E2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAJ | sing | 1.40Å | 1.35Å | Aromatic |
| CAH | CAI | doub | 1.35Å | 1.33Å | Aromatic |
| CAJ | CBD | doub | 1.37Å | 1.34Å | Aromatic |
| CAI | OAT | sing | 1.34Å | 1.38Å | Aromatic |
| CAD | NBH | sing | 1.47Å | 1.49Å | |
| CBD | OAT | sing | 1.35Å | 1.36Å | Aromatic |
| CBD | CAW | sing | 1.47Å | 1.36Å | |
| NBH | OAU | sing | 1.21Å | 1.35Å | |
| NBH | CBG | sing | 1.35Å | 1.34Å | |
| OAU | CBB | sing | 1.33Å | 1.35Å | |
| OAG | CBG | doub | 1.22Å | 1.25Å | |
| CBG | CBF | sing | 1.47Å | 1.37Å | |
| NAR | CAW | sing | 1.35Å | 1.35Å | |
| NAR | CAX | sing | 1.40Å | 1.39Å | |
| CAW | OAF | doub | 1.22Å | 1.23Å | |
| CBB | CBF | doub | 1.37Å | 1.36Å | |
| CBB | CAC | sing | 1.51Å | 1.53Å | |
| CAN | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CBA | sing | 1.39Å | 1.40Å | Aromatic |
| CBF | CBA | sing | 1.48Å | 1.40Å | |
| CAX | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CBA | CAO | doub | 1.39Å | 1.41Å | Aromatic |
| CAM | CAZ | doub | 1.39Å | 1.41Å | Aromatic |
| CAO | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | CAV | sing | 1.51Å | 1.53Å | |
| CAZ | CBE | sing | 1.48Å | 1.42Å | |
| CAP | CBE | doub | 1.39Å | 1.41Å | Aromatic |
| CAP | CAY | sing | 1.40Å | 1.41Å | Aromatic |
| CBE | CBC | sing | 1.40Å | 1.39Å | Aromatic |
| CAV | CAY | sing | 1.47Å | 1.41Å | |
| CAV | OAE | doub | 1.21Å | 1.24Å | |
| CAY | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CBC | OAS | sing | 1.36Å | 1.37Å | |
| CBC | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| OAS | CAQ | sing | 1.43Å | 1.43Å | |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAA | sing | 1.53Å | 1.52Å | |
| 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 | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAI | H14 | sing | 1.08Å | 1.08Å | |
| CAJ | H15 | sing | 1.08Å | 1.08Å | |
| CAK | H16 | sing | 1.08Å | 1.08Å | |
| CAL | H17 | sing | 1.08Å | 1.08Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å | |
| CAN | H19 | sing | 1.08Å | 1.08Å | |
| CAO | H20 | sing | 1.08Å | 1.08Å | |
| CAP | H21 | sing | 1.08Å | 1.08Å | |
| CAQ | H22 | sing | 1.09Å | 1.10Å | |
| CAQ | 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) |
| CAJ | CAH | CAI | 108.1° | 107.1° |
| CAH | CAJ | CBD | 109.5° | 106.7° |
| CAJ | CAH | H13 | 126.0° | 126.5° |
| CAH | CAJ | H15 | 125.3° | 126.7° |
| CAH | CAI | OAT | 107.8° | 108.8° |
| CAI | CAH | H13 | 126.0° | 126.4° |
| CAH | CAI | H14 | 126.1° | 125.6° |
| CAJ | CBD | OAT | 107.0° | 108.0° |
| CAJ | CBD | CAW | 131.8° | 126.0° |
| CBD | CAJ | H15 | 125.2° | 126.6° |
| CAI | OAT | CBD | 107.6° | 109.4° |
| OAT | CAI | H14 | 126.1° | 125.6° |
| CAD | NBH | OAU | 119.0° | 124.5° |
| CAD | NBH | CBG | 132.6° | 124.5° |
| NBH | CAD | H10 | 109.5° | 109.4° |
| NBH | CAD | H11 | 109.5° | 109.4° |
| NBH | CAD | H12 | 109.5° | 109.5° |
| OAT | CBD | CAW | 121.1° | 126.0° |
| CBD | CAW | NAR | 118.1° | 120.0° |
| CBD | CAW | OAF | 118.2° | 120.0° |
| OAU | NBH | CBG | 108.5° | 111.0° |
| NBH | OAU | CBB | 106.0° | 113.6° |
| NBH | CBG | OAG | 121.9° | 127.6° |
| NBH | CBG | CBF | 110.3° | 104.8° |
| OAU | CBB | CBF | 111.5° | 107.4° |
| OAU | CBB | CAC | 118.2° | 126.3° |
| OAG | CBG | CBF | 127.8° | 127.6° |
| CBG | CBF | CBB | 103.7° | 103.2° |
| CBG | CBF | CBA | 128.7° | 128.4° |
| CAW | NAR | CAX | 127.5° | 120.0° |
| NAR | CAW | OAF | 123.8° | 120.0° |
| CAW | NAR | H24 | 116.3° | 120.0° |
| NAR | CAX | CAN | 116.0° | 120.0° |
| NAR | CAX | CAM | 126.2° | 119.9° |
| CAX | NAR | H24 | 116.2° | 120.1° |
| CBF | CBB | CAC | 130.3° | 126.3° |
| CBB | CBF | CBA | 127.5° | 128.4° |
| CBB | CAC | H7 | 109.5° | 109.5° |
| CBB | CAC | H8 | 109.5° | 109.5° |
| CBB | CAC | H9 | 109.4° | 109.5° |
| CAX | CAN | CBA | 123.3° | 120.0° |
| CAN | CAX | CAM | 117.7° | 120.1° |
| CAX | CAN | H19 | 118.3° | 119.9° |
| CAN | CBA | CBF | 120.5° | 120.0° |
| CAN | CBA | CAO | 115.8° | 120.0° |
| CBA | CAN | H19 | 118.3° | 120.1° |
| CBF | CBA | CAO | 123.6° | 120.0° |
| CAX | CAM | CAZ | 122.1° | 120.0° |
| CAX | CAM | H18 | 119.0° | 120.0° |
| CBA | CAO | CAZ | 124.0° | 119.9° |
| CBA | CAO | H20 | 118.0° | 120.1° |
| CAM | CAZ | CAO | 117.1° | 119.9° |
| CAM | CAZ | CBE | 121.7° | 120.0° |
| CAZ | CAM | H18 | 119.0° | 120.0° |
| CAO | CAZ | CBE | 121.2° | 120.0° |
| CAZ | CAO | H20 | 118.0° | 120.0° |
| CAB | CAV | CAY | 117.9° | 120.0° |
| CAB | CAV | OAE | 118.9° | 120.0° |
| CAV | CAB | H4 | 109.5° | 109.4° |
| CAV | CAB | H5 | 109.5° | 109.5° |
| CAV | CAB | H6 | 109.5° | 109.4° |
| CAZ | CBE | CAP | 118.9° | 120.1° |
| CAZ | CBE | CBC | 123.9° | 120.0° |
| CBE | CAP | CAY | 122.9° | 119.8° |
| CAP | CBE | CBC | 117.1° | 119.9° |
| CBE | CAP | H21 | 118.5° | 120.2° |
| CAP | CAY | CAV | 123.0° | 120.1° |
| CAP | CAY | CAK | 118.1° | 119.9° |
| CAY | CAP | H21 | 118.6° | 120.1° |
| CBE | CBC | OAS | 115.5° | 120.0° |
| CBE | CBC | CAL | 120.7° | 120.1° |
| CAY | CAV | OAE | 122.8° | 120.0° |
| CAV | CAY | CAK | 118.9° | 120.1° |
| CAY | CAK | CAL | 119.9° | 120.1° |
| CAY | CAK | H16 | 120.1° | 119.9° |
| OAS | CBC | CAL | 123.8° | 119.9° |
| CBC | OAS | CAQ | 114.4° | 117.0° |
| CBC | CAL | CAK | 121.3° | 120.3° |
| CBC | CAL | H17 | 119.3° | 119.9° |
| OAS | CAQ | CAA | 109.6° | 109.5° |
| OAS | CAQ | H22 | 109.4° | 109.5° |
| OAS | CAQ | H23 | 109.4° | 109.5° |
| CAL | CAK | H16 | 120.1° | 120.0° |
| CAK | CAL | H17 | 119.3° | 119.9° |
| CAQ | CAA | H1 | 109.5° | 109.4° |
| CAQ | CAA | H2 | 109.4° | 109.5° |
| CAQ | CAA | H3 | 109.4° | 109.5° |
| CAA | CAQ | H22 | 109.4° | 109.5° |
| CAA | CAQ | H23 | 109.4° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.4° | 109.5° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H9 | 109.5° | 109.4° |
| H8 | CAC | H9 | 109.5° | 109.4° |
| H10 | CAD | H11 | 109.5° | 109.5° |
| H10 | CAD | H12 | 109.5° | 109.6° |
| H11 | CAD | H12 | 109.4° | 109.5° |
| H22 | CAQ | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAH | CAI | H13 | 180.0° | 179.8° |
| CAH | CAJ | CBD | H15 | 180.0° | 179.9° |
| CAJ | CAH | CAI | OAT | 0.2° | 0.1° |
| CAH | CAJ | CBD | OAT | 1.6° | 0.0° |
| CAH | CAJ | CBD | CAW | 179.2° | 180.0° |
| CAJ | CAH | CAI | H14 | 179.8° | 180.0° |
| CAI | CAH | CAJ | CBD | 1.1° | 0.1° |
| CAH | CAI | OAT | H14 | 180.0° | 179.9° |
| CAH | CAI | OAT | CBD | 0.8° | 0.0° |
| CAI | CAH | CAJ | H15 | 178.9° | 180.0° |
| CAJ | CBD | OAT | CAI | 1.5° | 0.0° |
| CAJ | CBD | OAT | CAW | 177.9° | 180.0° |
| CAJ | CBD | CAW | NAR | 20.2° | 180.0° |
| CAJ | CBD | CAW | OAF | 161.6° | 0.0° |
| CBD | CAJ | CAH | H13 | 178.9° | 179.8° |
| CAI | OAT | CBD | CAW | 179.3° | 179.9° |
| OAT | CAI | CAH | H13 | 179.8° | 179.8° |
| CAD | NBH | OAU | CBG | 179.9° | 179.4° |
| CAD | NBH | OAU | CBB | 179.7° | 179.9° |
| CAD | NBH | CBG | OAG | 0.4° | 0.3° |
| CAD | NBH | CBG | CBF | 179.9° | 179.7° |
| NBH | CAD | H10 | H11 | 120.0° | 119.9° |
| NBH | CAD | H10 | H12 | 120.0° | 120.1° |
| NBH | CAD | H11 | H12 | 120.0° | 120.0° |
| OAT | CBD | CAW | NAR | 162.5° | 0.0° |
| OAT | CBD | CAW | OAF | 15.7° | 180.0° |
| CBD | OAT | CAI | H14 | 179.2° | 180.0° |
| OAT | CBD | CAJ | H15 | 178.4° | 179.9° |
| CBD | CAW | NAR | OAF | 178.1° | 180.0° |
| CBD | CAW | NAR | CAX | 178.2° | 174.9° |
| CAW | CBD | CAJ | H15 | 0.8° | 0.1° |
| CBD | CAW | NAR | H24 | 1.8° | 5.1° |
| OAU | NBH | CBG | OAG | 179.7° | 179.7° |
| OAU | NBH | CBG | CBF | 0.3° | 0.3° |
| NBH | OAU | CBB | CBF | 0.6° | 0.5° |
| NBH | OAU | CBB | CAC | 179.8° | 179.7° |
| OAU | NBH | CAD | H10 | 0.0° | 0.1° |
| OAU | NBH | CAD | H11 | 120.0° | 120.0° |
| OAU | NBH | CAD | H12 | 120.0° | 120.0° |
| CBG | NBH | OAU | CBB | 0.2° | 0.5° |
| NBH | CBG | OAG | CBF | 179.4° | 180.0° |
| NBH | CBG | CBF | CBB | 0.6° | 0.0° |
| NBH | CBG | CBF | CBA | 178.8° | 180.0° |
| CBG | NBH | CAD | H10 | 179.9° | 179.4° |
| CBG | NBH | CAD | H11 | 59.8° | 60.6° |
| CBG | NBH | CAD | H12 | 60.1° | 59.3° |
| OAU | CBB | CBF | CBG | 0.7° | 0.3° |
| OAU | CBB | CBF | CAC | 179.5° | 179.8° |
| OAU | CBB | CBF | CBA | 179.0° | 179.8° |
| OAU | CBB | CAC | H7 | 0.0° | 90.3° |
| OAU | CBB | CAC | H8 | 120.0° | 29.8° |
| OAU | CBB | CAC | H9 | 120.0° | 149.7° |
| OAG | CBG | CBF | CBB | 180.0° | 180.0° |
| OAG | CBG | CBF | CBA | 1.8° | 0.0° |
| CBG | CBF | CBB | CBA | 178.2° | 180.0° |
| CBG | CBF | CBB | CAC | 179.8° | 180.0° |
| CBG | CBF | CBA | CAN | 33.0° | 115.1° |
| CBG | CBF | CBA | CAO | 148.0° | 64.6° |
| CAW | NAR | CAX | H24 | 180.0° | 180.0° |
| CAW | NAR | CAX | CAN | 178.6° | 33.2° |
| CAW | NAR | CAX | CAM | 0.3° | 146.7° |
| CAX | NAR | CAW | OAF | 3.6° | 5.1° |
| NAR | CAX | CAN | CAM | 178.5° | 179.9° |
| NAR | CAX | CAN | CBA | 179.2° | 180.0° |
| NAR | CAX | CAM | CAZ | 178.7° | 180.0° |
| NAR | CAX | CAM | H18 | 1.3° | 0.3° |
| NAR | CAX | CAN | H19 | 0.8° | 0.0° |
| OAF | CAW | NAR | H24 | 176.4° | 174.8° |
| CBB | CBF | CBA | CAN | 144.8° | 65.0° |
| CBB | CBF | CBA | CAO | 34.2° | 115.4° |
| CBF | CBB | CAC | H7 | 179.4° | 89.9° |
| CBF | CBB | CAC | H8 | 59.5° | 150.0° |
| CBF | CBB | CAC | H9 | 60.5° | 30.0° |
| CAC | CBB | CBF | CBA | 1.5° | 0.0° |
| CBB | CAC | H7 | H8 | 120.0° | 120.1° |
| CBB | CAC | H7 | H9 | 120.0° | 120.0° |
| CBB | CAC | H8 | H9 | 120.0° | 120.0° |
| CAX | CAN | CBA | H19 | 180.0° | 180.0° |
| CAX | CAN | CBA | CBF | 179.6° | 180.0° |
| CAX | CAN | CBA | CAO | 0.5° | 0.3° |
| CAN | CAX | CAM | CAZ | 0.4° | 0.1° |
| CAN | CAX | CAM | H18 | 179.6° | 179.7° |
| CAN | CAX | NAR | H24 | 1.4° | 146.8° |
| CAN | CBA | CBF | CAO | 179.0° | 179.6° |
| CBA | CAN | CAX | CAM | 0.7° | 0.0° |
| CAN | CBA | CAO | CAZ | 0.1° | 0.6° |
| CAN | CBA | CAO | H20 | 179.8° | 180.0° |
| CBF | CBA | CAO | CAZ | 178.9° | 179.8° |
| CBF | CBA | CAN | H19 | 0.4° | 0.0° |
| CBF | CBA | CAO | H20 | 1.1° | 0.4° |
| CAX | CAM | CAZ | H18 | 180.0° | 179.7° |
| CAX | CAM | CAZ | CAO | 0.1° | 0.3° |
| CAX | CAM | CAZ | CBE | 178.1° | 179.7° |
| CAM | CAX | CAN | H19 | 179.3° | 179.9° |
| CAM | CAX | NAR | H24 | 179.7° | 33.3° |
| CBA | CAO | CAZ | CAM | 0.4° | 0.6° |
| CBA | CAO | CAZ | H20 | 180.0° | 179.4° |
| CBA | CAO | CAZ | CBE | 177.9° | 179.4° |
| CAO | CBA | CAN | H19 | 179.5° | 179.7° |
| CAM | CAZ | CAO | CBE | 178.3° | 180.0° |
| CAM | CAZ | CBE | CAP | 115.2° | 130.0° |
| CAM | CAZ | CBE | CBC | 63.4° | 50.8° |
| CAM | CAZ | CAO | H20 | 179.6° | 180.0° |
| CAO | CAZ | CBE | CAP | 63.0° | 50.0° |
| CAO | CAZ | CBE | CBC | 118.4° | 129.2° |
| CAO | CAZ | CAM | H18 | 179.8° | 180.0° |
| CAB | CAV | CAY | CAP | 1.9° | 5.6° |
| CAB | CAV | CAY | OAE | 172.9° | 179.9° |
| CAB | CAV | CAY | CAK | 179.7° | 174.5° |
| CAV | CAB | H4 | H5 | 120.0° | 120.0° |
| CAV | CAB | H4 | H6 | 120.0° | 119.9° |
| CAV | CAB | H5 | H6 | 120.0° | 120.0° |
| CAZ | CBE | CAP | CBC | 178.7° | 179.2° |
| CAZ | CBE | CAP | CAY | 178.7° | 180.0° |
| CAZ | CBE | CBC | OAS | 1.5° | 0.3° |
| CAZ | CBE | CBC | CAL | 178.1° | 179.7° |
| CBE | CAZ | CAM | H18 | 1.9° | 0.0° |
| CBE | CAZ | CAO | H20 | 2.2° | 0.0° |
| CAZ | CBE | CAP | H21 | 1.2° | 0.0° |
| CBE | CAP | CAY | H21 | 180.0° | 180.0° |
| CBE | CAP | CAY | CAV | 177.7° | 179.5° |
| CBE | CAP | CAY | CAK | 0.2° | 0.5° |
| CAP | CBE | CBC | OAS | 179.9° | 179.4° |
| CAP | CBE | CBC | CAL | 0.6° | 0.5° |
| CAY | CAP | CBE | CBC | 0.0° | 0.8° |
| CAP | CAY | CAV | CAK | 177.9° | 179.9° |
| CAP | CAY | CAV | OAE | 171.0° | 174.5° |
| CAP | CAY | CAK | CAL | 0.9° | 0.1° |
| CAP | CAY | CAK | H16 | 179.0° | 179.7° |
| CBE | CBC | OAS | CAL | 179.6° | 180.0° |
| CBE | CBC | OAS | CAQ | 173.1° | 180.0° |
| CBE | CBC | CAL | CAK | 1.3° | 0.0° |
| CBE | CBC | CAL | H17 | 178.7° | 179.9° |
| CBC | CBE | CAP | H21 | 180.0° | 179.2° |
| CAV | CAY | CAK | CAL | 177.0° | 180.0° |
| CAY | CAV | CAB | H4 | 173.2° | 5.1° |
| CAY | CAV | CAB | H5 | 53.1° | 114.9° |
| CAY | CAV | CAB | H6 | 66.8° | 125.1° |
| CAV | CAY | CAK | H16 | 3.0° | 0.3° |
| CAV | CAY | CAP | H21 | 2.3° | 0.6° |
| OAE | CAV | CAY | CAK | 6.9° | 5.4° |
| OAE | CAV | CAB | H4 | 0.0° | 174.9° |
| OAE | CAV | CAB | H5 | 120.0° | 65.1° |
| OAE | CAV | CAB | H6 | 120.0° | 55.0° |
| CAY | CAK | CAL | CBC | 1.5° | 0.3° |
| CAY | CAK | CAL | H16 | 180.0° | 179.7° |
| CAY | CAK | CAL | H17 | 178.5° | 179.6° |
| CAK | CAY | CAP | H21 | 179.8° | 179.5° |
| OAS | CBC | CAL | CAK | 179.1° | 180.0° |
| CBC | OAS | CAQ | CAA | 91.8° | 179.9° |
| OAS | CBC | CAL | H17 | 0.9° | 0.1° |
| CBC | OAS | CAQ | H22 | 148.2° | 60.0° |
| CBC | OAS | CAQ | H23 | 28.2° | 60.0° |
| CAL | CBC | OAS | CAQ | 6.5° | 0.0° |
| CBC | CAL | CAK | H17 | 180.0° | 179.9° |
| CBC | CAL | CAK | H16 | 178.5° | 180.0° |
| OAS | CAQ | CAA | H22 | 120.0° | 120.1° |
| OAS | CAQ | CAA | H23 | 120.0° | 120.0° |
| OAS | CAQ | CAA | H1 | 180.0° | 60.0° |
| OAS | CAQ | CAA | H2 | 60.0° | 60.0° |
| OAS | CAQ | CAA | H3 | 60.0° | 180.0° |
| OAS | CAQ | H22 | H23 | 120.0° | 120.0° |
| CAQ | CAA | H1 | H2 | 120.0° | 120.0° |
| CAQ | CAA | H1 | H3 | 120.0° | 120.0° |
| CAQ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAQ | H22 | H23 | 120.0° | 119.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAQ | H22 | 60.0° | 60.1° |
| H1 | CAA | CAQ | H23 | 60.0° | 180.0° |
| H2 | CAA | CAQ | H22 | 180.0° | 179.9° |
| H2 | CAA | CAQ | H23 | 60.0° | 60.0° |
| H3 | CAA | CAQ | H22 | 60.0° | 59.9° |
| H3 | CAA | CAQ | H23 | 180.0° | 60.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.1° |
| H7 | CAC | H8 | H9 | 120.0° | 119.9° |
| H10 | CAD | H11 | H12 | 120.0° | 120.1° |
| H13 | CAH | CAI | H14 | 0.2° | 0.2° |
| H13 | CAH | CAJ | H15 | 1.1° | 0.2° |
| H16 | CAK | CAL | H17 | 1.5° | 0.0° |
