JQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | O15 | sing | 1.43Å | 1.41Å | |
| C17 | C12 | sing | 1.53Å | 1.58Å | |
| O15 | C14 | sing | 1.43Å | 1.45Å | |
| C5' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
| C5' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C4' | C3' | sing | 1.40Å | 1.42Å | Aromatic |
| C8' | C6' | sing | 1.51Å | 1.51Å | |
| O7' | C7' | doub | 1.22Å | 1.19Å | |
| C6' | N1' | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C3' | C7' | sing | 1.48Å | 1.46Å | |
| C3' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.75Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.77Å | Aromatic |
| O11 | C11 | doub | 1.22Å | 1.25Å | |
| C7' | N7' | sing | 1.35Å | 1.37Å | |
| C11 | C5 | sing | 1.40Å | 1.48Å | |
| N1' | C2' | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| N7' | C2 | sing | 1.38Å | 1.38Å | |
| C2 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| O7 | C8 | sing | 1.34Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| N7' | H13 | sing | 0.97Å | 1.00Å | |
| C2' | H14 | sing | 1.08Å | 1.08Å | |
| C8' | H15 | sing | 1.09Å | 1.10Å | |
| C8' | H16 | sing | 1.09Å | 1.10Å | |
| C8' | H17 | sing | 1.09Å | 1.10Å | |
| C5' | H18 | sing | 1.08Å | 1.08Å | |
| C4' | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | O15 | 111.9° | 109.4° |
| C16 | C17 | C12 | 110.3° | 109.2° |
| C16 | C17 | H7 | 109.3° | 109.6° |
| C16 | C17 | H8 | 109.3° | 109.6° |
| C17 | C16 | H11 | 108.9° | 109.5° |
| C17 | C16 | H12 | 108.9° | 109.5° |
| C16 | O15 | C14 | 105.3° | 114.1° |
| O15 | C16 | H11 | 108.9° | 109.4° |
| O15 | C16 | H12 | 108.9° | 109.5° |
| C17 | C12 | C11 | 114.9° | 109.6° |
| C17 | C12 | C13 | 112.4° | 109.1° |
| C17 | C12 | H2 | 104.9° | 109.6° |
| C12 | C17 | H7 | 109.3° | 109.6° |
| C12 | C17 | H8 | 109.3° | 109.5° |
| O15 | C14 | C13 | 110.4° | 109.4° |
| O15 | C14 | H5 | 109.3° | 109.5° |
| O15 | C14 | H6 | 109.3° | 109.5° |
| C4' | C5' | C6' | 119.0° | 119.3° |
| C5' | C4' | C3' | 121.0° | 118.3° |
| C4' | C5' | H18 | 120.5° | 120.3° |
| C5' | C4' | H19 | 119.5° | 120.8° |
| C5' | C6' | C8' | 119.1° | 119.5° |
| C5' | C6' | N1' | 121.3° | 121.1° |
| C6' | C5' | H18 | 120.5° | 120.3° |
| C4' | C3' | C7' | 121.0° | 120.6° |
| C4' | C3' | C2' | 116.9° | 118.8° |
| C3' | C4' | H19 | 119.5° | 120.9° |
| C8' | C6' | N1' | 119.6° | 119.5° |
| C6' | C8' | H15 | 109.5° | 109.5° |
| C6' | C8' | H16 | 109.5° | 109.5° |
| C6' | C8' | H17 | 109.5° | 109.5° |
| O7' | C7' | C3' | 113.4° | 120.0° |
| O7' | C7' | N7' | 123.6° | 119.9° |
| C6' | N1' | C2' | 119.8° | 121.9° |
| C11 | C12 | C13 | 112.9° | 109.5° |
| C12 | C11 | O11 | 118.4° | 120.0° |
| C12 | C11 | C5 | 118.5° | 120.0° |
| C11 | C12 | H2 | 105.2° | 109.5° |
| C12 | C13 | C14 | 106.2° | 109.1° |
| C13 | C12 | H2 | 105.4° | 109.5° |
| C12 | C13 | H9 | 110.3° | 109.5° |
| C12 | C13 | H10 | 110.3° | 109.6° |
| C7' | C3' | C2' | 121.8° | 120.6° |
| C3' | C7' | N7' | 122.9° | 120.0° |
| C3' | C2' | N1' | 121.8° | 120.6° |
| C3' | C2' | H14 | 119.1° | 119.7° |
| C5 | S1 | C2 | 85.1° | 90.6° |
| S1 | C5 | C11 | 118.7° | 126.2° |
| S1 | C5 | C4 | 112.2° | 107.6° |
| S1 | C2 | N7' | 118.8° | 124.5° |
| S1 | C2 | N3 | 118.4° | 111.0° |
| O11 | C11 | C5 | 122.9° | 120.0° |
| C7' | N7' | C2 | 123.7° | 120.1° |
| C7' | N7' | H13 | 118.2° | 120.0° |
| C11 | C5 | C4 | 129.1° | 126.2° |
| N1' | C2' | H14 | 119.1° | 119.7° |
| C13 | C14 | H5 | 109.2° | 109.5° |
| C13 | C14 | H6 | 109.3° | 109.5° |
| C14 | C13 | H9 | 110.3° | 109.5° |
| C14 | C13 | H10 | 110.3° | 109.5° |
| C5 | C4 | N3 | 113.5° | 113.3° |
| C5 | C4 | C6 | 132.7° | 123.3° |
| N7' | C2 | N3 | 122.7° | 124.5° |
| C2 | N7' | H13 | 118.1° | 120.0° |
| C2 | N3 | C4 | 110.8° | 117.3° |
| N3 | C4 | C6 | 113.8° | 123.3° |
| C4 | C6 | C10 | 129.0° | 125.9° |
| C4 | C6 | O7 | 119.6° | 126.0° |
| C10 | C6 | O7 | 111.3° | 108.1° |
| C6 | C10 | C9 | 105.4° | 106.7° |
| C6 | C10 | H3 | 127.3° | 126.6° |
| C6 | O7 | C8 | 105.2° | 109.4° |
| C10 | C9 | C8 | 104.8° | 107.1° |
| C9 | C10 | H3 | 127.3° | 126.7° |
| C10 | C9 | H4 | 127.6° | 126.4° |
| O7 | C8 | C9 | 113.3° | 108.7° |
| O7 | C8 | H1 | 123.3° | 125.7° |
| C9 | C8 | H1 | 123.4° | 125.6° |
| C8 | C9 | H4 | 127.6° | 126.4° |
| H5 | C14 | H6 | 109.4° | 109.5° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.6° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H15 | C8' | H16 | 109.5° | 109.5° |
| H15 | C8' | H17 | 109.5° | 109.4° |
| H16 | C8' | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | O15 | H11 | 120.4° | 120.0° |
| C17 | C16 | O15 | H12 | 120.4° | 120.0° |
| C16 | C17 | C12 | H7 | 120.1° | 120.0° |
| C16 | C17 | C12 | H8 | 120.1° | 120.0° |
| C17 | C16 | O15 | C14 | 65.9° | 61.2° |
| C16 | C17 | C12 | C11 | 174.6° | 176.8° |
| C16 | C17 | C12 | C13 | 43.6° | 57.0° |
| C16 | C17 | C12 | H2 | 70.4° | 62.9° |
| C16 | C17 | H7 | H8 | 119.6° | 120.2° |
| C17 | C16 | H11 | H12 | 118.9° | 120.1° |
| O15 | C16 | C17 | C12 | 51.9° | 57.6° |
| C16 | O15 | C14 | C13 | 74.8° | 61.2° |
| C16 | O15 | C14 | H5 | 45.3° | 178.9° |
| C16 | O15 | C14 | H6 | 165.0° | 58.9° |
| O15 | C16 | C17 | H7 | 68.2° | 177.6° |
| O15 | C16 | C17 | H8 | 172.0° | 62.3° |
| O15 | C16 | H11 | H12 | 118.9° | 120.0° |
| C17 | C12 | C11 | C13 | 130.7° | 119.6° |
| C17 | C12 | C11 | H2 | 114.8° | 120.3° |
| C17 | C12 | C13 | H2 | 113.7° | 120.0° |
| C17 | C12 | C11 | O11 | 76.5° | 89.5° |
| C17 | C12 | C11 | C5 | 98.1° | 90.4° |
| C17 | C12 | C13 | C14 | 49.6° | 57.0° |
| C12 | C17 | H7 | H8 | 119.6° | 120.1° |
| C17 | C12 | C13 | H9 | 69.9° | 62.9° |
| C17 | C12 | C13 | H10 | 169.1° | 176.9° |
| C12 | C17 | C16 | H11 | 68.4° | 62.4° |
| C12 | C17 | C16 | H12 | 172.3° | 177.6° |
| O15 | C14 | C13 | C12 | 66.0° | 57.6° |
| O15 | C14 | C13 | H5 | 120.1° | 120.0° |
| O15 | C14 | C13 | H6 | 120.2° | 120.0° |
| O15 | C14 | H5 | H6 | 119.6° | 120.1° |
| O15 | C14 | C13 | H9 | 53.5° | 62.3° |
| O15 | C14 | C13 | H10 | 174.5° | 177.5° |
| C14 | O15 | C16 | H11 | 54.5° | 58.8° |
| C14 | O15 | C16 | H12 | 173.7° | 178.9° |
| C4' | C5' | C6' | H18 | 180.0° | 179.4° |
| C5' | C4' | C3' | H19 | 180.0° | 179.5° |
| C4' | C5' | C6' | C8' | 179.1° | 179.7° |
| C4' | C5' | C6' | N1' | 0.1° | 0.3° |
| C5' | C4' | C3' | C7' | 177.9° | 179.7° |
| C5' | C4' | C3' | C2' | 4.5° | 0.6° |
| C6' | C5' | C4' | C3' | 2.7° | 0.5° |
| C5' | C6' | C8' | N1' | 179.2° | 180.0° |
| C5' | C6' | N1' | C2' | 0.8° | 0.0° |
| C5' | C6' | C8' | H15 | 179.2° | 90.1° |
| C5' | C6' | C8' | H16 | 60.8° | 30.0° |
| C5' | C6' | C8' | H17 | 59.2° | 150.0° |
| C6' | C5' | C4' | H19 | 177.3° | 180.0° |
| C4' | C3' | C7' | O7' | 5.0° | 0.2° |
| C4' | C3' | C7' | C2' | 173.1° | 179.7° |
| C4' | C3' | C7' | N7' | 171.6° | 179.7° |
| C4' | C3' | C2' | N1' | 3.9° | 0.3° |
| C4' | C3' | C2' | H14 | 176.1° | 179.8° |
| C3' | C4' | C5' | H18 | 177.3° | 180.0° |
| C8' | C6' | N1' | C2' | 178.4° | 180.0° |
| C6' | C8' | H15 | H16 | 120.0° | 120.1° |
| C6' | C8' | H15 | H17 | 120.0° | 120.0° |
| C6' | C8' | H16 | H17 | 120.0° | 120.1° |
| C8' | C6' | C5' | H18 | 0.9° | 0.3° |
| O7' | C7' | C3' | N7' | 176.6° | 179.9° |
| O7' | C7' | C3' | C2' | 178.1° | 179.9° |
| O7' | C7' | N7' | C2 | 3.7° | 0.1° |
| O7' | C7' | N7' | H13 | 176.3° | 180.0° |
| C6' | N1' | C2' | C3' | 1.3° | 0.1° |
| C6' | N1' | C2' | H14 | 178.7° | 180.0° |
| N1' | C6' | C8' | H15 | 0.0° | 90.0° |
| N1' | C6' | C8' | H16 | 120.0° | 150.0° |
| N1' | C6' | C8' | H17 | 120.0° | 29.9° |
| N1' | C6' | C5' | H18 | 179.9° | 179.7° |
| C11 | C12 | C13 | H2 | 114.3° | 120.1° |
| C12 | C11 | C5 | S1 | 12.5° | 0.0° |
| C12 | C11 | O11 | C5 | 174.4° | 179.9° |
| C11 | C12 | C13 | C14 | 178.5° | 176.9° |
| C12 | C11 | C5 | C4 | 165.7° | 180.0° |
| C11 | C12 | C17 | H7 | 54.4° | 63.2° |
| C11 | C12 | C17 | H8 | 65.3° | 56.9° |
| C11 | C12 | C13 | H9 | 62.0° | 57.0° |
| C11 | C12 | C13 | H10 | 59.0° | 63.2° |
| C13 | C12 | C11 | O11 | 54.2° | 30.1° |
| C13 | C12 | C11 | C5 | 131.2° | 150.0° |
| C12 | C13 | C14 | H9 | 119.5° | 119.9° |
| C12 | C13 | C14 | H10 | 119.5° | 119.9° |
| C12 | C13 | C14 | H5 | 54.1° | 177.6° |
| C12 | C13 | C14 | H6 | 173.8° | 62.5° |
| C13 | C12 | C17 | H7 | 76.5° | 176.9° |
| C13 | C12 | C17 | H8 | 163.7° | 63.0° |
| C12 | C13 | H9 | H10 | 121.5° | 120.2° |
| C7' | C3' | C2' | N1' | 177.2° | 179.9° |
| C3' | C7' | N7' | C2 | 179.9° | 180.0° |
| C3' | C7' | N7' | H13 | 0.1° | 0.1° |
| C7' | C3' | C2' | H14 | 2.8° | 0.0° |
| C7' | C3' | C4' | H19 | 2.1° | 0.2° |
| C2' | C3' | C7' | N7' | 1.5° | 0.0° |
| C3' | C2' | N1' | H14 | 180.0° | 179.9° |
| C2' | C3' | C4' | H19 | 175.4° | 180.0° |
| S1 | C5 | C11 | O11 | 161.9° | 180.0° |
| S1 | C5 | C11 | C4 | 178.3° | 180.0° |
| C5 | S1 | C2 | N7' | 175.4° | 179.9° |
| C5 | S1 | C2 | N3 | 1.8° | 0.3° |
| S1 | C5 | C4 | N3 | 1.2° | 0.0° |
| S1 | C5 | C4 | C6 | 176.6° | 179.8° |
| S1 | C2 | N7' | C7' | 3.2° | 179.6° |
| C2 | S1 | C5 | C11 | 179.9° | 179.8° |
| C2 | S1 | C5 | C4 | 1.5° | 0.2° |
| S1 | C2 | N7' | N3 | 177.1° | 179.6° |
| S1 | C2 | N3 | C4 | 1.5° | 0.3° |
| S1 | C2 | N7' | H13 | 176.8° | 0.4° |
| O11 | C11 | C5 | C4 | 19.9° | 0.0° |
| O11 | C11 | C12 | H2 | 168.6° | 150.2° |
| C7' | N7' | C2 | H13 | 180.0° | 180.0° |
| C7' | N7' | C2 | N3 | 179.7° | 0.0° |
| C11 | C5 | C4 | N3 | 179.5° | 180.0° |
| C11 | C5 | C4 | C6 | 1.8° | 0.3° |
| C5 | C11 | C12 | H2 | 16.7° | 29.9° |
| C14 | C13 | C12 | H2 | 64.2° | 63.0° |
| C13 | C14 | H5 | H6 | 119.6° | 120.0° |
| C14 | C13 | H9 | H10 | 121.5° | 120.2° |
| C5 | C4 | N3 | C2 | 0.2° | 0.2° |
| C5 | C4 | N3 | C6 | 178.2° | 179.8° |
| C5 | C4 | C6 | C10 | 4.8° | 145.3° |
| C5 | C4 | C6 | O7 | 171.4° | 34.7° |
| N7' | C2 | N3 | C4 | 175.5° | 180.0° |
| C2 | N3 | C4 | C6 | 178.4° | 180.0° |
| N3 | C2 | N7' | H13 | 0.3° | 180.0° |
| N3 | C4 | C6 | C10 | 173.0° | 35.0° |
| N3 | C4 | C6 | O7 | 10.9° | 145.0° |
| C4 | C6 | C10 | O7 | 176.4° | 180.0° |
| C4 | C6 | C10 | C9 | 178.2° | 180.0° |
| C4 | C6 | O7 | C8 | 178.3° | 179.8° |
| C4 | C6 | C10 | H3 | 1.8° | 0.1° |
| C6 | C10 | C9 | H3 | 180.0° | 179.9° |
| C10 | C6 | O7 | C8 | 1.5° | 0.1° |
| C6 | C10 | C9 | C8 | 1.2° | 0.2° |
| C6 | C10 | C9 | H4 | 178.7° | 179.8° |
| O7 | C6 | C10 | C9 | 1.7° | 0.0° |
| C6 | O7 | C8 | C9 | 0.7° | 0.3° |
| C6 | O7 | C8 | H1 | 179.3° | 180.0° |
| O7 | C6 | C10 | H3 | 178.3° | 179.9° |
| C10 | C9 | C8 | O7 | 0.4° | 0.3° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | H1 | 179.6° | 180.0° |
| O7 | C8 | C9 | H1 | 180.0° | 179.7° |
| O7 | C8 | C9 | H4 | 179.6° | 179.8° |
| C8 | C9 | C10 | H3 | 178.8° | 180.0° |
| H1 | C8 | C9 | H4 | 0.4° | 0.0° |
| H2 | C12 | C17 | H7 | 169.4° | 57.0° |
| H2 | C12 | C17 | H8 | 49.7° | 177.1° |
| H2 | C12 | C13 | H9 | 176.3° | 177.1° |
| H2 | C12 | C13 | H10 | 55.3° | 56.9° |
| H3 | C10 | C9 | H4 | 1.2° | 0.0° |
| H5 | C14 | C13 | H9 | 173.6° | 57.7° |
| H5 | C14 | C13 | H10 | 65.4° | 62.5° |
| H6 | C14 | C13 | H9 | 66.7° | 177.7° |
| H6 | C14 | C13 | H10 | 54.3° | 57.5° |
| H7 | C17 | C16 | H11 | 171.4° | 57.6° |
| H7 | C17 | C16 | H12 | 52.1° | 62.5° |
| H8 | C17 | C16 | H11 | 51.7° | 177.7° |
| H8 | C17 | C16 | H12 | 67.6° | 57.7° |
| H15 | C8' | H16 | H17 | 120.0° | 119.9° |
| H18 | C5' | C4' | H19 | 2.7° | 0.6° |
