IZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.34Å | 1.31Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C7 | doub | 1.21Å | 1.26Å | |
| N1 | C2 | sing | 1.47Å | 1.32Å | |
| N1 | C5 | doub | 1.29Å | 1.41Å | |
| N3 | C2 | sing | 1.47Å | 1.33Å | |
| N3 | C4 | doub | 1.29Å | 1.43Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.47Å | 1.33Å | |
| C4 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | HO1 | 109.5° | 120.0° |
| O1 | C7 | O2 | 127.7° | 120.0° |
| O1 | C7 | C6 | 114.1° | 120.0° |
| O2 | C7 | C6 | 118.2° | 120.0° |
| C2 | N1 | C5 | 109.8° | 107.2° |
| N1 | C2 | N3 | 107.1° | 106.0° |
| N1 | C2 | H21 | 110.8° | 110.2° |
| N1 | C2 | H22 | 110.3° | 110.2° |
| N1 | C5 | C4 | 107.8° | 109.8° |
| N1 | C5 | H5 | 126.1° | 125.1° |
| C2 | N3 | C4 | 110.6° | 107.2° |
| N3 | C2 | H21 | 110.8° | 110.1° |
| N3 | C2 | H22 | 110.2° | 110.1° |
| N3 | C4 | C5 | 104.8° | 109.8° |
| N3 | C4 | C6 | 125.3° | 125.1° |
| H21 | C2 | H22 | 107.6° | 110.1° |
| C5 | C4 | C6 | 129.9° | 125.1° |
| C4 | C5 | H5 | 126.1° | 125.1° |
| C4 | C6 | C7 | 117.2° | 109.5° |
| C4 | C6 | H61 | 105.2° | 109.5° |
| C4 | C6 | H62 | 107.0° | 109.5° |
| C7 | C6 | H61 | 105.2° | 109.5° |
| C7 | C6 | H62 | 107.0° | 109.5° |
| H61 | C6 | H62 | 115.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C6 | 179.8° | 180.0° |
| O1 | C7 | C6 | C4 | 140.5° | 180.0° |
| O1 | C7 | C6 | H61 | 24.1° | 60.0° |
| O1 | C7 | C6 | H62 | 99.5° | 60.0° |
| HO1 | O1 | C7 | O2 | 0.0° | 0.0° |
| HO1 | O1 | C7 | C6 | 179.8° | 180.0° |
| O2 | C7 | C6 | C4 | 39.7° | 0.0° |
| O2 | C7 | C6 | H61 | 156.1° | 120.0° |
| O2 | C7 | C6 | H62 | 80.4° | 120.0° |
| N1 | C2 | N3 | H21 | 121.0° | 119.2° |
| N1 | C2 | N3 | H22 | 120.0° | 119.2° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | H21 | H22 | 120.7° | 121.8° |
| C2 | N1 | C5 | C4 | 0.1° | 0.5° |
| C2 | N1 | C5 | H5 | 179.9° | 180.0° |
| C5 | N1 | C2 | N3 | 0.0° | 0.3° |
| N1 | C5 | C4 | N3 | 0.1° | 0.5° |
| C5 | N1 | C2 | H21 | 120.9° | 119.4° |
| C5 | N1 | C2 | H22 | 120.0° | 118.8° |
| N1 | C5 | C4 | H5 | 180.0° | 179.5° |
| N1 | C5 | C4 | C6 | 180.0° | 179.8° |
| N3 | C2 | H21 | H22 | 120.6° | 121.7° |
| C2 | N3 | C4 | C5 | 0.1° | 0.2° |
| C2 | N3 | C4 | C6 | 180.0° | 180.0° |
| C4 | N3 | C2 | H21 | 121.0° | 119.2° |
| C4 | N3 | C2 | H22 | 120.0° | 119.1° |
| N3 | C4 | C5 | C6 | 179.9° | 179.7° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| N3 | C4 | C6 | C7 | 87.2° | 0.0° |
| N3 | C4 | C6 | H61 | 156.4° | 120.0° |
| N3 | C4 | C6 | H62 | 32.8° | 120.0° |
| C5 | C4 | C6 | C7 | 92.9° | 179.7° |
| C5 | C4 | C6 | H61 | 23.5° | 59.7° |
| C5 | C4 | C6 | H62 | 147.1° | 60.3° |
| C6 | C4 | C5 | H5 | 0.0° | 0.3° |
| C4 | C6 | C7 | H61 | 116.4° | 120.0° |
| C4 | C6 | C7 | H62 | 120.0° | 120.0° |
| C4 | C6 | H61 | H62 | 117.8° | 120.0° |
| C7 | C6 | H61 | H62 | 117.8° | 120.0° |
