IIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.41Å | 1.53Å | |
| C3 | N1 | doub | 1.32Å | 1.39Å | |
| C2 | C1 | doub | 1.34Å | 1.33Å | |
| N1 | C4 | sing | 1.34Å | 1.34Å | |
| C4 | O1 | doub | 1.21Å | 1.27Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C7 | 120.8° | 120.0° |
| O2 | C6 | N2 | 122.2° | 120.0° |
| C7 | C6 | N2 | 116.9° | 120.0° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.4° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C6 | N2 | C5 | 121.6° | 120.0° |
| C6 | N2 | H6 | 119.2° | 120.0° |
| N2 | C5 | C4 | 112.5° | 109.5° |
| N2 | C5 | H1 | 108.7° | 109.4° |
| N2 | C5 | H2 | 108.7° | 109.5° |
| C5 | N2 | H6 | 119.2° | 119.9° |
| C5 | C4 | N1 | 114.5° | 120.0° |
| C5 | C4 | O1 | 114.9° | 120.0° |
| C4 | C5 | H1 | 108.7° | 109.5° |
| C4 | C5 | H2 | 108.7° | 109.5° |
| C2 | C3 | N1 | 134.9° | 120.0° |
| C3 | C2 | C1 | 119.1° | 120.0° |
| C2 | C3 | H7 | 112.6° | 120.0° |
| C3 | C2 | H10 | 120.5° | 120.0° |
| C3 | N1 | C4 | 135.7° | 120.0° |
| N1 | C3 | H7 | 112.5° | 120.0° |
| C2 | C1 | H8 | 120.0° | 120.0° |
| C2 | C1 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | 120.5° | 120.0° |
| N1 | C4 | O1 | 130.6° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H8 | C1 | H9 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C7 | N2 | 179.1° | 180.0° |
| O2 | C6 | N2 | C5 | 67.9° | 0.0° |
| O2 | C6 | C7 | H3 | 0.0° | 180.0° |
| O2 | C6 | C7 | H4 | 120.0° | 60.0° |
| O2 | C6 | C7 | H5 | 120.0° | 60.0° |
| O2 | C6 | N2 | H6 | 112.1° | 179.9° |
| C7 | C6 | N2 | C5 | 113.1° | 180.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 119.9° |
| C7 | C6 | N2 | H6 | 66.9° | 0.1° |
| C6 | N2 | C5 | H6 | 180.0° | 179.9° |
| C6 | N2 | C5 | C4 | 170.3° | 180.0° |
| C6 | N2 | C5 | H1 | 69.2° | 60.0° |
| C6 | N2 | C5 | H2 | 49.9° | 59.9° |
| N2 | C6 | C7 | H3 | 179.1° | 0.0° |
| N2 | C6 | C7 | H4 | 60.9° | 120.0° |
| N2 | C6 | C7 | H5 | 59.1° | 120.1° |
| N2 | C5 | C4 | H1 | 120.5° | 120.0° |
| N2 | C5 | C4 | H2 | 120.5° | 120.0° |
| N2 | C5 | C4 | N1 | 175.5° | 179.7° |
| N2 | C5 | C4 | O1 | 5.8° | 0.0° |
| N2 | C5 | H1 | H2 | 118.7° | 120.0° |
| C5 | C4 | N1 | C3 | 117.1° | 179.7° |
| C5 | C4 | N1 | O1 | 178.5° | 179.7° |
| C4 | C5 | H1 | H2 | 118.6° | 120.0° |
| C4 | C5 | N2 | H6 | 9.7° | 0.1° |
| C2 | C3 | N1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 162.8° | 180.0° |
| C3 | C2 | C1 | H8 | 0.0° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 11.8° | 180.0° |
| C3 | N1 | C4 | O1 | 61.4° | 0.0° |
| N1 | C3 | C2 | H10 | 168.2° | 0.0° |
| C1 | C2 | C3 | H7 | 168.2° | 0.0° |
| C2 | C1 | H8 | H9 | 180.0° | 180.0° |
| N1 | C4 | C5 | H1 | 55.0° | 59.8° |
| N1 | C4 | C5 | H2 | 64.1° | 60.3° |
| C4 | N1 | C3 | H7 | 17.2° | 0.0° |
| O1 | C4 | C5 | H1 | 126.3° | 119.9° |
| O1 | C4 | C5 | H2 | 114.7° | 120.0° |
| H1 | C5 | N2 | H6 | 110.8° | 120.1° |
| H2 | C5 | N2 | H6 | 130.1° | 120.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C3 | C2 | H10 | 11.8° | 180.0° |
| H8 | C1 | C2 | H10 | 180.0° | 180.0° |
| H9 | C1 | C2 | H10 | 0.0° | 0.0° |
