JEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | C25 | sing | 1.44Å | 1.45Å | |
| OP3 | C22 | sing | 1.37Å | 1.36Å | |
| C25 | O5' | sing | 1.44Å | 1.45Å | |
| C22 | C1' | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C5' | sing | 1.39Å | 1.37Å | Aromatic |
| O5' | C5' | sing | 1.37Å | 1.36Å | |
| C1' | C2' | sing | 1.38Å | 1.39Å | Aromatic |
| C5' | C4' | doub | 1.38Å | 1.38Å | Aromatic |
| C2' | C3' | doub | 1.39Å | 1.40Å | Aromatic |
| C4' | C3' | sing | 1.39Å | 1.40Å | Aromatic |
| C3' | O3' | sing | 1.36Å | 1.37Å | |
| O3' | C15 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N3 | sing | 1.46Å | 1.44Å | |
| N3 | C10 | sing | 1.39Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| CAC | CAA | sing | 1.47Å | 1.36Å | Aromatic |
| CAC | C7 | doub | 1.41Å | 1.37Å | Aromatic |
| C8 | CAA | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C1' | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C2' | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4' | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | OP3 | C22 | 104.1° | 105.6° |
| OP3 | C25 | O5' | 109.2° | 103.8° |
| OP3 | C25 | H18 | 109.5° | 110.4° |
| OP3 | C25 | H19 | 109.5° | 110.9° |
| OP3 | C22 | C1' | 127.6° | 131.5° |
| OP3 | C22 | C5' | 111.2° | 108.6° |
| C25 | O5' | C5' | 103.9° | 105.5° |
| O5' | C25 | H18 | 109.6° | 110.6° |
| O5' | C25 | H19 | 109.6° | 110.5° |
| C1' | C22 | C5' | 121.2° | 119.9° |
| C22 | C1' | C2' | 118.7° | 120.1° |
| C22 | C1' | H16 | 120.7° | 120.0° |
| C22 | C5' | O5' | 111.4° | 108.6° |
| C22 | C5' | C4' | 121.1° | 119.9° |
| O5' | C5' | C4' | 127.4° | 131.5° |
| C1' | C2' | C3' | 120.1° | 120.1° |
| C2' | C1' | H16 | 120.6° | 119.9° |
| C1' | C2' | H17 | 120.0° | 120.0° |
| C5' | C4' | C3' | 118.6° | 120.0° |
| C5' | C4' | H15 | 120.7° | 120.0° |
| C2' | C3' | C4' | 120.3° | 120.0° |
| C2' | C3' | O3' | 119.8° | 120.0° |
| C3' | C2' | H17 | 119.9° | 119.9° |
| C4' | C3' | O3' | 120.0° | 120.0° |
| C3' | C4' | H15 | 120.7° | 120.0° |
| C3' | O3' | C15 | 119.4° | 118.0° |
| O3' | C15 | C16 | 120.0° | 120.1° |
| O3' | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | C14 | 120.0° | 119.9° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C16 | C17 | H13 | 120.0° | 119.9° |
| C17 | C16 | H12 | 120.0° | 120.1° |
| C15 | C14 | C13 | 120.1° | 119.9° |
| C15 | C14 | H11 | 120.0° | 120.0° |
| C17 | C18 | C13 | 120.2° | 120.1° |
| C18 | C17 | H13 | 120.0° | 120.0° |
| C17 | C18 | H14 | 119.9° | 119.9° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C14 | C13 | C4 | 120.1° | 120.0° |
| C13 | C14 | H11 | 119.9° | 120.0° |
| C18 | C13 | C4 | 120.2° | 120.0° |
| C13 | C18 | H14 | 119.9° | 120.0° |
| C13 | C4 | N3 | 107.4° | 109.4° |
| C13 | C4 | H10 | 110.0° | 109.5° |
| C13 | C4 | H9 | 110.0° | 109.5° |
| C4 | N3 | C10 | 121.7° | 120.0° |
| C4 | N3 | H8 | 106.3° | 120.0° |
| N3 | C4 | H10 | 110.0° | 109.5° |
| N3 | C4 | H9 | 110.0° | 109.5° |
| N3 | C10 | C11 | 122.1° | 119.6° |
| N3 | C10 | N2 | 118.0° | 119.6° |
| C10 | N3 | H8 | 106.4° | 120.0° |
| C11 | C10 | N2 | 119.9° | 120.8° |
| C10 | C11 | CAC | 117.8° | 118.7° |
| C10 | C11 | H7 | 121.1° | 120.7° |
| C10 | N2 | C9 | 122.1° | 122.4° |
| C11 | CAC | CAA | 130.0° | 134.5° |
| C11 | CAC | C7 | 121.6° | 118.9° |
| CAC | C11 | H7 | 121.1° | 120.7° |
| N2 | C9 | C7 | 119.9° | 120.6° |
| N2 | C9 | H6 | 120.0° | 119.7° |
| CAA | CAC | C7 | 108.5° | 106.6° |
| CAC | CAA | C8 | 128.9° | 133.5° |
| CAC | CAA | C6 | 108.6° | 106.5° |
| CAC | C7 | C9 | 118.8° | 118.6° |
| CAC | C7 | N1 | 106.9° | 108.2° |
| CAA | C8 | C2 | 118.5° | 119.8° |
| C8 | CAA | C6 | 122.6° | 120.0° |
| CAA | C8 | H1 | 120.8° | 120.0° |
| C8 | C2 | C3 | 119.8° | 120.3° |
| C2 | C8 | H1 | 120.7° | 120.2° |
| C8 | C2 | H2 | 120.1° | 119.9° |
| C9 | C7 | N1 | 134.3° | 133.2° |
| C7 | C9 | H6 | 120.0° | 119.7° |
| CAA | C6 | N1 | 106.7° | 108.4° |
| CAA | C6 | CAB | 119.1° | 119.3° |
| C7 | N1 | C6 | 109.4° | 110.3° |
| C7 | N1 | H5 | 125.3° | 124.9° |
| C2 | C3 | CAB | 120.4° | 120.5° |
| C3 | C2 | H2 | 120.1° | 119.8° |
| C2 | C3 | H3 | 119.8° | 119.8° |
| N1 | C6 | CAB | 134.2° | 132.2° |
| C6 | N1 | H5 | 125.3° | 124.8° |
| C6 | CAB | C3 | 119.6° | 120.1° |
| C6 | CAB | H4 | 120.2° | 120.0° |
| CAB | C3 | H3 | 119.8° | 119.7° |
| C3 | CAB | H4 | 120.2° | 119.9° |
| H10 | C4 | H9 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | C25 | O5' | H18 | 119.9° | 118.4° |
| OP3 | C25 | O5' | H19 | 120.0° | 118.9° |
| C25 | OP3 | C22 | C1' | 177.3° | 162.8° |
| C25 | OP3 | C22 | C5' | 2.5° | 16.9° |
| OP3 | C25 | O5' | C5' | 4.2° | 27.0° |
| OP3 | C25 | H18 | H19 | 120.1° | 123.0° |
| C22 | OP3 | C25 | O5' | 4.1° | 26.8° |
| OP3 | C22 | C1' | C5' | 179.7° | 179.7° |
| OP3 | C22 | C5' | O5' | 0.2° | 0.3° |
| OP3 | C22 | C1' | C2' | 179.6° | 179.7° |
| OP3 | C22 | C5' | C4' | 179.8° | 179.7° |
| OP3 | C22 | C1' | H16 | 0.4° | 0.4° |
| C22 | OP3 | C25 | H18 | 115.8° | 91.7° |
| C22 | OP3 | C25 | H19 | 124.1° | 145.5° |
| C25 | O5' | C5' | C22 | 2.7° | 17.3° |
| C25 | O5' | C5' | C4' | 177.2° | 162.7° |
| O5' | C25 | H18 | H19 | 120.1° | 122.7° |
| C1' | C22 | C5' | O5' | 180.0° | 180.0° |
| C22 | C1' | C2' | H16 | 180.0° | 179.9° |
| C1' | C22 | C5' | C4' | 0.0° | 0.0° |
| C22 | C1' | C2' | C3' | 0.4° | 0.0° |
| C22 | C1' | C2' | H17 | 179.6° | 180.0° |
| C22 | C5' | O5' | C4' | 179.9° | 180.0° |
| C5' | C22 | C1' | C2' | 0.1° | 0.0° |
| C22 | C5' | C4' | C3' | 0.1° | 0.0° |
| C5' | C22 | C1' | H16 | 179.9° | 180.0° |
| C22 | C5' | C4' | H15 | 179.9° | 180.0° |
| O5' | C5' | C4' | C3' | 180.0° | 180.0° |
| C5' | O5' | C25 | H18 | 115.7° | 91.4° |
| C5' | O5' | C25 | H19 | 124.2° | 145.9° |
| O5' | C5' | C4' | H15 | 0.0° | 0.0° |
| C1' | C2' | C3' | H17 | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.5° | 0.0° |
| C1' | C2' | C3' | O3' | 179.9° | 180.0° |
| C5' | C4' | C3' | C2' | 0.3° | 0.0° |
| C5' | C4' | C3' | H15 | 180.0° | 180.0° |
| C5' | C4' | C3' | O3' | 179.8° | 180.0° |
| C2' | C3' | C4' | O3' | 179.5° | 180.0° |
| C2' | C3' | O3' | C15 | 139.2° | 173.9° |
| C3' | C2' | C1' | H16 | 179.7° | 180.0° |
| C2' | C3' | C4' | H15 | 179.7° | 180.0° |
| C4' | C3' | O3' | C15 | 40.2° | 6.1° |
| C4' | C3' | C2' | H17 | 179.5° | 180.0° |
| C3' | O3' | C15 | C16 | 47.7° | 67.3° |
| C3' | O3' | C15 | C14 | 133.1° | 112.6° |
| O3' | C3' | C2' | H17 | 0.1° | 0.0° |
| O3' | C3' | C4' | H15 | 0.2° | 0.0° |
| O3' | C15 | C16 | C14 | 179.3° | 179.9° |
| O3' | C15 | C16 | C17 | 179.9° | 179.8° |
| O3' | C15 | C14 | C13 | 179.6° | 179.9° |
| O3' | C15 | C14 | H11 | 0.4° | 0.1° |
| O3' | C15 | C16 | H12 | 0.1° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C16 | C17 | H13 | 179.7° | 179.7° |
| C16 | C15 | C14 | H11 | 178.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.3° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.6° | 0.0° |
| C16 | C17 | C18 | H14 | 179.4° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 1.4° | 0.3° |
| C15 | C14 | C13 | C4 | 179.9° | 180.0° |
| C14 | C15 | C16 | H12 | 179.4° | 180.0° |
| C17 | C18 | C13 | C14 | 1.2° | 0.3° |
| C17 | C18 | C13 | H14 | 180.0° | 180.0° |
| C17 | C18 | C13 | C4 | 179.9° | 179.9° |
| C18 | C17 | C16 | H12 | 179.7° | 180.0° |
| C14 | C13 | C18 | C4 | 178.7° | 179.7° |
| C14 | C13 | C4 | N3 | 83.2° | 90.0° |
| C14 | C13 | C4 | H10 | 157.1° | 29.9° |
| C14 | C13 | C4 | H9 | 36.5° | 150.0° |
| C14 | C13 | C18 | H14 | 178.8° | 179.7° |
| C18 | C13 | C4 | N3 | 95.5° | 90.3° |
| C18 | C13 | C4 | H10 | 24.1° | 149.7° |
| C18 | C13 | C4 | H9 | 144.8° | 29.7° |
| C13 | C18 | C17 | H13 | 179.4° | 180.0° |
| C18 | C13 | C14 | H11 | 178.6° | 179.7° |
| C13 | C4 | N3 | H10 | 119.7° | 120.0° |
| C13 | C4 | N3 | H9 | 119.7° | 120.0° |
| C13 | C4 | N3 | C10 | 170.1° | 180.0° |
| C13 | C4 | N3 | H8 | 68.2° | 0.0° |
| C13 | C4 | H10 | H9 | 120.9° | 120.0° |
| C4 | C13 | C14 | H11 | 0.1° | 0.1° |
| C4 | C13 | C18 | H14 | 0.1° | 0.0° |
| C4 | N3 | C10 | H8 | 121.7° | 180.0° |
| C4 | N3 | C10 | C11 | 7.2° | 0.0° |
| C4 | N3 | C10 | N2 | 172.9° | 179.9° |
| N3 | C4 | H10 | H9 | 120.9° | 120.0° |
| N3 | C10 | C11 | N2 | 179.9° | 179.9° |
| N3 | C10 | C11 | CAC | 180.0° | 179.9° |
| N3 | C10 | N2 | C9 | 179.8° | 179.9° |
| C10 | N3 | C4 | H10 | 50.5° | 60.0° |
| C10 | N3 | C4 | H9 | 70.2° | 60.0° |
| N3 | C10 | C11 | H7 | 0.1° | 0.0° |
| C10 | C11 | CAC | H7 | 180.0° | 180.0° |
| C11 | C10 | N2 | C9 | 0.3° | 0.1° |
| C10 | C11 | CAC | CAA | 179.9° | 179.7° |
| C10 | C11 | CAC | C7 | 0.0° | 0.1° |
| C11 | C10 | N3 | H8 | 128.8° | 180.0° |
| N2 | C10 | C11 | CAC | 0.1° | 0.1° |
| C10 | N2 | C9 | C7 | 0.3° | 0.0° |
| N2 | C10 | N3 | H8 | 51.2° | 0.1° |
| N2 | C10 | C11 | H7 | 179.9° | 179.9° |
| C10 | N2 | C9 | H6 | 179.7° | 179.9° |
| C11 | CAC | CAA | C7 | 180.0° | 179.8° |
| C11 | CAC | CAA | C8 | 0.0° | 0.0° |
| C11 | CAC | C7 | C9 | 0.0° | 0.0° |
| C11 | CAC | CAA | C6 | 180.0° | 179.7° |
| C11 | CAC | C7 | N1 | 180.0° | 180.0° |
| N2 | C9 | C7 | CAC | 0.2° | 0.0° |
| N2 | C9 | C7 | H6 | 180.0° | 179.9° |
| N2 | C9 | C7 | N1 | 179.9° | 179.9° |
| CAC | CAA | C8 | C6 | 180.0° | 179.7° |
| CAC | CAA | C8 | C2 | 179.9° | 179.8° |
| CAA | CAC | C7 | C9 | 179.9° | 179.8° |
| CAA | CAC | C7 | N1 | 0.0° | 0.2° |
| CAC | CAA | C6 | N1 | 0.1° | 0.2° |
| CAC | CAA | C6 | CAB | 180.0° | 179.9° |
| CAC | CAA | C8 | H1 | 0.1° | 0.3° |
| CAA | CAC | C11 | H7 | 0.1° | 0.3° |
| C7 | CAC | CAA | C8 | 179.9° | 179.8° |
| CAC | C7 | C9 | N1 | 179.9° | 180.0° |
| C7 | CAC | CAA | C6 | 0.1° | 0.0° |
| CAC | C7 | N1 | C6 | 0.0° | 0.3° |
| CAC | C7 | N1 | H5 | 180.0° | 180.0° |
| C7 | CAC | C11 | H7 | 180.0° | 179.9° |
| CAC | C7 | C9 | H6 | 179.8° | 180.0° |
| CAA | C8 | C2 | H1 | 180.0° | 180.0° |
| CAA | C8 | C2 | C3 | 0.2° | 0.0° |
| C8 | CAA | C6 | N1 | 179.9° | 180.0° |
| C8 | CAA | C6 | CAB | 0.0° | 0.1° |
| CAA | C8 | C2 | H2 | 179.8° | 180.0° |
| C2 | C8 | CAA | C6 | 0.1° | 0.1° |
| C8 | C2 | C3 | H2 | 180.0° | 180.0° |
| C8 | C2 | C3 | CAB | 0.1° | 0.0° |
| C8 | C2 | C3 | H3 | 179.9° | 180.0° |
| C9 | C7 | N1 | C6 | 179.9° | 179.7° |
| C9 | C7 | N1 | H5 | 0.0° | 0.0° |
| CAA | C6 | N1 | C7 | 0.0° | 0.3° |
| CAA | C6 | N1 | CAB | 180.0° | 179.9° |
| CAA | C6 | CAB | C3 | 0.1° | 0.1° |
| CAA | C6 | N1 | H5 | 179.9° | 180.0° |
| C6 | CAA | C8 | H1 | 179.9° | 180.0° |
| CAA | C6 | CAB | H4 | 179.9° | 179.9° |
| C7 | N1 | C6 | H5 | 180.0° | 179.7° |
| C7 | N1 | C6 | CAB | 180.0° | 179.8° |
| N1 | C7 | C9 | H6 | 0.1° | 0.0° |
| C2 | C3 | CAB | C6 | 0.0° | 0.0° |
| C2 | C3 | CAB | H3 | 180.0° | 180.0° |
| C3 | C2 | C8 | H1 | 179.8° | 180.0° |
| C2 | C3 | CAB | H4 | 179.9° | 180.0° |
| N1 | C6 | CAB | C3 | 179.9° | 180.0° |
| N1 | C6 | CAB | H4 | 0.2° | 0.0° |
| C6 | CAB | C3 | H4 | 180.0° | 180.0° |
| CAB | C6 | N1 | H5 | 0.0° | 0.1° |
| C6 | CAB | C3 | H3 | 180.0° | 180.0° |
| CAB | C3 | C2 | H2 | 179.9° | 180.0° |
| H8 | N3 | C4 | H10 | 172.2° | 120.0° |
| H8 | N3 | C4 | H9 | 51.5° | 120.0° |
| H1 | C8 | C2 | H2 | 0.2° | 0.0° |
| H13 | C17 | C16 | H12 | 0.4° | 0.0° |
| H13 | C17 | C18 | H14 | 0.6° | 0.0° |
| H16 | C1' | C2' | H17 | 0.3° | 0.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | CAB | H4 | 0.1° | 0.0° |
