I3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3' | doub | 1.24Å | 1.24Å | |
| C3' | C3 | sing | 1.44Å | 1.48Å | |
| C3' | H3' | sing | 1.12Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C9 | sing | 1.42Å | 1.49Å | Aromatic |
| C2 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N | C8 | sing | 1.38Å | 1.34Å | Aromatic |
| N | HN | sing | 1.01Å | 1.00Å | |
| C8 | C9 | doub | 1.40Å | 1.47Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3' | C3 | 118.8° | 123.8° |
| O | C3' | H3' | 120.6° | 117.9° |
| C3 | C3' | H3' | 120.6° | 118.3° |
| C3' | C3 | C2 | 123.8° | 124.2° |
| C3' | C3 | C9 | 127.5° | 128.1° |
| C2 | C3 | C9 | 108.7° | 107.7° |
| C3 | C2 | N | 107.8° | 108.0° |
| C3 | C2 | H2 | 126.1° | 131.7° |
| C3 | C9 | C8 | 103.3° | 107.1° |
| C3 | C9 | C4 | 135.8° | 134.1° |
| N | C2 | H2 | 126.1° | 120.4° |
| C2 | N | C8 | 113.3° | 110.2° |
| C2 | N | HN | 123.3° | 125.0° |
| C8 | N | HN | 123.4° | 124.9° |
| N | C8 | C9 | 106.9° | 107.1° |
| N | C8 | C7 | 134.8° | 130.3° |
| C9 | C8 | C7 | 118.2° | 122.6° |
| C8 | C9 | C4 | 120.9° | 118.8° |
| C8 | C7 | C6 | 119.3° | 117.6° |
| C8 | C7 | H7 | 120.3° | 121.4° |
| C9 | C4 | C5 | 119.1° | 119.2° |
| C9 | C4 | H4 | 120.5° | 120.9° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.8° |
| C4 | C5 | H5 | 119.5° | 119.5° |
| C6 | C5 | H5 | 119.5° | 119.7° |
| C5 | C6 | C7 | 121.4° | 121.0° |
| C5 | C6 | H6 | 119.3° | 119.5° |
| C7 | C6 | H6 | 119.3° | 119.4° |
| C6 | C7 | H7 | 120.4° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3' | C3 | H3' | 180.0° | 180.0° |
| O | C3' | C3 | C2 | 178.3° | 0.0° |
| O | C3' | C3 | C9 | 1.2° | 179.9° |
| C3' | C3 | C2 | C9 | 177.5° | 180.0° |
| C3' | C3 | C2 | N | 178.7° | 180.0° |
| C3' | C3 | C2 | H2 | 1.3° | 0.0° |
| C3' | C3 | C9 | C8 | 177.6° | 180.0° |
| C3' | C3 | C9 | C4 | 1.0° | 0.0° |
| H3' | C3' | C3 | C2 | 1.8° | 180.0° |
| H3' | C3' | C3 | C9 | 178.8° | 0.0° |
| C3 | C2 | N | H2 | 180.0° | 180.0° |
| C3 | C2 | N | C8 | 1.8° | 0.0° |
| C3 | C2 | N | HN | 178.2° | 180.0° |
| C2 | C3 | C9 | C8 | 0.2° | 0.0° |
| C2 | C3 | C9 | C4 | 178.4° | 180.0° |
| C9 | C3 | C2 | N | 1.2° | 0.0° |
| C9 | C3 | C2 | H2 | 178.9° | 180.0° |
| C3 | C9 | C8 | N | 0.9° | 0.1° |
| C3 | C9 | C8 | C4 | 178.9° | 180.0° |
| C3 | C9 | C8 | C7 | 177.7° | 179.9° |
| C3 | C9 | C4 | C5 | 178.7° | 180.0° |
| C3 | C9 | C4 | H4 | 1.3° | 0.0° |
| C2 | N | C8 | HN | 180.0° | 180.0° |
| C2 | N | C8 | C9 | 1.7° | 0.1° |
| C2 | N | C8 | C7 | 177.8° | 179.9° |
| H2 | C2 | N | C8 | 178.2° | 180.0° |
| H2 | C2 | N | HN | 1.8° | 0.0° |
| N | C8 | C9 | C7 | 176.9° | 179.9° |
| N | C8 | C9 | C4 | 179.8° | 180.0° |
| N | C8 | C7 | C6 | 178.6° | 179.9° |
| N | C8 | C7 | H7 | 1.5° | 0.1° |
| HN | N | C8 | C9 | 178.3° | 179.9° |
| HN | N | C8 | C7 | 2.2° | 0.1° |
| C8 | C9 | C4 | C5 | 2.9° | 0.1° |
| C8 | C9 | C4 | H4 | 177.1° | 180.0° |
| C9 | C8 | C7 | C6 | 2.8° | 0.1° |
| C9 | C8 | C7 | H7 | 177.3° | 179.8° |
| C7 | C8 | C9 | C4 | 3.4° | 0.1° |
| C8 | C7 | C6 | C5 | 1.8° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 178.2° | 180.0° |
| C9 | C4 | C5 | H4 | 180.0° | 179.9° |
| C9 | C4 | C5 | C6 | 1.9° | 0.1° |
| C9 | C4 | C5 | H5 | 178.1° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.1° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| H4 | C4 | C5 | C6 | 178.2° | 180.0° |
| H4 | C4 | C5 | H5 | 1.9° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 178.2° | 179.8° |
| H5 | C5 | C6 | C7 | 178.7° | 179.9° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
| H6 | C6 | C7 | H7 | 1.8° | 0.1° |
