A1IFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | C1 | sing | 1.51Å | 1.52Å | |
| C6 | O8 | sing | 1.34Å | 1.26Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O5 | sing | 1.43Å | 1.43Å | |
| 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 | |
| N4 | H6 | sing | 1.01Å | 1.00Å | |
| N4 | H7 | sing | 1.01Å | 1.00Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C1 | 118.3° | 120.0° |
| O7 | C6 | O8 | 124.6° | 120.0° |
| C1 | C6 | O8 | 117.1° | 120.0° |
| C6 | C1 | C2 | 109.6° | 109.5° |
| C6 | C1 | H1 | 109.5° | 109.5° |
| C6 | C1 | H2 | 109.4° | 109.5° |
| C6 | O8 | H10 | 109.5° | 117.0° |
| C2 | C3 | N4 | 110.4° | 109.5° |
| C3 | C2 | C1 | 107.9° | 109.5° |
| C3 | C2 | O5 | 109.3° | 109.5° |
| C3 | C2 | H3 | 109.6° | 109.5° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| N4 | C3 | H4 | 109.2° | 109.5° |
| N4 | C3 | H5 | 109.2° | 109.5° |
| C3 | N4 | H6 | 109.5° | 111.0° |
| C3 | N4 | H7 | 109.5° | 111.0° |
| C1 | C2 | O5 | 109.6° | 109.4° |
| C2 | C1 | H1 | 109.4° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.6° | 109.5° |
| O5 | C2 | H3 | 110.9° | 109.5° |
| C2 | O5 | H9 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | N4 | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C1 | O8 | 179.9° | 179.9° |
| O7 | C6 | C1 | C2 | 64.0° | 0.1° |
| O7 | C6 | C1 | H1 | 175.9° | 119.9° |
| O7 | C6 | C1 | H2 | 56.0° | 120.0° |
| O7 | C6 | O8 | H10 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 158.5° | 175.0° |
| C6 | C1 | C2 | H1 | 120.0° | 120.1° |
| C6 | C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | C2 | O5 | 82.6° | 65.0° |
| C6 | C1 | H1 | H2 | 119.9° | 120.1° |
| C6 | C1 | C2 | H3 | 39.3° | 55.1° |
| C1 | C6 | O8 | H10 | 179.9° | 180.0° |
| O8 | C6 | C1 | C2 | 115.9° | 180.0° |
| O8 | C6 | C1 | H1 | 4.2° | 60.0° |
| O8 | C6 | C1 | H2 | 124.1° | 60.1° |
| C2 | C3 | N4 | H4 | 120.1° | 120.0° |
| C2 | C3 | N4 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | O5 | 118.8° | 120.0° |
| C3 | C2 | C1 | H3 | 119.2° | 120.0° |
| C3 | C2 | O5 | H3 | 121.0° | 120.0° |
| C3 | C2 | C1 | H1 | 81.4° | 55.0° |
| C3 | C2 | C1 | H2 | 38.5° | 65.0° |
| C2 | C3 | H4 | H5 | 119.6° | 120.0° |
| C2 | C3 | N4 | H6 | 180.0° | 56.1° |
| C2 | C3 | N4 | H7 | 60.0° | 180.0° |
| C3 | C2 | O5 | H9 | 180.0° | 59.9° |
| N4 | C3 | C2 | C1 | 166.0° | 180.0° |
| N4 | C3 | C2 | O5 | 47.0° | 60.0° |
| N4 | C3 | C2 | H3 | 74.7° | 60.0° |
| N4 | C3 | H4 | H5 | 119.5° | 120.0° |
| C3 | N4 | H6 | H7 | 120.0° | 124.0° |
| C1 | C2 | O5 | H3 | 121.1° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 45.9° | 60.0° |
| C1 | C2 | C3 | H5 | 73.8° | 60.0° |
| C1 | C2 | O5 | H9 | 62.0° | 60.0° |
| O5 | C2 | C1 | H1 | 37.4° | 175.0° |
| O5 | C2 | C1 | H2 | 157.3° | 55.0° |
| O5 | C2 | C3 | H4 | 73.1° | 60.0° |
| O5 | C2 | C3 | H5 | 167.2° | 180.0° |
| H1 | C1 | C2 | H3 | 159.3° | 65.0° |
| H2 | C1 | C2 | H3 | 80.7° | 175.0° |
| H3 | C2 | C3 | H4 | 165.1° | 180.0° |
| H3 | C2 | C3 | H5 | 45.4° | 60.0° |
| H3 | C2 | O5 | H9 | 59.0° | 179.9° |
| H4 | C3 | N4 | H6 | 59.9° | 63.9° |
| H4 | C3 | N4 | H7 | 179.9° | 60.0° |
| H5 | C3 | N4 | H6 | 59.8° | 176.1° |
| H5 | C3 | N4 | H7 | 60.2° | 60.0° |
