DEA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.47Å | |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C1' | C2' | sing | 1.53Å | 1.54Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C2' | C3' | sing | 1.53Å | 1.54Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO'2 | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C4' | sing | 1.51Å | 1.54Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO'3 | sing | 0.97Å | 0.95Å | |
| C4' | O | doub | 1.21Å | 1.26Å | |
| C4' | OXT | sing | 1.34Å | 1.25Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 105.7° | 107.4° |
| C8 | N9 | C1' | 127.5° | 126.3° |
| N9 | C8 | N7 | 114.4° | 110.0° |
| N9 | C8 | H8 | 124.5° | 125.1° |
| C4 | N9 | C1' | 126.8° | 126.3° |
| N9 | C4 | C5 | 105.9° | 106.0° |
| N9 | C4 | N3 | 127.3° | 134.9° |
| N9 | C1' | C2' | 112.1° | 109.5° |
| N9 | C1' | H1'1 | 111.3° | 109.5° |
| N9 | C1' | H1'2 | 111.2° | 109.5° |
| N7 | C8 | H8 | 121.0° | 125.0° |
| C8 | N7 | C5 | 104.0° | 109.4° |
| N7 | C5 | C6 | 133.2° | 134.6° |
| N7 | C5 | C4 | 110.0° | 107.1° |
| C6 | C5 | C4 | 116.8° | 118.2° |
| C5 | C6 | N6 | 125.3° | 120.8° |
| C5 | C6 | N1 | 117.3° | 118.4° |
| C5 | C4 | N3 | 126.9° | 119.1° |
| N6 | C6 | N1 | 117.4° | 120.8° |
| C6 | N6 | HN61 | 125.2° | 120.0° |
| C6 | N6 | HN62 | 106.6° | 120.0° |
| C6 | N1 | C2 | 119.6° | 121.2° |
| HN61 | N6 | HN62 | 106.7° | 120.0° |
| N1 | C2 | N3 | 128.0° | 122.5° |
| N1 | C2 | H2 | 116.9° | 118.8° |
| N3 | C2 | H2 | 115.2° | 118.7° |
| C2 | N3 | C4 | 111.5° | 120.6° |
| C2' | C1' | H1'1 | 111.2° | 109.4° |
| C2' | C1' | H1'2 | 111.2° | 109.5° |
| C1' | C2' | O2' | 108.9° | 109.5° |
| C1' | C2' | C3' | 112.0° | 109.5° |
| C1' | C2' | H2' | 107.7° | 109.5° |
| H1'1 | C1' | H1'2 | 99.2° | 109.5° |
| O2' | C2' | C3' | 108.1° | 109.5° |
| O2' | C2' | H2' | 111.6° | 109.5° |
| C2' | O2' | HO'2 | 108.9° | 106.8° |
| C3' | C2' | H2' | 108.5° | 109.4° |
| C2' | C3' | O3' | 110.9° | 109.5° |
| C2' | C3' | C4' | 112.9° | 109.5° |
| C2' | C3' | H3' | 105.5° | 109.4° |
| O3' | C3' | C4' | 107.6° | 109.5° |
| O3' | C3' | H3' | 111.0° | 109.4° |
| C3' | O3' | HO'3 | 111.0° | 106.8° |
| C4' | C3' | H3' | 108.9° | 109.5° |
| C3' | C4' | O | 116.8° | 120.0° |
| C3' | C4' | OXT | 117.8° | 120.0° |
| O | C4' | OXT | 125.4° | 120.0° |
| C4' | OXT | HXT | 117.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | C1' | 179.9° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.2° | 0.2° |
| C8 | N9 | C4 | C5 | 0.0° | 0.3° |
| C8 | N9 | C4 | N3 | 179.7° | 180.0° |
| C8 | N9 | C1' | C2' | 118.0° | 90.0° |
| C8 | N9 | C1' | H1'1 | 7.2° | 150.0° |
| C8 | N9 | C1' | H1'2 | 116.8° | 30.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.4° |
| N9 | C4 | C5 | C6 | 179.9° | 179.7° |
| N9 | C4 | C5 | N3 | 179.7° | 179.8° |
| N9 | C4 | N3 | C2 | 179.7° | 180.0° |
| C4 | N9 | C1' | C2' | 61.9° | 90.0° |
| C4 | N9 | C1' | H1'1 | 172.9° | 30.0° |
| C4 | N9 | C1' | H1'2 | 63.3° | 150.0° |
| C1' | N9 | C8 | N7 | 179.7° | 179.9° |
| C1' | N9 | C8 | H8 | 0.3° | 0.0° |
| C1' | N9 | C4 | C5 | 179.9° | 179.7° |
| C1' | N9 | C4 | N3 | 0.4° | 0.0° |
| N9 | C1' | C2' | H1'1 | 125.3° | 120.0° |
| N9 | C1' | C2' | H1'2 | 125.2° | 120.0° |
| N9 | C1' | H1'1 | H1'2 | 117.2° | 120.0° |
| N9 | C1' | C2' | O2' | 60.6° | 60.0° |
| N9 | C1' | C2' | C3' | 179.8° | 180.0° |
| N9 | C1' | C2' | H2' | 60.6° | 60.0° |
| C8 | N7 | C5 | C6 | 180.0° | 179.5° |
| C8 | N7 | C5 | C4 | 0.2° | 0.4° |
| H8 | C8 | N7 | C5 | 179.8° | 179.7° |
| N7 | C5 | C6 | C4 | 179.8° | 179.0° |
| N7 | C5 | C6 | N6 | 0.2° | 0.6° |
| N7 | C5 | C6 | N1 | 179.7° | 179.5° |
| N7 | C5 | C4 | N3 | 179.8° | 179.8° |
| C5 | C6 | N6 | N1 | 179.5° | 179.9° |
| C5 | C6 | N6 | HN61 | 179.9° | 179.7° |
| C5 | C6 | N6 | HN62 | 54.7° | 0.4° |
| C5 | C6 | N1 | C2 | 0.4° | 0.2° |
| C6 | C5 | C4 | N3 | 0.3° | 0.6° |
| C4 | C5 | C6 | N6 | 180.0° | 179.6° |
| C4 | C5 | C6 | N1 | 0.5° | 0.5° |
| C5 | C4 | N3 | C2 | 0.1° | 0.3° |
| C6 | N6 | HN61 | HN62 | 125.3° | 179.9° |
| N6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.4° | 0.2° |
| N1 | C6 | N6 | HN62 | 125.8° | 179.7° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| C6 | N1 | C2 | H2 | 179.8° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| H2 | C2 | N3 | C4 | 180.0° | 180.0° |
| C2' | C1' | H1'1 | H1'2 | 117.1° | 120.0° |
| C1' | C2' | O2' | C3' | 122.0° | 120.0° |
| C1' | C2' | O2' | H2' | 118.8° | 120.0° |
| C1' | C2' | C3' | H2' | 118.7° | 120.0° |
| C1' | C2' | O2' | HO'2 | 180.0° | 60.0° |
| C1' | C2' | C3' | O3' | 60.2° | 60.0° |
| C1' | C2' | C3' | C4' | 178.9° | 180.0° |
| C1' | C2' | C3' | H3' | 60.0° | 60.0° |
| H1'1 | C1' | C2' | O2' | 64.7° | 60.0° |
| H1'1 | C1' | C2' | C3' | 54.9° | 60.0° |
| H1'1 | C1' | C2' | H2' | 174.2° | 180.0° |
| H1'2 | C1' | C2' | O2' | 174.2° | 180.0° |
| H1'2 | C1' | C2' | C3' | 54.6° | 60.0° |
| H1'2 | C1' | C2' | H2' | 64.6° | 60.0° |
| O2' | C2' | C3' | H2' | 121.2° | 120.0° |
| O2' | C2' | C3' | O3' | 179.7° | 180.0° |
| O2' | C2' | C3' | C4' | 58.8° | 60.0° |
| O2' | C2' | C3' | H3' | 60.0° | 60.1° |
| C3' | C2' | O2' | HO'2 | 58.0° | 60.0° |
| C2' | C3' | O3' | C4' | 124.0° | 120.1° |
| C2' | C3' | O3' | H3' | 116.9° | 119.9° |
| C2' | C3' | C4' | H3' | 116.8° | 120.0° |
| C2' | C3' | O3' | HO'3 | 180.0° | 60.1° |
| C2' | C3' | C4' | O | 150.3° | 120.0° |
| C2' | C3' | C4' | OXT | 29.2° | 59.9° |
| H2' | C2' | O2' | HO'2 | 61.2° | 180.0° |
| H2' | C2' | C3' | O3' | 58.5° | 60.0° |
| H2' | C2' | C3' | C4' | 62.4° | 60.0° |
| H2' | C2' | C3' | H3' | 178.8° | 180.0° |
| O3' | C3' | C4' | H3' | 120.4° | 120.0° |
| O3' | C3' | C4' | O | 86.9° | 0.0° |
| O3' | C3' | C4' | OXT | 93.6° | 179.9° |
| C4' | C3' | O3' | HO'3 | 56.0° | 60.0° |
| C3' | C4' | O | OXT | 179.4° | 179.9° |
| C3' | C4' | OXT | HXT | 180.0° | 180.0° |
| H3' | C3' | O3' | HO'3 | 63.1° | 180.0° |
| H3' | C3' | C4' | O | 33.5° | 120.0° |
| H3' | C3' | C4' | OXT | 146.0° | 60.1° |
| O | C4' | OXT | HXT | 0.6° | 0.1° |
