MTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CS | S5' | sing | 1.81Å | 1.81Å | |
| CS | HCS1 | sing | 1.09Å | 1.12Å | |
| CS | HCS2 | sing | 1.09Å | 1.11Å | |
| CS | HCS3 | sing | 1.09Å | 1.12Å | |
| S5' | C5' | sing | 1.81Å | 1.83Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | N4' | sing | 1.49Å | 1.47Å | |
| C4' | C3' | sing | 1.55Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| N4' | C1' | sing | 1.48Å | 1.46Å | |
| N4' | HN4 | sing | 1.01Å | 1.02Å | |
| C2' | O2' | sing | 1.43Å | 1.47Å | |
| C2' | C3' | sing | 1.55Å | 1.59Å | |
| C2' | C1' | sing | 1.54Å | 1.57Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO'2 | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.49Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | H3T | sing | 0.97Å | 0.95Å | |
| C1' | C9 | sing | 1.51Å | 1.61Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| C9 | C8 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.51Å | 1.43Å | |
| C5 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.47Å | 1.34Å | |
| C6 | N1 | sing | 1.48Å | 1.39Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| N6 | H61 | sing | 1.01Å | 1.02Å | |
| N6 | H62 | sing | 1.01Å | 1.02Å | |
| N1 | C2 | sing | 1.37Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.30Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.37Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S5' | CS | HCS1 | 115.5° | 109.5° |
| S5' | CS | HCS2 | 100.8° | 109.5° |
| S5' | CS | HCS3 | 115.5° | 109.5° |
| CS | S5' | C5' | 100.8° | 100.0° |
| HCS1 | CS | HCS2 | 115.5° | 109.5° |
| HCS1 | CS | HCS3 | 94.9° | 109.4° |
| HCS2 | CS | HCS3 | 115.5° | 109.5° |
| S5' | C5' | C4' | 114.0° | 109.5° |
| S5' | C5' | H5'1 | 110.6° | 109.4° |
| S5' | C5' | H5'2 | 110.6° | 109.5° |
| C4' | C5' | H5'1 | 110.5° | 109.5° |
| C4' | C5' | H5'2 | 110.6° | 109.5° |
| C5' | C4' | N4' | 108.1° | 110.7° |
| C5' | C4' | C3' | 113.5° | 110.6° |
| C5' | C4' | H4' | 107.2° | 110.6° |
| H5'1 | C5' | H5'2 | 99.7° | 109.5° |
| N4' | C4' | C3' | 108.1° | 103.3° |
| N4' | C4' | H4' | 112.8° | 110.7° |
| C4' | N4' | C1' | 112.5° | 105.8° |
| C4' | N4' | HN4 | 111.1° | 106.7° |
| C3' | C4' | H4' | 107.2° | 110.7° |
| C4' | C3' | C2' | 101.6° | 102.8° |
| C4' | C3' | O3' | 111.1° | 111.1° |
| C4' | C3' | H3' | 114.3° | 110.5° |
| C1' | N4' | HN4 | 111.1° | 106.7° |
| N4' | C1' | C2' | 103.4° | 107.1° |
| N4' | C1' | C9 | 107.2° | 109.9° |
| N4' | C1' | H1' | 117.5° | 109.9° |
| O2' | C2' | C3' | 110.3° | 110.2° |
| O2' | C2' | C1' | 110.1° | 110.3° |
| O2' | C2' | H2' | 108.3° | 110.3° |
| C2' | O2' | HO'2 | 110.3° | 106.8° |
| C3' | C2' | C1' | 109.0° | 105.2° |
| C3' | C2' | H2' | 109.4° | 110.4° |
| C2' | C3' | O3' | 111.7° | 110.8° |
| C2' | C3' | H3' | 113.7° | 110.7° |
| C1' | C2' | H2' | 109.6° | 110.3° |
| C2' | C1' | C9 | 116.6° | 110.1° |
| C2' | C1' | H1' | 108.2° | 109.9° |
| O3' | C3' | H3' | 104.7° | 110.7° |
| C3' | O3' | H3T | 111.1° | 106.7° |
| C9 | C1' | H1' | 104.5° | 109.9° |
| C1' | C9 | C8 | 125.1° | 126.4° |
| C1' | C9 | C4 | 130.6° | 126.3° |
| C8 | C9 | C4 | 104.3° | 107.3° |
| C9 | C8 | N7 | 114.7° | 108.7° |
| C9 | C8 | H8 | 125.1° | 125.7° |
| C9 | C4 | C5 | 106.2° | 107.1° |
| C9 | C4 | N3 | 125.7° | 131.2° |
| N7 | C8 | H8 | 120.3° | 125.7° |
| C8 | N7 | C5 | 104.0° | 108.7° |
| C8 | N7 | H7 | 126.2° | 125.7° |
| C5 | N7 | H7 | 129.8° | 125.6° |
| N7 | C5 | C6 | 133.7° | 130.8° |
| N7 | C5 | C4 | 110.8° | 108.3° |
| C6 | C5 | C4 | 115.5° | 121.0° |
| C5 | C6 | N6 | 122.3° | 110.1° |
| C5 | C6 | N1 | 117.4° | 106.3° |
| C5 | C6 | H6 | 96.0° | 110.1° |
| C5 | C4 | N3 | 128.1° | 121.7° |
| N6 | C6 | N1 | 120.2° | 110.2° |
| N6 | C6 | H6 | 26.4° | 110.1° |
| C6 | N6 | H61 | 107.7° | 106.7° |
| C6 | N6 | H62 | 122.3° | 106.7° |
| N1 | C6 | H6 | 146.6° | 110.0° |
| C6 | N1 | C2 | 120.7° | 120.3° |
| C6 | N1 | HN1 | 108.2° | 119.9° |
| H61 | N6 | H62 | 107.6° | 106.7° |
| C2 | N1 | HN1 | 108.2° | 119.9° |
| N1 | C2 | N3 | 126.7° | 122.1° |
| N1 | C2 | H2 | 116.8° | 119.0° |
| N3 | C2 | H2 | 116.5° | 118.9° |
| C2 | N3 | C4 | 111.6° | 118.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S5' | CS | HCS1 | HCS2 | 117.3° | 120.0° |
| S5' | CS | HCS1 | HCS3 | 121.3° | 120.0° |
| S5' | CS | HCS2 | HCS3 | 125.3° | 120.0° |
| CS | S5' | C5' | C4' | 75.7° | 180.0° |
| CS | S5' | C5' | H5'1 | 49.5° | 60.0° |
| CS | S5' | C5' | H5'2 | 159.0° | 60.0° |
| HCS1 | CS | HCS2 | HCS3 | 109.5° | 119.9° |
| HCS1 | CS | S5' | C5' | 54.7° | 60.0° |
| HCS2 | CS | S5' | C5' | 180.0° | 60.1° |
| HCS3 | CS | S5' | C5' | 54.7° | 179.9° |
| S5' | C5' | C4' | H5'1 | 125.3° | 119.9° |
| S5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| S5' | C5' | H5'1 | H5'2 | 116.4° | 120.0° |
| S5' | C5' | C4' | N4' | 49.7° | 68.7° |
| S5' | C5' | C4' | C3' | 169.6° | 177.4° |
| S5' | C5' | C4' | H4' | 72.2° | 54.3° |
| C4' | C5' | H5'1 | H5'2 | 116.4° | 120.1° |
| C5' | C4' | N4' | C3' | 123.2° | 118.5° |
| C5' | C4' | N4' | H4' | 118.4° | 123.0° |
| C5' | C4' | C3' | H4' | 118.2° | 123.0° |
| C5' | C4' | N4' | C1' | 98.7° | 157.6° |
| C5' | C4' | N4' | HN4 | 26.5° | 89.0° |
| C5' | C4' | C3' | C2' | 98.3° | 155.7° |
| C5' | C4' | C3' | O3' | 142.9° | 85.8° |
| C5' | C4' | C3' | H3' | 24.6° | 37.5° |
| H5'1 | C5' | C4' | N4' | 175.0° | 51.2° |
| H5'1 | C5' | C4' | C3' | 65.1° | 62.7° |
| H5'1 | C5' | C4' | H4' | 53.1° | 174.3° |
| H5'2 | C5' | C4' | N4' | 75.6° | 171.3° |
| H5'2 | C5' | C4' | C3' | 44.3° | 57.3° |
| H5'2 | C5' | C4' | H4' | 162.6° | 65.7° |
| N4' | C4' | C3' | H4' | 121.8° | 118.5° |
| C4' | N4' | C1' | HN4 | 125.3° | 113.3° |
| N4' | C4' | C3' | C2' | 21.6° | 37.2° |
| C4' | N4' | C1' | C2' | 14.9° | 25.3° |
| N4' | C4' | C3' | O3' | 97.2° | 155.7° |
| N4' | C4' | C3' | H3' | 144.5° | 81.0° |
| C4' | N4' | C1' | C9 | 108.9° | 144.9° |
| C4' | N4' | C1' | H1' | 134.0° | 94.0° |
| C3' | C4' | N4' | C1' | 24.5° | 39.1° |
| C3' | C4' | N4' | HN4 | 149.8° | 152.5° |
| C4' | C3' | C2' | O2' | 133.9° | 97.2° |
| C4' | C3' | C2' | O3' | 118.5° | 118.7° |
| C4' | C3' | C2' | H3' | 123.3° | 118.1° |
| C4' | C3' | C2' | C1' | 12.9° | 21.8° |
| C4' | C3' | C2' | H2' | 107.0° | 140.8° |
| C4' | C3' | O3' | H3' | 123.9° | 123.2° |
| C4' | C3' | O3' | H3T | 180.0° | 175.1° |
| H4' | C4' | N4' | C1' | 142.9° | 79.4° |
| H4' | C4' | N4' | HN4 | 91.9° | 34.0° |
| H4' | C4' | C3' | C2' | 143.5° | 81.3° |
| H4' | C4' | C3' | O3' | 24.6° | 37.2° |
| H4' | C4' | C3' | H3' | 93.6° | 160.5° |
| N4' | C1' | C2' | O2' | 120.7° | 120.2° |
| N4' | C1' | C2' | C3' | 0.4° | 1.3° |
| N4' | C1' | C2' | C9 | 117.3° | 119.5° |
| N4' | C1' | C2' | H1' | 125.3° | 119.3° |
| N4' | C1' | C2' | H2' | 120.1° | 117.7° |
| N4' | C1' | C9 | H1' | 125.3° | 121.1° |
| N4' | C1' | C9 | C8 | 53.6° | 23.6° |
| N4' | C1' | C9 | C4 | 126.4° | 156.7° |
| HN4 | N4' | C1' | C2' | 140.2° | 138.7° |
| HN4 | N4' | C1' | C9 | 16.4° | 101.7° |
| HN4 | N4' | C1' | H1' | 100.8° | 19.4° |
| O2' | C2' | C3' | C1' | 121.0° | 118.9° |
| O2' | C2' | C3' | H2' | 119.1° | 122.0° |
| O2' | C2' | C1' | H2' | 119.1° | 122.1° |
| O2' | C2' | C3' | O3' | 15.4° | 21.5° |
| O2' | C2' | C3' | H3' | 102.8° | 144.7° |
| O2' | C2' | C1' | C9 | 121.9° | 120.3° |
| O2' | C2' | C1' | H1' | 4.5° | 0.9° |
| C3' | C2' | C1' | H2' | 119.8° | 119.1° |
| C3' | C2' | O2' | HO'2 | 180.0° | 64.2° |
| C2' | C3' | O3' | H3' | 123.5° | 123.2° |
| C2' | C3' | O3' | H3T | 67.4° | 61.5° |
| C3' | C2' | C1' | C9 | 117.0° | 120.8° |
| C3' | C2' | C1' | H1' | 125.6° | 118.0° |
| C1' | C2' | O2' | HO'2 | 59.6° | 180.0° |
| C1' | C2' | C3' | O3' | 105.6° | 140.5° |
| C1' | C2' | C3' | H3' | 136.2° | 96.3° |
| C2' | C1' | C9 | H1' | 119.4° | 121.2° |
| C2' | C1' | C9 | C8 | 168.8° | 94.1° |
| C2' | C1' | C9 | C4 | 11.1° | 85.6° |
| H2' | C2' | O2' | HO'2 | 60.3° | 57.9° |
| H2' | C2' | C3' | O3' | 134.5° | 100.5° |
| H2' | C2' | C3' | H3' | 16.3° | 22.7° |
| H2' | C2' | C1' | C9 | 2.8° | 1.7° |
| H2' | C2' | C1' | H1' | 114.6° | 122.9° |
| H3' | C3' | O3' | H3T | 56.1° | 61.8° |
| C1' | C9 | C8 | C4 | 180.0° | 179.7° |
| C1' | C9 | C8 | N7 | 180.0° | 179.7° |
| C1' | C9 | C8 | H8 | 0.0° | 0.2° |
| C1' | C9 | C4 | C5 | 180.0° | 178.9° |
| C1' | C9 | C4 | N3 | 0.1° | 0.8° |
| H1' | C1' | C9 | C8 | 71.8° | 144.7° |
| H1' | C1' | C9 | C4 | 108.3° | 35.6° |
| C9 | C8 | N7 | H8 | 180.0° | 179.9° |
| C9 | C8 | N7 | C5 | 0.1° | 0.5° |
| C9 | C8 | N7 | H7 | 179.9° | 179.5° |
| C8 | C9 | C4 | C5 | 0.0° | 1.3° |
| C8 | C9 | C4 | N3 | 180.0° | 179.4° |
| C4 | C9 | C8 | N7 | 0.1° | 0.6° |
| C4 | C9 | C8 | H8 | 179.9° | 179.6° |
| C9 | C4 | C5 | N7 | 0.0° | 1.6° |
| C9 | C4 | C5 | C6 | 179.9° | 178.3° |
| C9 | C4 | C5 | N3 | 179.9° | 178.3° |
| C9 | C4 | N3 | C2 | 179.9° | 169.6° |
| C8 | N7 | C5 | H7 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 180.0° | 178.6° |
| C8 | N7 | C5 | C4 | 0.1° | 1.3° |
| H8 | C8 | N7 | C5 | 179.9° | 179.4° |
| H8 | C8 | N7 | H7 | 0.1° | 0.6° |
| N7 | C5 | C6 | C4 | 179.9° | 179.9° |
| N7 | C5 | C6 | N6 | 0.0° | 83.1° |
| N7 | C5 | C6 | N1 | 179.9° | 157.6° |
| N7 | C5 | C6 | H6 | 0.8° | 38.5° |
| N7 | C5 | C4 | N3 | 179.9° | 179.9° |
| H7 | N7 | C5 | C6 | 0.0° | 1.5° |
| H7 | N7 | C5 | C4 | 179.9° | 178.7° |
| C5 | C6 | N6 | N1 | 180.0° | 116.9° |
| C5 | C6 | N6 | H6 | 1.6° | 121.5° |
| C5 | C6 | N1 | H6 | 178.8° | 119.1° |
| C5 | C6 | N6 | H61 | 54.7° | 180.0° |
| C5 | C6 | N6 | H62 | 180.0° | 66.2° |
| C5 | C6 | N1 | C2 | 0.1° | 36.5° |
| C5 | C6 | N1 | HN1 | 125.2° | 143.5° |
| C6 | C5 | C4 | N3 | 0.0° | 0.1° |
| C4 | C5 | C6 | N6 | 179.9° | 96.8° |
| C4 | C5 | C6 | N1 | 0.0° | 22.6° |
| C4 | C5 | C6 | H6 | 179.3° | 141.7° |
| C5 | C4 | N3 | C2 | 0.0° | 12.5° |
| N6 | C6 | N1 | H6 | 1.2° | 121.6° |
| C6 | N6 | H61 | H62 | 133.6° | 113.8° |
| N6 | C6 | N1 | C2 | 179.9° | 82.8° |
| N6 | C6 | N1 | HN1 | 54.8° | 97.2° |
| N1 | C6 | N6 | H61 | 125.3° | 63.1° |
| N1 | C6 | N6 | H62 | 0.0° | 50.7° |
| C6 | N1 | C2 | HN1 | 125.3° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 29.0° |
| C6 | N1 | C2 | H2 | 179.9° | 150.9° |
| H6 | C6 | N6 | H61 | 53.1° | 58.4° |
| H6 | C6 | N6 | H62 | 178.4° | 172.2° |
| H6 | C6 | N1 | C2 | 178.9° | 155.6° |
| H6 | C6 | N1 | HN1 | 53.6° | 24.4° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 1.8° |
| HN1 | N1 | C2 | N3 | 125.2° | 151.0° |
| HN1 | N1 | C2 | H2 | 54.9° | 29.0° |
| H2 | C2 | N3 | C4 | 179.9° | 178.1° |
