4KU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | SBA | doub | 1.42Å | 1.45Å | |
| NAS | CAI | sing | 1.46Å | 1.43Å | |
| NAS | CAU | sing | 1.40Å | 1.44Å | |
| CAI | SAG | sing | 1.81Å | 1.66Å | |
| CAO | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAY | sing | 1.38Å | 1.41Å | Aromatic |
| CAU | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| SBA | OAB | doub | 1.42Å | 1.46Å | |
| SBA | CAY | sing | 1.76Å | 1.78Å | |
| SBA | OAE | sing | 1.52Å | 1.45Å | |
| CAY | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAQ | sing | 1.51Å | 1.52Å | |
| CAQ | CAR | sing | 1.53Å | 1.49Å | |
| CAR | CAX | sing | 1.51Å | 1.49Å | |
| OAD | SBB | doub | 1.42Å | 1.45Å | |
| CAX | CAN | doub | 1.38Å | 1.38Å | Aromatic |
| CAX | CAZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| SBB | CAZ | sing | 1.76Å | 1.77Å | |
| SBB | OAF | doub | 1.42Å | 1.44Å | |
| SBB | OAC | sing | 1.52Å | 1.45Å | |
| CAZ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | NAT | sing | 1.40Å | 1.44Å | |
| NAT | CAJ | sing | 1.46Å | 1.46Å | |
| SAH | CAJ | sing | 1.81Å | 1.67Å | |
| CAO | H1 | sing | 1.08Å | 1.08Å | |
| NAS | H2 | sing | 0.97Å | 1.00Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| SAG | H5 | sing | 1.35Å | 1.30Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| NAT | H14 | sing | 0.97Å | 1.00Å | |
| CAJ | H15 | sing | 1.09Å | 1.10Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| SAH | H17 | sing | 1.34Å | 1.30Å | |
| CAP | H18 | sing | 1.08Å | 1.08Å | |
| OAE | H19 | sing | 0.97Å | 0.95Å | |
| OAC | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | SBA | OAB | 104.6° | 123.1° |
| OAA | SBA | CAY | 111.2° | 106.4° |
| OAA | SBA | OAE | 103.2° | 106.4° |
| CAI | NAS | CAU | 124.9° | 120.0° |
| NAS | CAI | SAG | 120.2° | 109.5° |
| CAI | NAS | H2 | 105.5° | 120.0° |
| NAS | CAI | H3 | 106.7° | 109.5° |
| NAS | CAI | H4 | 106.7° | 109.5° |
| NAS | CAU | CAO | 118.2° | 120.1° |
| NAS | CAU | CAK | 122.7° | 120.1° |
| CAU | NAS | H2 | 105.5° | 120.0° |
| SAG | CAI | H3 | 106.7° | 109.4° |
| SAG | CAI | H4 | 106.7° | 109.5° |
| CAI | SAG | H5 | 102.0° | 103.0° |
| CAU | CAO | CAY | 122.2° | 120.0° |
| CAO | CAU | CAK | 119.2° | 119.8° |
| CAU | CAO | H1 | 118.9° | 120.0° |
| CAO | CAY | SBA | 119.0° | 120.0° |
| CAO | CAY | CAW | 117.8° | 120.0° |
| CAY | CAO | H1 | 118.9° | 120.0° |
| CAU | CAK | CAM | 119.6° | 119.9° |
| CAU | CAK | H6 | 120.2° | 120.0° |
| OAB | SBA | CAY | 117.7° | 106.4° |
| OAB | SBA | OAE | 104.3° | 106.4° |
| CAY | SBA | OAE | 114.4° | 107.2° |
| SBA | CAY | CAW | 123.2° | 120.0° |
| SBA | OAE | H19 | 109.5° | 114.0° |
| CAY | CAW | CAM | 120.1° | 120.2° |
| CAY | CAW | CAQ | 121.1° | 119.9° |
| CAK | CAM | CAW | 121.1° | 120.1° |
| CAM | CAK | H6 | 120.2° | 120.1° |
| CAK | CAM | H7 | 119.5° | 119.9° |
| CAM | CAW | CAQ | 118.7° | 119.9° |
| CAW | CAM | H7 | 119.4° | 120.0° |
| CAW | CAQ | CAR | 100.0° | 109.5° |
| CAW | CAQ | H8 | 111.8° | 109.4° |
| CAW | CAQ | H9 | 111.8° | 109.5° |
| CAQ | CAR | CAX | 116.3° | 109.5° |
| CAR | CAQ | H8 | 111.8° | 109.5° |
| CAR | CAQ | H9 | 111.8° | 109.5° |
| CAQ | CAR | H10 | 107.7° | 109.5° |
| CAQ | CAR | H11 | 107.7° | 109.5° |
| CAR | CAX | CAN | 122.6° | 119.9° |
| CAR | CAX | CAZ | 115.6° | 119.9° |
| CAX | CAR | H10 | 107.7° | 109.5° |
| CAX | CAR | H11 | 107.7° | 109.4° |
| OAD | SBB | CAZ | 117.2° | 106.4° |
| OAD | SBB | OAF | 103.0° | 123.2° |
| OAD | SBB | OAC | 104.1° | 106.4° |
| CAN | CAX | CAZ | 121.8° | 120.2° |
| CAX | CAN | CAL | 117.8° | 120.1° |
| CAX | CAN | H12 | 121.1° | 119.9° |
| CAX | CAZ | SBB | 120.7° | 120.0° |
| CAX | CAZ | CAP | 118.8° | 120.1° |
| CAN | CAL | CAV | 121.9° | 120.0° |
| CAL | CAN | H12 | 121.1° | 120.0° |
| CAN | CAL | H13 | 119.0° | 120.0° |
| CAZ | SBB | OAF | 112.7° | 106.4° |
| CAZ | SBB | OAC | 113.5° | 107.2° |
| SBB | CAZ | CAP | 120.5° | 120.0° |
| OAF | SBB | OAC | 105.1° | 106.4° |
| SBB | OAC | H20 | 109.5° | 114.0° |
| CAZ | CAP | CAV | 120.6° | 119.9° |
| CAZ | CAP | H18 | 119.7° | 120.1° |
| CAL | CAV | CAP | 119.1° | 119.8° |
| CAL | CAV | NAT | 118.7° | 120.1° |
| CAV | CAL | H13 | 119.1° | 120.0° |
| CAP | CAV | NAT | 122.2° | 120.1° |
| CAV | CAP | H18 | 119.7° | 120.0° |
| CAV | NAT | CAJ | 124.0° | 120.0° |
| CAV | NAT | H14 | 105.7° | 119.9° |
| NAT | CAJ | SAH | 123.2° | 109.5° |
| CAJ | NAT | H14 | 105.7° | 120.0° |
| NAT | CAJ | H15 | 106.0° | 109.5° |
| NAT | CAJ | H16 | 105.9° | 109.5° |
| SAH | CAJ | H15 | 106.0° | 109.5° |
| SAH | CAJ | H16 | 106.0° | 109.4° |
| CAJ | SAH | H17 | 102.0° | 103.0° |
| H3 | CAI | H4 | 109.4° | 109.5° |
| H8 | CAQ | H9 | 109.5° | 109.4° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H15 | CAJ | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | SBA | CAY | CAO | 10.8° | 131.5° |
| OAA | SBA | OAB | CAY | 123.9° | 123.0° |
| OAA | SBA | OAB | OAE | 108.1° | 123.0° |
| OAA | SBA | CAY | OAE | 116.4° | 113.5° |
| OAA | SBA | CAY | CAW | 170.0° | 48.2° |
| OAA | SBA | OAE | H19 | 0.0° | 66.5° |
| CAI | NAS | CAU | H2 | 122.1° | 179.9° |
| NAS | CAI | SAG | H3 | 121.5° | 120.0° |
| NAS | CAI | SAG | H4 | 121.5° | 120.0° |
| CAI | NAS | CAU | CAO | 165.2° | 180.0° |
| CAI | NAS | CAU | CAK | 14.8° | 0.1° |
| NAS | CAI | H3 | H4 | 115.1° | 120.0° |
| NAS | CAI | SAG | H5 | 180.0° | 180.0° |
| CAU | NAS | CAI | SAG | 83.4° | 95.1° |
| NAS | CAU | CAO | CAK | 180.0° | 179.9° |
| NAS | CAU | CAO | CAY | 179.9° | 180.0° |
| NAS | CAU | CAK | CAM | 179.9° | 180.0° |
| NAS | CAU | CAO | H1 | 0.1° | 0.0° |
| CAU | NAS | CAI | H3 | 155.1° | 145.0° |
| CAU | NAS | CAI | H4 | 38.1° | 25.0° |
| NAS | CAU | CAK | H6 | 0.1° | 0.0° |
| SAG | CAI | NAS | H2 | 154.5° | 85.0° |
| SAG | CAI | H3 | H4 | 115.1° | 120.0° |
| CAU | CAO | CAY | H1 | 180.0° | 180.0° |
| CAU | CAO | CAY | SBA | 179.6° | 180.0° |
| CAU | CAO | CAY | CAW | 0.4° | 0.3° |
| CAO | CAU | CAK | CAM | 0.1° | 0.1° |
| CAO | CAU | NAS | H2 | 43.1° | 0.1° |
| CAO | CAU | CAK | H6 | 179.9° | 180.0° |
| CAY | CAO | CAU | CAK | 0.0° | 0.1° |
| CAO | CAY | SBA | OAB | 131.3° | 95.6° |
| CAO | CAY | SBA | CAW | 179.2° | 179.7° |
| CAO | CAY | SBA | OAE | 105.7° | 18.0° |
| CAO | CAY | CAW | CAM | 0.8° | 0.5° |
| CAO | CAY | CAW | CAQ | 179.6° | 179.7° |
| CAU | CAK | CAM | H6 | 180.0° | 179.9° |
| CAU | CAK | CAM | CAW | 0.3° | 0.2° |
| CAK | CAU | CAO | H1 | 180.0° | 180.0° |
| CAK | CAU | NAS | H2 | 136.8° | 180.0° |
| CAU | CAK | CAM | H7 | 179.6° | 180.0° |
| OAB | SBA | CAY | OAE | 123.0° | 113.5° |
| OAB | SBA | CAY | CAW | 49.5° | 84.7° |
| OAB | SBA | OAE | H19 | 109.1° | 66.5° |
| SBA | CAY | CAW | CAM | 180.0° | 179.7° |
| SBA | CAY | CAW | CAQ | 1.2° | 0.0° |
| SBA | CAY | CAO | H1 | 0.4° | 0.0° |
| CAY | SBA | OAE | H19 | 120.9° | 180.0° |
| OAE | SBA | CAY | CAW | 73.5° | 161.8° |
| CAY | CAW | CAM | CAK | 0.8° | 0.5° |
| CAY | CAW | CAM | CAQ | 178.8° | 179.7° |
| CAY | CAW | CAQ | CAR | 155.1° | 176.1° |
| CAW | CAY | CAO | H1 | 179.6° | 179.7° |
| CAY | CAW | CAM | H7 | 179.2° | 179.7° |
| CAY | CAW | CAQ | H8 | 86.4° | 63.9° |
| CAY | CAW | CAQ | H9 | 36.7° | 56.1° |
| CAK | CAM | CAW | H7 | 180.0° | 179.8° |
| CAK | CAM | CAW | CAQ | 179.6° | 179.7° |
| CAM | CAW | CAQ | CAR | 23.7° | 3.6° |
| CAW | CAM | CAK | H6 | 179.7° | 179.7° |
| CAM | CAW | CAQ | H8 | 94.8° | 116.4° |
| CAM | CAW | CAQ | H9 | 142.1° | 123.6° |
| CAW | CAQ | CAR | H8 | 118.4° | 120.0° |
| CAW | CAQ | CAR | H9 | 118.4° | 120.1° |
| CAW | CAQ | CAR | CAX | 166.6° | 177.6° |
| CAQ | CAW | CAM | H7 | 0.4° | 0.0° |
| CAW | CAQ | H8 | H9 | 124.4° | 120.0° |
| CAW | CAQ | CAR | H10 | 45.6° | 57.6° |
| CAW | CAQ | CAR | H11 | 72.4° | 62.4° |
| CAQ | CAR | CAX | H10 | 121.0° | 120.0° |
| CAQ | CAR | CAX | H11 | 121.0° | 120.0° |
| CAQ | CAR | CAX | CAN | 4.3° | 4.4° |
| CAQ | CAR | CAX | CAZ | 176.3° | 175.2° |
| CAR | CAQ | H8 | H9 | 124.4° | 120.0° |
| CAQ | CAR | H10 | H11 | 116.9° | 120.0° |
| CAR | CAX | CAN | CAZ | 179.4° | 179.6° |
| CAR | CAX | CAN | CAL | 179.7° | 180.0° |
| CAR | CAX | CAZ | SBB | 0.0° | 0.0° |
| CAR | CAX | CAZ | CAP | 179.9° | 179.8° |
| CAX | CAR | CAQ | H8 | 75.0° | 62.4° |
| CAX | CAR | CAQ | H9 | 48.2° | 57.6° |
| CAX | CAR | H10 | H11 | 116.9° | 120.0° |
| CAR | CAX | CAN | H12 | 0.3° | 0.1° |
| OAD | SBB | CAZ | CAX | 50.4° | 49.1° |
| OAD | SBB | CAZ | OAF | 119.2° | 133.0° |
| OAD | SBB | CAZ | OAC | 121.5° | 113.6° |
| OAD | SBB | OAF | OAC | 108.8° | 123.0° |
| OAD | SBB | CAZ | CAP | 129.8° | 130.7° |
| OAD | SBB | OAC | H20 | 0.0° | 66.5° |
| CAX | CAN | CAL | H12 | 180.0° | 179.9° |
| CAN | CAX | CAZ | SBB | 179.4° | 179.7° |
| CAN | CAX | CAZ | CAP | 0.7° | 0.6° |
| CAX | CAN | CAL | CAV | 0.4° | 0.1° |
| CAN | CAX | CAR | H10 | 116.7° | 124.4° |
| CAN | CAX | CAR | H11 | 125.3° | 115.5° |
| CAX | CAN | CAL | H13 | 179.6° | 179.9° |
| CAZ | CAX | CAN | CAL | 0.3° | 0.4° |
| CAX | CAZ | SBB | CAP | 179.8° | 179.7° |
| CAX | CAZ | SBB | OAF | 68.8° | 83.9° |
| CAX | CAZ | SBB | OAC | 171.9° | 162.6° |
| CAX | CAZ | CAP | CAV | 0.3° | 0.5° |
| CAZ | CAX | CAR | H10 | 62.7° | 55.2° |
| CAZ | CAX | CAR | H11 | 55.3° | 64.8° |
| CAZ | CAX | CAN | H12 | 179.7° | 179.7° |
| CAX | CAZ | CAP | H18 | 179.7° | 179.7° |
| CAN | CAL | CAV | H13 | 180.0° | 179.9° |
| CAN | CAL | CAV | CAP | 0.9° | 0.1° |
| CAN | CAL | CAV | NAT | 180.0° | 180.0° |
| CAZ | SBB | OAF | OAC | 124.1° | 114.0° |
| SBB | CAZ | CAP | CAV | 179.9° | 179.7° |
| SBB | CAZ | CAP | H18 | 0.1° | 0.1° |
| CAZ | SBB | OAC | H20 | 128.6° | 180.0° |
| OAF | SBB | CAZ | CAP | 111.0° | 96.4° |
| OAF | SBB | OAC | H20 | 107.9° | 66.5° |
| OAC | SBB | CAZ | CAP | 8.3° | 17.1° |
| CAZ | CAP | CAV | CAL | 0.5° | 0.3° |
| CAZ | CAP | CAV | H18 | 180.0° | 179.8° |
| CAZ | CAP | CAV | NAT | 179.6° | 179.8° |
| CAL | CAV | CAP | NAT | 179.1° | 180.0° |
| CAL | CAV | NAT | CAJ | 159.8° | 0.1° |
| CAV | CAL | CAN | H12 | 179.5° | 180.0° |
| CAL | CAV | NAT | H14 | 37.8° | 180.0° |
| CAL | CAV | CAP | H18 | 179.5° | 179.9° |
| CAP | CAV | NAT | CAJ | 21.1° | 180.0° |
| CAP | CAV | CAL | H13 | 179.2° | 180.0° |
| CAP | CAV | NAT | H14 | 143.1° | 0.0° |
| CAV | NAT | CAJ | H14 | 122.0° | 179.9° |
| CAV | NAT | CAJ | SAH | 51.6° | 94.9° |
| NAT | CAV | CAL | H13 | 0.0° | 0.0° |
| CAV | NAT | CAJ | H15 | 70.3° | 145.0° |
| CAV | NAT | CAJ | H16 | 173.5° | 25.0° |
| NAT | CAV | CAP | H18 | 0.4° | 0.0° |
| NAT | CAJ | SAH | H15 | 121.9° | 120.0° |
| NAT | CAJ | SAH | H16 | 121.9° | 120.0° |
| NAT | CAJ | H15 | H16 | 113.8° | 120.0° |
| NAT | CAJ | SAH | H17 | 180.0° | 180.0° |
| SAH | CAJ | NAT | H14 | 173.6° | 85.0° |
| SAH | CAJ | H15 | H16 | 113.8° | 119.9° |
| H2 | NAS | CAI | H3 | 33.0° | 34.9° |
| H2 | NAS | CAI | H4 | 83.9° | 155.0° |
| H3 | CAI | SAG | H5 | 58.5° | 60.0° |
| H4 | CAI | SAG | H5 | 58.5° | 60.0° |
| H6 | CAK | CAM | H7 | 0.3° | 0.0° |
| H8 | CAQ | CAR | H10 | 164.0° | 177.6° |
| H8 | CAQ | CAR | H11 | 46.0° | 57.6° |
| H9 | CAQ | CAR | H10 | 72.8° | 62.4° |
| H9 | CAQ | CAR | H11 | 169.2° | 177.5° |
| H12 | CAN | CAL | H13 | 0.4° | 0.0° |
| H14 | NAT | CAJ | H15 | 51.7° | 35.0° |
| H14 | NAT | CAJ | H16 | 64.5° | 155.1° |
| H15 | CAJ | SAH | H17 | 58.1° | 60.0° |
| H16 | CAJ | SAH | H17 | 58.1° | 60.0° |
