E3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CBC | sing | 1.34Å | 1.36Å | Aromatic |
| OAU | NAQ | sing | 1.21Å | 1.40Å | Aromatic |
| CAD | CBC | sing | 1.51Å | 1.53Å | |
| CBC | CBG | doub | 1.37Å | 1.35Å | Aromatic |
| NAQ | CAZ | doub | 1.30Å | 1.33Å | Aromatic |
| CAA | CAP | sing | 1.53Å | 1.52Å | |
| CAP | OAS | sing | 1.43Å | 1.43Å | |
| CAZ | CBG | sing | 1.42Å | 1.36Å | Aromatic |
| CAZ | CAC | sing | 1.51Å | 1.53Å | |
| CBG | CBB | sing | 1.49Å | 1.37Å | |
| OAS | CBE | sing | 1.36Å | 1.36Å | |
| CBB | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CBB | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CBA | sing | 1.39Å | 1.40Å | Aromatic |
| CBE | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CBE | CBF | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CBA | CBF | sing | 1.48Å | 1.40Å | |
| CBA | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CBF | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAY | doub | 1.40Å | 1.40Å | Aromatic |
| CAX | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAX | NAR | sing | 1.40Å | 1.35Å | |
| CAO | CAY | sing | 1.40Å | 1.40Å | Aromatic |
| CAY | CAV | sing | 1.47Å | 1.40Å | |
| NAR | CAW | sing | 1.35Å | 1.37Å | |
| OAF | CAW | doub | 1.22Å | 1.24Å | |
| CAW | CBD | sing | 1.47Å | 1.34Å | |
| CAV | OAE | doub | 1.21Å | 1.23Å | |
| CAV | CAB | sing | 1.51Å | 1.55Å | |
| CBD | CAI | doub | 1.37Å | 1.33Å | Aromatic |
| CBD | OAT | sing | 1.35Å | 1.34Å | Aromatic |
| CAI | CAG | sing | 1.40Å | 1.34Å | Aromatic |
| OAT | CAH | sing | 1.34Å | 1.40Å | Aromatic |
| CAG | CAH | doub | 1.35Å | 1.34Å | 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 | |
| CAD | H10 | sing | 1.09Å | 1.10Å | |
| CAD | H11 | sing | 1.09Å | 1.10Å | |
| CAD | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H13 | sing | 1.08Å | 1.08Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAL | H18 | sing | 1.08Å | 1.08Å | |
| CAM | H19 | sing | 1.08Å | 1.08Å | |
| CAN | H20 | sing | 1.08Å | 1.08Å | |
| CAO | H21 | sing | 1.08Å | 1.08Å | |
| CAP | H22 | sing | 1.09Å | 1.10Å | |
| CAP | H23 | sing | 1.09Å | 1.10Å | |
| NAR | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBC | OAU | NAQ | 106.0° | 111.8° |
| OAU | CBC | CAD | 121.0° | 126.9° |
| OAU | CBC | CBG | 110.2° | 106.2° |
| OAU | NAQ | CAZ | 106.9° | 112.0° |
| CAD | CBC | CBG | 128.8° | 126.9° |
| CBC | CAD | H10 | 109.5° | 109.5° |
| CBC | CAD | H11 | 109.5° | 109.4° |
| CBC | CAD | H12 | 109.5° | 109.4° |
| CBC | CBG | CAZ | 105.9° | 103.7° |
| CBC | CBG | CBB | 126.6° | 128.2° |
| NAQ | CAZ | CBG | 111.0° | 106.2° |
| NAQ | CAZ | CAC | 120.2° | 126.9° |
| CAA | CAP | OAS | 107.9° | 109.5° |
| CAP | CAA | H1 | 109.5° | 109.5° |
| CAP | CAA | H2 | 109.5° | 109.5° |
| CAP | CAA | H3 | 109.5° | 109.5° |
| CAA | CAP | H22 | 109.9° | 109.5° |
| CAA | CAP | H23 | 109.9° | 109.5° |
| CAP | OAS | CBE | 111.7° | 117.0° |
| OAS | CAP | H22 | 109.8° | 109.4° |
| OAS | CAP | H23 | 109.9° | 109.5° |
| CBG | CAZ | CAC | 128.9° | 126.9° |
| CAZ | CBG | CBB | 127.5° | 128.1° |
| CAZ | CAC | H7 | 109.5° | 109.5° |
| CAZ | CAC | H8 | 109.5° | 109.5° |
| CAZ | CAC | H9 | 109.4° | 109.4° |
| CBG | CBB | CAN | 123.0° | 120.0° |
| CBG | CBB | CAM | 121.1° | 120.0° |
| OAS | CBE | CAK | 123.1° | 120.0° |
| OAS | CBE | CBF | 115.9° | 120.0° |
| CAN | CBB | CAM | 115.9° | 120.0° |
| CBB | CAN | CBA | 122.2° | 119.9° |
| CBB | CAN | H20 | 118.9° | 120.1° |
| CBB | CAM | CAX | 123.4° | 120.0° |
| CBB | CAM | H19 | 118.3° | 120.0° |
| CAN | CBA | CBF | 118.1° | 120.0° |
| CAN | CBA | CAL | 120.2° | 119.9° |
| CBA | CAN | H20 | 118.9° | 120.0° |
| CAK | CBE | CBF | 121.0° | 120.1° |
| CBE | CAK | CAJ | 119.5° | 120.3° |
| CBE | CAK | H17 | 120.3° | 119.8° |
| CBE | CBF | CBA | 119.3° | 120.1° |
| CBE | CBF | CAO | 119.4° | 119.9° |
| CAK | CAJ | CAY | 120.4° | 120.1° |
| CAK | CAJ | H16 | 119.8° | 119.9° |
| CAJ | CAK | H17 | 120.3° | 119.9° |
| CAM | CAX | CAL | 119.2° | 120.1° |
| CAM | CAX | NAR | 116.5° | 119.9° |
| CAX | CAM | H19 | 118.3° | 120.0° |
| CBF | CBA | CAL | 121.6° | 120.0° |
| CBA | CBF | CAO | 121.3° | 120.0° |
| CBA | CAL | CAX | 119.1° | 120.1° |
| CBA | CAL | H18 | 120.5° | 120.0° |
| CBF | CAO | CAY | 120.0° | 119.8° |
| CBF | CAO | H21 | 120.0° | 120.2° |
| CAJ | CAY | CAO | 119.7° | 119.9° |
| CAJ | CAY | CAV | 117.6° | 120.1° |
| CAY | CAJ | H16 | 119.8° | 120.0° |
| CAL | CAX | NAR | 124.3° | 119.9° |
| CAX | CAL | H18 | 120.5° | 120.0° |
| CAX | NAR | CAW | 121.7° | 120.0° |
| CAX | NAR | H24 | 119.2° | 120.0° |
| CAO | CAY | CAV | 122.7° | 120.1° |
| CAY | CAO | H21 | 120.0° | 120.1° |
| CAY | CAV | OAE | 120.4° | 120.0° |
| CAY | CAV | CAB | 119.1° | 120.0° |
| NAR | CAW | OAF | 126.0° | 120.0° |
| NAR | CAW | CBD | 115.1° | 120.0° |
| CAW | NAR | H24 | 119.1° | 120.0° |
| OAF | CAW | CBD | 118.9° | 120.0° |
| CAW | CBD | CAI | 126.2° | 126.0° |
| CAW | CBD | OAT | 123.9° | 126.0° |
| OAE | CAV | CAB | 120.4° | 119.9° |
| CAV | CAB | H4 | 109.5° | 109.5° |
| CAV | CAB | H5 | 109.5° | 109.5° |
| CAV | CAB | H6 | 109.5° | 109.5° |
| CAI | CBD | OAT | 109.9° | 108.0° |
| CBD | CAI | CAG | 108.4° | 106.7° |
| CBD | CAI | H15 | 125.8° | 126.6° |
| CBD | OAT | CAH | 105.6° | 109.4° |
| CAI | CAG | CAH | 108.9° | 107.1° |
| CAI | CAG | H13 | 125.5° | 126.4° |
| CAG | CAI | H15 | 125.8° | 126.7° |
| OAT | CAH | CAG | 107.3° | 108.8° |
| OAT | CAH | H14 | 126.4° | 125.6° |
| CAH | CAG | H13 | 125.6° | 126.4° |
| CAG | CAH | H14 | 126.4° | 125.6° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.4° |
| H7 | CAC | H8 | 109.4° | 109.5° |
| H7 | CAC | H9 | 109.5° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.5° |
| H10 | CAD | H11 | 109.5° | 109.5° |
| H10 | CAD | H12 | 109.5° | 109.5° |
| H11 | CAD | H12 | 109.5° | 109.5° |
| H22 | CAP | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | CBC | CAD | CBG | 179.3° | 179.5° |
| CBC | OAU | NAQ | CAZ | 0.2° | 0.2° |
| OAU | CBC | CBG | CAZ | 0.5° | 0.4° |
| OAU | CBC | CBG | CBB | 178.7° | 179.6° |
| OAU | CBC | CAD | H10 | 0.0° | 89.5° |
| OAU | CBC | CAD | H11 | 120.0° | 30.5° |
| OAU | CBC | CAD | H12 | 120.0° | 150.5° |
| NAQ | OAU | CBC | CAD | 179.7° | 180.0° |
| NAQ | OAU | CBC | CBG | 0.2° | 0.4° |
| OAU | NAQ | CAZ | CBG | 0.5° | 0.0° |
| OAU | NAQ | CAZ | CAC | 179.7° | 179.8° |
| CAD | CBC | CBG | CAZ | 179.9° | 180.0° |
| CAD | CBC | CBG | CBB | 1.9° | 0.1° |
| CBC | CAD | H10 | H11 | 120.0° | 120.0° |
| CBC | CAD | H10 | H12 | 120.0° | 120.0° |
| CBC | CAD | H11 | H12 | 120.0° | 120.0° |
| CBC | CBG | CAZ | NAQ | 0.6° | 0.3° |
| CBC | CBG | CAZ | CBB | 178.2° | 179.9° |
| CBC | CBG | CAZ | CAC | 179.6° | 180.0° |
| CBC | CBG | CBB | CAN | 50.6° | 64.9° |
| CBC | CBG | CBB | CAM | 127.9° | 114.8° |
| CBG | CBC | CAD | H10 | 179.4° | 90.0° |
| CBG | CBC | CAD | H11 | 59.3° | 150.0° |
| CBG | CBC | CAD | H12 | 60.7° | 30.0° |
| NAQ | CAZ | CBG | CAC | 179.8° | 179.8° |
| NAQ | CAZ | CBG | CBB | 178.9° | 179.7° |
| NAQ | CAZ | CAC | H7 | 0.0° | 90.3° |
| NAQ | CAZ | CAC | H8 | 120.0° | 29.7° |
| NAQ | CAZ | CAC | H9 | 120.0° | 149.7° |
| CAA | CAP | OAS | H22 | 119.8° | 120.0° |
| CAA | CAP | OAS | H23 | 119.8° | 120.0° |
| CAA | CAP | OAS | CBE | 105.6° | 180.0° |
| CAP | CAA | H1 | H2 | 120.0° | 120.1° |
| CAP | CAA | H1 | H3 | 120.0° | 120.0° |
| CAP | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | CAP | H22 | H23 | 120.7° | 120.0° |
| CAP | OAS | CBE | CAK | 39.4° | 0.0° |
| CAP | OAS | CBE | CBF | 141.7° | 180.0° |
| OAS | CAP | CAA | H1 | 180.0° | 60.0° |
| OAS | CAP | CAA | H2 | 60.0° | 180.0° |
| OAS | CAP | CAA | H3 | 60.0° | 60.0° |
| OAS | CAP | H22 | H23 | 120.7° | 120.0° |
| CAZ | CBG | CBB | CAN | 131.5° | 115.0° |
| CAZ | CBG | CBB | CAM | 50.0° | 65.3° |
| CBG | CAZ | CAC | H7 | 179.7° | 90.0° |
| CBG | CAZ | CAC | H8 | 60.3° | 150.0° |
| CBG | CAZ | CAC | H9 | 59.7° | 30.1° |
| CAC | CAZ | CBG | CBB | 1.4° | 0.1° |
| CAZ | CAC | H7 | H8 | 120.0° | 120.0° |
| CAZ | CAC | H7 | H9 | 120.0° | 120.0° |
| CAZ | CAC | H8 | H9 | 120.0° | 120.0° |
| CBG | CBB | CAN | CAM | 178.6° | 179.7° |
| CBG | CBB | CAN | CBA | 178.5° | 180.0° |
| CBG | CBB | CAM | CAX | 179.2° | 180.0° |
| CBG | CBB | CAM | H19 | 0.8° | 0.0° |
| CBG | CBB | CAN | H20 | 1.5° | 0.0° |
| OAS | CBE | CAK | CBF | 178.8° | 179.9° |
| OAS | CBE | CAK | CAJ | 179.5° | 180.0° |
| OAS | CBE | CBF | CBA | 2.8° | 0.0° |
| OAS | CBE | CBF | CAO | 179.8° | 179.7° |
| OAS | CBE | CAK | H17 | 0.5° | 0.0° |
| CBE | OAS | CAP | H22 | 14.2° | 60.0° |
| CBE | OAS | CAP | H23 | 134.6° | 60.0° |
| CBB | CAN | CBA | H20 | 180.0° | 180.0° |
| CAN | CBB | CAM | CAX | 0.6° | 0.2° |
| CBB | CAN | CBA | CBF | 178.4° | 180.0° |
| CBB | CAN | CBA | CAL | 1.0° | 0.0° |
| CAN | CBB | CAM | H19 | 179.4° | 179.8° |
| CAM | CBB | CAN | CBA | 0.1° | 0.2° |
| CBB | CAM | CAX | H19 | 180.0° | 180.0° |
| CBB | CAM | CAX | CAL | 0.4° | 0.1° |
| CBB | CAM | CAX | NAR | 179.0° | 180.0° |
| CAM | CBB | CAN | H20 | 179.9° | 179.8° |
| CAN | CBA | CBF | CBE | 57.7° | 130.0° |
| CAN | CBA | CBF | CAL | 177.4° | 180.0° |
| CAN | CBA | CBF | CAO | 119.7° | 50.3° |
| CAN | CBA | CAL | CAX | 1.2° | 0.3° |
| CAN | CBA | CAL | H18 | 178.8° | 179.9° |
| CBE | CAK | CAJ | H17 | 180.0° | 179.9° |
| CAK | CBE | CBF | CBA | 178.3° | 180.0° |
| CAK | CBE | CBF | CAO | 0.9° | 0.2° |
| CBE | CAK | CAJ | CAY | 0.3° | 0.0° |
| CBE | CAK | CAJ | H16 | 179.7° | 179.7° |
| CBF | CBE | CAK | CAJ | 0.7° | 0.0° |
| CBE | CBF | CBA | CAO | 177.4° | 179.8° |
| CBE | CBF | CBA | CAL | 124.9° | 50.0° |
| CBE | CBF | CAO | CAY | 0.8° | 0.5° |
| CBF | CBE | CAK | H17 | 179.3° | 179.9° |
| CBE | CBF | CAO | H21 | 179.3° | 180.0° |
| CAK | CAJ | CAY | H16 | 180.0° | 179.6° |
| CAK | CAJ | CAY | CAO | 0.2° | 0.3° |
| CAK | CAJ | CAY | CAV | 178.8° | 179.7° |
| CAM | CAX | CAL | CBA | 0.6° | 0.3° |
| CAM | CAX | CAL | NAR | 178.6° | 179.9° |
| CAM | CAX | NAR | CAW | 145.4° | 146.5° |
| CAM | CAX | CAL | H18 | 179.4° | 180.0° |
| CAM | CAX | NAR | H24 | 34.6° | 33.6° |
| CBF | CBA | CAL | CAX | 178.5° | 179.7° |
| CBA | CBF | CAO | CAY | 178.2° | 179.8° |
| CBF | CBA | CAL | H18 | 1.4° | 0.0° |
| CBF | CBA | CAN | H20 | 1.6° | 0.0° |
| CBA | CBF | CAO | H21 | 1.9° | 0.3° |
| CAL | CBA | CBF | CAO | 57.7° | 129.8° |
| CBA | CAL | CAX | H18 | 180.0° | 179.6° |
| CBA | CAL | CAX | NAR | 178.0° | 179.8° |
| CAL | CBA | CAN | H20 | 179.0° | 180.0° |
| CBF | CAO | CAY | CAJ | 0.4° | 0.5° |
| CBF | CAO | CAY | H21 | 180.0° | 179.5° |
| CBF | CAO | CAY | CAV | 178.9° | 179.5° |
| CAJ | CAY | CAO | CAV | 178.5° | 180.0° |
| CAJ | CAY | CAV | OAE | 1.1° | 180.0° |
| CAJ | CAY | CAV | CAB | 176.7° | 0.0° |
| CAY | CAJ | CAK | H17 | 179.6° | 180.0° |
| CAJ | CAY | CAO | H21 | 179.6° | 180.0° |
| CAL | CAX | NAR | CAW | 33.2° | 33.4° |
| CAL | CAX | CAM | H19 | 179.6° | 180.0° |
| CAL | CAX | NAR | H24 | 146.8° | 146.5° |
| CAX | NAR | CAW | H24 | 180.0° | 179.9° |
| CAX | NAR | CAW | OAF | 3.3° | 5.3° |
| CAX | NAR | CAW | CBD | 174.2° | 174.7° |
| NAR | CAX | CAL | H18 | 2.0° | 0.1° |
| NAR | CAX | CAM | H19 | 0.9° | 0.1° |
| CAO | CAY | CAV | OAE | 177.4° | 0.0° |
| CAO | CAY | CAV | CAB | 1.9° | 180.0° |
| CAO | CAY | CAJ | H16 | 179.8° | 179.9° |
| CAY | CAV | OAE | CAB | 175.5° | 180.0° |
| CAY | CAV | CAB | H4 | 175.6° | 90.0° |
| CAY | CAV | CAB | H5 | 55.6° | 30.0° |
| CAY | CAV | CAB | H6 | 64.4° | 150.0° |
| CAV | CAY | CAJ | H16 | 1.2° | 0.0° |
| CAV | CAY | CAO | H21 | 1.1° | 0.0° |
| NAR | CAW | OAF | CBD | 177.4° | 179.9° |
| NAR | CAW | CBD | CAI | 0.9° | 180.0° |
| NAR | CAW | CBD | OAT | 178.3° | 0.3° |
| OAF | CAW | CBD | CAI | 176.8° | 0.1° |
| OAF | CAW | CBD | OAT | 0.7° | 179.7° |
| OAF | CAW | NAR | H24 | 176.7° | 174.8° |
| CAW | CBD | CAI | OAT | 177.8° | 179.8° |
| CAW | CBD | CAI | CAG | 178.2° | 180.0° |
| CAW | CBD | OAT | CAH | 178.1° | 179.8° |
| CAW | CBD | CAI | H15 | 1.8° | 0.1° |
| CBD | CAW | NAR | H24 | 5.8° | 5.2° |
| OAE | CAV | CAB | H4 | 0.0° | 90.0° |
| OAE | CAV | CAB | H5 | 120.0° | 150.0° |
| OAE | CAV | CAB | H6 | 120.0° | 30.0° |
| CAV | CAB | H4 | H5 | 120.0° | 120.0° |
| CAV | CAB | H4 | H6 | 120.0° | 120.0° |
| CAV | CAB | H5 | H6 | 120.0° | 120.0° |
| CBD | CAI | CAG | H15 | 180.0° | 179.9° |
| CAI | CBD | OAT | CAH | 0.3° | 0.4° |
| CBD | CAI | CAG | CAH | 0.4° | 0.0° |
| CBD | CAI | CAG | H13 | 179.6° | 179.7° |
| OAT | CBD | CAI | CAG | 0.5° | 0.2° |
| CBD | OAT | CAH | CAG | 0.0° | 0.5° |
| CBD | OAT | CAH | H14 | 180.0° | 179.6° |
| OAT | CBD | CAI | H15 | 179.5° | 179.7° |
| CAI | CAG | CAH | OAT | 0.3° | 0.3° |
| CAI | CAG | CAH | H13 | 180.0° | 179.7° |
| CAI | CAG | CAH | H14 | 179.7° | 179.8° |
| OAT | CAH | CAG | H14 | 180.0° | 179.9° |
| OAT | CAH | CAG | H13 | 179.7° | 180.0° |
| CAH | CAG | CAI | H15 | 179.6° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H1 | CAA | CAP | H22 | 60.2° | 179.9° |
| H1 | CAA | CAP | H23 | 60.2° | 60.0° |
| H2 | CAA | CAP | H22 | 59.8° | 60.0° |
| H2 | CAA | CAP | H23 | 179.8° | 60.0° |
| H3 | CAA | CAP | H22 | 179.8° | 60.0° |
| H3 | CAA | CAP | H23 | 59.8° | 180.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 120.0° | 120.0° |
| H10 | CAD | H11 | H12 | 120.0° | 120.1° |
| H13 | CAG | CAH | H14 | 0.3° | 0.1° |
| H13 | CAG | CAI | H15 | 0.4° | 0.3° |
| H16 | CAJ | CAK | H17 | 0.3° | 0.4° |
