FXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | N8 | sing | 1.35Å | 1.28Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N8 | C1 | sing | 1.46Å | 1.47Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C1 | C25 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C25 | H253 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C9 | N8 | 125.6° | 120.0° |
| O10 | C9 | H9 | 115.3° | 120.0° |
| N8 | C9 | H9 | 119.2° | 120.0° |
| C9 | N8 | C1 | 121.3° | 120.0° |
| C9 | N8 | HN8 | 112.5° | 120.0° |
| C1 | N8 | HN8 | 126.3° | 120.0° |
| N8 | C1 | C25 | 105.1° | 109.5° |
| N8 | C1 | C2 | 104.6° | 109.5° |
| N8 | C1 | H1 | 116.2° | 109.4° |
| C25 | C1 | C2 | 112.3° | 109.5° |
| C25 | C1 | H1 | 109.1° | 109.5° |
| C1 | C25 | H251 | 113.8° | 109.5° |
| C1 | C25 | H252 | 105.1° | 109.5° |
| C1 | C25 | H253 | 113.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 113.7° | 109.4° |
| C1 | C2 | H21 | 110.7° | 109.5° |
| C1 | C2 | H22 | 110.6° | 109.5° |
| H251 | C25 | H252 | 113.9° | 109.5° |
| H251 | C25 | H253 | 96.7° | 109.4° |
| H252 | C25 | H253 | 113.8° | 109.5° |
| C3 | C2 | H21 | 110.7° | 109.5° |
| C3 | C2 | H22 | 110.7° | 109.5° |
| C2 | C3 | C4 | 106.7° | 109.4° |
| C2 | C3 | H31 | 113.3° | 109.5° |
| C2 | C3 | H32 | 113.3° | 109.5° |
| H21 | C2 | H22 | 99.6° | 109.4° |
| C4 | C3 | H31 | 113.3° | 109.5° |
| C4 | C3 | H32 | 113.3° | 109.4° |
| C3 | C4 | C5 | 112.3° | 109.5° |
| C3 | C4 | H41 | 111.2° | 109.5° |
| C3 | C4 | H42 | 111.2° | 109.5° |
| H31 | C3 | H32 | 97.2° | 109.5° |
| C5 | C4 | H41 | 111.2° | 109.5° |
| C5 | C4 | H42 | 111.2° | 109.4° |
| C4 | C5 | C6 | 108.4° | 109.5° |
| C4 | C5 | H51 | 112.6° | 109.5° |
| C4 | C5 | H52 | 112.6° | 109.4° |
| H41 | C4 | H42 | 99.2° | 109.5° |
| C6 | C5 | H51 | 112.6° | 109.5° |
| C6 | C5 | H52 | 112.6° | 109.4° |
| C5 | C6 | C7 | 113.6° | 109.5° |
| C5 | C6 | H61 | 110.7° | 109.5° |
| C5 | C6 | H62 | 110.7° | 109.5° |
| H51 | C5 | H52 | 97.8° | 109.5° |
| C7 | C6 | H61 | 110.7° | 109.5° |
| C7 | C6 | H62 | 110.7° | 109.4° |
| C6 | C7 | H71 | 110.7° | 109.6° |
| C6 | C7 | H72 | 113.6° | 109.4° |
| C6 | C7 | H73 | 110.7° | 109.5° |
| H61 | C6 | H62 | 99.6° | 109.4° |
| H71 | C7 | H72 | 110.7° | 109.4° |
| H71 | C7 | H73 | 99.6° | 109.5° |
| H72 | C7 | H73 | 110.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C9 | N8 | H9 | 180.0° | 180.0° |
| O10 | C9 | N8 | C1 | 3.9° | 0.0° |
| O10 | C9 | N8 | HN8 | 176.1° | 180.0° |
| C9 | N8 | C1 | HN8 | 180.0° | 180.0° |
| C9 | N8 | C1 | C25 | 105.5° | 90.0° |
| C9 | N8 | C1 | C2 | 136.1° | 150.0° |
| C9 | N8 | C1 | H1 | 15.2° | 30.0° |
| H9 | C9 | N8 | C1 | 176.1° | 180.0° |
| H9 | C9 | N8 | HN8 | 3.9° | 0.0° |
| N8 | C1 | C25 | C2 | 113.1° | 120.0° |
| N8 | C1 | C25 | H1 | 125.3° | 120.0° |
| N8 | C1 | C2 | H1 | 125.2° | 120.0° |
| N8 | C1 | C25 | H251 | 54.8° | 60.0° |
| N8 | C1 | C25 | H252 | 180.0° | 60.0° |
| N8 | C1 | C25 | H253 | 54.8° | 180.0° |
| N8 | C1 | C2 | C3 | 175.2° | 60.0° |
| N8 | C1 | C2 | H21 | 59.6° | 180.0° |
| N8 | C1 | C2 | H22 | 49.9° | 60.0° |
| HN8 | N8 | C1 | C25 | 74.5° | 90.0° |
| HN8 | N8 | C1 | C2 | 43.9° | 30.0° |
| HN8 | N8 | C1 | H1 | 164.8° | 150.0° |
| C25 | C1 | C2 | H1 | 121.3° | 120.0° |
| C1 | C25 | H251 | H252 | 120.5° | 120.1° |
| C1 | C25 | H251 | H253 | 119.8° | 120.0° |
| C1 | C25 | H252 | H253 | 125.2° | 120.0° |
| C25 | C1 | C2 | C3 | 71.4° | 180.0° |
| C25 | C1 | C2 | H21 | 53.9° | 60.0° |
| C25 | C1 | C2 | H22 | 163.3° | 60.0° |
| C2 | C1 | C25 | H251 | 167.9° | 60.0° |
| C2 | C1 | C25 | H252 | 66.9° | 180.0° |
| C2 | C1 | C25 | H253 | 58.4° | 60.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 116.5° | 120.0° |
| C1 | C2 | C3 | C4 | 163.3° | 180.0° |
| C1 | C2 | C3 | H31 | 38.1° | 60.0° |
| C1 | C2 | C3 | H32 | 71.4° | 60.0° |
| H1 | C1 | C25 | H251 | 70.5° | 180.0° |
| H1 | C1 | C25 | H252 | 54.7° | 60.0° |
| H1 | C1 | C25 | H253 | 180.0° | 60.1° |
| H1 | C1 | C2 | C3 | 49.9° | 60.0° |
| H1 | C1 | C2 | H21 | 175.2° | 60.0° |
| H1 | C1 | C2 | H22 | 75.3° | 180.0° |
| H251 | C25 | H252 | H253 | 109.5° | 119.9° |
| C3 | C2 | H21 | H22 | 116.6° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 119.2° | 120.0° |
| C2 | C3 | C4 | C5 | 135.4° | 180.0° |
| C2 | C3 | C4 | H41 | 10.1° | 60.0° |
| C2 | C3 | C4 | H42 | 99.4° | 60.0° |
| H21 | C2 | C3 | C4 | 71.4° | 60.0° |
| H21 | C2 | C3 | H31 | 163.3° | 180.0° |
| H21 | C2 | C3 | H32 | 53.9° | 60.0° |
| H22 | C2 | C3 | C4 | 38.1° | 60.0° |
| H22 | C2 | C3 | H31 | 87.2° | 60.0° |
| H22 | C2 | C3 | H32 | 163.3° | 179.9° |
| C4 | C3 | H31 | H32 | 119.2° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.1° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.1° | 120.0° |
| C3 | C4 | C5 | C6 | 166.5° | 180.0° |
| C3 | C4 | C5 | H51 | 41.2° | 59.9° |
| C3 | C4 | C5 | H52 | 68.2° | 60.1° |
| H31 | C3 | C4 | C5 | 99.4° | 60.0° |
| H31 | C3 | C4 | H41 | 135.4° | 180.0° |
| H31 | C3 | C4 | H42 | 25.9° | 60.0° |
| H32 | C3 | C4 | C5 | 10.1° | 60.1° |
| H32 | C3 | C4 | H41 | 115.1° | 60.0° |
| H32 | C3 | C4 | H42 | 135.4° | 180.0° |
| C5 | C4 | H41 | H42 | 117.0° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.1° |
| C4 | C5 | C6 | H52 | 125.2° | 119.9° |
| C4 | C5 | H51 | H52 | 118.5° | 119.9° |
| C4 | C5 | C6 | C7 | 131.2° | 180.0° |
| C4 | C5 | C6 | H61 | 5.9° | 59.9° |
| C4 | C5 | C6 | H62 | 103.5° | 60.0° |
| H41 | C4 | C5 | C6 | 68.2° | 60.0° |
| H41 | C4 | C5 | H51 | 166.5° | 180.0° |
| H41 | C4 | C5 | H52 | 57.1° | 60.0° |
| H42 | C4 | C5 | C6 | 41.2° | 60.0° |
| H42 | C4 | C5 | H51 | 84.0° | 60.1° |
| H42 | C4 | C5 | H52 | 166.5° | 180.0° |
| C6 | C5 | H51 | H52 | 118.6° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.1° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.6° | 120.0° |
| C5 | C6 | C7 | H71 | 54.7° | 180.0° |
| C5 | C6 | C7 | H72 | 180.0° | 60.0° |
| C5 | C6 | C7 | H73 | 54.7° | 59.9° |
| H51 | C5 | C6 | C7 | 103.5° | 59.9° |
| H51 | C5 | C6 | H61 | 131.2° | 180.0° |
| H51 | C5 | C6 | H62 | 21.8° | 60.1° |
| H52 | C5 | C6 | C7 | 6.0° | 60.1° |
| H52 | C5 | C6 | H61 | 119.3° | 60.0° |
| H52 | C5 | C6 | H62 | 131.2° | 180.0° |
| C7 | C6 | H61 | H62 | 116.6° | 119.9° |
| C6 | C7 | H71 | H72 | 126.9° | 120.0° |
| C6 | C7 | H71 | H73 | 116.6° | 120.1° |
| C6 | C7 | H72 | H73 | 125.3° | 120.0° |
| H61 | C6 | C7 | H71 | NaN° | 59.9° |
| H61 | C6 | C7 | H72 | 54.7° | 60.1° |
| H61 | C6 | C7 | H73 | 70.5° | 180.0° |
| H62 | C6 | C7 | H71 | 70.5° | 60.0° |
| H62 | C6 | C7 | H72 | 54.8° | 180.0° |
| H62 | C6 | C7 | H73 | 180.0° | 60.1° |
| H71 | C7 | H72 | H73 | 109.4° | 120.0° |
