DA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C1 | O1 | doub | 1.21Å | 1.29Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | N2 | sing | 1.41Å | 1.36Å | |
| O3 | C4 | sing | 1.44Å | 1.41Å | |
| O4 | C7 | doub | 1.22Å | 1.21Å | |
| N2 | C6 | doub | 1.29Å | 1.27Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.52Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.47Å | 1.51Å | |
| C7 | O5 | sing | 1.35Å | 1.23Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 111.8° | 106.7° |
| C2 | N1 | HN12 | 111.3° | 106.7° |
| N1 | C2 | C1 | 111.8° | 109.5° |
| N1 | C2 | C3 | 109.9° | 109.5° |
| N1 | C2 | H2 | 109.2° | 109.4° |
| HN11 | N1 | HN12 | 111.3° | 106.7° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C1 | C2 | H2 | 104.9° | 109.5° |
| C2 | C1 | O1 | 119.5° | 120.0° |
| C2 | C1 | O2 | 119.8° | 120.0° |
| C3 | C2 | H2 | 107.0° | 109.4° |
| C2 | C3 | C4 | 114.7° | 109.5° |
| C2 | C3 | H31 | 110.3° | 109.4° |
| C2 | C3 | H32 | 110.3° | 109.5° |
| O1 | C1 | O2 | 120.7° | 120.0° |
| C1 | O2 | HO2 | 119.9° | 120.0° |
| N2 | O3 | C4 | 113.4° | 107.5° |
| O3 | N2 | C6 | 109.4° | 112.9° |
| O3 | C4 | C3 | 103.1° | 111.0° |
| O3 | C4 | C5 | 103.0° | 101.8° |
| O3 | C4 | H4 | 118.2° | 111.0° |
| O4 | C7 | C6 | 118.0° | 120.0° |
| O4 | C7 | O5 | 119.8° | 119.9° |
| N2 | C6 | C5 | 113.4° | 108.2° |
| N2 | C6 | C7 | 124.7° | 125.8° |
| C4 | C3 | H31 | 110.3° | 109.5° |
| C4 | C3 | H32 | 110.3° | 109.4° |
| C3 | C4 | C5 | 111.8° | 111.0° |
| C3 | C4 | H4 | 110.2° | 110.9° |
| H31 | C3 | H32 | 99.9° | 109.4° |
| C5 | C4 | H4 | 110.3° | 110.9° |
| C4 | C5 | C6 | 100.7° | 102.6° |
| C4 | C5 | H51 | 115.5° | 110.8° |
| C4 | C5 | H52 | 115.5° | 110.7° |
| C6 | C5 | H51 | 115.6° | 110.8° |
| C6 | C5 | H52 | 115.6° | 110.8° |
| C5 | C6 | C7 | 121.9° | 125.9° |
| H51 | C5 | H52 | 94.9° | 110.8° |
| C6 | C7 | O5 | 122.2° | 120.1° |
| C7 | O5 | HO5 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 125.2° | 113.8° |
| N1 | C2 | C1 | C3 | 125.2° | 120.0° |
| N1 | C2 | C1 | H2 | 118.2° | 120.0° |
| N1 | C2 | C3 | H2 | 118.4° | 119.9° |
| N1 | C2 | C1 | O1 | 10.5° | 30.1° |
| N1 | C2 | C1 | O2 | 169.2° | 150.0° |
| N1 | C2 | C3 | C4 | 94.3° | 60.0° |
| N1 | C2 | C3 | H31 | 31.0° | 60.1° |
| N1 | C2 | C3 | H32 | 140.5° | 180.0° |
| HN11 | N1 | C2 | C1 | 180.0° | 173.8° |
| HN11 | N1 | C2 | C3 | 52.6° | 53.7° |
| HN11 | N1 | C2 | H2 | 64.5° | 66.2° |
| HN12 | N1 | C2 | C1 | 54.8° | 60.0° |
| HN12 | N1 | C2 | C3 | 72.6° | 60.1° |
| HN12 | N1 | C2 | H2 | 170.4° | 179.9° |
| C1 | C2 | C3 | H2 | 115.3° | 120.0° |
| C2 | C1 | O1 | O2 | 179.7° | 179.9° |
| C2 | C1 | O2 | HO2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 139.5° | 180.0° |
| C1 | C2 | C3 | H31 | 95.2° | 60.0° |
| C1 | C2 | C3 | H32 | 14.2° | 60.0° |
| C3 | C2 | C1 | O1 | 135.7° | 90.0° |
| C3 | C2 | C1 | O2 | 44.0° | 90.0° |
| C2 | C3 | C4 | O3 | 49.5° | 64.5° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.1° | 120.0° |
| C2 | C3 | C4 | C5 | 60.4° | 176.9° |
| C2 | C3 | C4 | H4 | 176.5° | 59.3° |
| H2 | C2 | C1 | O1 | 107.7° | 150.0° |
| H2 | C2 | C1 | O2 | 72.6° | 30.1° |
| H2 | C2 | C3 | C4 | 24.1° | 60.0° |
| H2 | C2 | C3 | H31 | 149.4° | 180.0° |
| H2 | C2 | C3 | H32 | 101.1° | 60.0° |
| O1 | C1 | O2 | HO2 | 0.3° | 0.0° |
| N2 | O3 | C4 | C3 | 113.3° | 143.5° |
| N2 | O3 | C4 | C5 | 3.1° | 25.3° |
| N2 | O3 | C4 | H4 | 124.9° | 92.7° |
| O3 | N2 | C6 | C5 | 2.7° | 0.2° |
| O3 | N2 | C6 | C7 | 178.1° | 179.7° |
| C4 | O3 | N2 | C6 | 3.8° | 17.4° |
| O3 | C4 | C3 | C5 | 109.9° | 112.5° |
| O3 | C4 | C3 | H4 | 127.0° | 123.8° |
| O3 | C4 | C3 | H31 | 75.8° | 175.5° |
| O3 | C4 | C3 | H32 | 174.8° | 55.6° |
| O3 | C4 | C5 | H4 | 127.0° | 118.1° |
| O3 | C4 | C5 | C6 | 1.3° | 24.2° |
| O3 | C4 | C5 | H51 | 123.9° | 142.5° |
| O3 | C4 | C5 | H52 | 126.6° | 94.1° |
| O4 | C7 | C6 | N2 | 176.1° | 179.9° |
| O4 | C7 | C6 | C5 | 3.0° | 0.1° |
| O4 | C7 | C6 | O5 | 178.7° | 179.9° |
| O4 | C7 | O5 | HO5 | 180.0° | 0.0° |
| N2 | C6 | C5 | C4 | 0.8° | 15.4° |
| N2 | C6 | C5 | C7 | 179.3° | 179.9° |
| N2 | C6 | C5 | H51 | 126.0° | 133.8° |
| N2 | C6 | C5 | H52 | 124.5° | 102.8° |
| N2 | C6 | C7 | O5 | 5.1° | 0.1° |
| C4 | C3 | H31 | H32 | 116.1° | 119.9° |
| C3 | C4 | C5 | H4 | 123.0° | 123.7° |
| C3 | C4 | C5 | C6 | 108.6° | 142.4° |
| C3 | C4 | C5 | H51 | 126.1° | 99.3° |
| C3 | C4 | C5 | H52 | 16.6° | 24.1° |
| H31 | C3 | C4 | C5 | 174.3° | 63.0° |
| H31 | C3 | C4 | H4 | 51.2° | 60.7° |
| H32 | C3 | C4 | C5 | 64.9° | 56.9° |
| H32 | C3 | C4 | H4 | 58.2° | 179.4° |
| C4 | C5 | C6 | H51 | 125.3° | 118.3° |
| C4 | C5 | C6 | H52 | 125.3° | 118.2° |
| C4 | C5 | H51 | H52 | 121.4° | 123.4° |
| C4 | C5 | C6 | C7 | 180.0° | 164.7° |
| H4 | C4 | C5 | C6 | 128.3° | 93.9° |
| H4 | C4 | C5 | H51 | 3.1° | 24.4° |
| H4 | C4 | C5 | H52 | 106.4° | 147.8° |
| C6 | C5 | H51 | H52 | 121.4° | 123.4° |
| C5 | C6 | C7 | O5 | 175.7° | 180.0° |
| H51 | C5 | C6 | C7 | 54.7° | 46.4° |
| H52 | C5 | C6 | C7 | 54.8° | 77.1° |
| C6 | C7 | O5 | HO5 | 1.3° | 179.9° |
