MTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CS | S5' | sing | 1.81Å | 1.79Å | |
| CS | HS1 | sing | 1.09Å | 1.12Å | |
| CS | HS2 | sing | 1.09Å | 1.11Å | |
| CS | HS3 | sing | 1.09Å | 1.12Å | |
| S5' | C5' | sing | 1.81Å | 1.82Å | |
| 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 | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| N4' | C1' | sing | 1.48Å | 1.46Å | |
| N4' | H4'1 | sing | 1.01Å | 1.02Å | |
| N4' | H4'2 | sing | 1.01Å | 1.02Å | |
| C2' | O2' | sing | 1.43Å | 1.47Å | |
| C2' | C3' | sing | 1.55Å | 1.60Å | |
| C2' | C1' | sing | 1.54Å | 1.57Å | |
| C2' | H1 | sing | 1.09Å | 1.11Å | |
| O2' | H2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.49Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | H2 | sing | 0.97Å | 0.95Å | |
| C1' | C9 | sing | 1.51Å | 1.57Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C9 | C8 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.43Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.41Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.30Å | 1.39Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.35Å | 1.42Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S5' | CS | HS1 | 100.7° | 109.5° |
| S5' | CS | HS2 | 115.5° | 109.5° |
| S5' | CS | HS3 | 115.5° | 109.5° |
| CS | S5' | C5' | 100.8° | 100.0° |
| HS1 | CS | HS2 | 115.6° | 109.5° |
| HS1 | CS | HS3 | 115.6° | 109.5° |
| HS2 | CS | HS3 | 95.0° | 109.5° |
| S5' | C5' | C4' | 113.3° | 109.4° |
| S5' | C5' | H5'1 | 110.8° | 109.5° |
| S5' | C5' | H5'2 | 110.8° | 109.5° |
| C4' | C5' | H5'1 | 110.8° | 109.5° |
| C4' | C5' | H5'2 | 110.8° | 109.4° |
| C5' | C4' | N4' | 108.0° | 110.7° |
| C5' | C4' | C3' | 113.3° | 110.7° |
| C5' | C4' | H4' | 107.4° | 110.6° |
| H5'1 | C5' | H5'2 | 99.6° | 109.5° |
| N4' | C4' | C3' | 107.9° | 103.4° |
| N4' | C4' | H4' | 112.8° | 110.6° |
| C4' | N4' | C1' | 112.5° | 105.9° |
| C4' | N4' | H4'1 | 111.1° | 110.1° |
| C4' | N4' | H4'2 | 111.1° | 110.1° |
| C3' | C4' | H4' | 107.4° | 110.6° |
| C4' | C3' | C2' | 102.1° | 102.9° |
| C4' | C3' | O3' | 109.9° | 111.1° |
| C4' | C3' | H3' | 114.5° | 110.5° |
| C1' | N4' | H4'1 | 111.1° | 110.2° |
| C1' | N4' | H4'2 | 111.1° | 110.3° |
| N4' | C1' | C2' | 104.4° | 107.1° |
| N4' | C1' | C9 | 107.8° | 109.9° |
| N4' | C1' | H1' | 116.6° | 109.9° |
| H4'1 | N4' | H4'2 | 99.2° | 110.1° |
| O2' | C2' | C3' | 111.8° | 110.2° |
| O2' | C2' | C1' | 111.5° | 110.3° |
| O2' | C2' | H1 | 106.0° | 110.3° |
| C2' | O2' | H2' | 111.9° | 106.8° |
| C3' | C2' | C1' | 108.0° | 105.2° |
| C3' | C2' | H1 | 109.6° | 110.4° |
| C2' | C3' | O3' | 111.3° | 110.8° |
| C2' | C3' | H3' | 113.2° | 110.7° |
| C1' | C2' | H1 | 110.0° | 110.3° |
| C2' | C1' | C9 | 116.9° | 110.0° |
| C2' | C1' | H1' | 107.5° | 109.9° |
| O3' | C3' | H3' | 105.8° | 110.6° |
| C3' | O3' | H2 | 110.0° | 106.8° |
| C9 | C1' | H1' | 104.1° | 109.9° |
| C1' | C9 | C8 | 124.5° | 126.1° |
| C1' | C9 | C4 | 132.3° | 126.1° |
| C8 | C9 | C4 | 103.1° | 107.9° |
| C9 | C8 | N7 | 115.6° | 109.4° |
| C9 | C8 | H8 | 125.0° | 125.3° |
| C9 | C4 | C5 | 105.8° | 106.6° |
| C9 | C4 | N3 | 128.9° | 134.1° |
| N7 | C8 | H8 | 119.3° | 125.3° |
| C8 | N7 | C5 | 104.8° | 108.8° |
| C8 | N7 | HN7 | 125.5° | 125.6° |
| C5 | N7 | HN7 | 129.7° | 125.6° |
| N7 | C5 | C6 | 130.0° | 134.1° |
| N7 | C5 | C4 | 110.6° | 107.3° |
| C6 | C5 | C4 | 119.4° | 118.5° |
| C5 | C6 | O6 | 126.5° | 120.8° |
| C5 | C6 | N1 | 114.1° | 118.4° |
| C5 | C4 | N3 | 125.3° | 119.4° |
| O6 | C6 | N1 | 119.4° | 120.8° |
| C6 | N1 | C2 | 124.2° | 120.6° |
| C6 | N1 | HN1 | 118.7° | 119.7° |
| C2 | N1 | HN1 | 117.0° | 119.7° |
| N1 | C2 | N3 | 121.7° | 122.1° |
| N1 | C2 | H3 | 120.1° | 118.9° |
| N3 | C2 | H3 | 118.2° | 118.9° |
| C2 | N3 | C4 | 115.2° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S5' | CS | HS1 | HS2 | 125.2° | 120.0° |
| S5' | CS | HS1 | HS3 | 125.2° | 120.0° |
| S5' | CS | HS2 | HS3 | 121.4° | 120.0° |
| CS | S5' | C5' | C4' | 151.5° | 180.0° |
| CS | S5' | C5' | H5'1 | 83.2° | 60.0° |
| CS | S5' | C5' | H5'2 | 26.3° | 60.0° |
| HS1 | CS | HS2 | HS3 | 121.4° | 120.0° |
| HS1 | CS | S5' | C5' | 180.0° | 60.0° |
| HS2 | CS | S5' | C5' | 54.8° | 180.0° |
| HS3 | CS | S5' | C5' | 54.7° | 60.0° |
| S5' | C5' | C4' | H5'1 | 125.2° | 120.0° |
| S5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| S5' | C5' | H5'1 | H5'2 | 116.7° | 120.0° |
| S5' | C5' | C4' | N4' | 161.5° | 67.3° |
| S5' | C5' | C4' | C3' | 79.0° | 178.7° |
| S5' | C5' | C4' | H4' | 39.5° | 55.7° |
| C4' | C5' | H5'1 | H5'2 | 116.6° | 120.0° |
| C5' | C4' | N4' | C3' | 122.8° | 118.6° |
| C5' | C4' | N4' | H4' | 118.6° | 123.0° |
| C5' | C4' | C3' | H4' | 118.5° | 123.0° |
| C5' | C4' | N4' | C1' | 99.6° | 157.6° |
| C5' | C4' | N4' | H4'1 | 135.1° | 83.2° |
| C5' | C4' | N4' | H4'2 | 25.7° | 38.4° |
| C5' | C4' | C3' | C2' | 98.2° | 155.7° |
| C5' | C4' | C3' | O3' | 143.5° | 85.8° |
| C5' | C4' | C3' | H3' | 24.5° | 37.5° |
| H5'1 | C5' | C4' | N4' | 36.2° | 52.7° |
| H5'1 | C5' | C4' | C3' | 155.7° | 61.3° |
| H5'1 | C5' | C4' | H4' | 85.7° | 175.7° |
| H5'2 | C5' | C4' | N4' | 73.3° | 172.7° |
| H5'2 | C5' | C4' | C3' | 46.2° | 58.7° |
| H5'2 | C5' | C4' | H4' | 164.7° | 64.3° |
| N4' | C4' | C3' | H4' | 122.0° | 118.4° |
| C4' | N4' | C1' | H4'1 | 125.2° | 119.1° |
| C4' | N4' | C1' | H4'2 | 125.3° | 119.1° |
| C4' | N4' | H4'1 | H4'2 | 117.0° | 121.7° |
| N4' | C4' | C3' | C2' | 21.3° | 37.1° |
| C4' | N4' | C1' | C2' | 13.6° | 25.3° |
| N4' | C4' | C3' | O3' | 97.0° | 155.7° |
| N4' | C4' | C3' | H3' | 144.1° | 81.1° |
| C4' | N4' | C1' | C9 | 111.4° | 144.8° |
| C4' | N4' | C1' | H1' | 132.0° | 94.1° |
| C3' | C4' | N4' | C1' | 23.2° | 39.0° |
| C3' | C4' | N4' | H4'1 | 102.0° | 158.2° |
| C3' | C4' | N4' | H4'2 | 148.5° | 80.1° |
| C4' | C3' | C2' | O2' | 136.3° | 97.2° |
| C4' | C3' | C2' | O3' | 117.3° | 118.8° |
| C4' | C3' | C2' | H3' | 123.7° | 118.1° |
| C4' | C3' | C2' | C1' | 13.3° | 21.7° |
| C4' | C3' | C2' | H1 | 106.5° | 140.7° |
| C4' | C3' | O3' | H3' | 124.2° | 123.2° |
| C4' | C3' | O3' | H2 | 180.0° | 175.2° |
| H4' | C4' | N4' | C1' | 141.8° | 79.4° |
| H4' | C4' | N4' | H4'1 | 16.5° | 39.8° |
| H4' | C4' | N4' | H4'2 | 92.9° | 161.5° |
| H4' | C4' | C3' | C2' | 143.2° | 81.3° |
| H4' | C4' | C3' | O3' | 25.0° | 37.2° |
| H4' | C4' | C3' | H3' | 94.0° | 160.5° |
| C1' | N4' | H4'1 | H4'2 | 117.0° | 121.9° |
| N4' | C1' | C2' | O2' | 123.9° | 120.2° |
| N4' | C1' | C2' | C3' | 0.7° | 1.4° |
| N4' | C1' | C2' | C9 | 119.0° | 119.5° |
| N4' | C1' | C2' | H1' | 124.5° | 119.4° |
| N4' | C1' | C2' | H1 | 118.9° | 117.7° |
| N4' | C1' | C9 | H1' | 124.5° | 121.1° |
| N4' | C1' | C9 | C8 | 60.1° | 25.0° |
| N4' | C1' | C9 | C4 | 119.8° | 155.2° |
| H4'1 | N4' | C1' | C2' | 111.6° | 144.4° |
| H4'1 | N4' | C1' | C9 | 123.4° | 96.1° |
| H4'1 | N4' | C1' | H1' | 6.8° | 25.0° |
| H4'2 | N4' | C1' | C2' | 138.9° | 93.8° |
| H4'2 | N4' | C1' | C9 | 13.9° | 25.8° |
| H4'2 | N4' | C1' | H1' | 102.7° | 146.8° |
| O2' | C2' | C3' | C1' | 123.0° | 118.9° |
| O2' | C2' | C3' | H1 | 117.2° | 122.1° |
| O2' | C2' | C1' | H1 | 117.2° | 122.0° |
| O2' | C2' | C3' | O3' | 19.0° | 21.6° |
| O2' | C2' | C3' | H3' | 100.1° | 144.7° |
| O2' | C2' | C1' | C9 | 117.2° | 120.3° |
| O2' | C2' | C1' | H1' | 0.6° | 0.8° |
| C3' | C2' | C1' | H1 | 119.6° | 119.1° |
| C3' | C2' | O2' | H2' | 180.0° | 64.2° |
| C2' | C3' | O3' | H3' | 123.4° | 123.1° |
| C2' | C3' | O3' | H2 | 67.6° | 61.5° |
| C3' | C2' | C1' | C9 | 119.6° | 120.9° |
| C3' | C2' | C1' | H1' | 123.8° | 118.0° |
| C1' | C2' | O2' | H2' | 59.0° | 180.0° |
| C1' | C2' | C3' | O3' | 104.0° | 140.5° |
| C1' | C2' | C3' | H3' | 136.9° | 96.4° |
| C2' | C1' | C9 | H1' | 118.4° | 121.2° |
| C2' | C1' | C9 | C8 | 177.2° | 92.7° |
| C2' | C1' | C9 | C4 | 2.6° | 87.0° |
| H1 | C2' | O2' | H2' | 60.6° | 57.9° |
| H1 | C2' | C3' | O3' | 136.2° | 100.5° |
| H1 | C2' | C3' | H3' | 17.2° | 22.6° |
| H1 | C2' | C1' | C9 | 0.0° | 1.8° |
| H1 | C2' | C1' | H1' | 116.6° | 122.9° |
| H3' | C3' | O3' | H2 | 55.8° | 61.7° |
| C1' | C9 | C8 | C4 | 179.9° | 179.8° |
| C1' | C9 | C8 | N7 | 180.0° | 180.0° |
| C1' | C9 | C8 | H8 | 0.0° | 0.0° |
| C1' | C9 | C4 | C5 | 179.9° | 179.9° |
| C1' | C9 | C4 | N3 | 0.1° | 0.7° |
| H1' | C1' | C9 | C8 | 64.4° | 146.1° |
| H1' | C1' | C9 | C4 | 115.8° | 34.1° |
| C9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C9 | C8 | N7 | C5 | 0.2° | 0.1° |
| C9 | C8 | N7 | HN7 | 179.8° | 180.0° |
| C8 | C9 | C4 | C5 | 0.1° | 0.3° |
| C8 | C9 | C4 | N3 | 179.7° | 179.5° |
| C4 | C9 | C8 | N7 | 0.1° | 0.2° |
| C4 | C9 | C8 | H8 | 179.8° | 179.8° |
| C9 | C4 | C5 | N7 | 0.0° | 0.4° |
| C9 | C4 | C5 | C6 | 179.6° | 179.9° |
| C9 | C4 | C5 | N3 | 179.8° | 179.3° |
| C9 | C4 | N3 | C2 | 179.8° | 179.7° |
| C8 | N7 | C5 | HN7 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 179.6° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.3° |
| H8 | C8 | N7 | C5 | 179.8° | 180.0° |
| H8 | C8 | N7 | HN7 | 0.2° | 0.0° |
| N7 | C5 | C6 | C4 | 179.5° | 179.7° |
| N7 | C5 | C6 | O6 | 0.4° | 0.0° |
| N7 | C5 | C6 | N1 | 179.9° | 179.9° |
| N7 | C5 | C4 | N3 | 179.8° | 179.7° |
| HN7 | N7 | C5 | C6 | 0.4° | 0.1° |
| HN7 | N7 | C5 | C4 | 179.9° | 179.8° |
| C5 | C6 | O6 | N1 | 179.7° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C5 | C6 | N1 | HN1 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.5° |
| C4 | C5 | C6 | O6 | 179.9° | 179.7° |
| C4 | C5 | C6 | N1 | 0.4° | 0.3° |
| C5 | C4 | N3 | C2 | 0.4° | 0.6° |
| O6 | C6 | N1 | C2 | 179.9° | 180.0° |
| O6 | C6 | N1 | HN1 | 0.1° | 0.0° |
| C6 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H3 | 180.0° | 180.0° |
| N1 | C2 | N3 | H3 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| HN1 | N1 | C2 | N3 | 180.0° | 180.0° |
| HN1 | N1 | C2 | H3 | 0.0° | 0.0° |
| H3 | C2 | N3 | C4 | 179.9° | 179.7° |
