LJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.47Å | 1.47Å | |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| C12 | C11 | trip | 1.17Å | 1.20Å | |
| C4' | C3' | sing | 1.54Å | 1.52Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.52Å | |
| C11 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C4 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.36Å | Aromatic |
| C1' | N9 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| N9 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| S1 | C9 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.70Å | Aromatic |
| C9 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C2' | H13 | sing | 1.09Å | 1.10Å | |
| C4' | H14 | sing | 1.09Å | 1.10Å | |
| C4' | H15 | sing | 1.09Å | 1.10Å | |
| C3' | H16 | sing | 1.09Å | 1.10Å | |
| C1' | H17 | sing | 1.09Å | 1.10Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| O2' | H20 | sing | 0.97Å | 0.95Å | |
| O3' | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 111.7° | 109.5° |
| C16 | C15 | H6 | 108.9° | 109.4° |
| C16 | C15 | H7 | 108.9° | 109.5° |
| C15 | C16 | H8 | 109.5° | 109.4° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C15 | C14 | C13 | 110.9° | 109.5° |
| C15 | C14 | H4 | 109.1° | 109.5° |
| C15 | C14 | H5 | 109.1° | 109.5° |
| C14 | C15 | H6 | 108.9° | 109.5° |
| C14 | C15 | H7 | 108.9° | 109.5° |
| C14 | C13 | C12 | 109.8° | 109.5° |
| C14 | C13 | H2 | 109.4° | 109.4° |
| C14 | C13 | H3 | 109.4° | 109.5° |
| C13 | C14 | H4 | 109.1° | 109.4° |
| C13 | C14 | H5 | 109.1° | 109.5° |
| C13 | C12 | C11 | 178.8° | 180.0° |
| C12 | C13 | H2 | 109.4° | 109.5° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| O3' | C3' | C4' | 113.6° | 110.5° |
| O3' | C3' | C2' | 111.0° | 110.5° |
| O3' | C3' | H16 | 111.4° | 110.6° |
| C3' | O3' | H21 | 109.5° | 114.0° |
| C12 | C11 | C2 | 179.3° | 179.9° |
| C3' | C4' | O4' | 106.3° | 104.8° |
| C4' | C3' | C2' | 100.4° | 104.0° |
| C3' | C4' | H14 | 110.3° | 110.3° |
| C3' | C4' | H15 | 110.3° | 110.3° |
| C4' | C3' | H16 | 109.9° | 110.5° |
| C4' | O4' | C1' | 108.4° | 105.3° |
| O4' | C4' | H14 | 110.3° | 110.4° |
| O4' | C4' | H15 | 110.2° | 110.4° |
| C3' | C2' | O2' | 107.5° | 110.5° |
| C3' | C2' | C1' | 100.5° | 104.1° |
| C3' | C2' | H13 | 112.0° | 110.7° |
| C2' | C3' | H16 | 109.9° | 110.5° |
| C11 | C2 | N3 | 117.9° | 118.9° |
| C11 | C2 | N1 | 121.6° | 118.9° |
| N3 | C2 | N1 | 120.5° | 122.2° |
| C2 | N3 | C4 | 121.5° | 120.6° |
| C2 | N1 | C6 | 119.3° | 121.1° |
| O4' | C1' | C2' | 106.4° | 104.8° |
| O4' | C1' | N9 | 108.9° | 110.4° |
| O4' | C1' | H17 | 109.8° | 110.5° |
| N3 | C4 | N9 | 132.5° | 134.6° |
| N3 | C4 | C5 | 118.8° | 119.2° |
| N1 | C6 | C5 | 119.7° | 118.6° |
| N1 | C6 | N6 | 120.1° | 120.7° |
| O2' | C2' | C1' | 110.6° | 110.5° |
| O2' | C2' | H13 | 113.7° | 110.5° |
| C2' | O2' | H20 | 109.5° | 114.0° |
| C2' | C1' | N9 | 114.3° | 110.4° |
| C1' | C2' | H13 | 111.8° | 110.5° |
| C2' | C1' | H17 | 108.3° | 110.4° |
| N9 | C4 | C5 | 108.7° | 106.2° |
| C4 | N9 | C1' | 127.4° | 126.3° |
| C4 | N9 | C8 | 107.1° | 107.3° |
| C4 | C5 | C6 | 120.0° | 118.3° |
| C4 | C5 | N7 | 107.4° | 107.4° |
| C1' | N9 | C8 | 125.4° | 126.4° |
| N9 | C1' | H17 | 109.1° | 110.3° |
| C5 | C6 | N6 | 120.2° | 120.7° |
| C6 | C5 | N7 | 132.6° | 134.3° |
| C6 | N6 | H18 | 109.5° | 120.0° |
| C6 | N6 | H19 | 109.4° | 120.0° |
| N9 | C8 | N7 | 108.8° | 109.6° |
| N9 | C8 | C9 | 126.9° | 125.2° |
| C5 | N7 | C8 | 107.9° | 109.5° |
| N7 | C8 | C9 | 124.2° | 125.2° |
| C8 | C9 | S1 | 122.1° | 125.3° |
| C8 | C9 | C7 | 129.0° | 125.3° |
| C9 | S1 | C1 | 94.5° | 91.1° |
| S1 | C9 | C7 | 108.9° | 109.4° |
| S1 | C1 | C3 | 110.1° | 109.9° |
| S1 | C1 | H1 | 125.0° | 125.0° |
| C9 | C7 | C3 | 112.7° | 114.4° |
| C9 | C7 | H12 | 123.6° | 122.8° |
| C1 | C3 | C7 | 113.9° | 115.2° |
| C3 | C1 | H1 | 125.0° | 125.1° |
| C1 | C3 | H11 | 123.0° | 122.4° |
| C7 | C3 | H11 | 123.1° | 122.4° |
| C3 | C7 | H12 | 123.6° | 122.7° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H10 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H14 | C4' | H15 | 109.5° | 110.4° |
| H18 | N6 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H6 | 120.3° | 119.9° |
| C16 | C15 | C14 | H7 | 120.3° | 120.0° |
| C16 | C15 | C14 | C13 | 95.1° | NaN° |
| C16 | C15 | C14 | H4 | 25.1° | 60.0° |
| C16 | C15 | C14 | H5 | 144.7° | 60.0° |
| C16 | C15 | H6 | H7 | 119.0° | 120.0° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| C15 | C16 | H8 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H10 | 120.0° | 120.1° |
| C15 | C14 | C13 | H4 | 120.2° | 120.0° |
| C15 | C14 | C13 | H5 | 120.2° | 120.0° |
| C15 | C14 | C13 | C12 | 51.2° | 180.0° |
| C15 | C14 | C13 | H2 | 171.2° | 60.0° |
| C15 | C14 | C13 | H3 | 68.9° | 60.0° |
| C15 | C14 | H4 | H5 | 119.4° | 120.0° |
| C14 | C15 | H6 | H7 | 119.0° | 120.0° |
| C14 | C15 | C16 | H8 | 180.0° | 60.0° |
| C14 | C15 | C16 | H9 | 60.0° | 60.0° |
| C14 | C15 | C16 | H10 | 60.0° | 180.0° |
| C14 | C13 | C12 | H2 | 120.1° | 119.9° |
| C14 | C13 | C12 | H3 | 120.1° | 120.1° |
| C14 | C13 | C12 | C11 | 41.5° | 131.1° |
| C14 | C13 | H2 | H3 | 119.9° | 120.0° |
| C13 | C14 | H4 | H5 | 119.4° | 120.0° |
| C13 | C14 | C15 | H6 | 144.6° | 60.1° |
| C13 | C14 | C15 | H7 | 25.3° | 60.0° |
| C13 | C12 | C11 | C2 | 64.1° | 134.9° |
| C12 | C13 | H2 | H3 | 119.8° | 120.0° |
| C12 | C13 | C14 | H4 | 69.0° | 60.0° |
| C12 | C13 | C14 | H5 | 171.4° | 60.0° |
| O3' | C3' | C4' | C2' | 118.5° | 118.6° |
| O3' | C3' | C4' | H16 | 125.7° | 122.8° |
| O3' | C3' | C4' | O4' | 155.3° | 142.6° |
| O3' | C3' | C2' | H16 | 123.7° | 122.7° |
| O3' | C3' | C2' | O2' | 45.8° | 0.0° |
| O3' | C3' | C2' | C1' | 161.4° | 118.6° |
| O3' | C3' | C2' | H13 | 79.8° | 122.6° |
| O3' | C3' | C4' | H14 | 35.8° | 23.8° |
| O3' | C3' | C4' | H15 | 85.2° | 98.5° |
| C12 | C11 | C2 | N3 | 30.9° | 34.0° |
| C12 | C11 | C2 | N1 | 148.9° | 146.3° |
| C11 | C12 | C13 | H2 | 161.5° | 11.2° |
| C11 | C12 | C13 | H3 | 78.6° | 108.8° |
| C3' | C4' | O4' | H14 | 119.5° | 118.8° |
| C3' | C4' | O4' | H15 | 119.5° | 118.8° |
| C4' | C3' | C2' | H16 | 115.8° | 118.6° |
| C3' | C4' | O4' | C1' | 16.6° | 40.5° |
| C4' | C3' | C2' | O2' | 74.7° | 118.6° |
| C4' | C3' | C2' | C1' | 41.0° | 0.0° |
| C4' | C3' | C2' | H13 | 159.8° | 118.7° |
| C3' | C4' | H14 | H15 | 121.5° | 122.2° |
| C4' | C3' | O3' | H21 | 180.0° | 61.5° |
| O4' | C4' | C3' | C2' | 36.7° | 24.0° |
| C4' | O4' | C1' | C2' | 10.6° | 40.5° |
| C4' | O4' | C1' | N9 | 113.1° | 159.3° |
| O4' | C4' | H14 | H15 | 121.5° | 122.4° |
| O4' | C4' | C3' | H16 | 79.1° | 94.6° |
| C4' | O4' | C1' | H17 | 127.6° | 78.4° |
| C3' | C2' | C1' | O4' | 33.0° | 24.0° |
| C3' | C2' | O2' | C1' | 108.8° | 114.6° |
| C3' | C2' | O2' | H13 | 124.5° | 122.8° |
| C3' | C2' | C1' | H13 | 119.0° | 118.8° |
| C3' | C2' | C1' | N9 | 87.3° | 142.8° |
| C2' | C3' | C4' | H14 | 82.8° | 94.9° |
| C2' | C3' | C4' | H15 | 156.2° | 142.8° |
| C3' | C2' | C1' | H17 | 150.9° | 94.9° |
| C3' | C2' | O2' | H20 | 180.0° | 65.4° |
| C2' | C3' | O3' | H21 | 67.7° | 176.1° |
| C11 | C2 | N3 | N1 | 179.8° | 179.7° |
| C11 | C2 | N3 | C4 | 180.0° | 180.0° |
| C11 | C2 | N1 | C6 | 179.9° | 179.9° |
| N3 | C2 | N1 | C6 | 0.1° | 0.3° |
| C2 | N3 | C4 | N9 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | N6 | 179.8° | 179.8° |
| O4' | C1' | C2' | O2' | 80.3° | 142.6° |
| O4' | C1' | C2' | N9 | 120.2° | 118.8° |
| O4' | C1' | C2' | H17 | 117.9° | 118.9° |
| O4' | C1' | N9 | C4 | 107.8° | 39.8° |
| O4' | C1' | N9 | H17 | 119.8° | 122.3° |
| O4' | C1' | N9 | C8 | 72.1° | 140.2° |
| O4' | C1' | C2' | H13 | 151.9° | 94.8° |
| C1' | O4' | C4' | H14 | 102.9° | 78.3° |
| C1' | O4' | C4' | H15 | 136.1° | 159.3° |
| N3 | C4 | N9 | C5 | 179.8° | 179.9° |
| N3 | C4 | N9 | C1' | 0.2° | 0.1° |
| N3 | C4 | C5 | C6 | 0.1° | 0.2° |
| N3 | C4 | N9 | C8 | 179.9° | 179.9° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.3° |
| N1 | C6 | C5 | N6 | 179.8° | 179.7° |
| N1 | C6 | C5 | N7 | 179.8° | 179.9° |
| N1 | C6 | N6 | H18 | 0.0° | 179.7° |
| N1 | C6 | N6 | H19 | 120.0° | 0.2° |
| O2' | C2' | C1' | H13 | 127.7° | 122.5° |
| O2' | C2' | C1' | N9 | 159.5° | 98.5° |
| O2' | C2' | C3' | H16 | 169.5° | 122.7° |
| O2' | C2' | C1' | H17 | 37.6° | 23.7° |
| C2' | C1' | N9 | C4 | 11.0° | 75.5° |
| C2' | C1' | N9 | H17 | 121.4° | 122.3° |
| C2' | C1' | N9 | C8 | 169.1° | 104.5° |
| C1' | C2' | C3' | H16 | 74.8° | 118.7° |
| C1' | C2' | O2' | H20 | 71.2° | 180.0° |
| C4 | N9 | C1' | C8 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.9° | 179.7° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | C9 | 179.6° | 180.0° |
| C4 | N9 | C1' | H17 | 132.5° | 162.2° |
| C5 | C4 | N9 | C1' | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 180.0° | 179.6° |
| C4 | C5 | C6 | N6 | 180.0° | 180.0° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C1' | N9 | C8 | N7 | 180.0° | 180.0° |
| C1' | N9 | C8 | C9 | 0.3° | 0.0° |
| N9 | C1' | C2' | H13 | 31.7° | 24.0° |
| C6 | C5 | N7 | C8 | 180.0° | 179.7° |
| C5 | C6 | N6 | H18 | 179.8° | 0.1° |
| C5 | C6 | N6 | H19 | 59.8° | 180.0° |
| N6 | C6 | C5 | N7 | 0.0° | 0.4° |
| C6 | N6 | H18 | H19 | 120.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.1° | 0.0° |
| N9 | C8 | N7 | C9 | 179.7° | 180.0° |
| N9 | C8 | C9 | S1 | 138.0° | 16.6° |
| N9 | C8 | C9 | C7 | 42.0° | 163.1° |
| C8 | N9 | C1' | H17 | 47.6° | 17.8° |
| C5 | N7 | C8 | C9 | 179.6° | 180.0° |
| N7 | C8 | C9 | S1 | 41.6° | 163.4° |
| N7 | C8 | C9 | C7 | 138.3° | 16.9° |
| C8 | C9 | S1 | C7 | 180.0° | 179.7° |
| C8 | C9 | S1 | C1 | 180.0° | 179.9° |
| C8 | C9 | C7 | C3 | 180.0° | 180.0° |
| C8 | C9 | C7 | H12 | 0.1° | 0.1° |
| C9 | S1 | C1 | C3 | 0.0° | 0.3° |
| S1 | C9 | C7 | C3 | 0.1° | 0.3° |
| C9 | S1 | C1 | H1 | 180.0° | 179.9° |
| S1 | C9 | C7 | H12 | 179.9° | 179.8° |
| C1 | S1 | C9 | C7 | 0.0° | 0.4° |
| S1 | C1 | C3 | H1 | 180.0° | 179.7° |
| S1 | C1 | C3 | C7 | 0.1° | 0.3° |
| S1 | C1 | C3 | H11 | 179.9° | 179.8° |
| C9 | C7 | C3 | C1 | 0.1° | 0.0° |
| C9 | C7 | C3 | H12 | 180.0° | 180.0° |
| C9 | C7 | C3 | H11 | 179.9° | 180.0° |
| C1 | C3 | C7 | H11 | 180.0° | 180.0° |
| C1 | C3 | C7 | H12 | 179.9° | 180.0° |
| C7 | C3 | C1 | H1 | 180.0° | 180.0° |
| H1 | C1 | C3 | H11 | 0.0° | 0.0° |
| H2 | C13 | C14 | H4 | 51.0° | 179.9° |
| H2 | C13 | C14 | H5 | 68.6° | 60.0° |
| H3 | C13 | C14 | H4 | 170.9° | 60.1° |
| H3 | C13 | C14 | H5 | 51.3° | 180.0° |
| H4 | C14 | C15 | H6 | 95.2° | 179.9° |
| H4 | C14 | C15 | H7 | 145.5° | 60.0° |
| H5 | C14 | C15 | H6 | 24.4° | 59.9° |
| H5 | C14 | C15 | H7 | 94.9° | 179.9° |
| H6 | C15 | C16 | H8 | 59.7° | 180.0° |
| H6 | C15 | C16 | H9 | 60.3° | 60.0° |
| H6 | C15 | C16 | H10 | 179.7° | 60.0° |
| H7 | C15 | C16 | H8 | 59.6° | 60.0° |
| H7 | C15 | C16 | H9 | 179.7° | 180.0° |
| H7 | C15 | C16 | H10 | 60.3° | 59.9° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | C7 | H12 | 0.1° | 0.0° |
| H13 | C2' | C3' | H16 | 44.0° | 0.0° |
| H13 | C2' | C1' | H17 | 90.1° | 146.2° |
| H13 | C2' | O2' | H20 | 55.5° | 57.4° |
| H14 | C4' | C3' | H16 | 161.4° | 146.5° |
| H15 | C4' | C3' | H16 | 40.4° | 24.2° |
| H16 | C3' | O3' | H21 | 55.2° | 61.3° |
