KHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAA | CAC | sing | 1.40Å | 1.31Å | |
| OAK | SAL | doub | 1.42Å | 1.53Å | |
| CAE | NAI | doub | 1.32Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| NAI | CAJ | sing | 1.32Å | 1.34Å | Aromatic |
| OAM | SAL | doub | 1.42Å | 1.53Å | |
| FAB | CAC | sing | 1.40Å | 1.25Å | |
| CAC | CAF | sing | 1.51Å | 1.38Å | |
| CAC | FAD | sing | 1.40Å | 1.33Å | |
| CAF | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | SAL | sing | 1.76Å | 1.73Å | |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| SAL | CAO | sing | 1.81Å | 1.95Å | |
| CAG | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| OAR | CAQ | doub | 1.21Å | 1.23Å | |
| CAU | SAV | sing | 1.81Å | 1.83Å | |
| CAU | CAT | sing | 1.53Å | 1.52Å | |
| CAO | CAQ | sing | 1.51Å | 1.53Å | |
| CAO | CAP | sing | 1.53Å | 1.53Å | |
| CAO | CAN | sing | 1.53Å | 1.53Å | |
| CAQ | NAS | sing | 1.35Å | 1.35Å | |
| SAV | CAZ | sing | 1.76Å | 1.78Å | |
| CAY | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBB | doub | 1.39Å | 1.40Å | Aromatic |
| NAS | CAT | sing | 1.46Å | 1.47Å | |
| CAW | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CBB | CLB | sing | 1.74Å | 1.72Å | |
| CBA | H1 | sing | 1.08Å | 1.08Å | |
| CAW | H2 | sing | 1.08Å | 1.08Å | |
| CAX | H3 | sing | 1.08Å | 1.08Å | |
| CAY | H4 | sing | 1.08Å | 1.08Å | |
| CAU | H5 | sing | 1.09Å | 1.10Å | |
| CAU | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| NAS | H9 | sing | 0.97Å | 1.00Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAG | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAA | CAC | FAB | 109.6° | 109.5° |
| FAA | CAC | CAF | 109.3° | 109.5° |
| FAA | CAC | FAD | 109.9° | 109.5° |
| OAK | SAL | OAM | 109.9° | 121.1° |
| OAK | SAL | CAJ | 108.6° | 104.3° |
| OAK | SAL | CAO | 108.6° | 110.5° |
| NAI | CAE | CAF | 118.9° | 120.8° |
| CAE | NAI | CAJ | 120.7° | 121.7° |
| NAI | CAE | H16 | 120.6° | 119.5° |
| CAE | CAF | CAC | 119.3° | 120.5° |
| CAE | CAF | CAG | 120.7° | 119.1° |
| CAF | CAE | H16 | 120.5° | 119.6° |
| NAI | CAJ | SAL | 118.5° | 119.6° |
| NAI | CAJ | CAH | 121.1° | 120.8° |
| OAM | SAL | CAJ | 109.8° | 104.2° |
| OAM | SAL | CAO | 110.3° | 110.6° |
| FAB | CAC | CAF | 108.4° | 109.5° |
| FAB | CAC | FAD | 110.2° | 109.4° |
| CAF | CAC | FAD | 109.5° | 109.5° |
| CAC | CAF | CAG | 120.0° | 120.4° |
| CAF | CAG | CAH | 119.1° | 118.4° |
| CAF | CAG | H17 | 120.4° | 120.8° |
| SAL | CAJ | CAH | 120.4° | 119.6° |
| CAJ | SAL | CAO | 109.7° | 104.4° |
| CAJ | CAH | CAG | 119.5° | 119.2° |
| CAJ | CAH | H18 | 120.2° | 120.4° |
| SAL | CAO | CAQ | 111.4° | 109.4° |
| SAL | CAO | CAP | 108.7° | 109.5° |
| SAL | CAO | CAN | 109.1° | 109.5° |
| CAH | CAG | H17 | 120.5° | 120.8° |
| CAG | CAH | H18 | 120.2° | 120.4° |
| OAR | CAQ | CAO | 121.1° | 120.1° |
| OAR | CAQ | NAS | 125.2° | 119.9° |
| SAV | CAU | CAT | 110.3° | 109.5° |
| CAU | SAV | CAZ | 102.0° | 103.0° |
| SAV | CAU | H5 | 109.2° | 109.5° |
| SAV | CAU | H6 | 109.3° | 109.5° |
| CAU | CAT | NAS | 113.7° | 109.5° |
| CAT | CAU | H5 | 109.3° | 109.4° |
| CAT | CAU | H6 | 109.3° | 109.5° |
| CAU | CAT | H7 | 108.4° | 109.5° |
| CAU | CAT | H8 | 108.4° | 109.5° |
| CAQ | CAO | CAP | 109.1° | 109.5° |
| CAQ | CAO | CAN | 108.7° | 109.5° |
| CAO | CAQ | NAS | 113.7° | 120.0° |
| CAP | CAO | CAN | 109.8° | 109.5° |
| CAO | CAP | H10 | 109.5° | 109.5° |
| CAO | CAP | H11 | 109.5° | 109.5° |
| CAO | CAP | H12 | 109.5° | 109.5° |
| CAO | CAN | H13 | 109.5° | 109.5° |
| CAO | CAN | H14 | 109.4° | 109.4° |
| CAO | CAN | H15 | 109.5° | 109.4° |
| CAQ | NAS | CAT | 125.0° | 120.0° |
| CAQ | NAS | H9 | 117.5° | 120.0° |
| SAV | CAZ | CAY | 119.1° | 120.1° |
| SAV | CAZ | CBB | 121.4° | 120.0° |
| CAX | CAY | CAZ | 120.1° | 120.0° |
| CAY | CAX | CAW | 120.2° | 120.0° |
| CAY | CAX | H3 | 119.9° | 120.0° |
| CAX | CAY | H4 | 119.9° | 120.0° |
| CAY | CAZ | CBB | 119.5° | 119.8° |
| CAZ | CAY | H4 | 119.9° | 120.0° |
| CAX | CAW | CBA | 119.9° | 120.2° |
| CAX | CAW | H2 | 120.0° | 119.9° |
| CAW | CAX | H3 | 119.9° | 120.0° |
| CAZ | CBB | CBA | 120.1° | 119.8° |
| CAZ | CBB | CLB | 121.9° | 120.1° |
| NAS | CAT | H7 | 108.4° | 109.5° |
| NAS | CAT | H8 | 108.4° | 109.5° |
| CAT | NAS | H9 | 117.5° | 120.0° |
| CAW | CBA | CBB | 120.1° | 120.1° |
| CAW | CBA | H1 | 119.9° | 120.0° |
| CBA | CAW | H2 | 120.1° | 119.9° |
| CBA | CBB | CLB | 118.0° | 120.1° |
| CBB | CBA | H1 | 119.9° | 119.9° |
| H5 | CAU | H6 | 109.5° | 109.5° |
| H7 | CAT | H8 | 109.5° | 109.5° |
| H10 | CAP | H11 | 109.4° | 109.5° |
| H10 | CAP | H12 | 109.5° | 109.4° |
| H11 | CAP | H12 | 109.5° | 109.4° |
| H13 | CAN | H14 | 109.5° | 109.5° |
| H13 | CAN | H15 | 109.5° | 109.5° |
| H14 | CAN | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAA | CAC | CAF | CAE | 24.9° | 120.0° |
| FAA | CAC | FAB | CAF | 119.2° | 120.1° |
| FAA | CAC | FAB | FAD | 121.0° | 120.0° |
| FAA | CAC | CAF | FAD | 120.4° | 120.0° |
| FAA | CAC | CAF | CAG | 154.9° | 60.0° |
| OAK | SAL | CAJ | NAI | 13.5° | 26.3° |
| OAK | SAL | OAM | CAJ | 119.4° | 116.7° |
| OAK | SAL | OAM | CAO | 119.7° | 131.6° |
| OAK | SAL | CAJ | CAO | 118.5° | 116.1° |
| OAK | SAL | CAJ | CAH | 166.9° | 153.9° |
| OAK | SAL | CAO | CAQ | 55.7° | 68.4° |
| OAK | SAL | CAO | CAP | 64.5° | 51.6° |
| OAK | SAL | CAO | CAN | 175.8° | 171.6° |
| NAI | CAE | CAF | H16 | 180.0° | 179.9° |
| NAI | CAE | CAF | CAC | 179.9° | 180.0° |
| NAI | CAE | CAF | CAG | 0.1° | 0.0° |
| CAE | NAI | CAJ | SAL | 179.9° | 180.0° |
| CAE | NAI | CAJ | CAH | 0.3° | 0.2° |
| CAF | CAE | NAI | CAJ | 0.2° | 0.1° |
| CAE | CAF | CAC | FAB | 144.3° | 120.0° |
| CAE | CAF | CAC | CAG | 179.8° | 180.0° |
| CAE | CAF | CAC | FAD | 95.5° | 0.0° |
| CAE | CAF | CAG | CAH | 0.1° | 0.3° |
| CAE | CAF | CAG | H17 | 179.9° | 180.0° |
| NAI | CAJ | SAL | OAM | 133.6° | 154.2° |
| NAI | CAJ | SAL | CAH | 179.6° | 179.8° |
| NAI | CAJ | SAL | CAO | 105.1° | 89.8° |
| NAI | CAJ | CAH | CAG | 0.3° | 0.5° |
| CAJ | NAI | CAE | H16 | 179.8° | 180.0° |
| NAI | CAJ | CAH | H18 | 179.7° | 179.7° |
| OAM | SAL | CAJ | CAO | 121.3° | 116.1° |
| OAM | SAL | CAJ | CAH | 46.8° | 26.0° |
| OAM | SAL | CAO | CAQ | 64.7° | 68.4° |
| OAM | SAL | CAO | CAP | 175.0° | 171.6° |
| OAM | SAL | CAO | CAN | 55.3° | 51.6° |
| FAB | CAC | CAF | FAD | 120.2° | 120.0° |
| FAB | CAC | CAF | CAG | 35.5° | 60.0° |
| CAC | CAF | CAG | CAH | 179.9° | 179.7° |
| CAC | CAF | CAE | H16 | 0.1° | 0.0° |
| CAC | CAF | CAG | H17 | 0.1° | 0.0° |
| FAD | CAC | CAF | CAG | 84.7° | 180.0° |
| CAF | CAG | CAH | CAJ | 0.2° | 0.5° |
| CAF | CAG | CAH | H17 | 180.0° | 179.7° |
| CAG | CAF | CAE | H16 | 179.9° | 180.0° |
| CAF | CAG | CAH | H18 | 179.8° | 179.7° |
| SAL | CAJ | CAH | CAG | 179.9° | 179.7° |
| CAJ | SAL | CAO | CAQ | 174.3° | 180.0° |
| CAJ | SAL | CAO | CAP | 54.0° | 60.0° |
| CAJ | SAL | CAO | CAN | 65.7° | 60.0° |
| SAL | CAJ | CAH | H18 | 0.2° | 0.1° |
| CAH | CAJ | SAL | CAO | 74.5° | 90.0° |
| CAJ | CAH | CAG | H18 | 180.0° | 179.8° |
| CAJ | CAH | CAG | H17 | 179.8° | 179.8° |
| SAL | CAO | CAQ | OAR | 53.1° | 0.0° |
| SAL | CAO | CAQ | CAP | 120.1° | 120.0° |
| SAL | CAO | CAQ | CAN | 120.3° | 120.0° |
| SAL | CAO | CAP | CAN | 119.3° | 120.0° |
| SAL | CAO | CAQ | NAS | 128.3° | 180.0° |
| SAL | CAO | CAP | H10 | 180.0° | 180.0° |
| SAL | CAO | CAP | H11 | 60.0° | 60.0° |
| SAL | CAO | CAP | H12 | 60.0° | 60.0° |
| SAL | CAO | CAN | H13 | 180.0° | 60.0° |
| SAL | CAO | CAN | H14 | 60.0° | 60.0° |
| SAL | CAO | CAN | H15 | 60.0° | 180.0° |
| OAR | CAQ | CAO | NAS | 178.6° | 180.0° |
| OAR | CAQ | CAO | CAP | 173.1° | 120.0° |
| OAR | CAQ | CAO | CAN | 67.2° | 120.0° |
| OAR | CAQ | NAS | CAT | 1.2° | 0.0° |
| OAR | CAQ | NAS | H9 | 178.8° | 180.0° |
| SAV | CAU | CAT | H5 | 120.1° | 120.0° |
| SAV | CAU | CAT | H6 | 120.1° | 120.0° |
| CAU | SAV | CAZ | CAY | 5.7° | 0.0° |
| CAU | SAV | CAZ | CBB | 175.7° | 179.4° |
| SAV | CAU | CAT | NAS | 169.2° | 180.0° |
| SAV | CAU | H5 | H6 | 119.6° | 120.0° |
| SAV | CAU | CAT | H7 | 48.6° | 60.0° |
| SAV | CAU | CAT | H8 | 70.2° | 60.0° |
| CAU | CAT | NAS | CAQ | 62.6° | 180.0° |
| CAT | CAU | SAV | CAZ | 90.8° | 180.0° |
| CAU | CAT | NAS | H7 | 120.6° | 120.0° |
| CAU | CAT | NAS | H8 | 120.6° | 120.0° |
| CAT | CAU | H5 | H6 | 119.6° | 120.0° |
| CAU | CAT | H7 | H8 | 118.1° | 120.0° |
| CAU | CAT | NAS | H9 | 117.4° | 0.0° |
| CAQ | CAO | CAP | CAN | 119.0° | 120.0° |
| CAO | CAQ | NAS | CAT | 177.3° | 180.0° |
| CAO | CAQ | NAS | H9 | 2.6° | 0.0° |
| CAQ | CAO | CAP | H10 | 58.3° | 60.0° |
| CAQ | CAO | CAP | H11 | 61.7° | 180.0° |
| CAQ | CAO | CAP | H12 | 178.3° | 60.0° |
| CAQ | CAO | CAN | H13 | 58.3° | 60.0° |
| CAQ | CAO | CAN | H14 | 178.3° | 180.0° |
| CAQ | CAO | CAN | H15 | 61.7° | 60.0° |
| CAP | CAO | CAQ | NAS | 8.3° | 60.0° |
| CAO | CAP | H10 | H11 | 120.0° | 120.0° |
| CAO | CAP | H10 | H12 | 120.0° | 120.0° |
| CAO | CAP | H11 | H12 | 120.0° | 120.1° |
| CAP | CAO | CAN | H13 | 60.9° | 180.0° |
| CAP | CAO | CAN | H14 | 59.0° | 60.0° |
| CAP | CAO | CAN | H15 | 179.0° | 60.0° |
| CAN | CAO | CAQ | NAS | 111.4° | 60.0° |
| CAN | CAO | CAP | H10 | 60.7° | 60.0° |
| CAN | CAO | CAP | H11 | 179.3° | 60.0° |
| CAN | CAO | CAP | H12 | 59.3° | 180.0° |
| CAO | CAN | H13 | H14 | 120.0° | 120.0° |
| CAO | CAN | H13 | H15 | 120.0° | 120.0° |
| CAO | CAN | H14 | H15 | 120.0° | 120.0° |
| CAQ | NAS | CAT | H9 | 180.0° | 180.0° |
| CAQ | NAS | CAT | H7 | 58.0° | 60.0° |
| CAQ | NAS | CAT | H8 | 176.8° | 60.0° |
| SAV | CAZ | CAY | CAX | 179.3° | 180.0° |
| SAV | CAZ | CAY | CBB | 178.6° | 179.4° |
| SAV | CAZ | CBB | CBA | 179.2° | 180.0° |
| SAV | CAZ | CBB | CLB | 0.9° | 0.3° |
| SAV | CAZ | CAY | H4 | 0.7° | 0.2° |
| CAZ | SAV | CAU | H5 | 29.3° | 60.0° |
| CAZ | SAV | CAU | H6 | 149.0° | 60.0° |
| CAX | CAY | CAZ | H4 | 180.0° | 179.8° |
| CAY | CAX | CAW | H3 | 180.0° | 180.0° |
| CAX | CAY | CAZ | CBB | 0.7° | 0.5° |
| CAY | CAX | CAW | CBA | 0.2° | 0.0° |
| CAY | CAX | CAW | H2 | 179.8° | 180.0° |
| CAZ | CAY | CAX | CAW | 0.5° | 0.2° |
| CAY | CAZ | CBB | CBA | 0.6° | 0.5° |
| CAY | CAZ | CBB | CLB | 179.6° | 179.7° |
| CAZ | CAY | CAX | H3 | 179.5° | 179.7° |
| CAX | CAW | CBA | H2 | 180.0° | 180.0° |
| CAX | CAW | CBA | CBB | 0.1° | 0.1° |
| CAX | CAW | CBA | H1 | 179.9° | 179.9° |
| CAW | CAX | CAY | H4 | 179.5° | 179.9° |
| CAZ | CBB | CBA | CAW | 0.3° | 0.2° |
| CAZ | CBB | CBA | CLB | 179.9° | 179.7° |
| CAZ | CBB | CBA | H1 | 179.7° | 179.8° |
| CBB | CAZ | CAY | H4 | 179.3° | 179.7° |
| NAS | CAT | CAU | H5 | 70.7° | 60.0° |
| NAS | CAT | CAU | H6 | 49.0° | 60.0° |
| NAS | CAT | H7 | H8 | 118.1° | 120.0° |
| CAW | CBA | CBB | H1 | 180.0° | 180.0° |
| CAW | CBA | CBB | CLB | 179.8° | 180.0° |
| CBA | CAW | CAX | H3 | 179.8° | 180.0° |
| CBB | CBA | CAW | H2 | 179.9° | 180.0° |
| CLB | CBB | CBA | H1 | 0.2° | 0.1° |
| H1 | CBA | CAW | H2 | 0.1° | 0.1° |
| H2 | CAW | CAX | H3 | 0.2° | 0.0° |
| H3 | CAX | CAY | H4 | 0.5° | 0.1° |
| H5 | CAU | CAT | H7 | 168.7° | 180.0° |
| H5 | CAU | CAT | H8 | 49.9° | 60.0° |
| H6 | CAU | CAT | H7 | 71.6° | 60.0° |
| H6 | CAU | CAT | H8 | 169.7° | 180.0° |
| H7 | CAT | NAS | H9 | 122.0° | 120.0° |
| H8 | CAT | NAS | H9 | 3.2° | 120.0° |
| H10 | CAP | H11 | H12 | 120.0° | 119.9° |
| H13 | CAN | H14 | H15 | 120.0° | 120.1° |
| H17 | CAG | CAH | H18 | 0.2° | 0.0° |
