IDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.36Å | |
| N1 | C6 | sing | 1.46Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.34Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.21Å | 1.18Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | I5 | sing | 2.16Å | 2.18Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.7° | 120.9° |
| C2 | N1 | H1 | 118.2° | 119.6° |
| N1 | C2 | O2 | 120.4° | 119.2° |
| N1 | C2 | N3 | 119.5° | 121.6° |
| C6 | N1 | H1 | 118.1° | 119.5° |
| N1 | C6 | C5 | 108.1° | 109.6° |
| N1 | C6 | H6C1 | 112.7° | 109.5° |
| N1 | C6 | H6C2 | 112.7° | 109.4° |
| O2 | C2 | N3 | 120.1° | 119.2° |
| C2 | N3 | C4 | 119.8° | 121.0° |
| C2 | N3 | H3 | 120.1° | 119.5° |
| C4 | N3 | H3 | 120.1° | 119.5° |
| N3 | C4 | O4 | 119.9° | 120.0° |
| N3 | C4 | C5 | 121.8° | 120.0° |
| O4 | C4 | C5 | 118.3° | 120.0° |
| C4 | C5 | C6 | 109.3° | 109.2° |
| C4 | C5 | I5 | 110.1° | 109.6° |
| C4 | C5 | H5 | 110.0° | 109.5° |
| C6 | C5 | I5 | 107.5° | 109.6° |
| C6 | C5 | H5 | 109.9° | 109.5° |
| C5 | C6 | H6C1 | 112.7° | 109.5° |
| C5 | C6 | H6C2 | 112.7° | 109.4° |
| I5 | C5 | H5 | 110.0° | 109.5° |
| H6C1 | C6 | H6C2 | 97.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 180.0° | 179.9° |
| N1 | C2 | O2 | N3 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 18.4° | 12.2° |
| N1 | C2 | N3 | H3 | 161.6° | 167.9° |
| C2 | N1 | C6 | C5 | 31.5° | 35.7° |
| C2 | N1 | C6 | H6C1 | 156.8° | 155.9° |
| C2 | N1 | C6 | H6C2 | 93.7° | 84.2° |
| C6 | N1 | C2 | O2 | 178.6° | 174.4° |
| C6 | N1 | C2 | N3 | 1.5° | 5.6° |
| N1 | C6 | C5 | C4 | 45.1° | 46.5° |
| N1 | C6 | C5 | H6C1 | 125.2° | 120.2° |
| N1 | C6 | C5 | H6C2 | 125.2° | 119.9° |
| N1 | C6 | C5 | I5 | 164.6° | 166.6° |
| N1 | C6 | C5 | H5 | 75.7° | 73.3° |
| N1 | C6 | H6C1 | H6C2 | 118.6° | 119.9° |
| H1 | N1 | C2 | O2 | 1.4° | 5.8° |
| H1 | N1 | C2 | N3 | 178.5° | 174.3° |
| H1 | N1 | C6 | C5 | 148.5° | 144.1° |
| H1 | N1 | C6 | H6C1 | 23.2° | 24.0° |
| H1 | N1 | C6 | H6C2 | 86.3° | 95.9° |
| O2 | C2 | N3 | C4 | 161.6° | 167.9° |
| O2 | C2 | N3 | H3 | 18.4° | 12.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O4 | 178.6° | 175.6° |
| C2 | N3 | C4 | C5 | 1.4° | 4.3° |
| N3 | C4 | O4 | C5 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 34.5° | 34.0° |
| N3 | C4 | C5 | I5 | 152.4° | 154.1° |
| N3 | C4 | C5 | H5 | 86.2° | 85.8° |
| H3 | N3 | C4 | O4 | 1.4° | 4.5° |
| H3 | N3 | C4 | C5 | 178.6° | 175.6° |
| O4 | C4 | C5 | C6 | 145.5° | 145.8° |
| O4 | C4 | C5 | I5 | 27.6° | 25.8° |
| O4 | C4 | C5 | H5 | 93.8° | 94.4° |
| C4 | C5 | C6 | I5 | 119.5° | 120.0° |
| C4 | C5 | C6 | H5 | 120.8° | 119.9° |
| C4 | C5 | I5 | H5 | 121.3° | 120.1° |
| C4 | C5 | C6 | H6C1 | 170.4° | 166.7° |
| C4 | C5 | C6 | H6C2 | 80.1° | 73.4° |
| C6 | C5 | I5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 118.7° | 119.9° |
| I5 | C5 | C6 | H6C1 | 70.2° | 73.3° |
| I5 | C5 | C6 | H6C2 | 39.4° | 46.7° |
| H5 | C5 | C6 | H6C1 | 49.6° | 46.8° |
| H5 | C5 | C6 | H6C2 | 159.1° | 166.7° |
