3K4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C2 | sing | 1.51Å | 1.54Å | |
| C2 | N6 | sing | 1.48Å | 1.43Å | |
| C2 | C5 | sing | 1.53Å | 1.40Å | |
| N6 | C5 | sing | 1.47Å | 1.42Å | |
| C5 | C7 | sing | 1.53Å | 1.45Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N6 | H7 | sing | 1.01Å | 1.00Å | |
| C | O1 | sing | 1.34Å | 141.22Å | |
| O1 | H5 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C2 | 121.0° | 120.0° |
| O | C | O1 | 115.2° | 120.0° |
| C | C2 | N6 | 117.4° | 117.7° |
| C | C2 | C5 | 113.9° | 117.7° |
| C | C2 | H6 | 116.1° | 115.7° |
| C2 | C | O1 | 99.1° | 120.0° |
| N6 | C2 | C5 | 60.3° | 58.5° |
| C2 | N6 | C5 | 58.8° | 62.6° |
| N6 | C2 | H6 | 118.4° | 117.6° |
| C2 | N6 | H7 | 120.2° | 111.0° |
| C2 | C5 | N6 | 60.9° | 58.9° |
| C2 | C5 | C7 | 135.9° | 117.6° |
| C2 | C5 | H1 | 109.0° | 117.6° |
| C5 | C2 | H6 | 119.1° | 117.8° |
| N6 | C5 | C7 | 125.4° | 117.6° |
| N6 | C5 | H1 | 108.7° | 117.7° |
| C5 | N6 | H7 | 120.2° | 111.0° |
| C7 | C5 | H1 | 108.3° | 115.7° |
| C5 | C7 | H2 | 109.5° | 109.5° |
| C5 | C7 | H3 | 109.5° | 109.4° |
| C5 | C7 | H4 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| C | O1 | H5 | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C2 | O1 | 126.7° | 180.0° |
| O | C | C2 | N6 | 14.1° | 31.4° |
| O | C | C2 | C5 | 53.5° | 98.3° |
| O | C | C2 | H6 | 162.5° | 114.9° |
| O | C | O1 | H5 | 90.0° | 0.0° |
| C | C2 | N6 | C5 | 103.2° | 107.1° |
| C | C2 | N6 | H6 | 147.6° | 145.6° |
| C | C2 | C5 | H6 | 142.8° | 146.0° |
| C | C2 | C5 | C7 | 3.1° | 0.2° |
| C | C2 | C5 | H1 | 149.6° | 145.7° |
| C | C2 | N6 | H7 | 147.6° | 149.4° |
| C2 | C | O1 | H5 | 90.0° | 180.0° |
| N6 | C2 | C5 | H6 | 108.0° | 106.9° |
| C2 | N6 | C5 | H7 | 109.1° | 103.5° |
| N6 | C2 | C5 | C7 | 112.3° | 107.2° |
| N6 | C2 | C5 | H1 | 101.3° | 107.2° |
| N6 | C2 | C | O1 | 140.8° | 148.6° |
| C2 | C5 | C7 | H1 | 146.6° | 146.2° |
| C2 | C5 | C7 | H2 | 180.0° | 60.7° |
| C2 | C5 | C7 | H3 | 60.0° | 179.3° |
| C2 | C5 | C7 | H4 | 60.0° | 59.3° |
| C5 | C2 | C | O1 | 73.2° | 81.7° |
| N6 | C5 | C7 | H1 | 130.5° | 146.4° |
| N6 | C5 | C7 | H2 | 97.1° | 128.1° |
| N6 | C5 | C7 | H3 | 22.9° | 111.9° |
| N6 | C5 | C7 | H4 | 142.9° | 8.1° |
| C5 | C7 | H2 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H4 | 120.0° | 120.0° |
| C5 | C7 | H3 | H4 | 120.0° | 119.9° |
| C7 | C5 | C2 | H6 | 139.7° | 145.9° |
| C7 | C5 | N6 | H7 | 123.1° | 149.4° |
| H1 | C5 | C7 | H2 | 33.4° | 85.5° |
| H1 | C5 | C7 | H3 | 153.4° | 34.5° |
| H1 | C5 | C7 | H4 | 86.6° | 154.4° |
| H1 | C5 | C2 | H6 | 6.7° | 0.3° |
| H1 | C5 | N6 | H7 | 7.3° | 3.7° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H6 | C2 | N6 | H7 | 0.0° | 3.7° |
| H6 | C2 | C | O1 | 70.8° | 65.1° |
