A1IFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.49Å | |
| O7 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | O8 | sing | 1.34Å | 1.25Å | |
| C2 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| N4 | H7 | sing | 1.01Å | 1.00Å | |
| N4 | H8 | sing | 1.01Å | 1.00Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 107.7° | 109.5° |
| C1 | C6 | O7 | 119.1° | 120.0° |
| C1 | C6 | O8 | 118.0° | 120.0° |
| C6 | C1 | H1 | 109.9° | 109.5° |
| C6 | C1 | H2 | 109.9° | 109.5° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | O5 | 109.2° | 109.5° |
| C2 | C1 | H1 | 109.9° | 109.4° |
| C2 | C1 | H2 | 109.9° | 109.4° |
| C1 | C2 | H3 | 109.0° | 109.4° |
| C2 | C3 | N4 | 111.2° | 109.5° |
| C3 | C2 | O5 | 110.0° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| N4 | C3 | H4 | 109.0° | 109.5° |
| N4 | C3 | H5 | 109.0° | 109.4° |
| C3 | N4 | H7 | 109.5° | 111.0° |
| C3 | N4 | H8 | 109.5° | 111.0° |
| O7 | C6 | O8 | 122.9° | 120.0° |
| C6 | O8 | H10 | 109.5° | 117.0° |
| O5 | C2 | H3 | 110.2° | 109.5° |
| C2 | O5 | H6 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H7 | N4 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 119.8° | 120.0° |
| C6 | C1 | C2 | H2 | 119.8° | 120.0° |
| C6 | C1 | C2 | C3 | 170.8° | 175.0° |
| C1 | C6 | O7 | O8 | 179.5° | 179.9° |
| C6 | C1 | C2 | O5 | 50.4° | 65.0° |
| C6 | C1 | H1 | H2 | 120.8° | 120.1° |
| C6 | C1 | C2 | H3 | 70.0° | 55.0° |
| C1 | C6 | O8 | H10 | 179.5° | 180.0° |
| C1 | C2 | C3 | O5 | 119.9° | 120.0° |
| C1 | C2 | C3 | H3 | 119.1° | 120.0° |
| C1 | C2 | C3 | N4 | 175.2° | 175.0° |
| C2 | C1 | C6 | O7 | 96.2° | 0.1° |
| C2 | C1 | C6 | O8 | 83.3° | 180.0° |
| C1 | C2 | O5 | H3 | 119.6° | 120.0° |
| C2 | C1 | H1 | H2 | 120.8° | 119.9° |
| C1 | C2 | C3 | H4 | 64.5° | 55.0° |
| C1 | C2 | C3 | H5 | 55.0° | 65.1° |
| C1 | C2 | O5 | H6 | 16.5° | 60.0° |
| C2 | C3 | N4 | H4 | 120.3° | 120.1° |
| C2 | C3 | N4 | H5 | 120.2° | 120.0° |
| C3 | C2 | O5 | H3 | 120.3° | 120.0° |
| C3 | C2 | C1 | H1 | 69.4° | 65.0° |
| C3 | C2 | C1 | H2 | 51.1° | 55.0° |
| C2 | C3 | H4 | H5 | 119.2° | 120.1° |
| C3 | C2 | O5 | H6 | 136.5° | 60.0° |
| C2 | C3 | N4 | H7 | 180.0° | 56.1° |
| C2 | C3 | N4 | H8 | 60.0° | 180.0° |
| N4 | C3 | C2 | O5 | 55.4° | 65.0° |
| N4 | C3 | C2 | H3 | 65.6° | 55.0° |
| N4 | C3 | H4 | H5 | 119.2° | 119.9° |
| C3 | N4 | H7 | H8 | 120.0° | 123.9° |
| O7 | C6 | C1 | H1 | 144.1° | 120.0° |
| O7 | C6 | C1 | H2 | 23.6° | 119.9° |
| O7 | C6 | O8 | H10 | 0.0° | 0.1° |
| O8 | C6 | C1 | H1 | 36.4° | 60.1° |
| O8 | C6 | C1 | H2 | 156.9° | 60.0° |
| O5 | C2 | C1 | H1 | 170.1° | 55.0° |
| O5 | C2 | C1 | H2 | 69.4° | 175.0° |
| O5 | C2 | C3 | H4 | 175.6° | 175.0° |
| O5 | C2 | C3 | H5 | 64.9° | 55.0° |
| H1 | C1 | C2 | H3 | 49.8° | 175.0° |
| H2 | C1 | C2 | H3 | 170.2° | 65.0° |
| H3 | C2 | C3 | H4 | 54.6° | 65.0° |
| H3 | C2 | C3 | H5 | 174.1° | 175.0° |
| H3 | C2 | O5 | H6 | 103.1° | 180.0° |
| H4 | C3 | N4 | H7 | 59.7° | 64.0° |
| H4 | C3 | N4 | H8 | 179.7° | 59.9° |
| H5 | C3 | N4 | H7 | 59.8° | 176.1° |
| H5 | C3 | N4 | H8 | 60.2° | 60.0° |
