8WR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAX | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CBA | doub | 1.40Å | 1.40Å | Aromatic |
| CAP | CBA | sing | 1.40Å | 1.40Å | Aromatic |
| CBA | CAW | sing | 1.48Å | 1.46Å | |
| CAW | OAD | doub | 1.22Å | 1.22Å | |
| CAW | CBB | sing | 1.48Å | 1.47Å | |
| CAM | CBB | doub | 1.40Å | 1.40Å | Aromatic |
| CAM | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CBB | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAY | doub | 1.40Å | 1.40Å | Aromatic |
| CAL | CAY | sing | 1.40Å | 1.40Å | Aromatic |
| CAY | CAH | sing | 1.47Å | 1.44Å | |
| CAH | CBF | doub | 1.35Å | 1.37Å | |
| NAU | CBF | sing | 1.40Å | 1.41Å | |
| NAU | CBE | sing | 1.35Å | 1.38Å | |
| CBF | CBD | sing | 1.47Å | 1.45Å | |
| OAF | CBE | doub | 1.22Å | 1.23Å | |
| CBE | CBG | sing | 1.47Å | 1.45Å | |
| CBD | OAE | doub | 1.22Å | 1.22Å | |
| CBD | NAV | sing | 1.35Å | 1.37Å | |
| CBG | NAV | sing | 1.40Å | 1.41Å | |
| CBG | CAI | doub | 1.36Å | 1.37Å | |
| CAI | CAZ | sing | 1.42Å | 1.45Å | |
| CAZ | NAS | sing | 1.38Å | 1.38Å | Aromatic |
| CAZ | CBC | doub | 1.38Å | 1.37Å | Aromatic |
| CAB | CBH | sing | 1.53Å | 1.54Å | |
| NAS | CAK | sing | 1.35Å | 1.29Å | Aromatic |
| CAA | CBH | sing | 1.53Å | 1.54Å | |
| CBC | CBH | sing | 1.51Å | 1.53Å | |
| CBC | NAT | sing | 1.33Å | 1.34Å | Aromatic |
| CBH | CAC | sing | 1.53Å | 1.55Å | |
| CAK | NAT | doub | 1.31Å | 1.35Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å | |
| CAO | H19 | sing | 1.08Å | 1.08Å | |
| CAP | H20 | sing | 1.08Å | 1.08Å | |
| CAQ | H21 | sing | 1.08Å | 1.08Å | |
| CAR | H22 | sing | 1.08Å | 1.08Å | |
| CAX | H23 | sing | 1.08Å | 1.08Å | |
| NAS | H24 | sing | 0.97Å | 1.00Å | |
| NAU | H11 | sing | 0.97Å | 1.00Å | |
| NAV | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAX | CAN | 120.0° | 120.3° |
| CAX | CAO | CAQ | 120.1° | 120.2° |
| CAX | CAO | H19 | 119.9° | 119.9° |
| CAO | CAX | H23 | 120.0° | 119.8° |
| CAX | CAN | CAP | 120.1° | 120.2° |
| CAX | CAN | H18 | 119.9° | 119.9° |
| CAN | CAX | H23 | 120.0° | 119.9° |
| CAO | CAQ | CBA | 120.6° | 119.8° |
| CAQ | CAO | H19 | 120.0° | 119.9° |
| CAO | CAQ | H21 | 119.7° | 120.1° |
| CAN | CAP | CBA | 120.5° | 119.8° |
| CAP | CAN | H18 | 120.0° | 119.9° |
| CAN | CAP | H20 | 119.8° | 120.1° |
| CAQ | CBA | CAP | 118.6° | 119.7° |
| CAQ | CBA | CAW | 119.6° | 120.2° |
| CBA | CAQ | H21 | 119.7° | 120.1° |
| CAP | CBA | CAW | 121.7° | 120.1° |
| CBA | CAP | H20 | 119.7° | 120.1° |
| CBA | CAW | OAD | 117.5° | 120.0° |
| CBA | CAW | CBB | 123.7° | 120.0° |
| OAD | CAW | CBB | 118.8° | 120.0° |
| CAW | CBB | CAM | 122.0° | 120.1° |
| CAW | CBB | CAR | 119.9° | 120.1° |
| CBB | CAM | CAJ | 120.7° | 120.2° |
| CAM | CBB | CAR | 118.0° | 119.8° |
| CBB | CAM | H17 | 119.7° | 119.9° |
| CAM | CAJ | CAL | 120.4° | 120.3° |
| CAM | CAJ | H14 | 119.8° | 119.8° |
| CAJ | CAM | H17 | 119.6° | 119.9° |
| CBB | CAR | CAY | 121.7° | 119.7° |
| CBB | CAR | H22 | 119.2° | 120.1° |
| CAJ | CAL | CAY | 120.3° | 120.1° |
| CAL | CAJ | H14 | 119.8° | 119.8° |
| CAJ | CAL | H16 | 119.9° | 120.0° |
| CAR | CAY | CAL | 118.8° | 119.8° |
| CAR | CAY | CAH | 119.6° | 120.1° |
| CAY | CAR | H22 | 119.1° | 120.2° |
| CAL | CAY | CAH | 121.5° | 120.1° |
| CAY | CAL | H16 | 119.8° | 119.9° |
| CAY | CAH | CBF | 126.6° | 120.0° |
| CAY | CAH | H10 | 116.7° | 120.0° |
| CAH | CBF | NAU | 120.9° | 120.2° |
| CAH | CBF | CBD | 122.8° | 120.3° |
| CBF | CAH | H10 | 116.7° | 120.0° |
| CBF | NAU | CBE | 123.6° | 119.5° |
| NAU | CBF | CBD | 116.3° | 119.5° |
| CBF | NAU | H11 | 118.2° | 120.2° |
| NAU | CBE | OAF | 117.0° | 120.2° |
| NAU | CBE | CBG | 119.7° | 119.6° |
| CBE | NAU | H11 | 118.2° | 120.3° |
| CBF | CBD | OAE | 123.5° | 120.3° |
| CBF | CBD | NAV | 120.0° | 119.4° |
| OAF | CBE | CBG | 123.3° | 120.2° |
| CBE | CBG | NAV | 116.0° | 119.6° |
| CBE | CBG | CAI | 123.9° | 120.2° |
| OAE | CBD | NAV | 116.5° | 120.3° |
| CBD | NAV | CBG | 124.1° | 119.4° |
| CBD | NAV | H13 | 117.9° | 120.2° |
| NAV | CBG | CAI | 120.1° | 120.2° |
| CBG | NAV | H13 | 118.0° | 120.4° |
| CBG | CAI | CAZ | 126.4° | 120.0° |
| CBG | CAI | H12 | 116.8° | 120.0° |
| CAI | CAZ | NAS | 123.7° | 127.0° |
| CAI | CAZ | CBC | 127.0° | 126.9° |
| CAZ | CAI | H12 | 116.8° | 120.0° |
| NAS | CAZ | CBC | 109.2° | 106.1° |
| CAZ | NAS | CAK | 106.1° | 107.1° |
| CAZ | NAS | H24 | 127.0° | 126.5° |
| CAZ | CBC | CBH | 133.6° | 126.2° |
| CAZ | CBC | NAT | 104.9° | 107.6° |
| CAB | CBH | CAA | 111.2° | 109.5° |
| CAB | CBH | CBC | 110.4° | 109.5° |
| CAB | CBH | CAC | 106.9° | 109.5° |
| CBH | CAB | H4 | 109.5° | 109.5° |
| CBH | CAB | H5 | 109.4° | 109.5° |
| CBH | CAB | H6 | 109.5° | 109.4° |
| NAS | CAK | NAT | 110.9° | 109.4° |
| NAS | CAK | H15 | 124.5° | 125.3° |
| CAK | NAS | H24 | 127.0° | 126.4° |
| CAA | CBH | CBC | 108.7° | 109.5° |
| CAA | CBH | CAC | 108.3° | 109.4° |
| CBH | CAA | H1 | 109.5° | 109.4° |
| CBH | CAA | H2 | 109.5° | 109.4° |
| CBH | CAA | H3 | 109.5° | 109.5° |
| CBH | CBC | NAT | 121.5° | 126.2° |
| CBC | CBH | CAC | 111.4° | 109.5° |
| CBC | NAT | CAK | 108.9° | 109.8° |
| CBH | CAC | H7 | 109.5° | 109.4° |
| CBH | CAC | H8 | 109.4° | 109.4° |
| CBH | CAC | H9 | 109.5° | 109.5° |
| NAT | CAK | H15 | 124.5° | 125.3° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H9 | 109.4° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAX | CAN | H23 | 180.0° | 180.0° |
| CAX | CAO | CAQ | H19 | 180.0° | 179.2° |
| CAO | CAX | CAN | CAP | 0.8° | 0.1° |
| CAX | CAO | CAQ | CBA | 0.3° | 0.7° |
| CAO | CAX | CAN | H18 | 179.2° | 179.7° |
| CAX | CAO | CAQ | H21 | 179.7° | 179.2° |
| CAN | CAX | CAO | CAQ | 0.9° | 0.4° |
| CAX | CAN | CAP | H18 | 180.0° | 179.6° |
| CAX | CAN | CAP | CBA | 0.6° | 0.4° |
| CAN | CAX | CAO | H19 | 179.1° | 179.7° |
| CAX | CAN | CAP | H20 | 179.4° | 179.7° |
| CAO | CAQ | CBA | H21 | 180.0° | 179.9° |
| CAO | CAQ | CBA | CAP | 1.7° | 0.4° |
| CAO | CAQ | CBA | CAW | 179.9° | 179.5° |
| CAQ | CAO | CAX | H23 | 179.0° | 179.5° |
| CAN | CAP | CBA | CAQ | 1.8° | 0.1° |
| CAN | CAP | CBA | H20 | 180.0° | 179.9° |
| CAN | CAP | CBA | CAW | 179.8° | 179.9° |
| CAP | CAN | CAX | H23 | 179.2° | 179.9° |
| CAQ | CBA | CAP | CAW | 178.4° | 180.0° |
| CAQ | CBA | CAW | OAD | 37.9° | 158.6° |
| CAQ | CBA | CAW | CBB | 141.8° | 21.4° |
| CBA | CAQ | CAO | H19 | 179.7° | 179.9° |
| CAQ | CBA | CAP | H20 | 178.2° | 180.0° |
| CAP | CBA | CAW | OAD | 140.4° | 21.4° |
| CAP | CBA | CAW | CBB | 39.8° | 158.5° |
| CBA | CAP | CAN | H18 | 179.4° | 180.0° |
| CAP | CBA | CAQ | H21 | 178.3° | 179.5° |
| CBA | CAW | OAD | CBB | 179.7° | 180.0° |
| CBA | CAW | CBB | CAM | 15.6° | 21.4° |
| CBA | CAW | CBB | CAR | 165.5° | 159.0° |
| CAW | CBA | CAP | H20 | 0.2° | 0.0° |
| CAW | CBA | CAQ | H21 | 0.1° | 0.5° |
| OAD | CAW | CBB | CAM | 164.1° | 158.6° |
| OAD | CAW | CBB | CAR | 14.8° | 21.0° |
| CAW | CBB | CAM | CAR | 178.9° | 179.6° |
| CAW | CBB | CAM | CAJ | 179.1° | 179.9° |
| CAW | CBB | CAR | CAY | 179.5° | 179.6° |
| CAW | CBB | CAM | H17 | 0.9° | 0.1° |
| CAW | CBB | CAR | H22 | 0.5° | 0.2° |
| CBB | CAM | CAJ | H17 | 180.0° | 180.0° |
| CBB | CAM | CAJ | CAL | 0.8° | 0.0° |
| CAM | CBB | CAR | CAY | 1.6° | 0.8° |
| CBB | CAM | CAJ | H14 | 179.2° | 179.8° |
| CAM | CBB | CAR | H22 | 178.4° | 179.7° |
| CAJ | CAM | CBB | CAR | 2.1° | 0.5° |
| CAM | CAJ | CAL | H14 | 180.0° | 179.8° |
| CAM | CAJ | CAL | CAY | 1.0° | 0.2° |
| CAM | CAJ | CAL | H16 | 179.0° | 179.8° |
| CBB | CAR | CAY | H22 | 180.0° | 179.5° |
| CBB | CAR | CAY | CAL | 0.2° | 0.6° |
| CBB | CAR | CAY | CAH | 176.6° | 179.5° |
| CAR | CBB | CAM | H17 | 177.9° | 179.5° |
| CAJ | CAL | CAY | CAR | 1.5° | 0.1° |
| CAJ | CAL | CAY | H16 | 180.0° | 180.0° |
| CAJ | CAL | CAY | CAH | 175.2° | 180.0° |
| CAL | CAJ | CAM | H17 | 179.2° | 180.0° |
| CAR | CAY | CAL | CAH | 176.7° | 180.0° |
| CAR | CAY | CAH | CBF | 127.4° | 29.8° |
| CAR | CAY | CAH | H10 | 52.6° | 150.1° |
| CAR | CAY | CAL | H16 | 178.5° | 180.0° |
| CAL | CAY | CAH | CBF | 55.9° | 150.2° |
| CAL | CAY | CAH | H10 | 124.1° | 29.9° |
| CAY | CAL | CAJ | H14 | 179.0° | 180.0° |
| CAL | CAY | CAR | H22 | 179.9° | 180.0° |
| CAY | CAH | CBF | H10 | 180.0° | 179.9° |
| CAY | CAH | CBF | NAU | 3.3° | 7.5° |
| CAY | CAH | CBF | CBD | 178.2° | 172.6° |
| CAH | CAY | CAL | H16 | 4.8° | 0.0° |
| CAH | CAY | CAR | H22 | 3.4° | 0.0° |
| CAH | CBF | NAU | CBD | 178.5° | 180.0° |
| CAH | CBF | NAU | CBE | 177.9° | 165.9° |
| CAH | CBF | CBD | OAE | 2.4° | 14.3° |
| CAH | CBF | CBD | NAV | 176.9° | 165.6° |
| CAH | CBF | NAU | H11 | 2.1° | 13.8° |
| CBF | NAU | CBE | H11 | 180.0° | 179.7° |
| CBF | NAU | CBE | OAF | 178.0° | 179.9° |
| CBF | NAU | CBE | CBG | 1.7° | 0.1° |
| NAU | CBF | CBD | OAE | 176.1° | 165.7° |
| NAU | CBF | CBD | NAV | 4.6° | 14.4° |
| NAU | CBF | CAH | H10 | 176.7° | 172.6° |
| CBE | NAU | CBF | CBD | 3.6° | 14.1° |
| NAU | CBE | OAF | CBG | 179.6° | 180.0° |
| NAU | CBE | CBG | NAV | 5.8° | 14.4° |
| NAU | CBE | CBG | CAI | 173.6° | 165.6° |
| CBF | CBD | OAE | NAV | 179.3° | 179.9° |
| CBF | CBD | NAV | CBG | 0.4° | 0.1° |
| CBD | CBF | CAH | H10 | 1.8° | 7.4° |
| CBD | CBF | NAU | H11 | 176.4° | 166.2° |
| CBF | CBD | NAV | H13 | 179.6° | 179.9° |
| OAF | CBE | CBG | NAV | 173.8° | 165.6° |
| OAF | CBE | CBG | CAI | 6.8° | 14.4° |
| OAF | CBE | NAU | H11 | 2.0° | 0.2° |
| CBE | CBG | NAV | CBD | 4.9° | 14.1° |
| CBE | CBG | NAV | CAI | 179.4° | 180.0° |
| CBE | CBG | CAI | CAZ | 178.2° | 169.8° |
| CBE | CBG | CAI | H12 | 1.8° | 10.1° |
| CBG | CBE | NAU | H11 | 178.3° | 179.8° |
| CBE | CBG | NAV | H13 | 175.2° | 165.9° |
| OAE | CBD | NAV | CBG | 179.7° | 179.9° |
| OAE | CBD | NAV | H13 | 0.3° | 0.2° |
| CBD | NAV | CBG | H13 | 180.0° | 180.0° |
| CBD | NAV | CBG | CAI | 174.5° | 165.9° |
| NAV | CBG | CAI | CAZ | 2.4° | 10.2° |
| NAV | CBG | CAI | H12 | 177.6° | 169.9° |
| CBG | CAI | CAZ | H12 | 180.0° | 179.9° |
| CBG | CAI | CAZ | NAS | 21.0° | 17.8° |
| CBG | CAI | CAZ | CBC | 161.2° | 161.9° |
| CAI | CBG | NAV | H13 | 5.5° | 14.1° |
| CAI | CAZ | NAS | CBC | 178.1° | 179.7° |
| CAI | CAZ | NAS | CAK | 177.2° | 180.0° |
| CAI | CAZ | CBC | CBH | 2.4° | 0.2° |
| CAI | CAZ | CBC | NAT | 176.8° | 179.9° |
| CAI | CAZ | NAS | H24 | 2.8° | 0.0° |
| CAZ | NAS | CAK | H24 | 180.0° | 180.0° |
| NAS | CAZ | CBC | CBH | 179.6° | 179.9° |
| NAS | CAZ | CBC | NAT | 1.2° | 0.4° |
| CAZ | NAS | CAK | NAT | 0.3° | 0.0° |
| NAS | CAZ | CAI | H12 | 159.0° | 162.2° |
| CAZ | NAS | CAK | H15 | 179.7° | 179.8° |
| CAZ | CBC | CBH | CAB | 48.6° | 60.0° |
| CBC | CAZ | NAS | CAK | 0.9° | 0.2° |
| CAZ | CBC | CBH | CAA | 73.5° | 60.0° |
| CAZ | CBC | CBH | NAT | 179.1° | 179.6° |
| CAZ | CBC | CBH | CAC | 167.2° | 180.0° |
| CAZ | CBC | NAT | CAK | 1.0° | 0.4° |
| CBC | CAZ | CAI | H12 | 18.8° | 18.2° |
| CBC | CAZ | NAS | H24 | 179.1° | 179.8° |
| CAB | CBH | CAA | CBC | 121.7° | 120.0° |
| CAB | CBH | CAA | CAC | 117.2° | 120.0° |
| CAB | CBH | CBC | CAC | 118.6° | 120.0° |
| CAB | CBH | CBC | NAT | 132.3° | 120.4° |
| CAB | CBH | CAA | H1 | 180.0° | 60.0° |
| CAB | CBH | CAA | H2 | 60.0° | 180.0° |
| CAB | CBH | CAA | H3 | 60.0° | 60.0° |
| CBH | CAB | H4 | H5 | 120.0° | 120.0° |
| CBH | CAB | H4 | H6 | 120.0° | 120.0° |
| CBH | CAB | H5 | H6 | 120.0° | 119.9° |
| CAB | CBH | CAC | H7 | 180.0° | 180.0° |
| CAB | CBH | CAC | H8 | 60.0° | 60.0° |
| CAB | CBH | CAC | H9 | 60.0° | 60.0° |
| NAS | CAK | NAT | CBC | 0.5° | 0.2° |
| NAS | CAK | NAT | H15 | 180.0° | 179.8° |
| CAA | CBH | CBC | CAC | 119.2° | 120.0° |
| CAA | CBH | CBC | NAT | 105.5° | 119.6° |
| CBH | CAA | H1 | H2 | 120.0° | 120.0° |
| CBH | CAA | H1 | H3 | 120.0° | 120.0° |
| CBH | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CBH | CAB | H4 | 180.0° | 60.0° |
| CAA | CBH | CAB | H5 | 60.0° | 180.0° |
| CAA | CBH | CAB | H6 | 60.0° | 60.0° |
| CAA | CBH | CAC | H7 | 60.1° | 60.0° |
| CAA | CBH | CAC | H8 | 179.9° | 180.0° |
| CAA | CBH | CAC | H9 | 59.8° | 60.0° |
| CBH | CBC | NAT | CAK | 179.7° | 180.0° |
| CBC | CBH | CAA | H1 | 58.3° | 60.0° |
| CBC | CBH | CAA | H2 | 178.3° | 60.0° |
| CBC | CBH | CAA | H3 | 61.7° | 180.0° |
| CBC | CBH | CAB | H4 | 59.3° | 180.0° |
| CBC | CBH | CAB | H5 | 60.7° | 60.0° |
| CBC | CBH | CAB | H6 | 179.3° | 60.0° |
| CBC | CBH | CAC | H7 | 59.3° | 60.0° |
| CBC | CBH | CAC | H8 | 60.7° | 60.0° |
| CBC | CBH | CAC | H9 | 179.3° | 180.0° |
| NAT | CBC | CBH | CAC | 13.7° | 0.4° |
| CBC | NAT | CAK | H15 | 179.5° | 180.0° |
| CAC | CBH | CAA | H1 | 62.8° | 180.0° |
| CAC | CBH | CAA | H2 | 57.2° | 60.0° |
| CAC | CBH | CAA | H3 | 177.1° | 60.0° |
| CAC | CBH | CAB | H4 | 62.0° | 60.0° |
| CAC | CBH | CAB | H5 | 178.0° | 60.1° |
| CAC | CBH | CAB | H6 | 58.0° | 180.0° |
| CBH | CAC | H7 | H8 | 120.0° | 119.9° |
| CBH | CAC | H7 | H9 | 120.0° | 120.0° |
| CBH | CAC | H8 | H9 | 120.0° | 120.0° |
| NAT | CAK | NAS | H24 | 179.7° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 120.0° | 120.1° |
| H14 | CAJ | CAL | H16 | 1.0° | 0.0° |
| H14 | CAJ | CAM | H17 | 0.8° | 0.2° |
| H15 | CAK | NAS | H24 | 0.3° | 0.2° |
| H18 | CAN | CAP | H20 | 0.6° | 0.1° |
| H18 | CAN | CAX | H23 | 0.8° | 0.3° |
| H19 | CAO | CAQ | H21 | 0.3° | 0.0° |
| H19 | CAO | CAX | H23 | 1.0° | 0.3° |
