3OK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAT | CAP | sing | 1.47Å | 1.46Å | |
| CAP | CAR | sing | 1.53Å | 1.55Å | |
| CAR | NAV | sing | 1.47Å | 1.48Å | |
| NAV | CAZ | sing | 1.39Å | 1.49Å | |
| CAJ | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.36Å | Aromatic |
| CAZ | CBF | sing | 1.40Å | 1.42Å | Aromatic |
| CAI | CAY | doub | 1.40Å | 1.38Å | Aromatic |
| NAS | CAO | sing | 1.47Å | 1.45Å | |
| OAB | CBB | doub | 1.22Å | 1.37Å | |
| CAO | CAQ | sing | 1.53Å | 1.56Å | |
| CBF | CBB | sing | 1.47Å | 1.43Å | |
| CBF | CBE | doub | 1.41Å | 1.43Å | Aromatic |
| CAY | CBE | sing | 1.40Å | 1.44Å | Aromatic |
| CAY | NAU | sing | 1.39Å | 1.47Å | |
| CBB | CBD | sing | 1.47Å | 1.47Å | |
| CBE | CBA | sing | 1.47Å | 1.49Å | |
| NAU | CAQ | sing | 1.46Å | 1.46Å | |
| OAF | CAX | sing | 1.36Å | 1.36Å | |
| CBD | CAX | doub | 1.39Å | 1.42Å | Aromatic |
| CBD | CBC | sing | 1.41Å | 1.38Å | Aromatic |
| CBA | CBC | sing | 1.48Å | 1.50Å | |
| CBA | OAA | doub | 1.22Å | 1.37Å | |
| CAX | CAH | sing | 1.39Å | 1.37Å | Aromatic |
| CBC | CAW | doub | 1.39Å | 1.41Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.34Å | Aromatic |
| CAW | CAG | sing | 1.39Å | 1.35Å | Aromatic |
| CAW | OAE | sing | 1.36Å | 1.36Å | |
| NAS | H1 | sing | 1.01Å | 1.00Å | |
| NAS | H2 | sing | 1.01Å | 1.00Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAQ | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| NAU | H8 | sing | 0.97Å | 1.00Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| NAV | H13 | sing | 0.97Å | 1.00Å | |
| OAE | H14 | sing | 0.97Å | 0.95Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAR | H16 | sing | 1.09Å | 1.10Å | |
| CAR | H17 | sing | 1.09Å | 1.10Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| CAP | H19 | sing | 1.09Å | 1.10Å | |
| CAP | H20 | sing | 1.09Å | 1.10Å | |
| NAT | H21 | sing | 1.01Å | 1.00Å | |
| NAT | H22 | sing | 1.01Å | 1.00Å | |
| OAF | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAT | CAP | CAR | 111.1° | 109.5° |
| NAT | CAP | H19 | 109.1° | 109.5° |
| NAT | CAP | H20 | 109.1° | 109.5° |
| CAP | NAT | H21 | 109.5° | 111.0° |
| CAP | NAT | H22 | 109.5° | 111.0° |
| CAP | CAR | NAV | 113.6° | 109.5° |
| CAP | CAR | H16 | 108.5° | 109.5° |
| CAP | CAR | H17 | 108.4° | 109.4° |
| CAR | CAP | H19 | 109.1° | 109.5° |
| CAR | CAP | H20 | 109.1° | 109.4° |
| CAR | NAV | CAZ | 122.2° | 120.0° |
| CAR | NAV | H13 | 106.2° | 120.0° |
| NAV | CAR | H16 | 108.4° | 109.5° |
| NAV | CAR | H17 | 108.4° | 109.5° |
| NAV | CAZ | CAJ | 121.3° | 120.1° |
| NAV | CAZ | CBF | 121.2° | 120.1° |
| CAZ | NAV | H13 | 106.2° | 120.0° |
| CAZ | CAJ | CAI | 122.3° | 120.5° |
| CAJ | CAZ | CBF | 117.6° | 119.8° |
| CAZ | CAJ | H10 | 118.8° | 119.7° |
| CAJ | CAI | CAY | 121.7° | 120.6° |
| CAJ | CAI | H9 | 119.1° | 119.7° |
| CAI | CAJ | H10 | 118.8° | 119.8° |
| CAZ | CBF | CBB | 119.4° | 120.6° |
| CAZ | CBF | CBE | 121.8° | 119.7° |
| CAI | CAY | CBE | 120.2° | 119.8° |
| CAI | CAY | NAU | 120.3° | 120.1° |
| CAY | CAI | H9 | 119.2° | 119.7° |
| NAS | CAO | CAQ | 110.6° | 109.5° |
| CAO | NAS | H1 | 109.5° | 111.0° |
| CAO | NAS | H2 | 109.5° | 111.0° |
| NAS | CAO | H4 | 109.2° | 109.5° |
| NAS | CAO | H5 | 109.2° | 109.5° |
| OAB | CBB | CBF | 118.6° | 120.4° |
| OAB | CBB | CBD | 117.6° | 120.4° |
| CAO | CAQ | NAU | 114.1° | 109.4° |
| CAQ | CAO | H4 | 109.2° | 109.5° |
| CAQ | CAO | H5 | 109.2° | 109.4° |
| CAO | CAQ | H6 | 108.3° | 109.4° |
| CAO | CAQ | H7 | 108.3° | 109.4° |
| CBB | CBF | CBE | 118.8° | 119.7° |
| CBF | CBB | CBD | 123.8° | 119.2° |
| CBF | CBE | CAY | 116.3° | 119.7° |
| CBF | CBE | CBA | 118.8° | 119.7° |
| CBE | CAY | NAU | 119.4° | 120.1° |
| CAY | CBE | CBA | 124.8° | 120.6° |
| CAY | NAU | CAQ | 121.0° | 120.0° |
| CAY | NAU | H8 | 106.5° | 119.9° |
| CBB | CBD | CAX | 121.5° | 120.6° |
| CBB | CBD | CBC | 118.7° | 119.7° |
| CBE | CBA | CBC | 119.7° | 119.2° |
| CBE | CBA | OAA | 123.9° | 120.4° |
| NAU | CAQ | H6 | 108.3° | 109.5° |
| NAU | CAQ | H7 | 108.3° | 109.5° |
| CAQ | NAU | H8 | 106.5° | 120.1° |
| OAF | CAX | CBD | 120.2° | 120.1° |
| OAF | CAX | CAH | 120.3° | 120.0° |
| CAX | OAF | H24 | 109.5° | 113.9° |
| CAX | CBD | CBC | 119.8° | 119.7° |
| CBD | CAX | CAH | 119.5° | 119.8° |
| CBD | CBC | CBA | 120.2° | 119.6° |
| CBD | CBC | CAW | 117.3° | 119.7° |
| CBC | CBA | OAA | 116.4° | 120.4° |
| CBA | CBC | CAW | 122.4° | 120.7° |
| CAX | CAH | CAG | 120.6° | 120.5° |
| CAX | CAH | H18 | 119.7° | 119.8° |
| CBC | CAW | CAG | 122.0° | 119.8° |
| CBC | CAW | OAE | 117.8° | 120.1° |
| CAH | CAG | CAW | 120.7° | 120.5° |
| CAH | CAG | H15 | 119.6° | 119.8° |
| CAG | CAH | H18 | 119.7° | 119.7° |
| CAG | CAW | OAE | 120.2° | 120.1° |
| CAW | CAG | H15 | 119.6° | 119.7° |
| CAW | OAE | H14 | 109.5° | 114.0° |
| H1 | NAS | H2 | 109.4° | 111.0° |
| H4 | CAO | H5 | 109.5° | 109.5° |
| H6 | CAQ | H7 | 109.5° | 109.5° |
| H16 | CAR | H17 | 109.4° | 109.5° |
| H19 | CAP | H20 | 109.5° | 109.5° |
| H21 | NAT | H22 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAT | CAP | CAR | H19 | 120.3° | 120.0° |
| NAT | CAP | CAR | H20 | 120.2° | 120.0° |
| NAT | CAP | CAR | NAV | 159.0° | 180.0° |
| NAT | CAP | CAR | H16 | 38.4° | 60.0° |
| NAT | CAP | CAR | H17 | 80.3° | 60.0° |
| NAT | CAP | H19 | H20 | 119.3° | 120.0° |
| CAP | NAT | H21 | H22 | 120.0° | 123.9° |
| CAP | CAR | NAV | H16 | 120.6° | 120.0° |
| CAP | CAR | NAV | H17 | 120.6° | 119.9° |
| CAP | CAR | NAV | CAZ | 161.0° | 180.0° |
| CAP | CAR | NAV | H13 | 77.3° | 0.0° |
| CAP | CAR | H16 | H17 | 118.1° | 120.0° |
| CAR | CAP | H19 | H20 | 119.3° | 120.0° |
| CAR | CAP | NAT | H21 | 180.0° | 180.0° |
| CAR | CAP | NAT | H22 | 60.0° | 56.1° |
| CAR | NAV | CAZ | H13 | 121.7° | 180.0° |
| CAR | NAV | CAZ | CAJ | 96.1° | 6.4° |
| CAR | NAV | CAZ | CBF | 84.8° | 173.9° |
| NAV | CAR | H16 | H17 | 118.1° | 120.1° |
| NAV | CAR | CAP | H19 | 80.7° | 60.0° |
| NAV | CAR | CAP | H20 | 38.8° | 60.0° |
| NAV | CAZ | CAJ | CBF | 179.1° | 179.8° |
| NAV | CAZ | CAJ | CAI | 179.9° | 179.9° |
| NAV | CAZ | CBF | CBB | 1.5° | 0.2° |
| NAV | CAZ | CBF | CBE | 179.2° | 179.8° |
| NAV | CAZ | CAJ | H10 | 0.1° | 0.3° |
| CAZ | NAV | CAR | H16 | 40.3° | 60.0° |
| CAZ | NAV | CAR | H17 | 78.4° | 60.1° |
| CAZ | CAJ | CAI | H10 | 180.0° | 179.7° |
| CAZ | CAJ | CAI | CAY | 0.6° | 0.1° |
| CAJ | CAZ | CBF | CBB | 179.4° | 180.0° |
| CAJ | CAZ | CBF | CBE | 0.1° | 0.5° |
| CAZ | CAJ | CAI | H9 | 179.4° | 180.0° |
| CAJ | CAZ | NAV | H13 | 142.1° | 173.7° |
| CAI | CAJ | CAZ | CBF | 0.9° | 0.3° |
| CAJ | CAI | CAY | H9 | 180.0° | 179.9° |
| CAJ | CAI | CAY | CBE | 0.5° | 0.1° |
| CAJ | CAI | CAY | NAU | 179.6° | 179.7° |
| CAZ | CBF | CBB | OAB | 0.1° | 13.2° |
| CAZ | CBF | CBB | CBE | 179.3° | 179.5° |
| CAZ | CBF | CBE | CAY | 1.0° | 0.5° |
| CAZ | CBF | CBB | CBD | 178.8° | 166.7° |
| CAZ | CBF | CBE | CBA | 178.5° | 179.5° |
| CBF | CAZ | CAJ | H10 | 179.0° | 180.0° |
| CBF | CAZ | NAV | H13 | 37.0° | 6.1° |
| CAI | CAY | CBE | CBF | 1.3° | 0.3° |
| CAI | CAY | CBE | NAU | 179.1° | 179.7° |
| CAI | CAY | CBE | CBA | 178.7° | 179.7° |
| CAI | CAY | NAU | CAQ | 80.7° | 6.3° |
| CAI | CAY | NAU | H8 | 157.7° | 173.7° |
| CAY | CAI | CAJ | H10 | 179.3° | 179.7° |
| NAS | CAO | CAQ | H4 | 120.1° | 120.0° |
| NAS | CAO | CAQ | H5 | 120.2° | 120.0° |
| NAS | CAO | CAQ | NAU | 120.8° | 180.0° |
| CAO | NAS | H1 | H2 | 120.0° | 124.0° |
| NAS | CAO | H4 | H5 | 119.5° | 120.0° |
| NAS | CAO | CAQ | H6 | 0.1° | 60.0° |
| NAS | CAO | CAQ | H7 | 118.5° | 60.0° |
| OAB | CBB | CBF | CBD | 178.7° | 179.9° |
| OAB | CBB | CBF | CBE | 179.2° | 166.4° |
| OAB | CBB | CBD | CAX | 1.1° | 13.7° |
| OAB | CBB | CBD | CBC | 178.9° | 166.4° |
| CAO | CAQ | NAU | CAY | 39.6° | 180.0° |
| CAO | CAQ | NAU | H6 | 120.7° | 120.0° |
| CAO | CAQ | NAU | H7 | 120.7° | 120.0° |
| CAQ | CAO | NAS | H1 | 180.0° | 180.0° |
| CAQ | CAO | NAS | H2 | 60.0° | 56.1° |
| CAQ | CAO | H4 | H5 | 119.5° | 120.0° |
| CAO | CAQ | H6 | H7 | 117.9° | 120.0° |
| CAO | CAQ | NAU | H8 | 161.2° | 0.0° |
| CBB | CBF | CBE | CAY | 178.3° | 180.0° |
| CBB | CBF | CBE | CBA | 0.8° | 0.0° |
| CBF | CBB | CBD | CAX | 179.8° | 166.2° |
| CBF | CBB | CBD | CBC | 0.2° | 13.7° |
| CBF | CBE | CAY | CBA | 177.4° | 180.0° |
| CBF | CBE | CAY | NAU | 179.6° | 179.9° |
| CBE | CBF | CBB | CBD | 0.5° | 13.7° |
| CBF | CBE | CBA | CBC | 0.8° | 13.8° |
| CBF | CBE | CBA | OAA | 178.8° | 166.3° |
| CBE | CAY | NAU | CAQ | 100.2° | 173.3° |
| CAY | CBE | CBA | CBC | 178.1° | 166.2° |
| CAY | CBE | CBA | OAA | 1.5° | 13.7° |
| CBE | CAY | NAU | H8 | 21.5° | 6.6° |
| CBE | CAY | CAI | H9 | 179.4° | 180.0° |
| NAU | CAY | CBE | CBA | 2.2° | 0.1° |
| CAY | NAU | CAQ | H8 | 121.6° | 180.0° |
| CAY | NAU | CAQ | H6 | 160.3° | 60.0° |
| CAY | NAU | CAQ | H7 | 81.1° | 60.0° |
| NAU | CAY | CAI | H9 | 0.3° | 0.4° |
| CBB | CBD | CAX | OAF | 1.3° | 0.1° |
| CBB | CBD | CAX | CBC | 180.0° | 180.0° |
| CBB | CBD | CBC | CBA | 0.1° | 0.0° |
| CBB | CBD | CAX | CAH | 179.9° | 180.0° |
| CBB | CBD | CBC | CAW | 179.6° | 180.0° |
| CBE | CBA | CBC | CBD | 0.4° | 13.7° |
| CBE | CBA | CBC | OAA | 179.6° | 180.0° |
| CBE | CBA | CBC | CAW | 179.3° | 166.2° |
| NAU | CAQ | CAO | H4 | 119.0° | 60.0° |
| NAU | CAQ | CAO | H5 | 0.7° | 60.0° |
| NAU | CAQ | H6 | H7 | 117.9° | 120.0° |
| OAF | CAX | CBD | CAH | 178.8° | 179.9° |
| OAF | CAX | CBD | CBC | 178.7° | 180.0° |
| OAF | CAX | CAH | CAG | 178.6° | 180.0° |
| OAF | CAX | CAH | H18 | 1.4° | 0.0° |
| CAX | CBD | CBC | CBA | 179.8° | 180.0° |
| CAX | CBD | CBC | CAW | 0.4° | 0.0° |
| CBD | CAX | CAH | CAG | 0.2° | 0.0° |
| CBD | CAX | CAH | H18 | 179.8° | 180.0° |
| CBD | CAX | OAF | H24 | 0.7° | 90.0° |
| CBD | CBC | CBA | CAW | 179.7° | 180.0° |
| CBD | CBC | CBA | OAA | 179.1° | 166.3° |
| CBC | CBD | CAX | CAH | 0.1° | 0.0° |
| CBD | CBC | CAW | CAG | 0.9° | 0.0° |
| CBD | CBC | CAW | OAE | 179.1° | 180.0° |
| CBA | CBC | CAW | CAG | 179.4° | 180.0° |
| CBA | CBC | CAW | OAE | 1.1° | 0.0° |
| OAA | CBA | CBC | CAW | 1.1° | 13.8° |
| CAX | CAH | CAG | H18 | 180.0° | 180.0° |
| CAX | CAH | CAG | CAW | 0.7° | 0.0° |
| CAX | CAH | CAG | H15 | 179.4° | 180.0° |
| CAH | CAX | OAF | H24 | 179.5° | 90.1° |
| CBC | CAW | CAG | CAH | 1.0° | 0.0° |
| CBC | CAW | CAG | OAE | 178.2° | 180.0° |
| CBC | CAW | OAE | H14 | 0.6° | 90.0° |
| CBC | CAW | CAG | H15 | 179.0° | 180.0° |
| CAH | CAG | CAW | H15 | 180.0° | 180.0° |
| CAH | CAG | CAW | OAE | 179.2° | 180.0° |
| CAG | CAW | OAE | H14 | 178.8° | 90.0° |
| CAW | CAG | CAH | H18 | 179.4° | 180.0° |
| OAE | CAW | CAG | H15 | 0.8° | 0.0° |
| H1 | NAS | CAO | H4 | 59.8° | 60.0° |
| H1 | NAS | CAO | H5 | 59.8° | 60.0° |
| H2 | NAS | CAO | H4 | 60.2° | 64.0° |
| H2 | NAS | CAO | H5 | 179.8° | 176.0° |
| H4 | CAO | CAQ | H6 | 120.3° | 180.0° |
| H4 | CAO | CAQ | H7 | 1.6° | 60.0° |
| H5 | CAO | CAQ | H6 | 120.0° | 60.0° |
| H5 | CAO | CAQ | H7 | 121.3° | 180.0° |
| H6 | CAQ | NAU | H8 | 78.1° | 120.0° |
| H7 | CAQ | NAU | H8 | 40.5° | 119.9° |
| H9 | CAI | CAJ | H10 | 0.7° | 0.4° |
| H13 | NAV | CAR | H16 | 162.1° | 120.0° |
| H13 | NAV | CAR | H17 | 43.4° | 119.9° |
| H15 | CAG | CAH | H18 | 0.6° | 0.0° |
| H16 | CAR | CAP | H19 | 158.7° | NaN° |
| H16 | CAR | CAP | H20 | 81.8° | 60.0° |
| H17 | CAR | CAP | H19 | 39.9° | 60.0° |
| H17 | CAR | CAP | H20 | 159.4° | 180.0° |
| H19 | CAP | NAT | H21 | 59.7° | 60.1° |
| H19 | CAP | NAT | H22 | 60.2° | 176.1° |
| H20 | CAP | NAT | H21 | 59.8° | 60.0° |
| H20 | CAP | NAT | H22 | 179.8° | 63.9° |
