DTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2B | N1' | doub | 1.32Å | 1.32Å | Aromatic |
| C2B | N2' | sing | 1.38Å | 1.35Å | |
| C2B | N3' | sing | 1.33Å | 1.36Å | Aromatic |
| C4B | C4A | sing | 1.42Å | 1.39Å | Aromatic |
| C4B | N3' | doub | 1.32Å | 1.35Å | Aromatic |
| C4B | N4' | sing | 1.38Å | 1.36Å | |
| C4A | C5B | doub | 1.40Å | 1.41Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.41Å | Aromatic |
| C5B | C6B | sing | 1.38Å | 1.40Å | Aromatic |
| C5B | H5' | sing | 1.08Å | 1.10Å | |
| C6B | C7' | doub | 1.40Å | 1.43Å | Aromatic |
| C6B | N9' | sing | 1.40Å | 1.38Å | |
| C7' | N8' | sing | 1.31Å | 1.36Å | Aromatic |
| C7' | H7' | sing | 1.08Å | 1.10Å | |
| C8A | N1' | sing | 1.34Å | 1.36Å | Aromatic |
| C8A | N8' | doub | 1.33Å | 1.35Å | Aromatic |
| C9' | C1' | sing | 1.51Å | 1.53Å | |
| C9' | N9' | sing | 1.46Å | 1.56Å | |
| C9' | HC91 | sing | 1.09Å | 1.11Å | |
| C9' | HC92 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.39Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.39Å | 1.40Å | Aromatic |
| C3' | O3' | sing | 1.36Å | 1.39Å | |
| C4' | C5' | sing | 1.39Å | 1.38Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.39Å | |
| C5' | C6' | doub | 1.39Å | 1.45Å | Aromatic |
| C5' | O5' | sing | 1.36Å | 1.39Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C31 | O3' | sing | 1.43Å | 1.44Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C41 | O4' | sing | 1.43Å | 1.44Å | |
| C41 | H411 | sing | 1.09Å | 1.11Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C41 | H413 | sing | 1.09Å | 1.11Å | |
| C51 | O5' | sing | 1.43Å | 1.46Å | |
| C51 | H511 | sing | 1.09Å | 1.12Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.11Å | |
| CN' | N9' | sing | 1.47Å | 1.47Å | |
| CN' | HCN1 | sing | 1.09Å | 1.12Å | |
| CN' | HCN2 | sing | 1.09Å | 1.12Å | |
| CN' | HCN3 | sing | 1.09Å | 1.12Å | |
| N2' | HN21 | sing | 0.97Å | 1.02Å | |
| N2' | HN22 | sing | 0.97Å | 1.02Å | |
| N4' | HN41 | sing | 0.97Å | 1.02Å | |
| N4' | HN42 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1' | C2B | N2' | 120.3° | 118.6° |
| N1' | C2B | N3' | 120.7° | 122.8° |
| C2B | N1' | C8A | 120.2° | 120.6° |
| N2' | C2B | N3' | 118.9° | 118.5° |
| C2B | N2' | HN21 | 108.3° | 120.0° |
| C2B | N2' | HN22 | 120.3° | 120.0° |
| C2B | N3' | C4B | 122.2° | 121.3° |
| C4A | C4B | N3' | 118.2° | 118.3° |
| C4A | C4B | N4' | 133.7° | 120.8° |
| C4B | C4A | C5B | 126.6° | 122.1° |
| C4B | C4A | C8A | 118.2° | 118.5° |
| N3' | C4B | N4' | 108.0° | 120.9° |
| C4B | N4' | HN41 | 103.9° | 120.0° |
| C4B | N4' | HN42 | 133.7° | 120.0° |
| C5B | C4A | C8A | 115.1° | 119.4° |
| C4A | C5B | C6B | 124.6° | 117.9° |
| C4A | C5B | H5' | 117.9° | 121.0° |
| C4A | C8A | N1' | 120.3° | 118.4° |
| C4A | C8A | N8' | 122.6° | 120.0° |
| C6B | C5B | H5' | 117.5° | 121.1° |
| C5B | C6B | C7' | 115.4° | 119.6° |
| C5B | C6B | N9' | 122.2° | 120.2° |
| C7' | C6B | N9' | 122.5° | 120.2° |
| C6B | C7' | N8' | 121.3° | 121.6° |
| C6B | C7' | H7' | 122.0° | 119.2° |
| C6B | N9' | C9' | 118.7° | 120.0° |
| C6B | N9' | CN' | 124.8° | 119.9° |
| N8' | C7' | H7' | 116.7° | 119.1° |
| C7' | N8' | C8A | 121.0° | 121.5° |
| N1' | C8A | N8' | 117.1° | 121.6° |
| C1' | C9' | N9' | 105.6° | 109.5° |
| C1' | C9' | HC91 | 113.7° | 109.5° |
| C1' | C9' | HC92 | 113.7° | 109.4° |
| C9' | C1' | C2' | 122.3° | 119.9° |
| C9' | C1' | C6' | 115.5° | 119.9° |
| N9' | C9' | HC91 | 113.7° | 109.5° |
| N9' | C9' | HC92 | 113.7° | 109.5° |
| C9' | N9' | CN' | 115.3° | 120.1° |
| HC91 | C9' | HC92 | 96.8° | 109.5° |
| C2' | C1' | C6' | 122.2° | 120.2° |
| C1' | C2' | C3' | 116.9° | 120.1° |
| C1' | C2' | H2' | 122.2° | 120.0° |
| C1' | C6' | C5' | 118.6° | 120.1° |
| C1' | C6' | H6' | 119.3° | 120.0° |
| C3' | C2' | H2' | 120.9° | 120.0° |
| C2' | C3' | C4' | 123.8° | 119.9° |
| C2' | C3' | O3' | 126.2° | 120.0° |
| C4' | C3' | O3' | 109.9° | 120.1° |
| C3' | C4' | C5' | 119.7° | 119.8° |
| C3' | C4' | O4' | 119.0° | 120.1° |
| C3' | O3' | C31 | 110.3° | 106.8° |
| C5' | C4' | O4' | 121.2° | 120.1° |
| C4' | C5' | C6' | 118.7° | 119.9° |
| C4' | C5' | O5' | 119.1° | 120.0° |
| C4' | O4' | C41 | 121.9° | 106.8° |
| C6' | C5' | O5' | 122.1° | 120.1° |
| C5' | C6' | H6' | 122.1° | 119.9° |
| C5' | O5' | C51 | 106.8° | 106.8° |
| O3' | C31 | H311 | 111.9° | 109.5° |
| O3' | C31 | H312 | 110.3° | 109.5° |
| O3' | C31 | H313 | 111.9° | 109.5° |
| H311 | C31 | H312 | 111.9° | 109.4° |
| H311 | C31 | H313 | 98.5° | 109.4° |
| H312 | C31 | H313 | 111.9° | 109.5° |
| O4' | C41 | H411 | 107.8° | 109.5° |
| O4' | C41 | H412 | 121.9° | 109.5° |
| O4' | C41 | H413 | 107.8° | 109.5° |
| H411 | C41 | H412 | 107.8° | 109.4° |
| H411 | C41 | H413 | 102.0° | 109.5° |
| H412 | C41 | H413 | 107.8° | 109.4° |
| O5' | C51 | H511 | 113.2° | 109.5° |
| O5' | C51 | H512 | 106.8° | 109.5° |
| O5' | C51 | H513 | 113.2° | 109.4° |
| H511 | C51 | H512 | 113.2° | 109.5° |
| H511 | C51 | H513 | 97.3° | 109.5° |
| H512 | C51 | H513 | 113.2° | 109.5° |
| N9' | CN' | HCN1 | 106.8° | 109.4° |
| N9' | CN' | HCN2 | 124.8° | 109.5° |
| N9' | CN' | HCN3 | 106.8° | 109.5° |
| HCN1 | CN' | HCN2 | 106.8° | 109.5° |
| HCN1 | CN' | HCN3 | 102.8° | 109.5° |
| HCN2 | CN' | HCN3 | 106.8° | 109.5° |
| HN21 | N2' | HN22 | 108.3° | 120.0° |
| HN41 | N4' | HN42 | 103.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2B | N2' | N3' | 179.2° | 180.0° |
| N1' | C2B | N3' | C4B | 1.0° | 0.0° |
| C2B | N1' | C8A | C4A | 1.8° | 0.0° |
| C2B | N1' | C8A | N8' | 179.7° | 180.0° |
| N1' | C2B | N2' | HN21 | 54.8° | 180.0° |
| N1' | C2B | N2' | HN22 | 180.0° | 0.0° |
| N2' | C2B | N3' | C4B | 178.3° | 180.0° |
| N2' | C2B | N1' | C8A | 178.7° | 180.0° |
| C2B | N2' | HN21 | HN22 | 132.1° | 180.0° |
| C2B | N3' | C4B | C4A | 2.7° | 0.0° |
| C2B | N3' | C4B | N4' | 179.8° | 179.9° |
| N3' | C2B | N1' | C8A | 0.5° | 0.0° |
| N3' | C2B | N2' | HN21 | 124.5° | 0.0° |
| N3' | C2B | N2' | HN22 | 0.8° | 180.0° |
| C4A | C4B | N3' | N4' | 177.5° | 179.9° |
| C4B | C4A | C5B | C8A | 176.8° | 179.7° |
| C4B | C4A | C5B | C6B | 178.0° | 179.8° |
| C4B | C4A | C5B | H5' | 2.0° | 0.0° |
| C4B | C4A | C8A | N1' | 3.4° | 0.0° |
| C4B | C4A | C8A | N8' | 178.1° | 180.0° |
| C4A | C4B | N4' | HN41 | 54.7° | 180.0° |
| C4A | C4B | N4' | HN42 | 180.0° | 0.1° |
| N3' | C4B | C4A | C5B | 179.5° | 179.7° |
| N3' | C4B | C4A | C8A | 3.8° | 0.0° |
| N3' | C4B | N4' | HN41 | 122.2° | 0.1° |
| N3' | C4B | N4' | HN42 | 3.1° | 180.0° |
| N4' | C4B | C4A | C5B | 2.8° | 0.2° |
| N4' | C4B | C4A | C8A | 179.5° | 179.9° |
| C4B | N4' | HN41 | HN42 | 142.6° | 179.9° |
| C4A | C5B | C6B | H5' | 180.0° | 179.8° |
| C4A | C5B | C6B | C7' | 0.0° | 0.5° |
| C4A | C5B | C6B | N9' | 179.7° | 179.8° |
| C5B | C4A | C8A | N1' | 179.5° | 179.7° |
| C5B | C4A | C8A | N8' | 1.0° | 0.3° |
| C8A | C4A | C5B | C6B | 1.2° | 0.5° |
| C8A | C4A | C5B | H5' | 178.8° | 179.7° |
| C4A | C8A | N8' | C7' | 0.4° | 0.0° |
| C4A | C8A | N1' | N8' | 178.6° | 180.0° |
| C5B | C6B | C7' | N9' | 179.7° | 179.8° |
| C5B | C6B | C7' | N8' | 1.5° | 0.2° |
| C5B | C6B | C7' | H7' | 178.5° | 179.8° |
| C5B | C6B | N9' | C9' | 157.5° | 179.8° |
| C5B | C6B | N9' | CN' | 9.2° | 0.3° |
| H5' | C5B | C6B | C7' | 180.0° | 179.7° |
| H5' | C5B | C6B | N9' | 0.3° | 0.0° |
| C6B | C7' | N8' | H7' | 180.0° | 180.0° |
| C6B | C7' | N8' | C8A | 1.7° | 0.0° |
| C7' | C6B | N9' | C9' | 22.7° | 0.0° |
| C7' | C6B | N9' | CN' | 170.5° | 180.0° |
| N9' | C6B | C7' | N8' | 178.8° | 180.0° |
| N9' | C6B | C7' | H7' | 1.2° | 0.0° |
| C6B | N9' | C9' | C1' | 82.4° | 90.0° |
| C6B | N9' | C9' | CN' | 168.0° | 180.0° |
| C6B | N9' | C9' | HC91 | 152.3° | 150.0° |
| C6B | N9' | C9' | HC92 | 42.8° | 30.0° |
| C6B | N9' | CN' | HCN1 | 54.7° | 180.0° |
| C6B | N9' | CN' | HCN2 | 180.0° | 60.0° |
| C6B | N9' | CN' | HCN3 | 54.8° | 60.0° |
| C7' | N8' | C8A | N1' | 178.1° | 180.0° |
| H7' | C7' | N8' | C8A | 178.2° | 180.0° |
| C1' | C9' | N9' | HC91 | 125.2° | 120.0° |
| C1' | C9' | N9' | HC92 | 125.3° | 119.9° |
| C1' | C9' | HC91 | HC92 | 119.6° | 119.9° |
| C9' | C1' | C2' | C6' | 179.7° | 179.9° |
| C9' | C1' | C2' | C3' | 179.8° | 180.0° |
| C9' | C1' | C2' | H2' | 0.2° | 0.1° |
| C9' | C1' | C6' | C5' | 179.1° | 180.0° |
| C9' | C1' | C6' | H6' | 0.9° | 0.1° |
| C1' | C9' | N9' | CN' | 109.6° | 90.0° |
| N9' | C9' | HC91 | HC92 | 119.6° | 120.1° |
| N9' | C9' | C1' | C2' | 16.9° | 90.0° |
| N9' | C9' | C1' | C6' | 163.4° | 89.9° |
| C9' | N9' | CN' | HCN1 | 112.4° | 0.1° |
| C9' | N9' | CN' | HCN2 | 12.8° | 119.9° |
| C9' | N9' | CN' | HCN3 | 138.1° | 120.0° |
| HC91 | C9' | C1' | C2' | 108.3° | 150.0° |
| HC91 | C9' | C1' | C6' | 71.4° | 30.1° |
| HC91 | C9' | N9' | CN' | 15.7° | 30.0° |
| HC92 | C9' | C1' | C2' | 142.2° | 30.0° |
| HC92 | C9' | C1' | C6' | 38.1° | 150.1° |
| HC92 | C9' | N9' | CN' | 125.2° | 150.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 1.2° | 0.3° |
| C1' | C2' | C3' | O3' | 179.6° | 180.0° |
| C2' | C1' | C6' | C5' | 1.2° | 0.1° |
| C2' | C1' | C6' | H6' | 178.8° | 180.0° |
| C6' | C1' | C2' | C3' | 0.5° | 0.1° |
| C6' | C1' | C2' | H2' | 179.5° | 180.0° |
| C1' | C6' | C5' | C4' | 0.3° | 0.4° |
| C1' | C6' | C5' | H6' | 180.0° | 179.8° |
| C1' | C6' | C5' | O5' | 176.8° | 180.0° |
| C2' | C3' | C4' | O3' | 178.6° | 179.7° |
| C2' | C3' | C4' | C5' | 2.0° | 0.6° |
| C2' | C3' | C4' | O4' | 179.4° | 180.0° |
| C2' | C3' | O3' | C31 | 60.4° | 0.1° |
| H2' | C2' | C3' | C4' | 178.9° | 179.7° |
| H2' | C2' | C3' | O3' | 0.5° | 0.1° |
| C3' | C4' | C5' | O4' | 178.5° | 179.4° |
| C3' | C4' | C5' | C6' | 1.2° | 0.7° |
| C3' | C4' | C5' | O5' | 178.4° | 179.8° |
| C4' | C3' | O3' | C31 | 121.0° | 179.7° |
| C3' | C4' | O4' | C41 | 139.1° | 90.5° |
| O3' | C3' | C4' | C5' | 179.3° | 179.7° |
| O3' | C3' | C4' | O4' | 0.8° | 0.3° |
| C3' | O3' | C31 | H311 | 54.8° | 180.0° |
| C3' | O3' | C31 | H312 | 180.0° | 60.1° |
| C3' | O3' | C31 | H313 | 54.7° | 60.0° |
| C4' | C5' | C6' | O5' | 177.1° | 179.6° |
| C4' | C5' | C6' | H6' | 179.7° | 179.7° |
| C5' | C4' | O4' | C41 | 42.4° | 90.1° |
| C4' | C5' | O5' | C51 | 174.3° | 179.7° |
| O4' | C4' | C5' | C6' | 179.7° | 179.9° |
| O4' | C4' | C5' | O5' | 3.1° | 0.4° |
| C4' | O4' | C41 | H411 | 54.7° | 180.0° |
| C4' | O4' | C41 | H412 | 180.0° | 60.0° |
| C4' | O4' | C41 | H413 | 54.7° | 60.0° |
| C6' | C5' | O5' | C51 | 2.8° | 0.1° |
| O5' | C5' | C6' | H6' | 3.3° | 0.2° |
| C5' | O5' | C51 | H511 | 54.7° | 180.0° |
| C5' | O5' | C51 | H512 | 180.0° | 59.9° |
| C5' | O5' | C51 | H513 | 54.7° | 60.0° |
| O3' | C31 | H311 | H312 | 124.4° | 120.0° |
| O3' | C31 | H311 | H313 | 117.8° | 120.0° |
| O3' | C31 | H312 | H313 | 125.3° | 120.1° |
| H311 | C31 | H312 | H313 | 109.4° | 119.9° |
| O4' | C41 | H411 | H412 | 133.2° | 120.0° |
| O4' | C41 | H411 | H413 | 113.4° | 120.1° |
| O4' | C41 | H412 | H413 | 125.3° | 120.0° |
| H411 | C41 | H412 | H413 | 109.4° | 120.0° |
| O5' | C51 | H511 | H512 | 121.7° | 120.0° |
| O5' | C51 | H511 | H513 | 119.2° | 120.0° |
| O5' | C51 | H512 | H513 | 125.3° | 120.0° |
| H511 | C51 | H512 | H513 | 109.5° | 120.0° |
| N9' | CN' | HCN1 | HCN2 | 135.5° | 120.0° |
| N9' | CN' | HCN1 | HCN3 | 112.2° | 119.9° |
| N9' | CN' | HCN2 | HCN3 | 125.3° | 120.0° |
| HCN1 | CN' | HCN2 | HCN3 | 109.5° | 120.0° |
