 120.0° |
| C13 | C12 | N11 | C10 | 31.0° | 63.5° |
| C12 | C13 | C8 | C9 | 39.9° | 53.9° |
| C12 | C13 | C8 | C6 | 170.1° | 175.1° |
| C12 | C13 | H13B | H13A | 120.9° | 120.3° |
| C13 | C12 | H12A | H12B | 119.7° | 120.0° |
| C13 | C12 | N11 | H11B | 151.3° | 172.2° |
| N11 | C12 | C13 | C8 | 72.0° | 56.9° |
| C12 | N11 | C10 | H11B | 120.3° | 124.3° |
| C12 | N11 | C10 | C9 | 34.7° | 63.5° |
| C12 | N11 | C10 | H10A | 154.8° | 176.5° |
| C12 | N11 | C10 | H10B | 85.3° | 56.5° |
| N11 | C12 | C13 | H13B | 47.7° | 176.7° |
| N11 | C12 | C13 | H13A | 168.4° | 63.0° |
| N11 | C12 | H12A | H12B | 119.7° | 120.0° |
| C8 | C4 | C5 | H4 | 109.2° | 114.5° |
| C4 | C8 | C13 | C9 | 132.1° | 131.0° |
| C4 | C8 | C13 | C6 | 97.8° | 98.0° |
| C4 | C8 | C9 | C6 | 96.9° | 98.0° |
| C8 | C4 | C5 | C6 | 21.4° | 25.1° |
| C4 | C8 | C9 | C10 | 149.3° | 77.1° |
| C4 | C8 | C6 | O7 | 94.5° | 139.7° |
| C8 | C4 | C5 | H5A | 137.4° | 89.5° |
| C8 | C4 | C5 | H5B | 94.6° | 139.7° |
| C4 | C8 | C6 | H6 | 133.4° | 89.3° |
| C4 | C8 | C13 | H13B | 148.2° | 42.7° |
| C4 | C8 | C13 | H13A | 27.5° | 162.9° |
| C4 | C8 | C9 | H9B | 90.5° | 163.0° |
| C4 | C8 | C9 | H9A | 29.0° | 42.7° |
| C5 | C4 | C8 | C13 | 145.5° | 89.5° |
| C5 | C4 | C8 | C9 | 88.5° | 139.9° |
| C4 | C5 | C6 | H5A | 116.0° | 114.6° |
| C4 | C5 | C6 | H5B | 116.0° | 114.6° |
| C4 | C5 | C6 | O7 | 99.0° | 139.6° |
| C4 | C5 | H5A | H5B | 130.6° | 131.2° |
| C4 | C5 | C6 | H6 | 133.4° | 89.5° |
| C13 | C8 | C9 | C6 | 137.7° | 131.0° |
| C13 | C8 | C6 | C5 | 130.3° | 89.6° |
| C13 | C8 | C9 | C10 | 24.0° | 53.9° |
| C13 | C8 | C6 | O7 | 14.6° | 24.9° |
| C13 | C8 | C4 | H4 | 36.2° | 25.0° |
| C13 | C8 | C6 | H6 | 117.5° | 155.9° |
| C8 | C13 | H13B | H13A | 120.9° | 120.2° |
| C8 | C13 | C12 | H12A | 48.1° | 63.1° |
| C8 | C13 | C12 | H12B | 167.9° | 177.0° |
| C13 | C8 | C9 | H9B | 144.2° | 66.0° |
| C13 | C8 | C9 | H9A | 96.3° | 173.7° |
| N11 | C10 | C9 | C8 | 65.5° | 56.9° |
| N11 | C10 | C9 | H10A | 120.1° | 120.0° |
| N11 | C10 | C9 | H10B | 120.1° | 120.0° |
| N11 | C10 | H10A | H10B | 119.7° | 120.0° |
| C10 | N11 | C12 | H12A | 89.1° | 56.5° |
| C10 | N11 | C12 | H12B | 151.1° | 176.5° |
| N11 | C10 | C9 | H9B | 174.2° | 63.0° |
| N11 | C10 | C9 | H9A | 54.7° | 176.7° |
| C9 | C8 | C6 | C5 | 99.3° | 139.9° |
| C8 | C9 | C10 | H9B | 120.2° | 119.9° |
| C8 | C9 | C10 | H9A | 120.2° | 119.8° |
| C9 | C8 | C6 | O7 | 144.9° | 105.6° |
| C9 | C8 | C4 | H4 | 162.1° | 105.5° |
| C9 | C8 | C6 | H6 | 12.8° | 25.4° |
| C8 | C9 | C10 | H10A | 174.4° | 176.9° |
| C8 | C9 | C10 | H10B | 54.6° | 63.1° |
| C9 | C8 | C13 | H13B | 79.8° | 173.7° |
| C9 | C8 | C13 | H13A | 159.6° | 66.1° |
| C8 | C9 | H9B | H9A | 119.3° | 120.2° |
| C8 | C6 | C5 | O7 | 120.4° | 114.5° |
| C8 | C6 | C5 | H6 | 112.0° | 114.6° |
| C6 | C8 | C9 | C10 | 113.8° | 175.1° |
| C8 | C6 | O7 | H6 | 131.3° | 131.4° |
| C6 | C8 | C4 | H4 | 88.1° | 139.7° |
| C8 | C6 | C5 | H5A | 137.4° | 89.5° |
| C8 | C6 | C5 | H5B | 94.6° | 139.7° |
| C6 | C8 | C13 | H13B | 50.4° | 55.3° |
| C6 | C8 | C13 | H13A | 70.3° | 64.9° |
| C6 | C8 | C9 | H9B | 6.4° | 65.0° |
| C6 | C8 | C9 | H9A | 126.0° | 55.3° |
| C8 | C6 | O7 | H7 | 180.0° | 176.8° |
| C5 | C6 | O7 | H6 | 126.6° | 131.3° |
| C6 | C5 | C4 | H4 | 87.8° | 139.6° |
| C6 | C5 | H5A | H5B | 130.6° | 131.2° |
| C5 | C6 | O7 | H7 | 77.9° | 79.5° |
| C9 | C10 | H10A | H10B | 119.6° | 120.0° |
| C10 | C9 | H9B | H9A | 119.2° | 120.2° |
| C9 | C10 | N11 | H11B | 85.5° | 172.2° |
| O7 | C6 | C5 | H5A | 17.0° | 25.1° |
| O7 | C6 | C5 | H5B | 145.0° | 105.8° |
| H4 | C4 | C5 | H5A | 28.2° | 25.0° |
| H4 | C4 | C5 | H5B | 156.2° | 105.8° |
| H5A | C5 | C6 | H6 | 110.6° | 156.0° |
| H5B | C5 | C6 | H6 | 17.4° | 25.1° |
| H6 | C6 | O7 | H7 | 48.7° | 51.8° |
| H10A | C10 | C9 | H9B | 54.1° | 57.1° |
| H10A | C10 | C9 | H9A | 65.4° | 63.3° |
| H10A | C10 | N11 | H11B | 34.6° | 52.2° |
| H10B | C10 | C9 | H9B | 65.6° | 177.1° |
| H10B | C10 | C9 | H9A | 174.8° | 56.7° |
| H10B | C10 | N11 | H11B | 154.4° | 67.8° |
| H13B | C13 | C12 | H12A | 167.8° | 56.7° |
| H13B | C13 | C12 | H12B | 72.4° | 63.2° |
| H13A | C13 | C12 | H12A | 71.6° | 177.0° |
| H13A | C13 | C12 | H12B | 48.3° | 57.0° |
| H1C | C1 | H1B | H1A | 120.0° | 120.0° |
| H1C | C1 | C2 | H2B | 59.8° | 60.0° |
| H1C | C1 | C2 | H2A | 59.8° | 60.0° |
| H1B | C1 | C2 | H2B | 60.1° | 60.0° |
| H1B | C1 | C2 | H2A | 179.8° | 180.0° |
| H1A | C1 | C2 | H2B | 179.8° | NaN° |
| H1A | C1 | C2 | H2A | 60.2° | 60.0° |
| H12A | C12 | N11 | H11B | 31.2° | 67.8° |
| H12B | C12 | N11 | H11B | 88.7° | 52.2° |
