5E3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAZ | OAY | sing | 1.43Å | 1.44Å | |
| CAS | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.39Å | 1.42Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| OAY | CAR | sing | 1.36Å | 1.41Å | |
| CAR | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | OAM | sing | 1.43Å | 1.42Å | |
| CAQ | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | SAN | sing | 1.76Å | 1.78Å | |
| OAM | CAB | sing | 1.36Å | 1.39Å | |
| OAP | SAN | doub | 1.42Å | 1.49Å | |
| CAB | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAB | CAA | sing | 1.40Å | 1.40Å | Aromatic |
| SAN | NAL | sing | 1.66Å | 1.70Å | |
| SAN | OAO | doub | 1.42Å | 1.49Å | |
| CAC | CAD | sing | 1.39Å | 1.33Å | Aromatic |
| NAL | CAA | sing | 1.40Å | 1.39Å | |
| CAA | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | OAG | sing | 1.35Å | 1.38Å | Aromatic |
| CAD | CAE | doub | 1.40Å | 1.36Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.38Å | Aromatic |
| OAG | NAH | sing | 1.41Å | 1.45Å | Aromatic |
| CAE | CAI | sing | 1.46Å | 1.34Å | Aromatic |
| NAH | CAI | doub | 1.30Å | 1.34Å | Aromatic |
| CAI | CAJ | sing | 1.51Å | 1.49Å | |
| CAJ | CAK | sing | 1.53Å | 1.55Å | |
| CAX | H1 | sing | 1.09Å | 1.10Å | |
| CAX | H2 | sing | 1.09Å | 1.10Å | |
| CAX | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| NAL | H11 | sing | 0.97Å | 1.00Å | |
| CAV | H12 | sing | 1.08Å | 1.08Å | |
| CAU | H13 | sing | 1.08Å | 1.08Å | |
| CAT | H14 | sing | 1.08Å | 1.08Å | |
| CAS | H15 | sing | 1.08Å | 1.08Å | |
| CAZ | H16 | sing | 1.09Å | 1.10Å | |
| CAZ | H17 | sing | 1.09Å | 1.10Å | |
| CAZ | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | OAY | CAR | 121.9° | 117.0° |
| OAY | CAZ | H16 | 109.5° | 109.5° |
| OAY | CAZ | H17 | 109.4° | 109.4° |
| OAY | CAZ | H18 | 109.5° | 109.5° |
| CAT | CAS | CAR | 121.0° | 120.0° |
| CAS | CAT | CAU | 118.5° | 120.0° |
| CAS | CAT | H14 | 120.8° | 119.9° |
| CAT | CAS | H15 | 119.5° | 120.0° |
| CAS | CAR | OAY | 126.4° | 120.1° |
| CAS | CAR | CAQ | 118.6° | 119.8° |
| CAR | CAS | H15 | 119.5° | 120.0° |
| CAT | CAU | CAV | 121.3° | 120.1° |
| CAT | CAU | H13 | 119.4° | 119.9° |
| CAU | CAT | H14 | 120.8° | 120.0° |
| OAY | CAR | CAQ | 114.9° | 120.1° |
| CAR | CAQ | CAV | 120.2° | 120.0° |
| CAR | CAQ | SAN | 121.3° | 120.0° |
| CAU | CAV | CAQ | 120.2° | 120.1° |
| CAU | CAV | H12 | 119.9° | 120.0° |
| CAV | CAU | H13 | 119.3° | 119.9° |
| CAX | OAM | CAB | 113.9° | 117.0° |
| OAM | CAX | H1 | 109.5° | 109.4° |
| OAM | CAX | H2 | 109.4° | 109.4° |
| OAM | CAX | H3 | 109.4° | 109.5° |
| CAV | CAQ | SAN | 118.4° | 120.0° |
| CAQ | CAV | H12 | 119.9° | 120.0° |
| CAQ | SAN | OAP | 107.8° | 106.4° |
| CAQ | SAN | NAL | 104.7° | 107.2° |
| CAQ | SAN | OAO | 111.7° | 106.4° |
| OAM | CAB | CAC | 123.7° | 119.8° |
| OAM | CAB | CAA | 114.0° | 119.8° |
| OAP | SAN | NAL | 113.4° | 106.4° |
| OAP | SAN | OAO | 108.2° | 123.2° |
| CAC | CAB | CAA | 122.2° | 120.4° |
| CAB | CAC | CAD | 119.1° | 120.0° |
| CAB | CAC | H4 | 120.4° | 120.0° |
| CAB | CAA | NAL | 114.5° | 119.9° |
| CAB | CAA | CAF | 117.4° | 120.2° |
| NAL | SAN | OAO | 111.0° | 106.4° |
| SAN | NAL | CAA | 119.7° | 120.0° |
| SAN | NAL | H11 | 106.9° | 120.0° |
| CAC | CAD | OAG | 128.2° | 133.2° |
| CAC | CAD | CAE | 120.2° | 119.7° |
| CAD | CAC | H4 | 120.4° | 120.0° |
| NAL | CAA | CAF | 128.1° | 120.0° |
| CAA | NAL | H11 | 106.8° | 120.0° |
| CAA | CAF | CAE | 118.5° | 119.7° |
| CAA | CAF | H10 | 120.7° | 120.1° |
| OAG | CAD | CAE | 111.4° | 107.1° |
| CAD | OAG | NAH | 103.8° | 109.3° |
| CAD | CAE | CAF | 122.4° | 120.0° |
| CAD | CAE | CAI | 105.6° | 106.5° |
| CAF | CAE | CAI | 131.9° | 133.5° |
| CAE | CAF | H10 | 120.7° | 120.2° |
| OAG | NAH | CAI | 106.1° | 109.8° |
| CAE | CAI | NAH | 112.9° | 107.4° |
| CAE | CAI | CAJ | 125.9° | 126.3° |
| NAH | CAI | CAJ | 121.2° | 126.3° |
| CAI | CAJ | CAK | 106.3° | 109.4° |
| CAI | CAJ | H5 | 110.3° | 109.5° |
| CAI | CAJ | H6 | 110.3° | 109.4° |
| CAK | CAJ | H5 | 110.2° | 109.5° |
| CAK | CAJ | H6 | 110.2° | 109.5° |
| CAJ | CAK | H7 | 109.5° | 109.5° |
| CAJ | CAK | H8 | 109.5° | 109.5° |
| CAJ | CAK | H9 | 109.5° | 109.5° |
| H1 | CAX | H2 | 109.5° | 109.5° |
| H1 | CAX | H3 | 109.5° | 109.5° |
| H2 | CAX | H3 | 109.5° | 109.5° |
| H5 | CAJ | H6 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.4° |
| H7 | CAK | H9 | 109.5° | 109.5° |
| H8 | CAK | H9 | 109.5° | 109.4° |
| H16 | CAZ | H17 | 109.5° | 109.5° |
| H16 | CAZ | H18 | 109.5° | 109.5° |
| H17 | CAZ | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | OAY | CAR | CAS | 3.6° | 0.0° |
| CAZ | OAY | CAR | CAQ | 179.0° | 179.5° |
| OAY | CAZ | H16 | H17 | 120.0° | 120.0° |
| OAY | CAZ | H16 | H18 | 120.0° | 120.0° |
| OAY | CAZ | H17 | H18 | 120.0° | 120.0° |
| CAT | CAS | CAR | H15 | 180.0° | 179.8° |
| CAS | CAT | CAU | H14 | 180.0° | 180.0° |
| CAT | CAS | CAR | OAY | 175.9° | 180.0° |
| CAT | CAS | CAR | CAQ | 1.4° | 0.5° |
| CAS | CAT | CAU | CAV | 4.0° | 0.0° |
| CAS | CAT | CAU | H13 | 176.0° | 180.0° |
| CAR | CAS | CAT | CAU | 1.1° | 0.3° |
| CAS | CAR | OAY | CAQ | 177.4° | 179.5° |
| CAS | CAR | CAQ | CAV | 1.0° | 0.6° |
| CAS | CAR | CAQ | SAN | 178.7° | 179.8° |
| CAR | CAS | CAT | H14 | 179.0° | 179.7° |
| CAT | CAU | CAV | H13 | 180.0° | 180.0° |
| CAT | CAU | CAV | CAQ | 4.5° | 0.1° |
| CAT | CAU | CAV | H12 | 175.5° | 180.0° |
| CAU | CAT | CAS | H15 | 178.9° | 180.0° |
| OAY | CAR | CAQ | CAV | 176.6° | 180.0° |
| OAY | CAR | CAQ | SAN | 3.7° | 0.3° |
| OAY | CAR | CAS | H15 | 4.1° | 0.2° |
| CAR | OAY | CAZ | H16 | 180.0° | 180.0° |
| CAR | OAY | CAZ | H17 | 60.0° | 60.0° |
| CAR | OAY | CAZ | H18 | 60.0° | 60.0° |
| CAR | CAQ | CAV | CAU | 1.9° | 0.3° |
| CAR | CAQ | CAV | SAN | 179.7° | 179.7° |
| CAR | CAQ | SAN | OAP | 64.6° | 48.7° |
| CAR | CAQ | SAN | NAL | 56.4° | 64.7° |
| CAR | CAQ | SAN | OAO | 176.7° | 178.3° |
| CAR | CAQ | CAV | H12 | 178.1° | 179.8° |
| CAQ | CAR | CAS | H15 | 178.6° | 179.7° |
| CAU | CAV | CAQ | H12 | 180.0° | 179.9° |
| CAU | CAV | CAQ | SAN | 178.4° | 180.0° |
| CAV | CAU | CAT | H14 | 176.0° | 179.9° |
| CAX | OAM | CAB | CAC | 32.2° | 0.0° |
| CAX | OAM | CAB | CAA | 151.0° | 179.7° |
| OAM | CAX | H1 | H2 | 120.0° | 119.9° |
| OAM | CAX | H1 | H3 | 120.0° | 120.0° |
| OAM | CAX | H2 | H3 | 120.0° | 120.0° |
| CAV | CAQ | SAN | OAP | 115.7° | 130.9° |
| CAV | CAQ | SAN | NAL | 123.3° | 115.6° |
| CAV | CAQ | SAN | OAO | 3.1° | 2.0° |
| CAQ | CAV | CAU | H13 | 175.5° | 180.0° |
| CAQ | SAN | OAP | NAL | 115.4° | 114.0° |
| CAQ | SAN | OAP | OAO | 120.9° | 123.0° |
| CAQ | SAN | NAL | OAO | 120.7° | 113.6° |
| CAQ | SAN | NAL | CAA | 64.9° | 60.3° |
| CAQ | SAN | NAL | H11 | 173.6° | 119.8° |
| SAN | CAQ | CAV | H12 | 1.6° | 0.1° |
| OAM | CAB | CAC | CAA | 176.6° | 179.7° |
| OAM | CAB | CAC | CAD | 176.3° | 180.0° |
| OAM | CAB | CAA | NAL | 0.3° | 0.0° |
| OAM | CAB | CAA | CAF | 179.3° | 179.8° |
| CAB | OAM | CAX | H1 | 180.0° | 60.0° |
| CAB | OAM | CAX | H2 | 60.0° | 60.0° |
| CAB | OAM | CAX | H3 | 60.0° | 180.0° |
| OAM | CAB | CAC | H4 | 3.6° | 0.1° |
| OAP | SAN | NAL | OAO | 122.1° | 133.0° |
| OAP | SAN | NAL | CAA | 177.9° | 173.8° |
| OAP | SAN | NAL | H11 | 56.5° | 6.3° |
| CAB | CAC | CAD | H4 | 180.0° | 179.9° |
| CAC | CAB | CAA | NAL | 177.2° | 179.7° |
| CAC | CAB | CAA | CAF | 2.4° | 0.5° |
| CAB | CAC | CAD | OAG | 177.7° | 180.0° |
| CAB | CAC | CAD | CAE | 3.9° | 0.0° |
| CAB | CAA | NAL | SAN | 135.3° | 144.3° |
| CAA | CAB | CAC | CAD | 0.2° | 0.3° |
| CAB | CAA | NAL | CAF | 179.5° | 179.7° |
| CAB | CAA | CAF | CAE | 1.3° | 0.5° |
| CAA | CAB | CAC | H4 | 179.8° | 179.8° |
| CAB | CAA | CAF | H10 | 178.7° | 179.7° |
| CAB | CAA | NAL | H11 | 103.3° | 35.7° |
| SAN | NAL | CAA | H11 | 121.4° | 179.9° |
| SAN | NAL | CAA | CAF | 45.3° | 35.4° |
| OAO | SAN | NAL | CAA | 55.7° | 53.3° |
| OAO | SAN | NAL | H11 | 65.7° | 126.7° |
| CAC | CAD | OAG | CAE | 174.3° | 180.0° |
| CAC | CAD | CAE | CAF | 5.0° | 0.0° |
| CAC | CAD | OAG | NAH | 176.8° | 180.0° |
| CAC | CAD | CAE | CAI | 175.7° | 180.0° |
| NAL | CAA | CAF | CAE | 178.1° | 179.7° |
| NAL | CAA | CAF | H10 | 1.9° | 0.0° |
| CAA | CAF | CAE | CAD | 2.3° | 0.2° |
| CAA | CAF | CAE | H10 | 180.0° | 179.8° |
| CAA | CAF | CAE | CAI | 178.6° | 179.7° |
| CAF | CAA | NAL | H11 | 76.2° | 144.5° |
| OAG | CAD | CAE | CAF | 179.8° | 180.0° |
| OAG | CAD | CAE | CAI | 0.9° | 0.0° |
| CAD | OAG | NAH | CAI | 3.2° | 0.0° |
| OAG | CAD | CAC | H4 | 2.3° | 0.1° |
| CAD | CAE | CAF | CAI | 179.1° | 180.0° |
| CAE | CAD | OAG | NAH | 2.5° | 0.0° |
| CAD | CAE | CAI | NAH | 1.4° | 0.0° |
| CAD | CAE | CAI | CAJ | 178.3° | 180.0° |
| CAE | CAD | CAC | H4 | 176.1° | 180.0° |
| CAD | CAE | CAF | H10 | 177.7° | 180.0° |
| CAF | CAE | CAI | NAH | 177.8° | 180.0° |
| CAF | CAE | CAI | CAJ | 0.9° | 0.1° |
| OAG | NAH | CAI | CAE | 2.9° | 0.0° |
| OAG | NAH | CAI | CAJ | 180.0° | 180.0° |
| CAE | CAI | NAH | CAJ | 177.1° | 180.0° |
| CAE | CAI | CAJ | CAK | 175.6° | 90.1° |
| CAE | CAI | CAJ | H5 | 56.1° | 29.9° |
| CAE | CAI | CAJ | H6 | 64.9° | 149.9° |
| CAI | CAE | CAF | H10 | 1.4° | 0.0° |
| NAH | CAI | CAJ | CAK | 7.7° | 90.0° |
| NAH | CAI | CAJ | H5 | 127.2° | 150.0° |
| NAH | CAI | CAJ | H6 | 111.8° | 30.0° |
| CAI | CAJ | CAK | H5 | 119.5° | 120.0° |
| CAI | CAJ | CAK | H6 | 119.5° | 120.0° |
| CAI | CAJ | H5 | H6 | 121.5° | 120.0° |
| CAI | CAJ | CAK | H7 | 180.0° | 60.1° |
| CAI | CAJ | CAK | H8 | 60.0° | 180.0° |
| CAI | CAJ | CAK | H9 | 60.0° | 60.0° |
| CAK | CAJ | H5 | H6 | 121.4° | 120.1° |
| CAJ | CAK | H7 | H8 | 120.0° | 120.0° |
| CAJ | CAK | H7 | H9 | 120.0° | 120.1° |
| CAJ | CAK | H8 | H9 | 120.0° | 120.0° |
| H1 | CAX | H2 | H3 | 120.0° | 120.1° |
| H5 | CAJ | CAK | H7 | 60.5° | 59.9° |
| H5 | CAJ | CAK | H8 | 179.5° | 60.0° |
| H5 | CAJ | CAK | H9 | 59.5° | 180.0° |
| H6 | CAJ | CAK | H7 | 60.5° | 180.0° |
| H6 | CAJ | CAK | H8 | 59.5° | 60.0° |
| H6 | CAJ | CAK | H9 | 179.5° | 59.9° |
| H7 | CAK | H8 | H9 | 120.0° | 120.0° |
| H12 | CAV | CAU | H13 | 4.5° | 0.0° |
| H13 | CAU | CAT | H14 | 4.0° | 0.0° |
| H14 | CAT | CAS | H15 | 1.1° | 0.1° |
| H16 | CAZ | H17 | H18 | 120.0° | 120.0° |
