X8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAE | sing | 1.43Å | 1.47Å | |
| OAF | CAG | sing | 1.43Å | 1.47Å | |
| CAE | CAD | sing | 1.53Å | 1.52Å | |
| CAG | CAH | sing | 1.53Å | 1.55Å | |
| CAD | NAC | sing | 1.47Å | 1.49Å | |
| CAH | NAC | sing | 1.47Å | 1.50Å | |
| NAC | CAB | sing | 1.35Å | 1.34Å | |
| OAA | CAB | doub | 1.22Å | 1.23Å | |
| CAB | CAI | sing | 1.48Å | 1.38Å | |
| CAN | CAI | doub | 1.40Å | 1.41Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.40Å | 1.38Å | Aromatic |
| CAM | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAK | sing | 1.40Å | 1.41Å | Aromatic |
| CAL | CAO | sing | 1.48Å | 1.40Å | |
| CAP | CAO | sing | 1.41Å | 1.37Å | Aromatic |
| CAP | CAQ | doub | 1.36Å | 1.39Å | Aromatic |
| CAO | CAW | doub | 1.36Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.41Å | 1.33Å | Aromatic |
| CAW | NAV | sing | 1.36Å | 1.38Å | Aromatic |
| CAR | NAV | sing | 1.37Å | 1.33Å | Aromatic |
| CAR | NAS | doub | 1.33Å | 1.33Å | Aromatic |
| NAV | CAU | sing | 1.38Å | 1.32Å | Aromatic |
| NAS | CAT | sing | 1.33Å | 1.33Å | Aromatic |
| CAU | CAX | sing | 1.47Å | 1.33Å | |
| CAU | CAT | doub | 1.38Å | 1.33Å | Aromatic |
| CBC | CAX | doub | 1.40Å | 1.39Å | Aromatic |
| CBC | CBB | sing | 1.37Å | 1.38Å | Aromatic |
| CAX | CAY | sing | 1.40Å | 1.39Å | Aromatic |
| CBB | CBA | doub | 1.40Å | 1.36Å | Aromatic |
| CAY | CAZ | doub | 1.37Å | 1.40Å | Aromatic |
| CBA | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| CBA | CBD | sing | 1.43Å | 1.39Å | |
| CBD | NBE | trip | 1.14Å | 0.98Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAW | H13 | sing | 1.08Å | 1.08Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CAQ | H15 | sing | 1.08Å | 1.08Å | |
| CAT | H16 | sing | 1.08Å | 1.08Å | |
| CAY | H17 | sing | 1.08Å | 1.08Å | |
| CAZ | H18 | sing | 1.08Å | 1.08Å | |
| CBB | H19 | sing | 1.08Å | 1.08Å | |
| CBC | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | OAF | CAG | 113.1° | 114.2° |
| OAF | CAE | CAD | 110.2° | 109.2° |
| OAF | CAE | H3 | 109.3° | 109.6° |
| OAF | CAE | H4 | 109.3° | 109.5° |
| OAF | CAG | CAH | 109.2° | 109.2° |
| OAF | CAG | H5 | 109.5° | 109.5° |
| OAF | CAG | H6 | 109.5° | 109.5° |
| CAE | CAD | NAC | 113.9° | 108.4° |
| CAE | CAD | H1 | 108.3° | 109.7° |
| CAE | CAD | H2 | 108.3° | 109.7° |
| CAD | CAE | H3 | 109.3° | 109.6° |
| CAD | CAE | H4 | 109.3° | 109.4° |
| CAG | CAH | NAC | 111.7° | 108.4° |
| CAH | CAG | H5 | 109.5° | 109.5° |
| CAH | CAG | H6 | 109.5° | 109.5° |
| CAG | CAH | H7 | 108.9° | 109.7° |
| CAG | CAH | H8 | 108.9° | 109.7° |
| CAD | NAC | CAH | 116.9° | 118.0° |
| CAD | NAC | CAB | 117.4° | 121.0° |
| NAC | CAD | H1 | 108.3° | 109.7° |
| NAC | CAD | H2 | 108.3° | 109.7° |
| CAH | NAC | CAB | 125.7° | 121.0° |
| NAC | CAH | H7 | 108.9° | 109.7° |
| NAC | CAH | H8 | 108.9° | 109.7° |
| NAC | CAB | OAA | 121.6° | 120.0° |
| NAC | CAB | CAI | 121.4° | 120.0° |
| OAA | CAB | CAI | 117.0° | 120.0° |
| CAB | CAI | CAN | 121.6° | 120.0° |
| CAB | CAI | CAJ | 118.6° | 120.0° |
| CAI | CAN | CAM | 121.4° | 120.0° |
| CAN | CAI | CAJ | 119.8° | 120.0° |
| CAI | CAN | H9 | 119.3° | 120.0° |
| CAN | CAM | CAL | 118.4° | 120.0° |
| CAM | CAN | H9 | 119.3° | 120.0° |
| CAN | CAM | H10 | 120.8° | 120.0° |
| CAI | CAJ | CAK | 119.0° | 120.0° |
| CAI | CAJ | H11 | 120.5° | 120.0° |
| CAM | CAL | CAK | 119.2° | 120.0° |
| CAM | CAL | CAO | 124.9° | 119.9° |
| CAL | CAM | H10 | 120.8° | 120.0° |
| CAJ | CAK | CAL | 122.2° | 120.1° |
| CAK | CAJ | H11 | 120.5° | 120.1° |
| CAJ | CAK | H12 | 118.9° | 120.0° |
| CAK | CAL | CAO | 115.9° | 120.0° |
| CAL | CAK | H12 | 118.9° | 120.0° |
| CAL | CAO | CAP | 119.8° | 120.0° |
| CAL | CAO | CAW | 121.9° | 120.1° |
| CAO | CAP | CAQ | 121.6° | 119.6° |
| CAP | CAO | CAW | 118.0° | 119.9° |
| CAO | CAP | H14 | 119.2° | 120.2° |
| CAP | CAQ | CAR | 119.9° | 119.6° |
| CAQ | CAP | H14 | 119.2° | 120.2° |
| CAP | CAQ | H15 | 120.1° | 120.2° |
| CAO | CAW | NAV | 117.4° | 120.5° |
| CAO | CAW | H13 | 121.3° | 119.7° |
| CAQ | CAR | NAV | 119.2° | 119.8° |
| CAQ | CAR | NAS | 131.0° | 131.8° |
| CAR | CAQ | H15 | 120.0° | 120.2° |
| CAW | NAV | CAR | 123.8° | 120.7° |
| CAW | NAV | CAU | 129.9° | 132.4° |
| NAV | CAW | H13 | 121.3° | 119.7° |
| NAV | CAR | NAS | 109.7° | 108.4° |
| CAR | NAV | CAU | 106.3° | 107.0° |
| CAR | NAS | CAT | 106.5° | 109.7° |
| NAV | CAU | CAX | 127.2° | 126.7° |
| NAV | CAU | CAT | 109.1° | 106.6° |
| NAS | CAT | CAU | 108.4° | 108.3° |
| NAS | CAT | H16 | 125.8° | 125.8° |
| CAX | CAU | CAT | 123.5° | 126.7° |
| CAU | CAX | CBC | 119.8° | 120.0° |
| CAU | CAX | CAY | 121.6° | 120.0° |
| CAU | CAT | H16 | 125.8° | 125.9° |
| CAX | CBC | CBB | 121.9° | 120.0° |
| CBC | CAX | CAY | 118.3° | 120.0° |
| CAX | CBC | H20 | 119.0° | 120.0° |
| CBC | CBB | CBA | 119.6° | 120.0° |
| CBC | CBB | H19 | 120.2° | 120.0° |
| CBB | CBC | H20 | 119.1° | 120.0° |
| CAX | CAY | CAZ | 119.7° | 120.0° |
| CAX | CAY | H17 | 120.2° | 120.0° |
| CBB | CBA | CAZ | 120.0° | 120.0° |
| CBB | CBA | CBD | 119.2° | 120.0° |
| CBA | CBB | H19 | 120.2° | 120.0° |
| CAY | CAZ | CBA | 120.4° | 120.0° |
| CAZ | CAY | H17 | 120.2° | 120.0° |
| CAY | CAZ | H18 | 119.8° | 119.9° |
| CAZ | CBA | CBD | 120.8° | 120.0° |
| CBA | CAZ | H18 | 119.8° | 120.0° |
| CBA | CBD | NBE | 177.4° | 180.0° |
| H1 | CAD | H2 | 109.5° | 109.7° |
| H3 | CAE | H4 | 109.4° | 109.5° |
| H5 | CAG | H6 | 109.5° | 109.6° |
| H7 | CAH | H8 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | CAE | CAD | H3 | 120.1° | 120.0° |
| OAF | CAE | CAD | H4 | 120.1° | 119.9° |
| CAE | OAF | CAG | CAH | 66.1° | 62.6° |
| OAF | CAE | CAD | NAC | 1.8° | 52.2° |
| OAF | CAE | CAD | H1 | 122.4° | 172.0° |
| OAF | CAE | CAD | H2 | 118.9° | 67.5° |
| OAF | CAE | H3 | H4 | 119.7° | 120.1° |
| CAE | OAF | CAG | H5 | 53.9° | 177.5° |
| CAE | OAF | CAG | H6 | 173.9° | 57.4° |
| CAG | OAF | CAE | CAD | 54.5° | 62.5° |
| OAF | CAG | CAH | H5 | 120.0° | 119.9° |
| OAF | CAG | CAH | H6 | 120.0° | 119.9° |
| OAF | CAG | CAH | NAC | 19.2° | 52.3° |
| CAG | OAF | CAE | H3 | 174.6° | 177.5° |
| CAG | OAF | CAE | H4 | 65.6° | 57.3° |
| OAF | CAG | H5 | H6 | 120.1° | 120.2° |
| OAF | CAG | CAH | H7 | 139.6° | 67.5° |
| OAF | CAG | CAH | H8 | 101.1° | 172.0° |
| CAE | CAD | NAC | H1 | 120.7° | 119.7° |
| CAE | CAD | NAC | H2 | 120.6° | 119.8° |
| CAE | CAD | NAC | CAH | 46.3° | 50.5° |
| CAE | CAD | NAC | CAB | 132.4° | 129.5° |
| CAE | CAD | H1 | H2 | 118.0° | 120.5° |
| CAD | CAE | H3 | H4 | 119.7° | 120.1° |
| CAG | CAH | NAC | CAD | 34.3° | 50.5° |
| CAG | CAH | NAC | H7 | 120.3° | 119.8° |
| CAG | CAH | NAC | H8 | 120.3° | 119.7° |
| CAG | CAH | NAC | CAB | 144.3° | 129.5° |
| CAH | CAG | H5 | H6 | 120.1° | 120.1° |
| CAG | CAH | H7 | H8 | 119.0° | 120.5° |
| CAD | NAC | CAH | CAB | 178.5° | 180.0° |
| CAD | NAC | CAB | OAA | 1.1° | 175.6° |
| CAD | NAC | CAB | CAI | 177.6° | 4.4° |
| NAC | CAD | H1 | H2 | 118.0° | 120.5° |
| NAC | CAD | CAE | H3 | 118.4° | 172.2° |
| NAC | CAD | CAE | H4 | 121.9° | 67.6° |
| CAD | NAC | CAH | H7 | 86.1° | 69.2° |
| CAD | NAC | CAH | H8 | 154.6° | 170.2° |
| CAH | NAC | CAB | OAA | 179.7° | 4.4° |
| CAH | NAC | CAB | CAI | 0.9° | 175.6° |
| CAH | NAC | CAD | H1 | 167.0° | 170.3° |
| CAH | NAC | CAD | H2 | 74.4° | 69.2° |
| NAC | CAH | CAG | H5 | 100.7° | 172.2° |
| NAC | CAH | CAG | H6 | 139.2° | 67.6° |
| NAC | CAH | H7 | H8 | 119.0° | 120.5° |
| NAC | CAB | OAA | CAI | 178.8° | 180.0° |
| NAC | CAB | CAI | CAN | 65.6° | 45.6° |
| NAC | CAB | CAI | CAJ | 116.2° | 134.8° |
| CAB | NAC | CAD | H1 | 11.7° | 9.8° |
| CAB | NAC | CAD | H2 | 107.0° | 110.8° |
| CAB | NAC | CAH | H7 | 95.4° | 110.8° |
| CAB | NAC | CAH | H8 | 24.0° | 9.8° |
| OAA | CAB | CAI | CAN | 113.2° | 134.4° |
| OAA | CAB | CAI | CAJ | 65.0° | 45.2° |
| CAB | CAI | CAN | CAJ | 178.2° | 179.6° |
| CAB | CAI | CAN | CAM | 179.8° | 180.0° |
| CAB | CAI | CAJ | CAK | 178.9° | 179.9° |
| CAB | CAI | CAN | H9 | 0.2° | 0.1° |
| CAB | CAI | CAJ | H11 | 1.2° | 0.0° |
| CAI | CAN | CAM | H9 | 180.0° | 179.9° |
| CAI | CAN | CAM | CAL | 2.8° | 0.0° |
| CAN | CAI | CAJ | CAK | 0.6° | 0.3° |
| CAI | CAN | CAM | H10 | 177.2° | 180.0° |
| CAN | CAI | CAJ | H11 | 179.4° | 179.7° |
| CAM | CAN | CAI | CAJ | 2.0° | 0.3° |
| CAN | CAM | CAL | H10 | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 2.2° | 0.3° |
| CAN | CAM | CAL | CAO | 179.1° | 180.0° |
| CAI | CAJ | CAK | H11 | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.1° | 0.0° |
| CAJ | CAI | CAN | H9 | 178.1° | 179.8° |
| CAI | CAJ | CAK | H12 | 179.9° | 180.0° |
| CAM | CAL | CAK | CAJ | 0.9° | 0.3° |
| CAM | CAL | CAK | CAO | 177.2° | 179.7° |
| CAM | CAL | CAO | CAP | 50.4° | 65.3° |
| CAM | CAL | CAO | CAW | 135.4° | 115.0° |
| CAL | CAM | CAN | H9 | 177.3° | 179.9° |
| CAM | CAL | CAK | H12 | 179.1° | 179.7° |
| CAJ | CAK | CAL | H12 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAO | 178.1° | 180.0° |
| CAK | CAL | CAO | CAP | 126.6° | 115.0° |
| CAK | CAL | CAO | CAW | 47.7° | 64.7° |
| CAK | CAL | CAM | H10 | 177.8° | 179.7° |
| CAL | CAK | CAJ | H11 | 179.9° | 180.0° |
| CAL | CAO | CAP | CAW | 174.4° | 179.7° |
| CAL | CAO | CAP | CAQ | 177.4° | 180.0° |
| CAL | CAO | CAW | NAV | 177.4° | 180.0° |
| CAO | CAL | CAM | H10 | 0.9° | 0.0° |
| CAO | CAL | CAK | H12 | 1.9° | 0.0° |
| CAL | CAO | CAW | H13 | 2.6° | 0.0° |
| CAL | CAO | CAP | H14 | 2.7° | 0.0° |
| CAO | CAP | CAQ | H14 | 180.0° | 179.9° |
| CAO | CAP | CAQ | CAR | 1.7° | 0.0° |
| CAP | CAO | CAW | NAV | 3.1° | 0.3° |
| CAP | CAO | CAW | H13 | 176.9° | 179.7° |
| CAO | CAP | CAQ | H15 | 178.3° | 180.0° |
| CAQ | CAP | CAO | CAW | 2.9° | 0.3° |
| CAP | CAQ | CAR | H15 | 180.0° | 180.0° |
| CAP | CAQ | CAR | NAV | 0.7° | 0.3° |
| CAP | CAQ | CAR | NAS | 178.3° | 180.0° |
| CAO | CAW | NAV | H13 | 180.0° | 179.9° |
| CAO | CAW | NAV | CAR | 2.3° | 0.1° |
| CAO | CAW | NAV | CAU | 178.2° | 180.0° |
| CAW | CAO | CAP | H14 | 177.1° | 179.7° |
| CAQ | CAR | NAV | CAW | 1.0° | 0.2° |
| CAQ | CAR | NAV | NAS | 179.2° | 179.8° |
| CAQ | CAR | NAV | CAU | 179.4° | 179.7° |
| CAQ | CAR | NAS | CAT | 179.7° | 180.0° |
| CAR | CAQ | CAP | H14 | 178.3° | 180.0° |
| CAW | NAV | CAR | CAU | 179.6° | 180.0° |
| CAW | NAV | CAR | NAS | 178.1° | 180.0° |
| CAW | NAV | CAU | CAX | 2.8° | 0.1° |
| CAW | NAV | CAU | CAT | 178.5° | 179.7° |
| NAV | CAR | NAS | CAT | 1.3° | 0.2° |
| CAR | NAV | CAU | CAX | 176.8° | 180.0° |
| CAR | NAV | CAU | CAT | 1.1° | 0.4° |
| CAR | NAV | CAW | H13 | 177.7° | 180.0° |
| NAV | CAR | CAQ | H15 | 179.3° | 179.7° |
| NAS | CAR | NAV | CAU | 1.5° | 0.1° |
| CAR | NAS | CAT | CAU | 0.6° | 0.5° |
| NAS | CAR | CAQ | H15 | 1.7° | 0.1° |
| CAR | NAS | CAT | H16 | 179.4° | 179.9° |
| NAV | CAU | CAT | NAS | 0.3° | 0.5° |
| NAV | CAU | CAX | CAT | 175.1° | 179.5° |
| NAV | CAU | CAX | CBC | 40.1° | 22.5° |
| NAV | CAU | CAX | CAY | 146.0° | 157.3° |
| CAU | NAV | CAW | H13 | 1.8° | 0.0° |
| NAV | CAU | CAT | H16 | 179.7° | 180.0° |
| NAS | CAT | CAU | CAX | 176.2° | 179.9° |
| NAS | CAT | CAU | H16 | 180.0° | 179.5° |
| CAU | CAX | CBC | CAY | 174.1° | 179.7° |
| CAU | CAX | CBC | CBB | 178.4° | 179.7° |
| CAU | CAX | CAY | CAZ | 176.7° | 180.0° |
| CAX | CAU | CAT | H16 | 3.8° | 0.4° |
| CAU | CAX | CAY | H17 | 3.3° | 0.0° |
| CAU | CAX | CBC | H20 | 1.6° | 0.0° |
| CAT | CAU | CAX | CBC | 135.0° | 158.0° |
| CAT | CAU | CAX | CAY | 39.0° | 22.3° |
| CAX | CBC | CBB | H20 | 180.0° | 179.7° |
| CAX | CBC | CBB | CBA | 2.4° | 0.5° |
| CBC | CAX | CAY | CAZ | 2.6° | 0.3° |
| CBC | CAX | CAY | H17 | 177.4° | 179.7° |
| CAX | CBC | CBB | H19 | 177.6° | 179.7° |
| CBB | CBC | CAX | CAY | 4.2° | 0.6° |
| CBC | CBB | CBA | H19 | 180.0° | 179.8° |
| CBC | CBB | CBA | CAZ | 1.1° | 0.2° |
| CBC | CBB | CBA | CBD | 179.6° | 179.7° |
| CAX | CAY | CAZ | H17 | 180.0° | 180.0° |
| CAX | CAY | CAZ | CBA | 0.7° | 0.0° |
| CAX | CAY | CAZ | H18 | 179.3° | 179.9° |
| CAY | CAX | CBC | H20 | 175.8° | 179.7° |
| CBB | CBA | CAZ | CAY | 2.6° | 0.1° |
| CBB | CBA | CAZ | CBD | 178.4° | 179.9° |
| CBB | CBA | CBD | NBE | 179.2° | 85.4° |
| CBB | CBA | CAZ | H18 | 177.4° | 180.0° |
| CBA | CBB | CBC | H20 | 177.6° | 179.7° |
| CAY | CAZ | CBA | H18 | 180.0° | 179.9° |
| CAY | CAZ | CBA | CBD | 178.9° | 180.0° |
| CAZ | CBA | CBD | NBE | 2.3° | 94.7° |
| CBA | CAZ | CAY | H17 | 179.3° | 180.0° |
| CAZ | CBA | CBB | H19 | 178.9° | 180.0° |
| CBD | CBA | CAZ | H18 | 1.1° | 0.1° |
| CBD | CBA | CBB | H19 | 0.4° | 0.1° |
| H1 | CAD | CAE | H3 | 2.3° | 68.0° |
| H1 | CAD | CAE | H4 | 117.4° | 52.1° |
| H2 | CAD | CAE | H3 | 121.0° | 52.5° |
| H2 | CAD | CAE | H4 | 1.3° | 172.6° |
| H5 | CAG | CAH | H7 | 19.6° | 52.5° |
| H5 | CAG | CAH | H8 | 139.0° | 68.1° |
| H6 | CAG | CAH | H7 | 100.5° | 172.6° |
| H6 | CAG | CAH | H8 | 18.9° | 52.1° |
| H9 | CAN | CAM | H10 | 2.7° | 0.0° |
| H11 | CAJ | CAK | H12 | 0.1° | 0.0° |
| H14 | CAP | CAQ | H15 | 1.7° | 0.0° |
| H17 | CAY | CAZ | H18 | 0.7° | 0.1° |
| H19 | CBB | CBC | H20 | 2.4° | 0.1° |
