FOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | H41 | sing | 1.01Å | 1.03Å | |
| N4 | H42 | sing | 1.01Å | 1.03Å | |
| N4 | H43 | sing | 1.01Å | 1.03Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.09Å | |
| C5 | H52 | sing | 1.09Å | 1.09Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | O7 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.09Å | 1.09Å | |
| C7 | H71 | sing | 1.09Å | 1.09Å | |
| C7 | H72 | sing | 1.09Å | 1.09Å | |
| C7 | H73 | sing | 1.09Å | 1.09Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N4 | H41 | 110.1° | 109.5° |
| C5 | N4 | H42 | 110.8° | 109.5° |
| C5 | N4 | H43 | 110.9° | 109.5° |
| N4 | C5 | C6 | 114.7° | 109.5° |
| N4 | C5 | H51 | 107.6° | 109.5° |
| N4 | C5 | H52 | 106.8° | 109.5° |
| H41 | N4 | H42 | 108.4° | 109.5° |
| H41 | N4 | H43 | 108.0° | 109.4° |
| H42 | N4 | H43 | 108.6° | 109.4° |
| C6 | C5 | H51 | 110.2° | 109.4° |
| C6 | C5 | H52 | 109.7° | 109.5° |
| C5 | C6 | C7 | 111.2° | 109.4° |
| C5 | C6 | O7 | 111.8° | 109.5° |
| C5 | C6 | H6 | 105.6° | 109.4° |
| H51 | C5 | H52 | 107.6° | 109.5° |
| C7 | C6 | O7 | 111.3° | 109.5° |
| C7 | C6 | H6 | 109.6° | 109.5° |
| C6 | C7 | H71 | 110.9° | 109.4° |
| C6 | C7 | H72 | 111.4° | 109.5° |
| C6 | C7 | H73 | 111.2° | 109.5° |
| O7 | C6 | H6 | 107.1° | 109.5° |
| C6 | O7 | HO7 | 111.8° | 106.9° |
| H71 | C7 | H72 | 107.2° | 109.4° |
| H71 | C7 | H73 | 107.9° | 109.5° |
| H72 | C7 | H73 | 108.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N4 | H41 | H42 | 121.4° | 120.1° |
| C5 | N4 | H41 | H43 | 121.2° | 120.0° |
| C5 | N4 | H42 | H43 | 122.0° | 120.0° |
| N4 | C5 | C6 | H51 | 121.5° | 120.0° |
| N4 | C5 | C6 | H52 | 120.2° | 120.0° |
| N4 | C5 | H51 | H52 | 114.8° | 120.0° |
| N4 | C5 | C6 | C7 | 69.3° | 180.0° |
| N4 | C5 | C6 | O7 | 55.7° | 60.0° |
| N4 | C5 | C6 | H6 | 171.9° | 60.0° |
| H41 | N4 | H42 | H43 | 117.0° | 119.9° |
| H41 | N4 | C5 | C6 | 179.7° | 60.1° |
| H41 | N4 | C5 | H51 | 57.3° | 180.0° |
| H41 | N4 | C5 | H52 | 58.0° | 60.0° |
| H42 | N4 | C5 | C6 | 59.8° | 60.0° |
| H42 | N4 | C5 | H51 | 177.2° | 60.0° |
| H42 | N4 | C5 | H52 | 61.9° | 180.0° |
| H43 | N4 | C5 | C6 | 60.8° | 180.0° |
| H43 | N4 | C5 | H51 | 62.1° | 60.0° |
| H43 | N4 | C5 | H52 | 177.4° | 60.0° |
| C6 | C5 | H51 | H52 | 119.6° | 120.0° |
| C5 | C6 | C7 | O7 | 125.3° | 120.0° |
| C5 | C6 | C7 | H6 | 116.4° | 119.9° |
| C5 | C6 | O7 | H6 | 115.2° | 120.0° |
| C5 | C6 | C7 | H71 | 48.3° | 180.0° |
| C5 | C6 | C7 | H72 | 167.6° | 60.0° |
| C5 | C6 | C7 | H73 | 71.8° | 60.1° |
| C5 | C6 | O7 | HO7 | 180.0° | 60.0° |
| H51 | C5 | C6 | C7 | 52.3° | 60.0° |
| H51 | C5 | C6 | O7 | 177.3° | 60.0° |
| H51 | C5 | C6 | H6 | 66.6° | 180.0° |
| H52 | C5 | C6 | C7 | 170.5° | 60.0° |
| H52 | C5 | C6 | O7 | 64.4° | 180.0° |
| H52 | C5 | C6 | H6 | 51.7° | 60.0° |
| C7 | C6 | O7 | H6 | 119.8° | 120.1° |
| C6 | C7 | H71 | H72 | 121.8° | 120.0° |
| C6 | C7 | H71 | H73 | 122.1° | 120.0° |
| C6 | C7 | H72 | H73 | 122.5° | 120.0° |
| C7 | C6 | O7 | HO7 | 55.0° | 59.9° |
| O7 | C6 | C7 | H71 | 173.6° | 60.0° |
| O7 | C6 | C7 | H72 | 67.1° | 180.0° |
| O7 | C6 | C7 | H73 | 53.6° | 59.9° |
| H6 | C6 | C7 | H71 | 68.1° | 60.0° |
| H6 | C6 | C7 | H72 | 51.1° | 59.9° |
| H6 | C6 | C7 | H73 | 171.8° | NaN° |
| H6 | C6 | O7 | HO7 | 64.7° | 180.0° |
| H71 | C7 | H72 | H73 | 116.0° | 120.0° |
