I2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O2 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 103.9° | 109.4° |
| C3 | O2 | C2 | 112.1° | 114.0° |
| O2 | C3 | H3 | 110.8° | 109.4° |
| O2 | C3 | H4 | 110.9° | 109.5° |
| C3 | C4 | O4 | 105.9° | 109.5° |
| C3 | C4 | H1 | 110.4° | 109.5° |
| C3 | C4 | H2 | 110.3° | 109.5° |
| C4 | C3 | H3 | 110.8° | 109.5° |
| C4 | C3 | H4 | 110.8° | 109.5° |
| O2 | C2 | C1 | 108.2° | 109.4° |
| O2 | C2 | H5 | 109.8° | 109.5° |
| O2 | C2 | H6 | 109.8° | 109.4° |
| C2 | C1 | N | 109.0° | 109.5° |
| C1 | C2 | H5 | 109.8° | 109.5° |
| C1 | C2 | H6 | 109.8° | 109.4° |
| C2 | C1 | H7 | 109.6° | 109.4° |
| C2 | C1 | H8 | 109.6° | 109.5° |
| O4 | C4 | H1 | 110.4° | 109.5° |
| O4 | C4 | H2 | 110.3° | 109.5° |
| C4 | O4 | H10 | 109.5° | 114.0° |
| N | C1 | H7 | 109.6° | 109.5° |
| N | C1 | H8 | 109.6° | 109.5° |
| C1 | N | H9 | 109.5° | 111.0° |
| C1 | N | H11 | 109.5° | 111.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | N | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | H3 | 119.1° | 120.0° |
| O2 | C3 | C4 | H4 | 119.1° | 120.0° |
| C3 | O2 | C2 | C1 | 140.0° | 180.0° |
| O2 | C3 | C4 | O4 | 160.1° | 65.0° |
| O2 | C3 | C4 | H1 | 80.4° | 175.0° |
| O2 | C3 | C4 | H2 | 40.7° | 55.0° |
| O2 | C3 | H3 | H4 | 122.6° | 120.0° |
| C3 | O2 | C2 | H5 | 100.1° | 60.0° |
| C3 | O2 | C2 | H6 | 20.2° | 60.1° |
| C4 | C3 | O2 | C2 | 152.2° | 180.0° |
| C3 | C4 | O4 | H1 | 119.5° | 120.0° |
| C3 | C4 | O4 | H2 | 119.4° | 120.0° |
| C3 | C4 | H1 | H2 | 121.6° | 120.0° |
| C4 | C3 | H3 | H4 | 122.6° | 120.1° |
| C3 | C4 | O4 | H10 | 180.0° | 179.9° |
| O2 | C2 | C1 | H5 | 119.8° | 120.0° |
| O2 | C2 | C1 | H6 | 119.8° | 119.9° |
| O2 | C2 | C1 | N | 74.6° | 65.0° |
| C2 | O2 | C3 | H3 | 33.1° | 60.0° |
| C2 | O2 | C3 | H4 | 88.8° | 60.0° |
| O2 | C2 | H5 | H6 | 120.6° | 120.0° |
| O2 | C2 | C1 | H7 | 165.5° | 175.0° |
| O2 | C2 | C1 | H8 | 45.3° | 55.0° |
| C2 | C1 | N | H7 | 119.9° | 120.0° |
| C2 | C1 | N | H8 | 119.9° | 120.0° |
| C1 | C2 | H5 | H6 | 120.6° | 120.0° |
| C2 | C1 | H7 | H8 | 120.2° | 120.0° |
| C2 | C1 | N | H9 | 180.0° | 56.1° |
| C2 | C1 | N | H11 | 60.0° | 180.0° |
| O4 | C4 | H1 | H2 | 121.6° | 120.0° |
| O4 | C4 | C3 | H3 | 41.1° | 175.0° |
| O4 | C4 | C3 | H4 | 80.8° | 55.0° |
| N | C1 | C2 | H5 | 45.2° | 175.0° |
| N | C1 | C2 | H6 | 165.6° | 54.9° |
| N | C1 | H7 | H8 | 120.2° | 120.0° |
| C1 | N | H9 | H11 | 120.1° | 123.9° |
| H1 | C4 | C3 | H3 | 160.5° | 55.0° |
| H1 | C4 | C3 | H4 | 38.7° | 65.0° |
| H1 | C4 | O4 | H10 | 60.5° | 60.1° |
| H2 | C4 | C3 | H3 | 78.4° | 65.0° |
| H2 | C4 | C3 | H4 | 159.8° | 175.0° |
| H2 | C4 | O4 | H10 | 60.6° | 59.9° |
| H5 | C2 | C1 | H7 | 74.7° | 55.0° |
| H5 | C2 | C1 | H8 | 165.2° | 65.0° |
| H6 | C2 | C1 | H7 | 45.7° | 65.1° |
| H6 | C2 | C1 | H8 | 74.5° | 175.0° |
| H7 | C1 | N | H9 | 60.0° | 63.9° |
| H7 | C1 | N | H11 | 179.9° | 60.0° |
| H8 | C1 | N | H9 | 60.1° | 176.1° |
| H8 | C1 | N | H11 | 60.0° | 60.0° |
