AHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.60Å | |
| C2 | C7 | sing | 1.53Å | 1.62Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | N4 | sing | 1.47Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.63Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | P9 | sing | 1.82Å | 1.83Å | |
| C8 | P14 | sing | 1.82Å | 1.82Å | |
| C8 | O13 | sing | 1.43Å | 1.38Å | |
| O12 | P9 | sing | 1.57Å | 1.47Å | |
| P9 | O10 | sing | 1.57Å | 1.43Å | |
| P9 | O11 | doub | 1.57Å | 1.53Å | |
| P14 | O15 | sing | 1.57Å | 1.54Å | |
| P14 | O16 | sing | 1.57Å | 1.64Å | |
| P14 | O17 | doub | 1.57Å | 1.52Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| N4 | HN41 | sing | 1.01Å | 1.02Å | |
| N4 | HN42 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C7 | 125.3° | 109.5° |
| C3 | C2 | H21 | 106.7° | 109.4° |
| C3 | C2 | H22 | 106.6° | 109.5° |
| C2 | C3 | N4 | 106.3° | 109.5° |
| C2 | C3 | H31 | 113.4° | 109.5° |
| C2 | C3 | H32 | 113.4° | 109.5° |
| C7 | C2 | H21 | 106.6° | 109.5° |
| C7 | C2 | H22 | 106.6° | 109.5° |
| C2 | C7 | C8 | 132.9° | 109.5° |
| C2 | C7 | H71 | 104.1° | 109.4° |
| C2 | C7 | H72 | 104.1° | 109.4° |
| H21 | C2 | H22 | 102.9° | 109.4° |
| N4 | C3 | H31 | 113.4° | 109.4° |
| N4 | C3 | H32 | 113.4° | 109.4° |
| C3 | N4 | HN41 | 113.4° | 106.7° |
| C3 | N4 | HN42 | 106.3° | 106.7° |
| H31 | C3 | H32 | 97.1° | 109.6° |
| C8 | C7 | H71 | 104.1° | 109.5° |
| C8 | C7 | H72 | 104.1° | 109.5° |
| C7 | C8 | P9 | 102.6° | 109.5° |
| C7 | C8 | P14 | 102.1° | 109.5° |
| C7 | C8 | O13 | 86.2° | 109.5° |
| H71 | C7 | H72 | 104.7° | 109.5° |
| P9 | C8 | P14 | 108.2° | 109.5° |
| P9 | C8 | O13 | 126.4° | 109.4° |
| C8 | P9 | O12 | 107.1° | 109.5° |
| C8 | P9 | O10 | 106.6° | 109.5° |
| C8 | P9 | O11 | 93.7° | 109.5° |
| P14 | C8 | O13 | 121.6° | 109.5° |
| C8 | P14 | O15 | 112.5° | 109.5° |
| C8 | P14 | O16 | 86.1° | 109.5° |
| C8 | P14 | O17 | 104.2° | 109.5° |
| C8 | O13 | H13 | 86.2° | 106.8° |
| O12 | P9 | O10 | 104.5° | 109.5° |
| O12 | P9 | O11 | 119.5° | 109.4° |
| O10 | P9 | O11 | 123.1° | 109.5° |
| O15 | P14 | O16 | 122.9° | 109.5° |
| O15 | P14 | O17 | 108.7° | 109.5° |
| O16 | P14 | O17 | 118.4° | 109.4° |
| HN41 | N4 | HN42 | 113.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C7 | H21 | 125.3° | 120.0° |
| C3 | C2 | C7 | H22 | 125.3° | 120.0° |
| C3 | C2 | H21 | H22 | 112.1° | 120.0° |
| C2 | C3 | N4 | H31 | 125.3° | 119.9° |
| C2 | C3 | N4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 119.3° | 120.1° |
| C3 | C2 | C7 | C8 | 49.4° | 180.0° |
| C3 | C2 | C7 | H71 | 174.7° | 60.0° |
| C3 | C2 | C7 | H72 | 75.8° | 59.9° |
| C2 | C3 | N4 | HN41 | 54.7° | 66.2° |
| C2 | C3 | N4 | HN42 | 180.0° | 180.0° |
| C7 | C2 | H21 | H22 | 112.0° | 120.0° |
| C7 | C2 | C3 | N4 | 160.5° | 180.0° |
| C7 | C2 | C3 | H31 | 74.2° | 60.1° |
| C7 | C2 | C3 | H32 | 35.2° | 60.0° |
| C2 | C7 | C8 | H71 | 125.3° | 120.0° |
| C2 | C7 | C8 | H72 | 125.2° | 120.0° |
| C2 | C7 | H71 | H72 | 109.0° | 119.9° |
| C2 | C7 | C8 | P9 | 159.3° | 180.0° |
| C2 | C7 | C8 | P14 | 47.3° | 60.0° |
| C2 | C7 | C8 | O13 | 74.2° | 60.0° |
| H21 | C2 | C3 | N4 | 74.3° | 60.0° |
| H21 | C2 | C3 | H31 | 51.0° | 179.9° |
| H21 | C2 | C3 | H32 | 160.5° | 60.0° |
| H21 | C2 | C7 | C8 | 75.9° | 60.0° |
| H21 | C2 | C7 | H71 | 49.4° | 180.0° |
| H21 | C2 | C7 | H72 | 158.9° | 60.0° |
| H22 | C2 | C3 | N4 | 35.2° | 60.0° |
| H22 | C2 | C3 | H31 | 160.5° | 59.9° |
| H22 | C2 | C3 | H32 | 90.0° | 179.9° |
| H22 | C2 | C7 | C8 | 174.7° | 60.0° |
| H22 | C2 | C7 | H71 | 60.1° | 60.0° |
| H22 | C2 | C7 | H72 | 49.4° | 180.0° |
| N4 | C3 | H31 | H32 | 119.3° | 120.0° |
| C3 | N4 | HN41 | HN42 | 121.4° | 113.8° |
| H31 | C3 | N4 | HN41 | 180.0° | 173.8° |
| H31 | C3 | N4 | HN42 | 54.7° | 60.1° |
| H32 | C3 | N4 | HN41 | 70.5° | 53.8° |
| H32 | C3 | N4 | HN42 | 54.7° | 60.0° |
| C8 | C7 | H71 | H72 | 109.0° | 120.1° |
| C7 | C8 | P9 | P14 | 107.4° | 120.0° |
| C7 | C8 | P9 | O13 | 94.6° | 120.0° |
| C7 | C8 | P14 | O13 | 93.0° | 120.0° |
| C7 | C8 | P9 | O12 | 56.9° | 65.0° |
| C7 | C8 | P9 | O10 | 54.4° | 175.0° |
| C7 | C8 | P9 | O11 | 179.3° | 55.0° |
| C7 | C8 | P14 | O15 | 55.4° | 60.0° |
| C7 | C8 | P14 | O16 | 179.6° | 180.0° |
| C7 | C8 | P14 | O17 | 62.1° | 60.0° |
| C7 | C8 | O13 | H13 | 180.0° | 60.0° |
| H71 | C7 | C8 | P9 | 34.0° | 60.0° |
| H71 | C7 | C8 | P14 | 78.0° | 180.0° |
| H71 | C7 | C8 | O13 | 160.6° | 60.0° |
| H72 | C7 | C8 | P9 | 75.4° | 60.0° |
| H72 | C7 | C8 | P14 | 172.5° | 60.0° |
| H72 | C7 | C8 | O13 | 51.1° | 180.0° |
| P9 | C8 | P14 | O13 | 159.3° | 120.0° |
| C8 | P9 | O12 | O10 | 112.9° | 120.0° |
| C8 | P9 | O12 | O11 | 104.6° | 120.0° |
| C8 | P9 | O10 | O11 | 106.0° | 120.0° |
| P9 | C8 | P14 | O15 | 52.3° | 60.0° |
| P9 | C8 | P14 | O16 | 71.9° | 60.0° |
| P9 | C8 | P14 | O17 | 169.8° | 180.0° |
| P9 | C8 | O13 | H13 | 77.2° | 60.0° |
| P14 | C8 | P9 | O12 | 50.5° | 175.0° |
| P14 | C8 | P9 | O10 | 161.9° | 55.0° |
| P14 | C8 | P9 | O11 | 71.9° | 65.0° |
| C8 | P14 | O15 | O16 | 100.4° | 120.0° |
| C8 | P14 | O15 | O17 | 114.8° | 120.0° |
| C8 | P14 | O16 | O17 | 104.0° | 120.0° |
| P14 | C8 | O13 | H13 | 78.1° | 180.0° |
| O13 | C8 | P9 | O12 | 151.5° | 55.0° |
| O13 | C8 | P9 | O10 | 40.1° | 65.0° |
| O13 | C8 | P9 | O11 | 86.1° | 175.0° |
| O13 | C8 | P14 | O15 | 148.4° | 180.0° |
| O13 | C8 | P14 | O16 | 87.4° | 60.0° |
| O13 | C8 | P14 | O17 | 30.9° | 60.0° |
| O12 | P9 | O10 | O11 | 140.8° | 120.0° |
| O15 | P14 | O16 | O17 | 141.6° | 120.0° |
