IB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAO | doub | 1.38Å | 1.36Å | Aromatic |
| CAP | CAJ | sing | 1.38Å | 1.56Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.32Å | Aromatic |
| CAJ | CAK | sing | 1.51Å | 1.58Å | |
| CAJ | CAI | doub | 1.39Å | 1.56Å | Aromatic |
| CAK | CAL | sing | 1.54Å | 1.39Å | |
| CAN | CAM | doub | 1.38Å | 1.34Å | Aromatic |
| CAI | CAM | sing | 1.40Å | 1.53Å | Aromatic |
| CAI | NAA | sing | 1.40Å | 1.47Å | |
| CAL | NAA | sing | 1.46Å | 1.26Å | |
| CAM | CAQ | sing | 1.51Å | 1.54Å | |
| NAA | CAB | sing | 1.35Å | 1.50Å | |
| CAB | OAD | doub | 1.21Å | 1.20Å | |
| CAB | NAC | sing | 1.35Å | 1.43Å | |
| NAC | CAH | sing | 1.37Å | 1.39Å | Aromatic |
| NAC | NAE | sing | 1.40Å | 1.36Å | Aromatic |
| CAH | CAG | doub | 1.35Å | 1.38Å | Aromatic |
| NAE | NAF | doub | 1.29Å | 1.39Å | Aromatic |
| CAG | NAF | sing | 1.34Å | 1.36Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HAM | sing | 1.09Å | 1.10Å | |
| CAL | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HAO | sing | 1.08Å | 1.08Å | |
| CAO | HAP | sing | 1.08Å | 1.08Å | |
| CAP | HAQ | sing | 1.08Å | 1.08Å | |
| CAQ | HAR | sing | 1.09Å | 1.10Å | |
| CAQ | HAS | sing | 1.09Å | 1.10Å | |
| CAQ | HAT | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAP | CAJ | 124.4° | 120.2° |
| CAP | CAO | CAN | 124.9° | 119.8° |
| CAP | CAO | HAP | 117.6° | 120.1° |
| CAO | CAP | HAQ | 117.8° | 119.9° |
| CAP | CAJ | CAK | 149.6° | 131.0° |
| CAP | CAJ | CAI | 109.4° | 120.4° |
| CAJ | CAP | HAQ | 117.8° | 119.9° |
| CAO | CAN | CAM | 120.4° | 120.2° |
| CAO | CAN | HAO | 119.8° | 119.9° |
| CAN | CAO | HAP | 117.5° | 120.0° |
| CAK | CAJ | CAI | 101.0° | 108.6° |
| CAJ | CAK | CAL | 98.8° | 104.6° |
| CAJ | CAK | HAK | 112.1° | 110.4° |
| CAJ | CAK | HAL | 112.1° | 110.4° |
| CAJ | CAI | CAM | 116.8° | 119.1° |
| CAJ | CAI | NAA | 105.3° | 111.6° |
| CAK | CAL | NAA | 116.3° | 105.2° |
| CAL | CAK | HAK | 112.1° | 110.4° |
| CAL | CAK | HAL | 112.1° | 110.4° |
| CAK | CAL | HAM | 107.7° | 110.3° |
| CAK | CAL | HAN | 107.7° | 110.3° |
| CAN | CAM | CAI | 124.2° | 120.3° |
| CAN | CAM | CAQ | 122.1° | 119.9° |
| CAM | CAN | HAO | 119.8° | 119.9° |
| CAM | CAI | NAA | 137.9° | 129.3° |
| CAI | CAM | CAQ | 113.7° | 119.8° |
| CAI | NAA | CAL | 102.8° | 110.0° |
| CAI | NAA | CAB | 116.6° | 125.0° |
| CAL | NAA | CAB | 136.5° | 125.0° |
| NAA | CAL | HAM | 107.7° | 110.5° |
| NAA | CAL | HAN | 107.7° | 110.1° |
| CAM | CAQ | HAR | 109.5° | 109.5° |
| CAM | CAQ | HAS | 109.5° | 109.5° |
| CAM | CAQ | HAT | 109.5° | 109.5° |
| NAA | CAB | OAD | 120.2° | 120.0° |
| NAA | CAB | NAC | 124.0° | 120.0° |
| OAD | CAB | NAC | 115.4° | 120.0° |
| CAB | NAC | CAH | 126.2° | 126.9° |
| CAB | NAC | NAE | 124.3° | 126.9° |
| CAH | NAC | NAE | 109.5° | 106.2° |
| NAC | CAH | CAG | 107.7° | 106.8° |
| NAC | CAH | HAH | 126.1° | 126.6° |
| NAC | NAE | NAF | 105.7° | 108.0° |
| CAH | CAG | NAF | 106.7° | 109.0° |
| CAH | CAG | HAG | 126.7° | 125.5° |
| CAG | CAH | HAH | 126.1° | 126.7° |
| NAE | NAF | CAG | 110.4° | 110.0° |
| NAF | CAG | HAG | 126.7° | 125.5° |
| HAK | CAK | HAL | 109.4° | 110.5° |
| HAM | CAL | HAN | 109.5° | 110.4° |
| HAR | CAQ | HAS | 109.5° | 109.4° |
| HAR | CAQ | HAT | 109.5° | 109.5° |
| HAS | CAQ | HAT | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAP | CAJ | HAQ | 180.0° | 179.0° |
| CAP | CAO | CAN | HAP | 180.0° | 179.4° |
| CAO | CAP | CAJ | CAK | 177.7° | 179.4° |
| CAO | CAP | CAJ | CAI | 0.2° | 0.6° |
| CAP | CAO | CAN | CAM | 0.3° | 0.7° |
| CAP | CAO | CAN | HAO | 179.7° | 179.4° |
| CAJ | CAP | CAO | CAN | 0.5° | 1.0° |
| CAP | CAJ | CAK | CAI | 178.0° | 179.9° |
| CAP | CAJ | CAK | CAL | 159.7° | 180.0° |
| CAP | CAJ | CAI | CAM | 1.0° | 0.0° |
| CAP | CAJ | CAI | NAA | 179.0° | 179.7° |
| CAP | CAJ | CAK | HAK | 41.5° | 61.3° |
| CAP | CAJ | CAK | HAL | 82.0° | 61.2° |
| CAJ | CAP | CAO | HAP | 179.5° | 179.7° |
| CAO | CAN | CAM | HAO | 180.0° | 179.9° |
| CAO | CAN | CAM | CAI | 0.7° | 0.0° |
| CAO | CAN | CAM | CAQ | 179.9° | 180.0° |
| CAN | CAO | CAP | HAQ | 179.5° | 180.0° |
| CAJ | CAK | CAL | HAK | 118.2° | 118.7° |
| CAJ | CAK | CAL | HAL | 118.3° | 118.8° |
| CAK | CAJ | CAI | CAM | 177.9° | 180.0° |
| CAK | CAJ | CAI | NAA | 2.0° | 0.2° |
| CAJ | CAK | CAL | NAA | 40.3° | 0.3° |
| CAJ | CAK | HAK | HAL | 125.0° | 122.5° |
| CAJ | CAK | CAL | HAM | 80.6° | 118.9° |
| CAJ | CAK | CAL | HAN | 161.3° | 118.9° |
| CAK | CAJ | CAP | HAQ | 2.3° | 0.4° |
| CAI | CAJ | CAK | CAL | 18.3° | 0.0° |
| CAJ | CAI | CAM | CAN | 1.4° | 0.3° |
| CAJ | CAI | CAM | NAA | 179.9° | 179.7° |
| CAJ | CAI | NAA | CAL | 24.0° | 0.4° |
| CAJ | CAI | CAM | CAQ | 179.4° | 179.7° |
| CAJ | CAI | NAA | CAB | 137.1° | 179.7° |
| CAI | CAJ | CAK | HAK | 136.5° | 118.8° |
| CAI | CAJ | CAK | HAL | 100.0° | 118.8° |
| CAI | CAJ | CAP | HAQ | 179.8° | 179.6° |
| CAK | CAL | NAA | CAI | 42.9° | 0.4° |
| CAK | CAL | NAA | HAM | 121.0° | 119.1° |
| CAK | CAL | NAA | HAN | 121.0° | 118.8° |
| CAK | CAL | NAA | CAB | 112.3° | 179.7° |
| CAL | CAK | HAK | HAL | 125.0° | 122.4° |
| CAK | CAL | HAM | HAN | 116.9° | 122.1° |
| CAN | CAM | CAI | CAQ | 179.2° | 180.0° |
| CAN | CAM | CAI | NAA | 178.7° | 180.0° |
| CAM | CAN | CAO | HAP | 179.7° | 180.0° |
| CAN | CAM | CAQ | HAR | 90.5° | 114.9° |
| CAN | CAM | CAQ | HAS | 149.5° | 5.1° |
| CAN | CAM | CAQ | HAT | 29.5° | 125.1° |
| CAM | CAI | NAA | CAL | 155.9° | 179.9° |
| CAM | CAI | NAA | CAB | 43.0° | 0.0° |
| CAI | CAM | CAN | HAO | 179.3° | 180.0° |
| CAI | CAM | CAQ | HAR | 90.3° | 65.1° |
| CAI | CAM | CAQ | HAS | 29.7° | 174.9° |
| CAI | CAM | CAQ | HAT | 149.7° | 54.9° |
| CAI | NAA | CAL | CAB | 155.1° | 179.9° |
| NAA | CAI | CAM | CAQ | 0.5° | 0.0° |
| CAI | NAA | CAB | OAD | 10.0° | 6.9° |
| CAI | NAA | CAB | NAC | 176.8° | 173.4° |
| CAI | NAA | CAL | HAM | 78.1° | 118.7° |
| CAI | NAA | CAL | HAN | 163.8° | 119.2° |
| CAL | NAA | CAB | OAD | 162.6° | 173.2° |
| CAL | NAA | CAB | NAC | 24.1° | 6.5° |
| NAA | CAL | CAK | HAK | 158.6° | 119.0° |
| NAA | CAL | CAK | HAL | 77.9° | 118.6° |
| NAA | CAL | HAM | HAN | 116.9° | 122.0° |
| CAQ | CAM | CAN | HAO | 0.1° | 0.0° |
| CAM | CAQ | HAR | HAS | 120.0° | 120.0° |
| CAM | CAQ | HAR | HAT | 120.0° | 120.1° |
| CAM | CAQ | HAS | HAT | 120.0° | 120.0° |
| NAA | CAB | OAD | NAC | 173.8° | 179.7° |
| NAA | CAB | NAC | CAH | 5.9° | 179.7° |
| NAA | CAB | NAC | NAE | 174.0° | 0.3° |
| CAB | NAA | CAL | HAM | 126.8° | 61.2° |
| CAB | NAA | CAL | HAN | 8.7° | 60.9° |
| OAD | CAB | NAC | CAH | 179.4° | 0.0° |
| OAD | CAB | NAC | NAE | 0.5° | 179.9° |
| CAB | NAC | CAH | NAE | 179.9° | 179.9° |
| CAB | NAC | CAH | CAG | 179.2° | 179.9° |
| CAB | NAC | NAE | NAF | 179.9° | 179.9° |
| CAB | NAC | CAH | HAH | 0.8° | 0.0° |
| NAC | CAH | CAG | HAH | 180.0° | 179.9° |
| CAH | NAC | NAE | NAF | 0.0° | 0.0° |
| NAC | CAH | CAG | NAF | 1.5° | 0.0° |
| NAC | CAH | CAG | HAG | 178.5° | 179.7° |
| NAE | NAC | CAH | CAG | 0.9° | 0.0° |
| NAC | NAE | NAF | CAG | 0.9° | 0.0° |
| NAE | NAC | CAH | HAH | 179.1° | 180.0° |
| CAH | CAG | NAF | NAE | 1.5° | 0.0° |
| CAH | CAG | NAF | HAG | 180.0° | 179.7° |
| NAE | NAF | CAG | HAG | 178.5° | 179.7° |
| NAF | CAG | CAH | HAH | 178.6° | 180.0° |
| HAG | CAG | CAH | HAH | 1.5° | 0.3° |
| HAK | CAK | CAL | HAM | 37.6° | 0.2° |
| HAK | CAK | CAL | HAN | 80.5° | 122.3° |
| HAL | CAK | CAL | HAM | 161.1° | 122.3° |
| HAL | CAK | CAL | HAN | 43.0° | 0.1° |
| HAO | CAN | CAO | HAP | 0.3° | 0.0° |
| HAP | CAO | CAP | HAQ | 0.5° | 0.7° |
| HAR | CAQ | HAS | HAT | 120.0° | 120.0° |
