COQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2B | N1' | doub | 1.32Å | 1.35Å | Aromatic |
| C2B | N2' | sing | 1.38Å | 1.36Å | |
| C2B | N3' | sing | 1.33Å | 1.35Å | Aromatic |
| C4B | C4A | sing | 1.42Å | 1.41Å | Aromatic |
| C4B | N3' | doub | 1.32Å | 1.35Å | Aromatic |
| C4B | N4' | sing | 1.38Å | 1.36Å | |
| C4A | C5B | doub | 1.40Å | 1.43Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.41Å | Aromatic |
| C5B | C6B | sing | 1.39Å | 1.41Å | Aromatic |
| C5B | H5' | sing | 1.08Å | 1.10Å | |
| C6B | C7' | doub | 1.40Å | 1.42Å | Aromatic |
| C6B | N9' | sing | 1.40Å | 1.38Å | |
| C7' | N8' | sing | 1.31Å | 1.39Å | Aromatic |
| C7' | H7' | sing | 1.08Å | 1.10Å | |
| C8A | N1' | sing | 1.34Å | 1.36Å | Aromatic |
| C8A | N8' | doub | 1.33Å | 1.37Å | Aromatic |
| C9' | C1' | sing | 1.51Å | 1.54Å | |
| C9' | N9' | sing | 1.47Å | 1.46Å | |
| C9' | H9'1 | sing | 1.09Å | 1.12Å | |
| C9' | H9'2 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.41Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.42Å | Aromatic |
| C2' | C3' | sing | 1.39Å | 1.41Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.39Å | 1.40Å | Aromatic |
| C3' | O3' | sing | 1.36Å | 1.41Å | |
| C4' | C5' | sing | 1.39Å | 1.38Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.39Å | 1.38Å | Aromatic |
| C5' | O5' | sing | 1.36Å | 1.41Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C31 | O3' | sing | 1.43Å | 1.43Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.12Å | |
| C51 | O5' | sing | 1.43Å | 1.47Å | |
| C51 | H511 | sing | 1.09Å | 1.11Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.12Å | |
| CN' | N9' | sing | 1.46Å | 1.46Å | |
| CN' | HCN1 | sing | 1.09Å | 1.11Å | |
| CN' | HCN2 | sing | 1.09Å | 1.11Å | |
| 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' | 128.6° | 118.6° |
| N1' | C2B | N3' | 117.3° | 122.8° |
| C2B | N1' | C8A | 121.0° | 120.6° |
| N2' | C2B | N3' | 113.9° | 118.6° |
| C2B | N2' | HN21 | 105.5° | 120.0° |
| C2B | N2' | HN22 | 128.6° | 120.0° |
| C2B | N3' | C4B | 125.9° | 121.3° |
| C4A | C4B | N3' | 117.0° | 118.3° |
| C4A | C4B | N4' | 129.5° | 120.8° |
| C4B | C4A | C5B | 122.6° | 122.0° |
| C4B | C4A | C8A | 117.4° | 118.6° |
| N3' | C4B | N4' | 113.4° | 120.8° |
| C4B | N4' | HN41 | 105.2° | 120.0° |
| C4B | N4' | HN42 | 129.5° | 120.1° |
| C5B | C4A | C8A | 120.0° | 119.4° |
| C4A | C5B | C6B | 120.0° | 117.9° |
| C4A | C5B | H5' | 120.5° | 121.1° |
| C4A | C8A | N1' | 121.2° | 118.5° |
| C4A | C8A | N8' | 120.7° | 120.0° |
| C6B | C5B | H5' | 119.4° | 121.0° |
| C5B | C6B | C7' | 116.6° | 119.5° |
| C5B | C6B | N9' | 121.2° | 120.2° |
| C7' | C6B | N9' | 122.0° | 120.2° |
| C6B | C7' | N8' | 123.7° | 121.7° |
| C6B | C7' | H7' | 119.1° | 119.2° |
| C6B | N9' | C9' | 112.9° | 120.0° |
| C6B | N9' | CN' | 127.5° | 120.0° |
| N8' | C7' | H7' | 117.2° | 119.1° |
| C7' | N8' | C8A | 118.8° | 121.5° |
| N1' | C8A | N8' | 118.1° | 121.6° |
| C1' | C9' | N9' | 114.6° | 109.5° |
| C1' | C9' | H9'1 | 110.3° | 109.5° |
| C1' | C9' | H9'2 | 110.4° | 109.5° |
| C9' | C1' | C2' | 125.2° | 120.0° |
| C9' | C1' | C6' | 117.3° | 119.9° |
| N9' | C9' | H9'1 | 110.4° | 109.5° |
| N9' | C9' | H9'2 | 110.3° | 109.4° |
| C9' | N9' | CN' | 119.5° | 120.0° |
| H9'1 | C9' | H9'2 | 99.9° | 109.5° |
| C2' | C1' | C6' | 117.2° | 120.1° |
| C1' | C2' | C3' | 119.2° | 120.1° |
| C1' | C2' | H2' | 120.2° | 120.0° |
| C1' | C6' | C5' | 121.8° | 120.1° |
| C1' | C6' | H6' | 120.6° | 120.0° |
| C3' | C2' | H2' | 120.6° | 119.9° |
| C2' | C3' | C4' | 122.3° | 119.9° |
| C2' | C3' | O3' | 122.6° | 120.1° |
| C4' | C3' | O3' | 114.9° | 120.0° |
| C3' | C4' | C5' | 117.8° | 119.9° |
| C3' | C4' | H4' | 121.9° | 120.0° |
| C3' | O3' | C31 | 125.0° | 106.8° |
| C5' | C4' | H4' | 120.3° | 120.1° |
| C4' | C5' | C6' | 121.2° | 120.0° |
| C4' | C5' | O5' | 115.9° | 120.0° |
| C6' | C5' | O5' | 122.4° | 120.0° |
| C5' | C6' | H6' | 117.6° | 120.0° |
| C5' | O5' | C51 | 106.2° | 106.8° |
| O3' | C31 | H311 | 106.7° | 109.4° |
| O3' | C31 | H312 | 125.0° | 109.5° |
| O3' | C31 | H313 | 106.7° | 109.4° |
| H311 | C31 | H312 | 106.7° | 109.5° |
| H311 | C31 | H313 | 102.9° | 109.5° |
| H312 | C31 | H313 | 106.7° | 109.5° |
| O5' | C51 | H511 | 113.4° | 109.5° |
| O5' | C51 | H512 | 106.2° | 109.5° |
| O5' | C51 | H513 | 113.5° | 109.5° |
| H511 | C51 | H512 | 113.5° | 109.4° |
| H511 | C51 | H513 | 97.0° | 109.4° |
| H512 | C51 | H513 | 113.4° | 109.5° |
| N9' | CN' | HCN1 | 105.9° | 109.5° |
| N9' | CN' | HCN2 | 127.5° | 109.5° |
| N9' | CN' | HCN3 | 105.9° | 109.5° |
| HCN1 | CN' | HCN2 | 105.9° | 109.4° |
| HCN1 | CN' | HCN3 | 103.5° | 109.5° |
| HCN2 | CN' | HCN3 | 105.9° | 109.5° |
| HN21 | N2' | HN22 | 105.6° | 120.0° |
| HN41 | N4' | HN42 | 105.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2B | N2' | N3' | 174.7° | 180.0° |
| N1' | C2B | N3' | C4B | 3.9° | 0.0° |
| C2B | N1' | C8A | C4A | 3.1° | 0.0° |
| C2B | N1' | C8A | N8' | 176.8° | 180.0° |
| N1' | C2B | N2' | HN21 | 54.7° | 179.9° |
| N1' | C2B | N2' | HN22 | 180.0° | 0.1° |
| N2' | C2B | N3' | C4B | 179.2° | 180.0° |
| N2' | C2B | N1' | C8A | 179.3° | 180.0° |
| C2B | N2' | HN21 | HN22 | 138.5° | 179.8° |
| C2B | N3' | C4B | C4A | 0.9° | 0.0° |
| C2B | N3' | C4B | N4' | 179.2° | 180.0° |
| N3' | C2B | N1' | C8A | 4.8° | 0.0° |
| N3' | C2B | N2' | HN21 | 120.0° | 0.1° |
| N3' | C2B | N2' | HN22 | 5.3° | 179.9° |
| C4A | C4B | N3' | N4' | 178.2° | 180.0° |
| C4B | C4A | C5B | C8A | 177.5° | 179.8° |
| C4B | C4A | C5B | C6B | 178.4° | 179.8° |
| C4B | C4A | C5B | H5' | 1.6° | 0.0° |
| C4B | C4A | C8A | N1' | 0.1° | 0.0° |
| C4B | C4A | C8A | N8' | 179.8° | 180.0° |
| C4A | C4B | N4' | HN41 | 54.7° | 179.9° |
| C4A | C4B | N4' | HN42 | 180.0° | 0.0° |
| N3' | C4B | C4A | C5B | 178.6° | 179.8° |
| N3' | C4B | C4A | C8A | 1.0° | 0.0° |
| N3' | C4B | N4' | HN41 | 127.3° | 0.1° |
| N3' | C4B | N4' | HN42 | 2.0° | 180.0° |
| N4' | C4B | C4A | C5B | 0.7° | 0.2° |
| N4' | C4B | C4A | C8A | 176.9° | 180.0° |
| C4B | N4' | HN41 | HN42 | 139.3° | 179.9° |
| C4A | C5B | C6B | H5' | 180.0° | 179.8° |
| C4A | C5B | C6B | C7' | 2.1° | 0.4° |
| C4A | C5B | C6B | N9' | 177.0° | 179.8° |
| C5B | C4A | C8A | N1' | 177.6° | 179.8° |
| C5B | C4A | C8A | N8' | 2.5° | 0.2° |
| C8A | C4A | C5B | C6B | 0.9° | 0.5° |
| C8A | C4A | C5B | H5' | 179.1° | 179.7° |
| C4A | C8A | N8' | C7' | 1.0° | 0.0° |
| C4A | C8A | N1' | N8' | 179.9° | 180.0° |
| C5B | C6B | C7' | N9' | 174.9° | 179.8° |
| C5B | C6B | C7' | N8' | 3.8° | 0.2° |
| C5B | C6B | C7' | H7' | 176.2° | 179.8° |
| C5B | C6B | N9' | C9' | 90.4° | 179.7° |
| C5B | C6B | N9' | CN' | 92.8° | 0.2° |
| H5' | C5B | C6B | C7' | 177.9° | 179.7° |
| H5' | C5B | C6B | N9' | 3.0° | 0.0° |
| C6B | C7' | N8' | H7' | 180.0° | 179.9° |
| C6B | C7' | N8' | C8A | 2.3° | 0.1° |
| C7' | C6B | N9' | C9' | 84.3° | 0.1° |
| C7' | C6B | N9' | CN' | 92.5° | 180.0° |
| N9' | C6B | C7' | N8' | 178.7° | 180.0° |
| N9' | C6B | C7' | H7' | 1.3° | 0.0° |
| C6B | N9' | C9' | C1' | 71.8° | 90.0° |
| C6B | N9' | C9' | CN' | 177.1° | 179.9° |
| C6B | N9' | C9' | H9'1 | 53.4° | 150.0° |
| C6B | N9' | C9' | H9'2 | 162.9° | 30.1° |
| C6B | N9' | CN' | HCN1 | 54.7° | 180.0° |
| C6B | N9' | CN' | HCN2 | 180.0° | 60.0° |
| C6B | N9' | CN' | HCN3 | 54.7° | 60.0° |
| C7' | N8' | C8A | N1' | 179.1° | 180.0° |
| H7' | C7' | N8' | C8A | 177.7° | 180.0° |
| C1' | C9' | N9' | H9'1 | 125.3° | 120.0° |
| C1' | C9' | N9' | H9'2 | 125.3° | 120.0° |
| C1' | C9' | H9'1 | H9'2 | 116.2° | 120.0° |
| C9' | C1' | C2' | C6' | 174.3° | 179.9° |
| C9' | C1' | C2' | C3' | 179.7° | 180.0° |
| C9' | C1' | C2' | H2' | 0.3° | 0.1° |
| C9' | C1' | C6' | C5' | 176.4° | 180.0° |
| C9' | C1' | C6' | H6' | 3.6° | 0.0° |
| C1' | C9' | N9' | CN' | 105.3° | 90.0° |
| N9' | C9' | H9'1 | H9'2 | 116.2° | 119.9° |
| N9' | C9' | C1' | C2' | 51.1° | 90.0° |
| N9' | C9' | C1' | C6' | 134.6° | 90.0° |
| C9' | N9' | CN' | HCN1 | 121.9° | 0.1° |
| C9' | N9' | CN' | HCN2 | 3.4° | 120.0° |
| C9' | N9' | CN' | HCN3 | 128.7° | 120.0° |
| H9'1 | C9' | C1' | C2' | 176.4° | 150.0° |
| H9'1 | C9' | C1' | C6' | 9.4° | 30.0° |
| H9'1 | C9' | N9' | CN' | 129.5° | 30.0° |
| H9'2 | C9' | C1' | C2' | 74.2° | 30.0° |
| H9'2 | C9' | C1' | C6' | 100.1° | 150.1° |
| H9'2 | C9' | N9' | CN' | 20.0° | 150.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 3.5° | 0.2° |
| C1' | C2' | C3' | O3' | 179.5° | 180.0° |
| C2' | C1' | C6' | C5' | 1.7° | 0.1° |
| C2' | C1' | C6' | H6' | 178.3° | 180.0° |
| C6' | C1' | C2' | C3' | 5.4° | 0.0° |
| C6' | C1' | C2' | H2' | 174.6° | 180.0° |
| C1' | C6' | C5' | C4' | 4.4° | 0.3° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | O5' | 176.4° | 180.0° |
| C2' | C3' | C4' | O3' | 176.3° | 179.8° |
| C2' | C3' | C4' | C5' | 2.5° | 0.5° |
| C2' | C3' | C4' | H4' | 177.5° | 180.0° |
| C2' | C3' | O3' | C31 | 94.7° | 180.0° |
| H2' | C2' | C3' | C4' | 176.5° | 179.8° |
| H2' | C2' | C3' | O3' | 0.6° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 179.5° |
| C3' | C4' | C5' | C6' | 6.4° | 0.5° |
| C3' | C4' | C5' | O5' | 178.9° | 179.8° |
| C4' | C3' | O3' | C31 | 89.0° | 0.2° |
| O3' | C3' | C4' | C5' | 173.7° | 179.7° |
| O3' | C3' | C4' | H4' | 6.3° | 0.2° |
| C3' | O3' | C31 | H311 | 54.8° | 180.0° |
| C3' | O3' | C31 | H312 | 180.0° | 60.0° |
| C3' | O3' | C31 | H313 | 54.7° | 60.0° |
| C4' | C5' | C6' | O5' | 172.0° | 179.7° |
| C4' | C5' | C6' | H6' | 175.5° | 179.7° |
| C4' | C5' | O5' | C51 | 11.8° | 0.3° |
| H4' | C4' | C5' | C6' | 173.6° | 180.0° |
| H4' | C4' | C5' | O5' | 1.1° | 0.3° |
| C6' | C5' | O5' | C51 | 175.8° | 180.0° |
| O5' | C5' | C6' | H6' | 3.5° | 0.1° |
| C5' | O5' | C51 | H511 | 54.7° | 180.0° |
| C5' | O5' | C51 | H512 | 180.0° | 60.1° |
| C5' | O5' | C51 | H513 | 54.7° | 60.0° |
| O3' | C31 | H311 | H312 | 135.7° | 120.0° |
| O3' | C31 | H311 | H313 | 112.2° | 119.9° |
| O3' | C31 | H312 | H313 | 125.2° | 119.9° |
| H311 | C31 | H312 | H313 | 109.5° | 120.1° |
| O5' | C51 | H511 | H512 | 121.3° | 120.0° |
| O5' | C51 | H511 | H513 | 119.4° | 120.0° |
| O5' | C51 | H512 | H513 | 125.3° | 120.1° |
| H511 | C51 | H512 | H513 | 109.5° | 119.9° |
| N9' | CN' | HCN1 | HCN2 | 137.7° | 120.0° |
| N9' | CN' | HCN1 | HCN3 | 111.1° | 120.0° |
| N9' | CN' | HCN2 | HCN3 | 125.3° | 120.0° |
| HCN1 | CN' | HCN2 | HCN3 | 109.4° | 120.0° |
