IRO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | CAJ | sing | 2.10Å | 2.14Å | |
| OAC | CAL | doub | 1.22Å | 1.23Å | |
| CAL | CAJ | sing | 1.47Å | 1.39Å | |
| CAL | NAG | sing | 1.35Å | 1.39Å | |
| CAJ | CAI | doub | 1.36Å | 1.41Å | |
| OAA | CAH | doub | 1.21Å | 1.25Å | |
| NAG | CAK | sing | 1.34Å | 1.39Å | |
| OAD | CAH | sing | 1.35Å | 1.24Å | |
| CAI | CAH | sing | 1.48Å | 1.40Å | |
| CAI | NAF | sing | 1.38Å | 1.37Å | |
| CAK | NAF | sing | 1.34Å | 1.39Å | |
| CAK | OAB | doub | 1.22Å | 1.21Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| NAG | H3 | sing | 0.97Å | 1.00Å | |
| NAF | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | CAJ | CAL | 118.5° | 120.8° |
| I | CAJ | CAI | 120.1° | 120.8° |
| OAC | CAL | CAJ | 121.2° | 120.6° |
| OAC | CAL | NAG | 120.7° | 120.6° |
| CAJ | CAL | NAG | 118.1° | 118.8° |
| CAL | CAJ | CAI | 121.4° | 118.4° |
| CAL | NAG | CAK | 120.0° | 120.5° |
| CAL | NAG | H3 | 120.0° | 119.7° |
| CAJ | CAI | CAH | 120.6° | 120.3° |
| CAJ | CAI | NAF | 120.2° | 119.4° |
| OAA | CAH | OAD | 116.4° | 120.0° |
| OAA | CAH | CAI | 116.6° | 120.0° |
| NAG | CAK | NAF | 121.7° | 121.8° |
| NAG | CAK | OAB | 118.2° | 119.1° |
| CAK | NAG | H3 | 120.0° | 119.8° |
| OAD | CAH | CAI | 125.7° | 120.0° |
| CAH | OAD | H1 | 109.5° | 117.1° |
| CAH | CAI | NAF | 118.9° | 120.3° |
| CAI | NAF | CAK | 118.6° | 121.2° |
| CAI | NAF | H2 | 120.7° | 119.4° |
| NAF | CAK | OAB | 120.1° | 119.1° |
| CAK | NAF | H2 | 120.7° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | CAJ | CAL | OAC | 0.3° | 0.0° |
| I | CAJ | CAL | CAI | 179.8° | 180.0° |
| I | CAJ | CAL | NAG | 179.9° | 180.0° |
| I | CAJ | CAI | CAH | 5.8° | 0.0° |
| I | CAJ | CAI | NAF | 179.0° | 179.7° |
| OAC | CAL | CAJ | NAG | 179.6° | 180.0° |
| OAC | CAL | CAJ | CAI | 179.9° | 180.0° |
| OAC | CAL | NAG | CAK | 179.5° | 179.9° |
| OAC | CAL | NAG | H3 | 0.5° | 0.0° |
| CAJ | CAL | NAG | CAK | 0.8° | 0.1° |
| CAL | CAJ | CAI | CAH | 174.1° | 180.0° |
| CAL | CAJ | CAI | NAF | 0.8° | 0.3° |
| CAJ | CAL | NAG | H3 | 179.1° | 180.0° |
| NAG | CAL | CAJ | CAI | 0.3° | 0.0° |
| CAL | NAG | CAK | H3 | 180.0° | 180.0° |
| CAL | NAG | CAK | NAF | 0.4° | 0.2° |
| CAL | NAG | CAK | OAB | 178.8° | 180.0° |
| CAJ | CAI | CAH | OAA | 114.1° | 179.7° |
| CAJ | CAI | CAH | OAD | 52.4° | 0.0° |
| CAJ | CAI | CAH | NAF | 173.4° | 179.7° |
| CAJ | CAI | NAF | CAK | 1.2° | 0.6° |
| CAJ | CAI | NAF | H2 | 178.8° | 179.7° |
| OAA | CAH | OAD | CAI | 166.4° | 179.8° |
| OAA | CAH | CAI | NAF | 59.3° | 0.1° |
| OAA | CAH | OAD | H1 | 0.0° | 0.0° |
| NAG | CAK | NAF | CAI | 0.6° | 0.6° |
| NAG | CAK | NAF | OAB | 179.2° | 179.7° |
| NAG | CAK | NAF | H2 | 179.4° | 179.7° |
| OAD | CAH | CAI | NAF | 134.3° | 179.7° |
| CAH | CAI | NAF | CAK | 174.6° | 179.7° |
| CAI | CAH | OAD | H1 | 166.5° | 179.7° |
| CAH | CAI | NAF | H2 | 5.4° | 0.0° |
| CAI | NAF | CAK | H2 | 180.0° | 179.7° |
| CAI | NAF | CAK | OAB | 179.8° | 179.7° |
| NAF | CAK | NAG | H3 | 179.6° | 179.7° |
| OAB | CAK | NAG | H3 | 1.3° | 0.0° |
| OAB | CAK | NAF | H2 | 0.2° | 0.0° |
