IDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C6 | sing | 2.09Å | 2.10Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | HC41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | HC71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | N1 | sing | 1.46Å | 1.50Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C6 | C5 | 120.4° | 119.9° |
| I | C6 | C7 | 120.3° | 120.1° |
| C5 | C4 | C9 | 120.2° | 120.2° |
| C5 | C4 | HC41 | 119.7° | 119.9° |
| C4 | C5 | C6 | 120.6° | 119.8° |
| C4 | C5 | HC51 | 119.5° | 120.0° |
| C9 | C4 | HC41 | 120.1° | 119.9° |
| C4 | C9 | C8 | 119.9° | 120.0° |
| C4 | C9 | C3 | 120.7° | 119.0° |
| C6 | C5 | HC51 | 119.9° | 120.2° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.3° |
| C6 | C7 | HC71 | 119.9° | 119.9° |
| C8 | C7 | HC71 | 119.6° | 119.8° |
| C7 | C8 | C9 | 119.6° | 119.7° |
| C7 | C8 | C1 | 120.0° | 118.8° |
| C9 | C8 | C1 | 120.5° | 121.5° |
| C8 | C9 | C3 | 119.4° | 121.0° |
| C8 | C1 | N1 | 115.5° | 110.8° |
| C8 | C1 | HC11 | 110.0° | 109.2° |
| C8 | C1 | HC12 | 110.0° | 109.2° |
| C9 | C3 | C2 | 110.3° | 109.5° |
| C9 | C3 | HC31 | 111.9° | 109.5° |
| C9 | C3 | HC32 | 111.9° | 109.5° |
| N1 | C1 | HC11 | 110.0° | 109.2° |
| N1 | C1 | HC12 | 110.0° | 109.2° |
| C1 | N1 | C2 | 115.5° | 106.7° |
| C1 | N1 | HN11 | 110.0° | 106.7° |
| HC11 | C1 | HC12 | 100.2° | 109.1° |
| C3 | C2 | N1 | 106.3° | 108.7° |
| C3 | C2 | HC21 | 113.4° | 109.7° |
| C3 | C2 | HC22 | 113.4° | 109.5° |
| C2 | C3 | HC31 | 111.9° | 109.4° |
| C2 | C3 | HC32 | 111.9° | 109.5° |
| N1 | C2 | HC21 | 113.4° | 109.6° |
| N1 | C2 | HC22 | 113.4° | 109.6° |
| C2 | N1 | HN11 | 110.0° | 106.7° |
| HC21 | C2 | HC22 | 97.1° | 109.7° |
| HC31 | C3 | HC32 | 98.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C6 | C5 | C4 | 179.8° | 180.0° |
| I | C6 | C5 | C7 | 179.9° | 179.8° |
| I | C6 | C5 | HC51 | 0.2° | 0.1° |
| I | C6 | C7 | C8 | 179.9° | 179.7° |
| I | C6 | C7 | HC71 | 0.1° | 0.1° |
| C5 | C4 | C9 | HC41 | 180.0° | 179.9° |
| C4 | C5 | C6 | HC51 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C5 | C4 | C9 | C3 | 180.0° | 179.9° |
| C9 | C4 | C5 | C6 | 0.1° | 0.1° |
| C9 | C4 | C5 | HC51 | 179.9° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.2° |
| C4 | C9 | C8 | C3 | 179.9° | 180.0° |
| C4 | C9 | C8 | C1 | 179.3° | 179.9° |
| C4 | C9 | C3 | C2 | 143.5° | 164.7° |
| C4 | C9 | C3 | HC31 | 18.3° | 75.4° |
| C4 | C9 | C3 | HC32 | 91.2° | 44.5° |
| HC41 | C4 | C5 | C6 | 179.9° | 180.0° |
| HC41 | C4 | C5 | HC51 | 0.1° | 0.1° |
| HC41 | C4 | C9 | C8 | 179.9° | 180.0° |
| HC41 | C4 | C9 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.5° |
| C5 | C6 | C7 | HC71 | 180.0° | 179.8° |
| HC51 | C5 | C6 | C7 | 179.8° | 179.8° |
| C6 | C7 | C8 | HC71 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.3° | 0.5° |
| C6 | C7 | C8 | C1 | 179.3° | 179.8° |
| C7 | C8 | C9 | C1 | 179.0° | 179.7° |
| C7 | C8 | C9 | C3 | 179.8° | 179.8° |
| C7 | C8 | C1 | N1 | 172.1° | 159.7° |
| C7 | C8 | C1 | HC11 | 62.7° | 39.3° |
| C7 | C8 | C1 | HC12 | 46.8° | 80.0° |
| HC71 | C7 | C8 | C9 | 179.7° | 179.7° |
| HC71 | C7 | C8 | C1 | 0.7° | 0.0° |
| C9 | C8 | C1 | N1 | 7.0° | 20.6° |
| C9 | C8 | C1 | HC11 | 118.3° | 141.0° |
| C9 | C8 | C1 | HC12 | 132.2° | 99.7° |
| C8 | C9 | C3 | C2 | 36.6° | 15.4° |
| C8 | C9 | C3 | HC31 | 161.9° | 104.6° |
| C8 | C9 | C3 | HC32 | 88.6° | 135.5° |
| C1 | C8 | C9 | C3 | 0.8° | 0.1° |
| C8 | C1 | N1 | HC11 | 125.2° | 120.4° |
| C8 | C1 | N1 | HC12 | 125.3° | 120.3° |
| C8 | C1 | HC11 | HC12 | 115.8° | 119.3° |
| C8 | C1 | N1 | C2 | 22.8° | 56.4° |
| C8 | C1 | N1 | HN11 | 102.5° | 170.2° |
| C9 | C3 | C2 | HC31 | 125.3° | 120.0° |
| C9 | C3 | C2 | HC32 | 125.2° | 120.1° |
| C9 | C3 | C2 | N1 | 62.7° | 51.8° |
| C9 | C3 | C2 | HC21 | 62.6° | 171.6° |
| C9 | C3 | C2 | HC22 | 172.1° | 67.9° |
| C9 | C3 | HC31 | HC32 | 117.8° | 120.0° |
| N1 | C1 | HC11 | HC12 | 115.8° | 119.3° |
| C1 | N1 | C2 | C3 | 56.8° | 74.5° |
| C1 | N1 | C2 | HN11 | 125.2° | 113.7° |
| C1 | N1 | C2 | HC21 | 68.4° | 165.6° |
| C1 | N1 | C2 | HC22 | 177.9° | 45.2° |
| HC11 | C1 | N1 | C2 | 148.0° | 176.7° |
| HC11 | C1 | N1 | HN11 | 22.8° | 69.5° |
| HC12 | C1 | N1 | C2 | 102.5° | 63.9° |
| HC12 | C1 | N1 | HN11 | 132.3° | 49.8° |
| C3 | C2 | N1 | HC21 | 125.2° | 119.9° |
| C3 | C2 | N1 | HC22 | 125.3° | 119.7° |
| C3 | C2 | HC21 | HC22 | 119.3° | 120.3° |
| C2 | C3 | HC31 | HC32 | 117.8° | 120.0° |
| C3 | C2 | N1 | HN11 | 68.4° | 171.8° |
| N1 | C2 | HC21 | HC22 | 119.3° | 120.4° |
| N1 | C2 | C3 | HC31 | 172.1° | 68.2° |
| N1 | C2 | C3 | HC32 | 62.6° | 171.9° |
| HC21 | C2 | C3 | HC31 | 62.7° | 51.6° |
| HC21 | C2 | C3 | HC32 | 172.2° | 68.3° |
| HC21 | C2 | N1 | HN11 | 166.3° | 51.9° |
| HC22 | C2 | C3 | HC31 | 46.8° | 172.0° |
| HC22 | C2 | C3 | HC32 | 62.7° | 52.2° |
| HC22 | C2 | N1 | HN11 | 56.9° | 68.5° |
