3QA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | sing | 1.43Å | 1.43Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | O22 | sing | 1.43Å | 1.44Å | |
| O22 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | S6' | sing | 1.81Å | 1.77Å | |
| S6' | C6' | sing | 1.81Å | 1.76Å | |
| C6' | C5' | sing | 1.53Å | 1.52Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | C1' | sing | 1.55Å | 1.53Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.54Å | 1.50Å | |
| C1' | N1' | sing | 1.49Å | 1.47Å | |
| C2' | N1' | sing | 1.48Å | 1.48Å | |
| N1' | C10 | sing | 1.47Å | 1.46Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.34Å | |
| C9 | C8 | doub | 1.35Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| C5' | H1 | sing | 1.09Å | 1.10Å | |
| C5' | H2 | sing | 1.09Å | 1.10Å | |
| C4' | H3 | sing | 1.09Å | 1.10Å | |
| C3' | H4 | sing | 1.09Å | 1.10Å | |
| O3' | H5 | sing | 0.97Å | 0.95Å | |
| C2' | H6 | sing | 1.09Å | 1.10Å | |
| C2' | H7 | sing | 1.09Å | 1.10Å | |
| C1' | H8 | sing | 1.09Å | 1.10Å | |
| C1' | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C6' | H14 | sing | 1.09Å | 1.10Å | |
| C6' | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| O25 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | C23 | 110.0° | 109.5° |
| O25 | C24 | H26 | 109.4° | 109.5° |
| O25 | C24 | H27 | 109.3° | 109.5° |
| C24 | O25 | H28 | 109.5° | 114.0° |
| C24 | C23 | O22 | 110.7° | 109.5° |
| C24 | C23 | H24 | 109.1° | 109.4° |
| C24 | C23 | H25 | 109.2° | 109.5° |
| C23 | C24 | H26 | 109.3° | 109.4° |
| C23 | C24 | H27 | 109.3° | 109.4° |
| C23 | O22 | C21 | 113.5° | 114.0° |
| O22 | C23 | H24 | 109.2° | 109.5° |
| O22 | C23 | H25 | 109.1° | 109.5° |
| O22 | C21 | C20 | 110.6° | 109.5° |
| O22 | C21 | H18 | 109.2° | 109.5° |
| O22 | C21 | H19 | 109.2° | 109.5° |
| C21 | C20 | S6' | 110.0° | 109.5° |
| C21 | C20 | H16 | 109.4° | 109.5° |
| C21 | C20 | H17 | 109.4° | 109.4° |
| C20 | C21 | H18 | 109.2° | 109.5° |
| C20 | C21 | H19 | 109.2° | 109.5° |
| C20 | S6' | C6' | 109.6° | 103.0° |
| S6' | C20 | H16 | 109.3° | 109.5° |
| S6' | C20 | H17 | 109.3° | 109.5° |
| S6' | C6' | C5' | 111.7° | 109.5° |
| S6' | C6' | H14 | 108.9° | 109.5° |
| S6' | C6' | H15 | 108.9° | 109.4° |
| C6' | C5' | C4' | 109.2° | 109.5° |
| C6' | C5' | H1 | 109.5° | 109.5° |
| C6' | C5' | H2 | 109.5° | 109.5° |
| C5' | C6' | H14 | 108.9° | 109.5° |
| C5' | C6' | H15 | 108.9° | 109.5° |
| C5' | C4' | C3' | 113.3° | 110.8° |
| C5' | C4' | C1' | 111.0° | 110.7° |
| C4' | C5' | H1 | 109.5° | 109.5° |
| C4' | C5' | H2 | 109.5° | 109.4° |
| C5' | C4' | H3 | 109.0° | 110.6° |
| C3' | C4' | C1' | 105.2° | 102.9° |
| C4' | C3' | O3' | 111.5° | 110.3° |
| C4' | C3' | C2' | 103.7° | 105.1° |
| C3' | C4' | H3 | 109.2° | 110.7° |
| C4' | C3' | H4 | 110.7° | 110.3° |
| C4' | C1' | N1' | 104.2° | 103.3° |
| C1' | C4' | H3 | 109.0° | 110.9° |
| C4' | C1' | H8 | 110.8° | 110.7° |
| C4' | C1' | H9 | 110.8° | 110.7° |
| O3' | C3' | C2' | 107.6° | 110.3° |
| O3' | C3' | H4 | 112.0° | 110.2° |
| C3' | O3' | H5 | 109.5° | 114.0° |
| C3' | C2' | N1' | 100.5° | 107.1° |
| C2' | C3' | H4 | 110.9° | 110.4° |
| C3' | C2' | H6 | 111.7° | 109.9° |
| C3' | C2' | H7 | 111.7° | 109.9° |
| C1' | N1' | C2' | 105.5° | 105.8° |
| C1' | N1' | C10 | 113.5° | 111.0° |
| N1' | C1' | H8 | 110.8° | 110.6° |
| N1' | C1' | H9 | 110.8° | 110.6° |
| C2' | N1' | C10 | 114.7° | 111.0° |
| N1' | C2' | H6 | 111.6° | 109.9° |
| N1' | C2' | H7 | 111.7° | 110.0° |
| N1' | C10 | C9 | 119.4° | 109.5° |
| N1' | C10 | H20 | 106.9° | 109.5° |
| N1' | C10 | H21 | 106.9° | 109.5° |
| N3 | C2 | N1 | 125.3° | 122.4° |
| C2 | N3 | C4 | 118.0° | 120.4° |
| N3 | C2 | H12 | 117.4° | 118.8° |
| C2 | N1 | C6 | 120.7° | 121.3° |
| N1 | C2 | H12 | 117.4° | 118.8° |
| N3 | C4 | C9 | 131.6° | 134.9° |
| N3 | C4 | C5 | 121.4° | 119.2° |
| N1 | C6 | C5 | 118.2° | 118.6° |
| N1 | C6 | N6 | 123.4° | 120.7° |
| C9 | C4 | C5 | 107.0° | 105.9° |
| C4 | C9 | C10 | 130.4° | 126.5° |
| C4 | C9 | C8 | 103.4° | 107.1° |
| C4 | C5 | C6 | 116.4° | 118.1° |
| C4 | C5 | N7 | 107.8° | 107.3° |
| C10 | C9 | C8 | 126.0° | 126.5° |
| C9 | C10 | H20 | 106.9° | 109.5° |
| C9 | C10 | H21 | 106.9° | 109.4° |
| C5 | C6 | N6 | 118.4° | 120.7° |
| C6 | C5 | N7 | 135.8° | 134.6° |
| C6 | N6 | H22 | 109.5° | 120.0° |
| C6 | N6 | H23 | 109.4° | 120.0° |
| C9 | C8 | N7 | 112.0° | 109.8° |
| C9 | C8 | H10 | 124.0° | 125.1° |
| C5 | N7 | C8 | 109.8° | 109.8° |
| C5 | N7 | H11 | 125.1° | 125.1° |
| N7 | C8 | H10 | 124.0° | 125.1° |
| C8 | N7 | H11 | 125.1° | 125.1° |
| H1 | C5' | H2 | 109.5° | 109.4° |
| H6 | C2' | H7 | 109.5° | 110.0° |
| H8 | C1' | H9 | 109.5° | 110.8° |
| H14 | C6' | H15 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H20 | C10 | H21 | 109.5° | 109.4° |
| H22 | N6 | H23 | 109.5° | 120.0° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H26 | C24 | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | C23 | H26 | 120.1° | 120.0° |
| O25 | C24 | C23 | H27 | 120.1° | 120.0° |
| O25 | C24 | C23 | O22 | 112.4° | 65.0° |
| O25 | C24 | C23 | H24 | 127.4° | 55.0° |
| O25 | C24 | C23 | H25 | 7.7° | 175.0° |
| O25 | C24 | H26 | H27 | 119.8° | 120.1° |
| C24 | C23 | O22 | H24 | 120.2° | 120.0° |
| C24 | C23 | O22 | H25 | 120.2° | 120.1° |
| C24 | C23 | O22 | C21 | 68.4° | 180.0° |
| C24 | C23 | H24 | H25 | 119.4° | 120.0° |
| C23 | C24 | H26 | H27 | 119.8° | 119.9° |
| C23 | C24 | O25 | H28 | 180.0° | 180.0° |
| C23 | O22 | C21 | C20 | 138.6° | 180.0° |
| C23 | O22 | C21 | H18 | 101.2° | 60.0° |
| C23 | O22 | C21 | H19 | 18.5° | 59.9° |
| O22 | C23 | H24 | H25 | 119.4° | 120.0° |
| O22 | C23 | C24 | H26 | 7.7° | 175.0° |
| O22 | C23 | C24 | H27 | 127.5° | 55.0° |
| O22 | C21 | C20 | H18 | 120.2° | 120.0° |
| O22 | C21 | C20 | H19 | 120.2° | 120.0° |
| O22 | C21 | C20 | S6' | 65.7° | 180.0° |
| O22 | C21 | C20 | H16 | 174.2° | 60.0° |
| O22 | C21 | C20 | H17 | 54.4° | 60.0° |
| O22 | C21 | H18 | H19 | 119.5° | 119.9° |
| C21 | O22 | C23 | H24 | 51.8° | 60.0° |
| C21 | O22 | C23 | H25 | 171.4° | 60.0° |
| C21 | C20 | S6' | H16 | 120.1° | 120.0° |
| C21 | C20 | S6' | H17 | 120.1° | 120.0° |
| C21 | C20 | S6' | C6' | 93.4° | 180.0° |
| C21 | C20 | H16 | H17 | 119.8° | 119.9° |
| C20 | C21 | H18 | H19 | 119.5° | 120.0° |
| C20 | S6' | C6' | C5' | 73.9° | 180.0° |
| C20 | S6' | C6' | H14 | 165.8° | 60.0° |
| C20 | S6' | C6' | H15 | 46.4° | 60.1° |
| S6' | C20 | H16 | H17 | 119.7° | 120.0° |
| S6' | C20 | C21 | H18 | 54.5° | 59.9° |
| S6' | C20 | C21 | H19 | 174.1° | 60.0° |
| S6' | C6' | C5' | H14 | 120.3° | 120.1° |
| S6' | C6' | C5' | H15 | 120.4° | 119.9° |
| S6' | C6' | C5' | C4' | 155.0° | 180.0° |
| S6' | C6' | C5' | H1 | 35.0° | 60.0° |
| S6' | C6' | C5' | H2 | 85.1° | 60.0° |
| S6' | C6' | H14 | H15 | 119.0° | 120.0° |
| C6' | S6' | C20 | H16 | 26.7° | 60.0° |
| C6' | S6' | C20 | H17 | 146.5° | 60.1° |
| C6' | C5' | C4' | H1 | 119.9° | 120.0° |
| C6' | C5' | C4' | H2 | 120.0° | 120.0° |
| C6' | C5' | C4' | C3' | 74.0° | 175.0° |
| C6' | C5' | C4' | C1' | 167.9° | 71.5° |
| C6' | C5' | H1 | H2 | 120.1° | 120.0° |
| C6' | C5' | C4' | H3 | 47.8° | 51.9° |
| C5' | C6' | H14 | H15 | 119.0° | 120.0° |
| C5' | C4' | C3' | C1' | 121.5° | 118.4° |
| C5' | C4' | C3' | H3 | 121.7° | 123.1° |
| C5' | C4' | C1' | H3 | 120.1° | 123.2° |
| C5' | C4' | C3' | O3' | 146.1° | 100.7° |
| C5' | C4' | C3' | C2' | 98.4° | 140.3° |
| C5' | C4' | C1' | N1' | 127.3° | 155.8° |
| C4' | C5' | H1 | H2 | 120.1° | 120.0° |
| C5' | C4' | C3' | H4 | 20.6° | 21.3° |
| C5' | C4' | C1' | H8 | 113.6° | 85.8° |
| C5' | C4' | C1' | H9 | 8.1° | 37.4° |
| C4' | C5' | C6' | H14 | 84.7° | 60.0° |
| C4' | C5' | C6' | H15 | 34.6° | 60.0° |
| C3' | C4' | C1' | H3 | 117.0° | 118.4° |
| C4' | C3' | O3' | C2' | 113.1° | 115.7° |
| C4' | C3' | O3' | H4 | 124.7° | 122.1° |
| C4' | C3' | C2' | H4 | 118.9° | 118.9° |
| C3' | C4' | C1' | N1' | 4.4° | 37.4° |
| C4' | C3' | C2' | N1' | 41.4° | 1.2° |
| C3' | C4' | C5' | H1 | 166.1° | 55.0° |
| C3' | C4' | C5' | H2 | 46.0° | 65.0° |
| C4' | C3' | O3' | H5 | 180.0° | 180.0° |
| C4' | C3' | C2' | H6 | 77.1° | 118.1° |
| C4' | C3' | C2' | H7 | 159.9° | 120.7° |
| C3' | C4' | C1' | H8 | 123.5° | 155.8° |
| C3' | C4' | C1' | H9 | 114.8° | 81.0° |
| C1' | C4' | C3' | O3' | 92.5° | 140.9° |
| C1' | C4' | C3' | C2' | 23.1° | 21.9° |
| C4' | C1' | N1' | H8 | 119.1° | 118.4° |
| C4' | C1' | N1' | H9 | 119.2° | 118.4° |
| C4' | C1' | N1' | C2' | 31.0° | 39.2° |
| C4' | C1' | N1' | C10 | 157.3° | 159.7° |
| C1' | C4' | C5' | H1 | 48.0° | 168.5° |
| C1' | C4' | C5' | H2 | 72.1° | 48.6° |
| C1' | C4' | C3' | H4 | 142.1° | 97.1° |
| C4' | C1' | H8 | H9 | 122.4° | 123.1° |
| O3' | C3' | C2' | H4 | 122.8° | 122.1° |
| O3' | C3' | C2' | N1' | 76.9° | 117.7° |
| O3' | C3' | C4' | H3 | 24.4° | 22.4° |
| O3' | C3' | C2' | H6 | 164.6° | 122.9° |
| O3' | C3' | C2' | H7 | 41.6° | 1.7° |
| C3' | C2' | N1' | C1' | 45.5° | 25.3° |
| C3' | C2' | N1' | H6 | 118.6° | 119.3° |
| C3' | C2' | N1' | H7 | 118.5° | 119.4° |
| C3' | C2' | N1' | C10 | 171.1° | 145.9° |
| C2' | C3' | C4' | H3 | 140.0° | 96.6° |
| C2' | C3' | O3' | H5 | 66.9° | 64.3° |
| C3' | C2' | H6 | H7 | 124.2° | 121.2° |
| C1' | N1' | C2' | C10 | 125.6° | 120.6° |
| C1' | N1' | C10 | C9 | 46.1° | 172.8° |
| N1' | C1' | C4' | H3 | 112.6° | 81.0° |
| C1' | N1' | C2' | H6 | 73.1° | 94.0° |
| C1' | N1' | C2' | H7 | 164.0° | 144.7° |
| N1' | C1' | H8 | H9 | 122.4° | 123.0° |
| C1' | N1' | C10 | H20 | 167.5° | 52.7° |
| C1' | N1' | C10 | H21 | 75.3° | 67.3° |
| C2' | N1' | C10 | C9 | 75.3° | 69.9° |
| N1' | C2' | C3' | H4 | 160.3° | 120.2° |
| N1' | C2' | H6 | H7 | 124.1° | 121.2° |
| C2' | N1' | C1' | H8 | 150.2° | 157.6° |
| C2' | N1' | C1' | H9 | 88.2° | 79.3° |
| C2' | N1' | C10 | H20 | 46.1° | 170.1° |
| C2' | N1' | C10 | H21 | 163.3° | 50.1° |
| N1' | C10 | C9 | C4 | 77.7° | 80.0° |
| N1' | C10 | C9 | H20 | 121.4° | 120.0° |
| N1' | C10 | C9 | H21 | 121.4° | 120.0° |
| N1' | C10 | C9 | C8 | 108.0° | 100.1° |
| C10 | N1' | C2' | H6 | 52.5° | 26.5° |
| C10 | N1' | C2' | H7 | 70.4° | 94.7° |
| C10 | N1' | C1' | H8 | 83.5° | 81.8° |
| C10 | N1' | C1' | H9 | 38.2° | 41.3° |
| N1' | C10 | H20 | H21 | 115.5° | 120.0° |
| N3 | C2 | N1 | H12 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.0° |
| C2 | N3 | C4 | C9 | 178.2° | 179.8° |
| C2 | N3 | C4 | C5 | 1.4° | 0.0° |
| N1 | C2 | N3 | C4 | 0.9° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | N6 | 179.8° | 180.0° |
| N3 | C4 | C9 | C5 | 177.1° | 179.8° |
| N3 | C4 | C9 | C10 | 6.3° | 0.1° |
| N3 | C4 | C5 | C6 | 1.2° | 0.0° |
| N3 | C4 | C9 | C8 | 178.4° | 179.9° |
| N3 | C4 | C5 | N7 | 178.8° | 180.0° |
| C4 | N3 | C2 | H12 | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | N6 | 180.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.6° | 180.0° |
| C6 | N1 | C2 | H12 | 180.0° | 180.0° |
| N1 | C6 | N6 | H22 | 0.0° | 180.0° |
| N1 | C6 | N6 | H23 | 120.0° | 0.0° |
| C4 | C9 | C10 | C8 | 174.4° | 179.9° |
| C9 | C4 | C5 | C6 | 178.7° | 179.8° |
| C9 | C4 | C5 | N7 | 1.3° | 0.2° |
| C4 | C9 | C8 | N7 | 0.9° | 0.4° |
| C4 | C9 | C8 | H10 | 179.1° | 179.9° |
| C4 | C9 | C10 | H20 | 43.7° | 40.1° |
| C4 | C9 | C10 | H21 | 160.9° | 160.0° |
| C5 | C4 | C9 | C10 | 176.6° | 179.7° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N6 | 179.6° | 180.0° |
| C5 | C4 | C9 | C8 | 1.3° | 0.4° |
| C4 | C5 | N7 | C8 | 0.8° | 0.1° |
| C4 | C5 | N7 | H11 | 179.2° | 180.0° |
| C10 | C9 | C8 | N7 | 176.5° | 179.7° |
| C10 | C9 | C8 | H10 | 3.5° | 0.1° |
| C9 | C10 | H20 | H21 | 115.5° | 119.9° |
| C6 | C5 | N7 | C8 | 179.3° | 180.0° |
| C6 | C5 | N7 | H11 | 0.8° | 0.0° |
| C5 | C6 | N6 | H22 | 180.0° | 0.0° |
| C5 | C6 | N6 | H23 | 60.0° | 180.0° |
| N6 | C6 | C5 | N7 | 0.4° | 0.0° |
| C6 | N6 | H22 | H23 | 120.0° | 180.0° |
| C9 | C8 | N7 | C5 | 0.1° | 0.3° |
| C9 | C8 | N7 | H10 | 180.0° | 179.7° |
| C9 | C8 | N7 | H11 | 179.9° | 179.8° |
| C8 | C9 | C10 | H20 | 130.6° | 139.8° |
| C8 | C9 | C10 | H21 | 13.4° | 19.9° |
| C5 | N7 | C8 | H11 | 180.0° | 179.9° |
| C5 | N7 | C8 | H10 | 179.8° | 180.0° |
| H1 | C5' | C4' | H3 | 72.2° | 68.2° |
| H1 | C5' | C6' | H14 | 155.3° | 180.0° |
| H1 | C5' | C6' | H15 | 85.3° | 60.0° |
| H2 | C5' | C4' | H3 | 167.8° | 171.9° |
| H2 | C5' | C6' | H14 | 35.3° | 60.0° |
| H2 | C5' | C6' | H15 | 154.6° | 180.0° |
| H3 | C4' | C3' | H4 | 101.0° | 144.4° |
| H3 | C4' | C1' | H8 | 6.6° | 37.4° |
| H3 | C4' | C1' | H9 | 128.2° | 160.6° |
| H4 | C3' | O3' | H5 | 55.3° | 57.9° |
| H4 | C3' | C2' | H6 | 41.7° | 0.8° |
| H4 | C3' | C2' | H7 | 81.2° | 120.4° |
| H10 | C8 | N7 | H11 | 0.1° | 0.0° |
| H16 | C20 | C21 | H18 | 65.6° | 180.0° |
| H16 | C20 | C21 | H19 | 54.1° | 60.1° |
| H17 | C20 | C21 | H18 | 174.6° | 60.0° |
| H17 | C20 | C21 | H19 | 65.8° | 180.0° |
| H24 | C23 | C24 | H26 | 112.5° | 65.0° |
| H24 | C23 | C24 | H27 | 7.3° | 175.0° |
| H25 | C23 | C24 | H26 | 127.9° | 55.0° |
| H25 | C23 | C24 | H27 | 112.3° | 65.0° |
| H26 | C24 | O25 | H28 | 59.9° | 60.0° |
| H27 | C24 | O25 | H28 | 59.9° | 60.1° |
