KIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | NAO | sing | 1.47Å | 1.46Å | |
| CAN | CAR | sing | 1.51Å | 1.52Å | |
| NAO | CAS | sing | 1.40Å | 1.33Å | |
| OAC | CAP | doub | 1.22Å | 1.25Å | |
| CAJ | CAS | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAT | sing | 1.40Å | 1.38Å | Aromatic |
| CAS | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CAT | sing | 1.48Å | 1.53Å | |
| CAP | OAA | sing | 1.35Å | 1.26Å | |
| CAR | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAU | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAQ | sing | 1.48Å | 1.53Å | |
| CAV | NAW | sing | 1.48Å | 1.34Å | |
| CAV | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| OAB | CAQ | doub | 1.21Å | 1.24Å | |
| NAW | OAF | doub | 1.22Å | 1.36Å | |
| NAW | OAE | sing | 1.22Å | 1.37Å | |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | OAD | sing | 1.35Å | 1.24Å | |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAM | H3 | sing | 1.08Å | 1.08Å | |
| OAD | H4 | sing | 0.97Å | 0.95Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| NAO | H6 | sing | 0.97Å | 1.00Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAO | CAN | CAR | 107.9° | 109.5° |
| CAN | NAO | CAS | 121.1° | 120.0° |
| CAN | NAO | H6 | 106.5° | 120.0° |
| NAO | CAN | H7 | 109.9° | 109.5° |
| NAO | CAN | H8 | 109.9° | 109.5° |
| CAN | CAR | CAL | 121.6° | 120.0° |
| CAN | CAR | CAH | 117.7° | 120.0° |
| CAR | CAN | H7 | 109.9° | 109.4° |
| CAR | CAN | H8 | 109.9° | 109.4° |
| NAO | CAS | CAJ | 117.7° | 119.9° |
| NAO | CAS | CAK | 123.3° | 119.9° |
| CAS | NAO | H6 | 106.5° | 120.0° |
| OAC | CAP | CAT | 115.2° | 120.0° |
| OAC | CAP | OAA | 124.9° | 120.0° |
| CAS | CAJ | CAT | 121.2° | 120.0° |
| CAJ | CAS | CAK | 119.0° | 120.1° |
| CAS | CAJ | H2 | 119.4° | 120.0° |
| CAJ | CAT | CAP | 116.1° | 120.0° |
| CAJ | CAT | CAM | 120.7° | 119.9° |
| CAT | CAJ | H2 | 119.4° | 120.0° |
| CAS | CAK | CAU | 120.2° | 120.1° |
| CAS | CAK | H5 | 119.9° | 119.9° |
| CAT | CAP | OAA | 119.9° | 120.0° |
| CAP | CAT | CAM | 123.3° | 120.1° |
| CAP | OAA | H1 | 109.5° | 117.0° |
| CAL | CAR | CAH | 120.7° | 120.0° |
| CAR | CAL | CAV | 118.7° | 120.0° |
| CAR | CAL | H9 | 120.6° | 120.0° |
| CAR | CAH | CAG | 120.8° | 120.0° |
| CAR | CAH | H10 | 119.6° | 120.0° |
| CAT | CAM | CAU | 118.5° | 119.9° |
| CAT | CAM | H3 | 120.7° | 120.1° |
| CAL | CAV | NAW | 121.6° | 120.0° |
| CAL | CAV | CAI | 120.4° | 120.0° |
| CAV | CAL | H9 | 120.6° | 120.0° |
| CAK | CAU | CAM | 120.5° | 119.9° |
| CAK | CAU | CAQ | 118.7° | 120.0° |
| CAU | CAK | H5 | 119.9° | 120.0° |
| CAH | CAG | CAI | 119.1° | 120.0° |
| CAG | CAH | H10 | 119.6° | 119.9° |
| CAH | CAG | H11 | 120.4° | 120.0° |
| CAM | CAU | CAQ | 120.8° | 120.1° |
| CAU | CAM | H3 | 120.7° | 120.0° |
| CAU | CAQ | OAB | 117.5° | 120.0° |
| CAU | CAQ | OAD | 119.0° | 120.0° |
| NAW | CAV | CAI | 118.0° | 120.0° |
| CAV | NAW | OAF | 120.4° | 120.0° |
| CAV | NAW | OAE | 118.9° | 120.0° |
| CAV | CAI | CAG | 120.2° | 120.0° |
| CAV | CAI | H12 | 119.9° | 120.0° |
| OAB | CAQ | OAD | 123.5° | 120.1° |
| OAF | NAW | OAE | 120.7° | 120.0° |
| CAI | CAG | H11 | 120.4° | 120.0° |
| CAG | CAI | H12 | 119.9° | 120.0° |
| CAQ | OAD | H4 | 109.5° | 117.0° |
| H7 | CAN | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAO | CAN | CAR | H7 | 119.8° | 120.0° |
| NAO | CAN | CAR | H8 | 119.8° | 120.0° |
| CAN | NAO | CAS | H6 | 121.6° | 179.9° |
| CAN | NAO | CAS | CAJ | 159.8° | 180.0° |
| CAN | NAO | CAS | CAK | 20.2° | 0.0° |
| NAO | CAN | CAR | CAL | 162.8° | 90.0° |
| NAO | CAN | CAR | CAH | 17.3° | 90.3° |
| NAO | CAN | H7 | H8 | 120.7° | 120.0° |
| CAR | CAN | NAO | CAS | 111.3° | 180.0° |
| CAN | CAR | CAL | CAH | 179.9° | 179.7° |
| CAN | CAR | CAL | CAV | 179.9° | 180.0° |
| CAN | CAR | CAH | CAG | 180.0° | 180.0° |
| CAR | CAN | NAO | H6 | 10.4° | 0.0° |
| CAR | CAN | H7 | H8 | 120.7° | 119.9° |
| CAN | CAR | CAL | H9 | 0.1° | 0.0° |
| CAN | CAR | CAH | H10 | 0.0° | 0.0° |
| NAO | CAS | CAJ | CAK | 180.0° | 180.0° |
| NAO | CAS | CAJ | CAT | 179.4° | 180.0° |
| NAO | CAS | CAK | CAU | 179.4° | 179.7° |
| NAO | CAS | CAJ | H2 | 0.7° | 0.0° |
| NAO | CAS | CAK | H5 | 0.6° | 0.0° |
| CAS | NAO | CAN | H7 | 8.5° | 60.0° |
| CAS | NAO | CAN | H8 | 129.0° | 60.0° |
| OAC | CAP | CAT | CAJ | 8.3° | 0.3° |
| OAC | CAP | CAT | OAA | 179.1° | 180.0° |
| OAC | CAP | CAT | CAM | 171.5° | 180.0° |
| OAC | CAP | OAA | H1 | 0.0° | 0.0° |
| CAS | CAJ | CAT | H2 | 180.0° | 180.0° |
| CAS | CAJ | CAT | CAP | 179.9° | 180.0° |
| CAS | CAJ | CAT | CAM | 0.3° | 0.3° |
| CAJ | CAS | CAK | CAU | 0.6° | 0.2° |
| CAJ | CAS | CAK | H5 | 179.4° | 180.0° |
| CAJ | CAS | NAO | H6 | 78.6° | 0.1° |
| CAT | CAJ | CAS | CAK | 0.6° | 0.0° |
| CAJ | CAT | CAP | CAM | 179.8° | 179.8° |
| CAJ | CAT | CAP | OAA | 170.8° | 179.7° |
| CAJ | CAT | CAM | CAU | 0.1° | 0.2° |
| CAJ | CAT | CAM | H3 | 179.9° | 179.7° |
| CAS | CAK | CAU | H5 | 180.0° | 179.8° |
| CAS | CAK | CAU | CAM | 0.3° | 0.3° |
| CAS | CAK | CAU | CAQ | 179.6° | 179.7° |
| CAK | CAS | CAJ | H2 | 179.3° | 180.0° |
| CAK | CAS | NAO | H6 | 101.4° | 180.0° |
| CAP | CAT | CAM | CAU | 179.7° | 180.0° |
| CAT | CAP | OAA | H1 | 179.0° | 180.0° |
| CAP | CAT | CAJ | H2 | 0.1° | 0.0° |
| CAP | CAT | CAM | H3 | 0.3° | 0.1° |
| OAA | CAP | CAT | CAM | 9.4° | 0.0° |
| CAR | CAL | CAV | H9 | 180.0° | 180.0° |
| CAL | CAR | CAH | CAG | 0.1° | 0.3° |
| CAR | CAL | CAV | NAW | 179.8° | 180.0° |
| CAR | CAL | CAV | CAI | 0.2° | 0.0° |
| CAL | CAR | CAN | H7 | 43.1° | 30.1° |
| CAL | CAR | CAN | H8 | 77.4° | 150.0° |
| CAL | CAR | CAH | H10 | 179.9° | 179.8° |
| CAH | CAR | CAL | CAV | 0.0° | 0.3° |
| CAR | CAH | CAG | H10 | 180.0° | 179.9° |
| CAR | CAH | CAG | CAI | 0.3° | 0.0° |
| CAH | CAR | CAN | H7 | 137.0° | 149.7° |
| CAH | CAR | CAN | H8 | 102.5° | 29.7° |
| CAH | CAR | CAL | H9 | 180.0° | 179.7° |
| CAR | CAH | CAG | H11 | 179.7° | 179.9° |
| CAT | CAM | CAU | CAK | 0.1° | 0.0° |
| CAT | CAM | CAU | H3 | 180.0° | 179.9° |
| CAT | CAM | CAU | CAQ | 179.9° | 180.0° |
| CAM | CAT | CAJ | H2 | 179.7° | 179.8° |
| CAL | CAV | NAW | CAI | 179.6° | 180.0° |
| CAL | CAV | NAW | OAF | 39.6° | 0.1° |
| CAL | CAV | NAW | OAE | 141.7° | 180.0° |
| CAL | CAV | CAI | CAG | 0.4° | 0.3° |
| CAL | CAV | CAI | H12 | 179.6° | 180.0° |
| CAK | CAU | CAM | CAQ | 179.9° | 180.0° |
| CAK | CAU | CAQ | OAB | 31.9° | 0.0° |
| CAK | CAU | CAQ | OAD | 146.0° | 180.0° |
| CAK | CAU | CAM | H3 | 179.9° | 180.0° |
| CAH | CAG | CAI | CAV | 0.5° | 0.3° |
| CAH | CAG | CAI | H11 | 180.0° | 179.9° |
| CAH | CAG | CAI | H12 | 179.5° | 180.0° |
| CAM | CAU | CAQ | OAB | 147.9° | 180.0° |
| CAM | CAU | CAQ | OAD | 34.2° | 0.0° |
| CAM | CAU | CAK | H5 | 179.7° | 180.0° |
| CAU | CAQ | OAB | OAD | 177.8° | 180.0° |
| CAQ | CAU | CAM | H3 | 0.0° | 0.1° |
| CAU | CAQ | OAD | H4 | 177.8° | 180.0° |
| CAQ | CAU | CAK | H5 | 0.4° | 0.0° |
| CAV | NAW | OAF | OAE | 178.6° | 179.9° |
| NAW | CAV | CAI | CAG | 179.9° | 179.7° |
| NAW | CAV | CAL | H9 | 0.2° | 0.0° |
| NAW | CAV | CAI | H12 | 0.1° | 0.0° |
| CAI | CAV | NAW | OAF | 140.7° | 180.0° |
| CAI | CAV | NAW | OAE | 37.9° | 0.1° |
| CAV | CAI | CAG | H12 | 180.0° | 179.7° |
| CAI | CAV | CAL | H9 | 179.9° | 180.0° |
| CAV | CAI | CAG | H11 | 179.5° | 179.7° |
| OAB | CAQ | OAD | H4 | 0.0° | 0.0° |
| CAI | CAG | CAH | H10 | 179.7° | 180.0° |
| H6 | NAO | CAN | H7 | 130.1° | 120.0° |
| H6 | NAO | CAN | H8 | 109.4° | 119.9° |
| H10 | CAH | CAG | H11 | 0.3° | 0.1° |
| H11 | CAG | CAI | H12 | 0.5° | 0.0° |
