T33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.46Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | I3 | sing | 2.09Å | 2.07Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O4 | C1' | sing | 1.36Å | 1.45Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | N8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| N8 | HN81 | sing | 1.01Å | 1.02Å | |
| N8 | HN82 | sing | 1.01Å | 1.02Å | |
| C9 | O9 | doub | 1.21Å | 1.23Å | |
| C9 | O10 | sing | 1.34Å | 1.26Å | |
| O10 | HO1 | sing | 0.97Å | 0.95Å | |
| C1' | C2' | doub | 1.39Å | 1.37Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.49Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | I3' | sing | 2.09Å | 2.20Å | |
| C3' | C4' | doub | 1.39Å | 1.43Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.38Å | |
| C4' | C5' | sing | 1.39Å | 1.44Å | Aromatic |
| O4' | HO'4 | sing | 0.97Å | 0.95Å | |
| C5' | C6' | doub | 1.38Å | 1.35Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.0° | 120.1° |
| C2 | C1 | C7 | 115.9° | 119.9° |
| C1 | C2 | C3 | 124.6° | 120.1° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C6 | C1 | C7 | 131.0° | 120.0° |
| C1 | C6 | C5 | 124.1° | 120.1° |
| C1 | C6 | H6 | 119.1° | 119.9° |
| C1 | C7 | C8 | 130.6° | 109.5° |
| C1 | C7 | H71 | 104.9° | 109.5° |
| C1 | C7 | H72 | 104.9° | 109.4° |
| C3 | C2 | H2 | 116.0° | 119.9° |
| C2 | C3 | I3 | 115.2° | 120.1° |
| C2 | C3 | C4 | 121.2° | 119.9° |
| I3 | C3 | C4 | 123.6° | 120.0° |
| C3 | C4 | O4 | 114.7° | 120.1° |
| C3 | C4 | C5 | 114.8° | 119.9° |
| O4 | C4 | C5 | 130.5° | 120.1° |
| C4 | O4 | C1' | 127.0° | 106.8° |
| C4 | C5 | C6 | 122.4° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| O4 | C1' | C2' | 106.5° | 120.0° |
| O4 | C1' | C6' | 124.7° | 120.0° |
| C6 | C5 | H5 | 117.9° | 120.0° |
| C5 | C6 | H6 | 116.9° | 119.9° |
| C8 | C7 | H71 | 104.9° | 109.5° |
| C8 | C7 | H72 | 104.8° | 109.5° |
| C7 | C8 | N8 | 114.4° | 109.5° |
| C7 | C8 | C9 | 106.6° | 109.5° |
| C7 | C8 | H8 | 110.9° | 109.5° |
| H71 | C7 | H72 | 104.2° | 109.4° |
| N8 | C8 | C9 | 116.5° | 109.5° |
| N8 | C8 | H8 | 99.7° | 109.5° |
| C8 | N8 | HN81 | 114.3° | 106.8° |
| C8 | N8 | HN82 | 110.4° | 106.7° |
| C9 | C8 | H8 | 108.5° | 109.5° |
| C8 | C9 | O9 | 125.9° | 120.0° |
| C8 | C9 | O10 | 118.1° | 120.0° |
| HN81 | N8 | HN82 | 110.4° | 106.6° |
| O9 | C9 | O10 | 116.0° | 120.0° |
| C9 | O10 | HO1 | 118.0° | 120.0° |
| C2' | C1' | C6' | 128.8° | 120.0° |
| C1' | C2' | C3' | 125.3° | 120.0° |
| C1' | C2' | H2' | 117.0° | 120.0° |
| C1' | C6' | C5' | 104.7° | 120.0° |
| C1' | C6' | H6' | 131.2° | 120.0° |
| C3' | C2' | H2' | 117.8° | 120.0° |
| C2' | C3' | I3' | 126.9° | 120.0° |
| C2' | C3' | C4' | 107.9° | 120.0° |
| I3' | C3' | C4' | 125.2° | 120.0° |
| C3' | C4' | O4' | 115.4° | 120.0° |
| C3' | C4' | C5' | 126.1° | 120.0° |
| O4' | C4' | C5' | 118.5° | 120.0° |
| C4' | O4' | HO'4 | 115.4° | 106.9° |
| C4' | C5' | C6' | 127.3° | 120.0° |
| C4' | C5' | H5' | 119.8° | 120.0° |
| C6' | C5' | H5' | 112.9° | 120.0° |
| C5' | C6' | H6' | 124.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 176.1° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | I3 | 178.6° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C2 | C1 | C7 | C8 | 115.8° | 90.2° |
| C2 | C1 | C7 | H71 | 119.0° | 149.7° |
| C2 | C1 | C7 | H72 | 9.5° | 29.8° |
| C6 | C1 | C2 | C3 | 0.3° | 0.5° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 178.6° | 180.0° |
| C6 | C1 | C7 | C8 | 68.2° | 90.0° |
| C6 | C1 | C7 | H71 | 57.1° | 30.1° |
| C6 | C1 | C7 | H72 | 166.6° | 150.0° |
| C7 | C1 | C2 | C3 | 177.0° | 179.7° |
| C7 | C1 | C2 | H2 | 3.0° | 0.2° |
| C7 | C1 | C6 | C5 | 176.4° | 180.0° |
| C7 | C1 | C6 | H6 | 3.6° | 0.1° |
| C1 | C7 | C8 | H71 | 125.3° | 120.1° |
| C1 | C7 | C8 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 110.0° | 120.0° |
| C1 | C7 | C8 | N8 | 20.6° | 60.0° |
| C1 | C7 | C8 | C9 | 150.9° | 180.0° |
| C1 | C7 | C8 | H8 | 91.2° | 60.0° |
| C2 | C3 | I3 | C4 | 177.3° | 179.7° |
| C2 | C3 | C4 | O4 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 2.1° | 0.2° |
| H2 | C2 | C3 | I3 | 1.4° | 0.3° |
| H2 | C2 | C3 | C4 | 178.8° | 180.0° |
| I3 | C3 | C4 | O4 | 2.3° | 0.0° |
| I3 | C3 | C4 | C5 | 179.3° | 179.9° |
| C3 | C4 | O4 | C5 | 178.1° | 179.9° |
| C3 | C4 | O4 | C1' | 93.8° | 174.4° |
| C3 | C4 | C5 | C6 | 2.2° | 0.1° |
| C3 | C4 | C5 | H5 | 177.8° | 180.0° |
| O4 | C4 | C5 | C6 | 179.7° | 180.0° |
| O4 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | O4 | C1' | C2' | 19.2° | 85.4° |
| C4 | O4 | C1' | C6' | 162.5° | 94.9° |
| C5 | C4 | O4 | C1' | 88.0° | 5.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| O4 | C1' | C2' | C6' | 178.3° | 179.7° |
| O4 | C1' | C2' | C3' | 178.7° | 179.7° |
| O4 | C1' | C2' | H2' | 1.3° | 0.3° |
| O4 | C1' | C6' | C5' | 179.4° | 180.0° |
| O4 | C1' | C6' | H6' | 0.6° | 0.1° |
| H5 | C5 | C6 | H6 | 1.4° | 0.1° |
| C8 | C7 | H71 | H72 | 109.9° | 120.0° |
| C7 | C8 | N8 | C9 | 125.2° | 120.0° |
| C7 | C8 | N8 | H8 | 118.4° | 120.0° |
| C7 | C8 | C9 | H8 | 119.5° | 120.0° |
| C7 | C8 | N8 | HN81 | 180.0° | 60.0° |
| C7 | C8 | N8 | HN82 | 54.8° | 53.7° |
| C7 | C8 | C9 | O9 | 119.1° | 90.1° |
| C7 | C8 | C9 | O10 | 59.9° | 90.0° |
| H71 | C7 | C8 | N8 | 145.9° | 60.0° |
| H71 | C7 | C8 | C9 | 83.8° | 59.9° |
| H71 | C7 | C8 | H8 | 34.1° | 179.9° |
| H72 | C7 | C8 | N8 | 104.7° | 180.0° |
| H72 | C7 | C8 | C9 | 25.6° | 60.0° |
| H72 | C7 | C8 | H8 | 143.5° | 60.0° |
| N8 | C8 | C9 | H8 | 111.4° | 120.0° |
| C8 | N8 | HN81 | HN82 | 125.2° | 113.8° |
| N8 | C8 | C9 | O9 | 10.0° | 29.9° |
| N8 | C8 | C9 | O10 | 171.0° | 150.0° |
| C9 | C8 | N8 | HN81 | 54.8° | 60.0° |
| C9 | C8 | N8 | HN82 | 180.0° | 173.7° |
| C8 | C9 | O9 | O10 | 179.0° | 179.9° |
| C8 | C9 | O10 | HO1 | 180.0° | 180.0° |
| H8 | C8 | N8 | HN81 | 61.6° | 180.0° |
| H8 | C8 | N8 | HN82 | 63.6° | 66.3° |
| H8 | C8 | C9 | O9 | 121.4° | 149.9° |
| H8 | C8 | C9 | O10 | 59.6° | 30.0° |
| O9 | C9 | O10 | HO1 | 1.0° | 0.1° |
| C1' | C2' | C3' | H2' | 180.0° | 179.4° |
| C1' | C2' | C3' | I3' | 178.7° | 179.8° |
| C1' | C2' | C3' | C4' | 1.3° | 0.6° |
| C2' | C1' | C6' | C5' | 1.4° | 0.3° |
| C2' | C1' | C6' | H6' | 178.6° | 179.8° |
| C6' | C1' | C2' | C3' | 0.5° | 0.6° |
| C6' | C1' | C2' | H2' | 179.6° | 180.0° |
| C1' | C6' | C5' | C4' | 0.5° | 0.0° |
| C1' | C6' | C5' | H6' | 180.0° | 179.9° |
| C1' | C6' | C5' | H5' | 179.5° | 180.0° |
| C2' | C3' | I3' | C4' | 177.0° | 179.7° |
| C2' | C3' | C4' | O4' | 179.8° | 179.7° |
| C2' | C3' | C4' | C5' | 2.2° | 0.3° |
| H2' | C2' | C3' | I3' | 1.2° | 0.4° |
| H2' | C2' | C3' | C4' | 178.7° | 180.0° |
| I3' | C3' | C4' | O4' | 2.3° | 0.0° |
| I3' | C3' | C4' | C5' | 179.6° | 180.0° |
| C3' | C4' | O4' | C5' | 178.2° | 179.9° |
| C3' | C4' | O4' | HO'4 | 179.9° | 89.9° |
| C3' | C4' | C5' | C6' | 1.3° | 0.0° |
| C3' | C4' | C5' | H5' | 178.7° | 180.0° |
| O4' | C4' | C5' | C6' | 179.3° | 179.9° |
| O4' | C4' | C5' | H5' | 0.7° | 0.0° |
| C5' | C4' | O4' | HO'4 | 1.8° | 90.0° |
| C4' | C5' | C6' | H5' | 180.0° | 180.0° |
| C4' | C5' | C6' | H6' | 179.5° | 180.0° |
| H5' | C5' | C6' | H6' | 0.5° | 0.1° |
