4KG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAO | CAN | doub | 1.22Å | 1.24Å | |
| CAJ | CAI | sing | 1.55Å | 1.49Å | |
| CAJ | CAK | sing | 1.55Å | 1.51Å | |
| CAL | CAK | sing | 1.53Å | 1.49Å | |
| CAL | NAM | sing | 1.47Å | 1.49Å | |
| CAI | CAG | sing | 1.55Å | 1.51Å | |
| CAN | NAM | sing | 1.35Å | 1.36Å | |
| CAN | CAU | sing | 1.47Å | 1.39Å | |
| CAK | OAH | sing | 1.44Å | 1.42Å | |
| CAV | CAU | doub | 1.40Å | 1.38Å | Aromatic |
| CAV | CAW | sing | 1.36Å | 1.37Å | Aromatic |
| NAM | CAP | sing | 1.36Å | 1.35Å | |
| CAU | CAS | sing | 1.41Å | 1.38Å | Aromatic |
| CAW | CAX | doub | 1.40Å | 1.37Å | Aromatic |
| OAH | CAG | sing | 1.44Å | 1.40Å | |
| CAG | CAF | sing | 1.51Å | 1.39Å | |
| CAP | NAQ | sing | 1.37Å | 1.30Å | |
| CAP | NAR | doub | 1.31Å | 1.33Å | |
| CAS | NAR | sing | 1.35Å | 1.34Å | |
| CAS | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.37Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAX | CAT | sing | 1.39Å | 1.37Å | Aromatic |
| CAX | CAY | sing | 1.48Å | 1.36Å | |
| CBD | CAY | doub | 1.39Å | 1.37Å | Aromatic |
| CBD | CBC | sing | 1.38Å | 1.37Å | Aromatic |
| CAY | CAZ | sing | 1.39Å | 1.37Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.37Å | Aromatic |
| CBC | CBB | doub | 1.38Å | 1.37Å | Aromatic |
| CAZ | CBA | doub | 1.38Å | 1.38Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CBB | CBA | sing | 1.38Å | 1.38Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| NAQ | H14 | sing | 0.97Å | 1.00Å | |
| NAQ | H15 | sing | 0.97Å | 1.00Å | |
| CAT | H16 | sing | 1.08Å | 1.08Å | |
| CAV | H17 | sing | 1.08Å | 1.08Å | |
| CAW | H18 | sing | 1.08Å | 1.08Å | |
| CAZ | H19 | sing | 1.08Å | 1.08Å | |
| CBA | H20 | sing | 1.08Å | 1.08Å | |
| CBB | H21 | sing | 1.08Å | 1.08Å | |
| CBC | H22 | sing | 1.08Å | 1.08Å | |
| CBD | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | CAN | NAM | 121.6° | 121.2° |
| OAO | CAN | CAU | 119.5° | 121.2° |
| CAI | CAJ | CAK | 101.2° | 104.2° |
| CAJ | CAI | CAG | 98.8° | 102.0° |
| CAJ | CAI | H7 | 112.1° | 110.9° |
| CAJ | CAI | H8 | 112.1° | 110.9° |
| CAI | CAJ | H9 | 111.5° | 110.5° |
| CAI | CAJ | H10 | 111.5° | 110.5° |
| CAJ | CAK | CAL | 105.8° | 109.9° |
| CAJ | CAK | OAH | 102.7° | 107.3° |
| CAK | CAJ | H9 | 111.5° | 110.5° |
| CAK | CAJ | H10 | 111.5° | 110.4° |
| CAJ | CAK | H11 | 110.9° | 109.8° |
| CAK | CAL | NAM | 119.4° | 109.5° |
| CAL | CAK | OAH | 113.4° | 109.9° |
| CAL | CAK | H11 | 111.2° | 110.0° |
| CAK | CAL | H12 | 106.9° | 109.5° |
| CAK | CAL | H13 | 107.0° | 109.5° |
| CAL | NAM | CAN | 116.4° | 119.7° |
| CAL | NAM | CAP | 124.1° | 119.7° |
| NAM | CAL | H12 | 107.0° | 109.5° |
| NAM | CAL | H13 | 106.9° | 109.4° |
| CAI | CAG | OAH | 101.2° | 103.7° |
| CAI | CAG | CAF | 112.8° | 110.6° |
| CAI | CAG | H6 | 108.2° | 110.6° |
| CAG | CAI | H7 | 112.1° | 110.9° |
| CAG | CAI | H8 | 112.1° | 110.9° |
| NAM | CAN | CAU | 118.9° | 117.6° |
| CAN | NAM | CAP | 119.4° | 120.6° |
| CAN | CAU | CAV | 120.2° | 121.7° |
| CAN | CAU | CAS | 120.0° | 118.1° |
| CAK | OAH | CAG | 92.0° | 107.0° |
| OAH | CAK | H11 | 112.3° | 109.9° |
| CAU | CAV | CAW | 120.0° | 119.8° |
| CAV | CAU | CAS | 119.8° | 120.2° |
| CAU | CAV | H17 | 120.0° | 120.1° |
| CAV | CAW | CAX | 120.0° | 120.6° |
| CAW | CAV | H17 | 120.0° | 120.1° |
| CAV | CAW | H18 | 120.0° | 119.7° |
| NAM | CAP | NAQ | 123.6° | 118.5° |
| NAM | CAP | NAR | 121.6° | 123.1° |
| CAU | CAS | NAR | 118.6° | 119.2° |
| CAU | CAS | CAT | 120.3° | 119.3° |
| CAW | CAX | CAT | 121.4° | 120.5° |
| CAW | CAX | CAY | 114.6° | 119.7° |
| CAX | CAW | H18 | 120.0° | 119.7° |
| OAH | CAG | CAF | 114.7° | 110.6° |
| OAH | CAG | H6 | 109.7° | 110.6° |
| CAG | CAF | CAA | 122.4° | 120.0° |
| CAG | CAF | CAE | 116.5° | 120.0° |
| CAF | CAG | H6 | 109.8° | 110.5° |
| NAQ | CAP | NAR | 114.8° | 118.4° |
| CAP | NAQ | H14 | 120.0° | 120.0° |
| CAP | NAQ | H15 | 120.0° | 120.0° |
| CAP | NAR | CAS | 121.4° | 121.5° |
| NAR | CAS | CAT | 121.1° | 121.5° |
| CAS | CAT | CAX | 118.6° | 119.5° |
| CAS | CAT | H16 | 120.7° | 120.3° |
| CAF | CAA | CAB | 118.1° | 120.0° |
| CAA | CAF | CAE | 121.1° | 120.0° |
| CAF | CAA | H1 | 120.9° | 120.0° |
| CAA | CAB | CAC | 120.7° | 120.0° |
| CAB | CAA | H1 | 121.0° | 120.0° |
| CAA | CAB | H2 | 119.7° | 120.0° |
| CAF | CAE | CAD | 120.8° | 120.0° |
| CAF | CAE | H5 | 119.6° | 120.0° |
| CAT | CAX | CAY | 123.9° | 119.8° |
| CAX | CAT | H16 | 120.7° | 120.2° |
| CAX | CAY | CBD | 115.7° | 120.1° |
| CAX | CAY | CAZ | 122.3° | 120.2° |
| CAY | CBD | CBC | 119.4° | 119.9° |
| CBD | CAY | CAZ | 122.0° | 119.7° |
| CAY | CBD | H23 | 120.3° | 120.1° |
| CBD | CBC | CBB | 119.8° | 120.1° |
| CBD | CBC | H22 | 120.1° | 120.0° |
| CBC | CBD | H23 | 120.3° | 120.1° |
| CAY | CAZ | CBA | 118.6° | 119.9° |
| CAY | CAZ | H19 | 120.7° | 120.0° |
| CAB | CAC | CAD | 120.8° | 120.0° |
| CAC | CAB | H2 | 119.6° | 120.0° |
| CAB | CAC | H3 | 119.6° | 119.9° |
| CAE | CAD | CAC | 118.5° | 120.0° |
| CAE | CAD | H4 | 120.7° | 120.0° |
| CAD | CAE | H5 | 119.6° | 120.0° |
| CBC | CBB | CBA | 120.6° | 120.3° |
| CBC | CBB | H21 | 119.7° | 119.8° |
| CBB | CBC | H22 | 120.1° | 119.9° |
| CAZ | CBA | CBB | 119.7° | 120.1° |
| CBA | CAZ | H19 | 120.7° | 120.1° |
| CAZ | CBA | H20 | 120.1° | 119.9° |
| CAD | CAC | H3 | 119.6° | 120.0° |
| CAC | CAD | H4 | 120.8° | 120.0° |
| CBB | CBA | H20 | 120.1° | 120.0° |
| CBA | CBB | H21 | 119.7° | 119.9° |
| H7 | CAI | H8 | 109.5° | 110.9° |
| H9 | CAJ | H10 | 109.5° | 110.6° |
| H12 | CAL | H13 | 109.5° | 109.5° |
| H14 | NAQ | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | CAN | NAM | CAL | 0.4° | 0.0° |
| OAO | CAN | NAM | CAU | 179.9° | 180.0° |
| OAO | CAN | CAU | CAV | 0.4° | 0.1° |
| OAO | CAN | NAM | CAP | 179.7° | 179.7° |
| OAO | CAN | CAU | CAS | 179.5° | 180.0° |
| CAI | CAJ | CAK | H9 | 118.6° | 118.7° |
| CAI | CAJ | CAK | H10 | 118.6° | 118.7° |
| CAI | CAJ | CAK | CAL | 150.2° | 121.4° |
| CAJ | CAI | CAG | H7 | 118.2° | 118.2° |
| CAJ | CAI | CAG | H8 | 118.2° | 118.2° |
| CAI | CAJ | CAK | OAH | 31.1° | 2.0° |
| CAJ | CAI | CAG | OAH | 45.1° | 37.0° |
| CAJ | CAI | CAG | CAF | 168.2° | 155.6° |
| CAJ | CAI | CAG | H6 | 70.1° | 81.6° |
| CAJ | CAI | H7 | H8 | 125.0° | 123.7° |
| CAI | CAJ | H9 | H10 | 123.8° | 122.7° |
| CAI | CAJ | CAK | H11 | 89.1° | 117.4° |
| CAJ | CAK | CAL | OAH | 111.8° | 117.8° |
| CAJ | CAK | CAL | H11 | 120.5° | 121.0° |
| CAJ | CAK | CAL | NAM | 178.6° | 180.0° |
| CAK | CAJ | CAI | CAG | 7.5° | 20.9° |
| CAJ | CAK | OAH | H11 | 119.2° | 119.3° |
| CAJ | CAK | OAH | CAG | 58.3° | 26.4° |
| CAK | CAJ | CAI | H7 | 125.7° | 97.3° |
| CAK | CAJ | CAI | H8 | 110.8° | 139.0° |
| CAK | CAJ | H9 | H10 | 123.9° | 122.6° |
| CAJ | CAK | CAL | H12 | 57.2° | 60.0° |
| CAJ | CAK | CAL | H13 | 60.0° | 60.0° |
| CAK | CAL | NAM | H12 | 121.4° | 120.0° |
| CAK | CAL | NAM | H13 | 121.4° | 120.0° |
| CAK | CAL | NAM | CAN | 167.3° | 89.7° |
| CAL | CAK | OAH | H11 | 127.1° | 121.2° |
| CAK | CAL | NAM | CAP | 13.4° | 90.0° |
| CAL | CAK | OAH | CAG | 172.0° | 145.8° |
| CAL | CAK | CAJ | H9 | 31.6° | 2.8° |
| CAL | CAK | CAJ | H10 | 91.2° | 119.9° |
| CAK | CAL | H12 | H13 | 115.5° | 120.0° |
| CAL | NAM | CAN | CAP | 179.4° | 179.7° |
| CAL | NAM | CAN | CAU | 179.5° | 180.0° |
| NAM | CAL | CAK | OAH | 66.8° | 62.2° |
| CAL | NAM | CAP | NAQ | 0.5° | 0.0° |
| CAL | NAM | CAP | NAR | 179.1° | 180.0° |
| NAM | CAL | CAK | H11 | 60.9° | 58.9° |
| NAM | CAL | H12 | H13 | 115.5° | 120.0° |
| CAI | CAG | OAH | CAK | 63.9° | 40.0° |
| CAI | CAG | OAH | CAF | 121.8° | 118.5° |
| CAI | CAG | OAH | H6 | 114.1° | 118.6° |
| CAI | CAG | CAF | H6 | 120.8° | 122.9° |
| CAI | CAG | CAF | CAA | 38.9° | 97.2° |
| CAI | CAG | CAF | CAE | 138.7° | 82.8° |
| CAG | CAI | H7 | H8 | 125.0° | 123.6° |
| CAG | CAI | CAJ | H9 | 126.1° | 139.5° |
| CAG | CAI | CAJ | H10 | 111.2° | 97.8° |
| NAM | CAN | CAU | CAV | 179.5° | 180.0° |
| NAM | CAN | CAU | CAS | 0.4° | 0.1° |
| CAN | NAM | CAP | NAQ | 179.8° | 179.7° |
| CAN | NAM | CAP | NAR | 0.2° | 0.3° |
| CAN | NAM | CAL | H12 | 45.9° | 150.3° |
| CAN | NAM | CAL | H13 | 71.3° | 30.3° |
| CAN | CAU | CAV | CAS | 179.2° | 179.9° |
| CAN | CAU | CAV | CAW | 180.0° | 180.0° |
| CAU | CAN | NAM | CAP | 0.1° | 0.3° |
| CAN | CAU | CAS | NAR | 0.3° | 0.2° |
| CAN | CAU | CAS | CAT | 179.5° | 180.0° |
| CAN | CAU | CAV | H17 | 0.0° | 0.1° |
| CAK | OAH | CAG | CAF | 174.3° | 158.5° |
| CAK | OAH | CAG | H6 | 50.2° | 78.6° |
| OAH | CAK | CAJ | H9 | 87.6° | 116.7° |
| OAH | CAK | CAJ | H10 | 149.7° | 120.7° |
| OAH | CAK | CAL | H12 | 54.6° | 57.8° |
| OAH | CAK | CAL | H13 | 171.8° | 177.8° |
| CAU | CAV | CAW | H17 | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 1.2° | 0.2° |
| CAV | CAU | CAS | NAR | 179.4° | 179.7° |
| CAV | CAU | CAS | CAT | 0.3° | 0.0° |
| CAU | CAV | CAW | H18 | 178.8° | 180.0° |
| CAW | CAV | CAU | CAS | 0.9° | 0.1° |
| CAV | CAW | CAX | H18 | 180.0° | 179.8° |
| CAV | CAW | CAX | CAT | 1.1° | 0.5° |
| CAV | CAW | CAX | CAY | 179.1° | 180.0° |
| NAM | CAP | NAQ | NAR | 179.6° | 179.9° |
| NAM | CAP | NAR | CAS | 0.3° | 0.0° |
| CAP | NAM | CAL | H12 | 134.8° | 30.0° |
| CAP | NAM | CAL | H13 | 108.0° | 150.0° |
| NAM | CAP | NAQ | H14 | 179.6° | 0.0° |
| NAM | CAP | NAQ | H15 | 0.4° | 180.0° |
| CAU | CAS | NAR | CAP | 0.1° | 0.2° |
| CAU | CAS | NAR | CAT | 179.7° | 179.7° |
| CAU | CAS | CAT | CAX | 0.2° | 0.2° |
| CAU | CAS | CAT | H16 | 179.9° | 179.7° |
| CAS | CAU | CAV | H17 | 179.1° | 179.9° |
| CAW | CAX | CAT | CAS | 0.5° | 0.5° |
| CAW | CAX | CAT | CAY | 177.8° | 179.5° |
| CAW | CAX | CAY | CBD | 28.6° | 179.7° |
| CAW | CAX | CAY | CAZ | 151.6° | 0.0° |
| CAW | CAX | CAT | H16 | 179.5° | 179.4° |
| CAX | CAW | CAV | H17 | 178.8° | 179.7° |
| OAH | CAG | CAF | H6 | 124.1° | 122.9° |
| OAH | CAG | CAF | CAA | 76.3° | 148.6° |
| OAH | CAG | CAF | CAE | 106.1° | 31.5° |
| OAH | CAG | CAI | H7 | 163.4° | 81.2° |
| OAH | CAG | CAI | H8 | 73.1° | 155.1° |
| CAG | OAH | CAK | H11 | 60.9° | 93.0° |
| CAG | CAF | CAA | CAE | 177.5° | 180.0° |
| CAG | CAF | CAA | CAB | 178.5° | 180.0° |
| CAG | CAF | CAE | CAD | 178.7° | 180.0° |
| CAG | CAF | CAA | H1 | 1.4° | 0.3° |
| CAG | CAF | CAE | H5 | 1.3° | 0.0° |
| CAF | CAG | CAI | H7 | 73.5° | 37.3° |
| CAF | CAG | CAI | H8 | 50.0° | 86.3° |
| NAQ | CAP | NAR | CAS | 180.0° | 180.0° |
| CAP | NAQ | H14 | H15 | 180.0° | 180.0° |
| CAP | NAR | CAS | CAT | 179.8° | 180.0° |
| NAR | CAP | NAQ | H14 | 0.0° | 180.0° |
| NAR | CAP | NAQ | H15 | 180.0° | 0.1° |
| NAR | CAS | CAT | CAX | 179.6° | 180.0° |
| NAR | CAS | CAT | H16 | 0.4° | 0.0° |
| CAS | CAT | CAX | H16 | 180.0° | 180.0° |
| CAS | CAT | CAX | CAY | 178.3° | 180.0° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAF | CAA | CAB | CAC | 0.7° | 0.0° |
| CAA | CAF | CAE | CAD | 1.0° | 0.1° |
| CAF | CAA | CAB | H2 | 179.3° | 180.0° |
| CAA | CAF | CAE | H5 | 179.0° | 180.0° |
| CAA | CAF | CAG | H6 | 159.6° | 25.7° |
| CAB | CAA | CAF | CAE | 1.0° | 0.0° |
| CAA | CAB | CAC | H2 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.3° | 0.1° |
| CAA | CAB | CAC | H3 | 179.7° | 179.9° |
| CAF | CAE | CAD | H5 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 0.6° | 0.0° |
| CAE | CAF | CAA | H1 | 178.9° | 179.6° |
| CAF | CAE | CAD | H4 | 179.4° | 179.9° |
| CAE | CAF | CAG | H6 | 18.0° | 154.3° |
| CAT | CAX | CAY | CBD | 149.4° | 0.2° |
| CAT | CAX | CAY | CAZ | 30.5° | 179.4° |
| CAT | CAX | CAW | H18 | 178.9° | 179.7° |
| CAX | CAY | CBD | CAZ | 179.8° | 179.7° |
| CAX | CAY | CBD | CBC | 180.0° | 179.7° |
| CAX | CAY | CAZ | CBA | 179.8° | 180.0° |
| CAY | CAX | CAT | H16 | 1.7° | 0.0° |
| CAY | CAX | CAW | H18 | 0.9° | 0.2° |
| CAX | CAY | CAZ | H19 | 0.2° | 0.1° |
| CAX | CAY | CBD | H23 | 0.0° | 0.0° |
| CAY | CBD | CBC | H23 | 180.0° | 179.8° |
| CAY | CBD | CBC | CBB | 0.4° | 0.5° |
| CBD | CAY | CAZ | CBA | 0.0° | 0.3° |
| CBD | CAY | CAZ | H19 | 180.0° | 179.8° |
| CAY | CBD | CBC | H22 | 179.6° | 179.7° |
| CBC | CBD | CAY | CAZ | 0.2° | 0.6° |
| CBD | CBC | CBB | H22 | 180.0° | 179.7° |
| CBD | CBC | CBB | CBA | 0.4° | 0.3° |
| CBD | CBC | CBB | H21 | 179.6° | 179.7° |
| CAY | CAZ | CBA | H19 | 180.0° | 179.9° |
| CAY | CAZ | CBA | CBB | 0.1° | 0.0° |
| CAY | CAZ | CBA | H20 | 180.0° | 180.0° |
| CAZ | CAY | CBD | H23 | 179.9° | 179.7° |
| CAB | CAC | CAD | CAE | 0.2° | 0.0° |
| CAB | CAC | CAD | H3 | 180.0° | 180.0° |
| CAC | CAB | CAA | H1 | 179.3° | 179.7° |
| CAB | CAC | CAD | H4 | 179.8° | 179.9° |
| CAE | CAD | CAC | H4 | 180.0° | 179.9° |
| CAE | CAD | CAC | H3 | 179.8° | 180.0° |
| CBC | CBB | CBA | CAZ | 0.1° | 0.0° |
| CBC | CBB | CBA | H21 | 180.0° | 180.0° |
| CBC | CBB | CBA | H20 | 179.8° | 180.0° |
| CBB | CBC | CBD | H23 | 179.6° | 179.7° |
| CAZ | CBA | CBB | H20 | 180.0° | 180.0° |
| CAZ | CBA | CBB | H21 | 179.9° | 180.0° |
| CAD | CAC | CAB | H2 | 179.7° | 180.0° |
| CAC | CAD | CAE | H5 | 179.4° | 180.0° |
| CBB | CBA | CAZ | H19 | 179.9° | 179.9° |
| CBA | CBB | CBC | H22 | 179.6° | 180.0° |
| H1 | CAA | CAB | H2 | 0.7° | 0.3° |
| H2 | CAB | CAC | H3 | 0.3° | 0.0° |
| H3 | CAC | CAD | H4 | 0.2° | 0.1° |
| H4 | CAD | CAE | H5 | 0.6° | 0.1° |
| H6 | CAG | CAI | H7 | 48.1° | 160.2° |
| H6 | CAG | CAI | H8 | 171.7° | 36.5° |
| H7 | CAI | CAJ | H9 | 115.6° | 21.3° |
| H7 | CAI | CAJ | H10 | 7.1° | 144.1° |
| H8 | CAI | CAJ | H9 | 7.9° | 102.4° |
| H8 | CAI | CAJ | H10 | 130.6° | 20.4° |
| H9 | CAJ | CAK | H11 | 152.3° | 123.9° |
| H10 | CAJ | CAK | H11 | 29.6° | 1.3° |
| H11 | CAK | CAL | H12 | 177.7° | 178.9° |
| H11 | CAK | CAL | H13 | 60.5° | 61.0° |
| H17 | CAV | CAW | H18 | 1.2° | 0.1° |
| H19 | CAZ | CBA | H20 | 0.0° | 0.1° |
| H20 | CBA | CBB | H21 | 0.1° | 0.0° |
| H21 | CBB | CBC | H22 | 0.3° | 0.0° |
| H22 | CBC | CBD | H23 | 0.3° | 0.0° |
