KIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAP | doub | 1.22Å | 1.25Å | |
| CAP | OAC | sing | 1.35Å | 1.25Å | |
| CAP | CAT | sing | 1.48Å | 1.39Å | |
| CAT | CAJ | doub | 1.40Å | 1.42Å | Aromatic |
| CAT | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAS | sing | 1.39Å | 1.41Å | Aromatic |
| CAM | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAQ | sing | 1.48Å | 1.40Å | |
| CAU | CAK | sing | 1.40Å | 1.42Å | Aromatic |
| CAQ | OAD | doub | 1.21Å | 1.24Å | |
| CAQ | OAB | sing | 1.35Å | 1.25Å | |
| CAK | CAS | doub | 1.39Å | 1.42Å | Aromatic |
| CAS | OAO | sing | 1.36Å | 1.38Å | |
| OAO | CAN | sing | 1.43Å | 1.48Å | |
| CAN | CAR | sing | 1.51Å | 1.42Å | |
| CAR | CAL | doub | 1.38Å | 1.41Å | Aromatic |
| CAR | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAV | sing | 1.38Å | 1.42Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAI | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | NAW | sing | 1.48Å | 1.41Å | |
| NAW | OAF | sing | 1.22Å | 1.62Å | |
| NAW | OAE | doub | 1.22Å | 1.68Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAM | H3 | sing | 1.08Å | 1.08Å | |
| OAB | H4 | sing | 0.97Å | 0.95Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAP | OAC | 119.1° | 120.0° |
| OAA | CAP | CAT | 119.3° | 120.0° |
| OAC | CAP | CAT | 121.6° | 120.0° |
| CAP | OAC | H1 | 109.5° | 117.0° |
| CAP | CAT | CAJ | 123.0° | 120.0° |
| CAP | CAT | CAM | 115.0° | 120.0° |
| CAJ | CAT | CAM | 122.0° | 119.9° |
| CAT | CAJ | CAS | 119.6° | 120.1° |
| CAT | CAJ | H2 | 120.2° | 120.0° |
| CAT | CAM | CAU | 119.4° | 119.8° |
| CAT | CAM | H3 | 120.3° | 120.1° |
| CAJ | CAS | CAK | 117.4° | 120.2° |
| CAJ | CAS | OAO | 123.3° | 119.9° |
| CAS | CAJ | H2 | 120.2° | 119.9° |
| CAM | CAU | CAQ | 119.2° | 120.1° |
| CAM | CAU | CAK | 118.9° | 119.9° |
| CAU | CAM | H3 | 120.3° | 120.1° |
| CAQ | CAU | CAK | 121.9° | 120.1° |
| CAU | CAQ | OAD | 120.7° | 120.0° |
| CAU | CAQ | OAB | 120.0° | 120.0° |
| CAU | CAK | CAS | 122.7° | 120.1° |
| CAU | CAK | H5 | 118.7° | 119.9° |
| OAD | CAQ | OAB | 119.1° | 120.0° |
| CAQ | OAB | H4 | 109.5° | 117.0° |
| CAK | CAS | OAO | 119.2° | 119.9° |
| CAS | CAK | H5 | 118.7° | 120.0° |
| CAS | OAO | CAN | 105.4° | 117.0° |
| OAO | CAN | CAR | 120.5° | 109.4° |
| OAO | CAN | H6 | 106.6° | 109.5° |
| OAO | CAN | H7 | 106.6° | 109.5° |
| CAN | CAR | CAL | 118.2° | 120.0° |
| CAN | CAR | CAH | 123.8° | 120.0° |
| CAR | CAN | H6 | 106.7° | 109.5° |
| CAR | CAN | H7 | 106.6° | 109.4° |
| CAL | CAR | CAH | 118.0° | 120.0° |
| CAR | CAL | CAV | 124.6° | 120.0° |
| CAR | CAL | H8 | 117.7° | 120.0° |
| CAR | CAH | CAG | 119.9° | 120.0° |
| CAR | CAH | H9 | 120.1° | 120.0° |
| CAL | CAV | CAI | 114.6° | 120.0° |
| CAL | CAV | NAW | 122.7° | 120.0° |
| CAV | CAL | H8 | 117.7° | 120.1° |
| CAH | CAG | CAI | 120.8° | 120.0° |
| CAG | CAH | H9 | 120.0° | 120.0° |
| CAH | CAG | H10 | 119.6° | 120.0° |
| CAG | CAI | CAV | 122.1° | 120.0° |
| CAI | CAG | H10 | 119.6° | 120.0° |
| CAG | CAI | H11 | 118.9° | 120.0° |
| CAI | CAV | NAW | 122.7° | 120.0° |
| CAV | CAI | H11 | 119.0° | 120.0° |
| CAV | NAW | OAF | 122.1° | 120.0° |
| CAV | NAW | OAE | 123.1° | 120.0° |
| OAF | NAW | OAE | 114.8° | 120.0° |
| H6 | CAN | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAP | OAC | CAT | 177.0° | 179.8° |
| OAA | CAP | CAT | CAJ | 153.6° | 0.0° |
| OAA | CAP | CAT | CAM | 25.3° | 179.7° |
| OAA | CAP | OAC | H1 | 0.0° | 0.0° |
| OAC | CAP | CAT | CAJ | 23.4° | 179.7° |
| OAC | CAP | CAT | CAM | 157.7° | 0.5° |
| CAP | CAT | CAJ | CAM | 178.8° | 179.8° |
| CAP | CAT | CAJ | CAS | 179.0° | 180.0° |
| CAP | CAT | CAM | CAU | 179.4° | 180.0° |
| CAT | CAP | OAC | H1 | 177.1° | 179.8° |
| CAP | CAT | CAJ | H2 | 1.0° | 0.1° |
| CAP | CAT | CAM | H3 | 0.6° | 0.1° |
| CAT | CAJ | CAS | H2 | 180.0° | 179.9° |
| CAJ | CAT | CAM | CAU | 0.6° | 0.2° |
| CAT | CAJ | CAS | CAK | 0.0° | 0.1° |
| CAT | CAJ | CAS | OAO | 176.4° | 180.0° |
| CAJ | CAT | CAM | H3 | 179.4° | 179.7° |
| CAM | CAT | CAJ | CAS | 0.2° | 0.3° |
| CAT | CAM | CAU | H3 | 180.0° | 179.9° |
| CAT | CAM | CAU | CAQ | 179.4° | 180.0° |
| CAT | CAM | CAU | CAK | 0.8° | 0.0° |
| CAM | CAT | CAJ | H2 | 179.8° | 179.8° |
| CAJ | CAS | CAK | CAU | 0.3° | 0.1° |
| CAJ | CAS | CAK | OAO | 176.6° | 179.9° |
| CAJ | CAS | OAO | CAN | 81.6° | 179.9° |
| CAJ | CAS | CAK | H5 | 179.8° | 180.0° |
| CAM | CAU | CAQ | CAK | 178.6° | 179.9° |
| CAM | CAU | CAQ | OAD | 154.1° | 180.0° |
| CAM | CAU | CAQ | OAB | 30.3° | 0.0° |
| CAM | CAU | CAK | CAS | 0.6° | 0.2° |
| CAM | CAU | CAK | H5 | 179.4° | 179.9° |
| CAU | CAQ | OAD | OAB | 175.6° | 179.9° |
| CAQ | CAU | CAK | CAS | 179.2° | 179.8° |
| CAQ | CAU | CAM | H3 | 0.6° | 0.1° |
| CAU | CAQ | OAB | H4 | 175.7° | 180.0° |
| CAQ | CAU | CAK | H5 | 0.8° | 0.1° |
| CAK | CAU | CAQ | OAD | 27.3° | 0.1° |
| CAK | CAU | CAQ | OAB | 148.3° | 180.0° |
| CAU | CAK | CAS | H5 | 180.0° | 179.9° |
| CAU | CAK | CAS | OAO | 176.8° | 179.8° |
| CAK | CAU | CAM | H3 | 179.2° | 179.9° |
| OAD | CAQ | OAB | H4 | 0.0° | 0.0° |
| CAK | CAS | OAO | CAN | 94.7° | 0.0° |
| CAK | CAS | CAJ | H2 | 180.0° | 180.0° |
| CAS | OAO | CAN | CAR | 122.2° | 180.0° |
| OAO | CAS | CAJ | H2 | 3.6° | 0.1° |
| OAO | CAS | CAK | H5 | 3.2° | 0.1° |
| CAS | OAO | CAN | H6 | 116.3° | 60.0° |
| CAS | OAO | CAN | H7 | 0.7° | 60.1° |
| OAO | CAN | CAR | H6 | 121.5° | 120.1° |
| OAO | CAN | CAR | H7 | 121.5° | 120.0° |
| OAO | CAN | CAR | CAL | 155.2° | 90.0° |
| OAO | CAN | CAR | CAH | 25.8° | 90.2° |
| OAO | CAN | H6 | H7 | 115.0° | 120.1° |
| CAN | CAR | CAL | CAH | 179.1° | 179.7° |
| CAN | CAR | CAL | CAV | 179.8° | 180.0° |
| CAN | CAR | CAH | CAG | 179.3° | 180.0° |
| CAR | CAN | H6 | H7 | 115.0° | 119.9° |
| CAN | CAR | CAL | H8 | 0.2° | 0.0° |
| CAN | CAR | CAH | H9 | 0.7° | 0.1° |
| CAR | CAL | CAV | H8 | 180.0° | 180.0° |
| CAL | CAR | CAH | CAG | 0.3° | 0.3° |
| CAR | CAL | CAV | CAI | 1.4° | 0.0° |
| CAR | CAL | CAV | NAW | 179.6° | 180.0° |
| CAL | CAR | CAN | H6 | 33.6° | 30.0° |
| CAL | CAR | CAN | H7 | 83.3° | 150.0° |
| CAL | CAR | CAH | H9 | 179.7° | 179.7° |
| CAH | CAR | CAL | CAV | 1.1° | 0.3° |
| CAR | CAH | CAG | H9 | 180.0° | 179.9° |
| CAR | CAH | CAG | CAI | 0.1° | 0.0° |
| CAH | CAR | CAN | H6 | 147.4° | 149.7° |
| CAH | CAR | CAN | H7 | 95.7° | 29.7° |
| CAH | CAR | CAL | H8 | 178.9° | 179.7° |
| CAR | CAH | CAG | H10 | 179.9° | 179.9° |
| CAL | CAV | CAI | CAG | 0.8° | 0.3° |
| CAL | CAV | CAI | NAW | 179.0° | 179.9° |
| CAL | CAV | NAW | OAF | 175.8° | 0.0° |
| CAL | CAV | NAW | OAE | 3.8° | 180.0° |
| CAL | CAV | CAI | H11 | 179.1° | 180.0° |
| CAH | CAG | CAI | H10 | 180.0° | 180.0° |
| CAH | CAG | CAI | CAV | 0.2° | 0.3° |
| CAH | CAG | CAI | H11 | 179.8° | 180.0° |
| CAG | CAI | CAV | H11 | 180.0° | 179.6° |
| CAG | CAI | CAV | NAW | 179.9° | 179.7° |
| CAI | CAG | CAH | H9 | 179.8° | 180.0° |
| CAI | CAV | NAW | OAF | 3.1° | 180.0° |
| CAI | CAV | NAW | OAE | 177.3° | 0.1° |
| CAI | CAV | CAL | H8 | 178.7° | 180.0° |
| CAV | CAI | CAG | H10 | 179.8° | 179.6° |
| CAV | NAW | OAF | OAE | 179.6° | 179.9° |
| NAW | CAV | CAL | H8 | 0.3° | 0.0° |
| NAW | CAV | CAI | H11 | 0.1° | 0.1° |
| H9 | CAH | CAG | H10 | 0.1° | 0.0° |
| H10 | CAG | CAI | H11 | 0.2° | 0.0° |
