EJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CAT | doub | 1.21Å | 1.25Å | |
| OAV | CAT | sing | 1.35Å | 1.26Å | |
| CAT | CAQ | sing | 1.48Å | 1.41Å | |
| CAQ | CAP | doub | 1.39Å | 1.41Å | Aromatic |
| CAQ | CAR | sing | 1.40Å | 1.40Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.41Å | Aromatic |
| CAX | NAY | doub | 1.31Å | 1.34Å | Aromatic |
| CAX | CAW | sing | 1.41Å | 1.34Å | Aromatic |
| NAY | NAZ | sing | 1.40Å | 1.33Å | Aromatic |
| CAR | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAW | sing | 1.49Å | 1.36Å | |
| CAO | CAN | doub | 1.39Å | 1.44Å | Aromatic |
| CAW | CBA | doub | 1.36Å | 1.34Å | Aromatic |
| NAZ | CBA | sing | 1.35Å | 1.34Å | Aromatic |
| NAZ | CBB | sing | 1.46Å | 1.49Å | |
| CAM | CAN | sing | 1.39Å | 1.41Å | Aromatic |
| CAM | NAL | sing | 1.40Å | 1.39Å | |
| CAN | FAS | sing | 1.35Å | 1.31Å | |
| NAL | CAJ | sing | 1.35Å | 1.38Å | |
| CAJ | OAK | doub | 1.22Å | 1.24Å | |
| CAJ | CAI | sing | 1.47Å | 1.40Å | |
| CAH | CAI | doub | 1.36Å | 1.34Å | Aromatic |
| CAH | NAG | sing | 1.36Å | 1.36Å | Aromatic |
| CAI | CAE | sing | 1.48Å | 1.38Å | Aromatic |
| CBD | CBC | sing | 1.51Å | 1.54Å | |
| NAG | CBC | sing | 1.35Å | 1.36Å | |
| NAG | CAD | sing | 1.39Å | 1.35Å | Aromatic |
| CAE | CAD | doub | 1.40Å | 1.36Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.36Å | Aromatic |
| CBC | OBE | doub | 1.21Å | 1.24Å | |
| CAD | CAC | sing | 1.39Å | 1.36Å | Aromatic |
| CAF | CAA | doub | 1.38Å | 1.42Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.38Å | Aromatic |
| CAA | OBF | sing | 1.36Å | 1.37Å | |
| CBG | OBF | sing | 1.43Å | 1.41Å | |
| CBD | H1 | sing | 1.09Å | 1.10Å | |
| CBD | H2 | sing | 1.09Å | 1.10Å | |
| CBD | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| CBG | H7 | sing | 1.09Å | 1.10Å | |
| CBG | H8 | sing | 1.09Å | 1.10Å | |
| CBG | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| NAL | H11 | sing | 0.97Å | 1.00Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| OAV | H13 | sing | 0.97Å | 0.95Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CBA | H15 | sing | 1.08Å | 1.08Å | |
| CAX | H16 | sing | 1.08Å | 1.08Å | |
| CBB | H17 | sing | 1.09Å | 1.10Å | |
| CBB | H18 | sing | 1.09Å | 1.10Å | |
| CBB | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAU | CAT | OAV | 117.6° | 120.0° |
| OAU | CAT | CAQ | 121.1° | 120.0° |
| OAV | CAT | CAQ | 121.3° | 120.0° |
| CAT | OAV | H13 | 109.5° | 117.0° |
| CAT | CAQ | CAP | 122.5° | 120.1° |
| CAT | CAQ | CAR | 119.7° | 120.0° |
| CAP | CAQ | CAR | 117.8° | 119.9° |
| CAQ | CAP | CAO | 122.1° | 119.9° |
| CAQ | CAP | H14 | 119.0° | 120.0° |
| CAQ | CAR | CAM | 122.7° | 120.0° |
| CAQ | CAR | H12 | 118.7° | 120.0° |
| CAP | CAO | CAW | 119.2° | 120.0° |
| CAP | CAO | CAN | 118.1° | 120.0° |
| CAO | CAP | H14 | 119.0° | 120.1° |
| NAY | CAX | CAW | 108.9° | 108.1° |
| CAX | NAY | NAZ | 107.1° | 108.5° |
| NAY | CAX | H16 | 125.5° | 125.9° |
| CAX | CAW | CAO | 124.7° | 126.2° |
| CAX | CAW | CBA | 107.1° | 107.6° |
| CAW | CAX | H16 | 125.5° | 126.0° |
| NAY | NAZ | CBA | 108.7° | 108.2° |
| NAY | NAZ | CBB | 122.1° | 125.9° |
| CAR | CAM | CAN | 119.2° | 120.1° |
| CAR | CAM | NAL | 117.9° | 119.9° |
| CAM | CAR | H12 | 118.7° | 120.0° |
| CAW | CAO | CAN | 122.8° | 120.0° |
| CAO | CAW | CBA | 128.2° | 126.2° |
| CAO | CAN | CAM | 120.2° | 120.0° |
| CAO | CAN | FAS | 120.8° | 120.0° |
| CAW | CBA | NAZ | 108.2° | 107.6° |
| CAW | CBA | H15 | 125.9° | 126.2° |
| CBA | NAZ | CBB | 129.1° | 125.9° |
| NAZ | CBA | H15 | 125.9° | 126.2° |
| NAZ | CBB | H17 | 109.5° | 109.5° |
| NAZ | CBB | H18 | 109.5° | 109.5° |
| NAZ | CBB | H19 | 109.5° | 109.5° |
| CAN | CAM | NAL | 122.9° | 120.0° |
| CAM | CAN | FAS | 119.0° | 119.9° |
| CAM | NAL | CAJ | 125.7° | 120.0° |
| CAM | NAL | H11 | 117.1° | 120.0° |
| NAL | CAJ | OAK | 122.7° | 120.0° |
| NAL | CAJ | CAI | 116.9° | 120.0° |
| CAJ | NAL | H11 | 117.2° | 120.0° |
| OAK | CAJ | CAI | 120.4° | 120.0° |
| CAJ | CAI | CAH | 125.1° | 126.6° |
| CAJ | CAI | CAE | 127.8° | 126.6° |
| CAI | CAH | NAG | 109.7° | 109.7° |
| CAH | CAI | CAE | 107.1° | 106.8° |
| CAI | CAH | H4 | 125.2° | 125.2° |
| CAH | NAG | CBC | 127.3° | 124.9° |
| CAH | NAG | CAD | 106.9° | 110.2° |
| NAG | CAH | H4 | 125.1° | 125.1° |
| CAI | CAE | CAD | 107.2° | 106.0° |
| CAI | CAE | CAF | 134.1° | 133.9° |
| CBD | CBC | NAG | 118.2° | 120.0° |
| CBD | CBC | OBE | 118.2° | 120.0° |
| CBC | CBD | H1 | 109.5° | 109.5° |
| CBC | CBD | H2 | 109.5° | 109.4° |
| CBC | CBD | H3 | 109.5° | 109.5° |
| CBC | NAG | CAD | 125.6° | 124.9° |
| NAG | CBC | OBE | 122.9° | 120.0° |
| NAG | CAD | CAE | 109.0° | 107.4° |
| NAG | CAD | CAC | 130.6° | 133.1° |
| CAD | CAE | CAF | 118.7° | 120.1° |
| CAE | CAD | CAC | 120.4° | 119.5° |
| CAE | CAF | CAA | 122.1° | 119.7° |
| CAE | CAF | H10 | 119.0° | 120.2° |
| CAD | CAC | CAB | 122.1° | 120.0° |
| CAD | CAC | H5 | 118.9° | 120.0° |
| CAF | CAA | CAB | 117.7° | 120.2° |
| CAF | CAA | OBF | 128.2° | 119.9° |
| CAA | CAF | H10 | 119.0° | 120.2° |
| CAC | CAB | CAA | 119.0° | 120.5° |
| CAB | CAC | H5 | 118.9° | 120.0° |
| CAC | CAB | H6 | 120.5° | 119.8° |
| CAB | CAA | OBF | 114.1° | 119.9° |
| CAA | CAB | H6 | 120.5° | 119.7° |
| CAA | OBF | CBG | 118.3° | 117.0° |
| OBF | CBG | H7 | 109.5° | 109.5° |
| OBF | CBG | H8 | 109.5° | 109.5° |
| OBF | CBG | H9 | 109.5° | 109.5° |
| H1 | CBD | H2 | 109.5° | 109.4° |
| H1 | CBD | H3 | 109.4° | 109.5° |
| H2 | CBD | H3 | 109.5° | 109.5° |
| H7 | CBG | H8 | 109.4° | 109.4° |
| H7 | CBG | H9 | 109.4° | 109.5° |
| H8 | CBG | H9 | 109.5° | 109.5° |
| H17 | CBB | H18 | 109.5° | 109.4° |
| H17 | CBB | H19 | 109.5° | 109.5° |
| H18 | CBB | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | CAT | OAV | CAQ | 179.9° | 180.0° |
| OAU | CAT | CAQ | CAP | 10.8° | 0.0° |
| OAU | CAT | CAQ | CAR | 168.9° | 179.8° |
| OAU | CAT | OAV | H13 | 0.0° | 0.0° |
| OAV | CAT | CAQ | CAP | 169.0° | 180.0° |
| OAV | CAT | CAQ | CAR | 11.2° | 0.3° |
| CAT | CAQ | CAP | CAR | 179.8° | 179.7° |
| CAT | CAQ | CAP | CAO | 179.7° | 180.0° |
| CAT | CAQ | CAR | CAM | 178.9° | 179.8° |
| CAT | CAQ | CAR | H12 | 1.2° | 0.2° |
| CAQ | CAT | OAV | H13 | 179.9° | 180.0° |
| CAT | CAQ | CAP | H14 | 0.3° | 0.2° |
| CAQ | CAP | CAO | H14 | 180.0° | 179.8° |
| CAP | CAQ | CAR | CAM | 0.9° | 0.0° |
| CAQ | CAP | CAO | CAW | 179.5° | 180.0° |
| CAQ | CAP | CAO | CAN | 0.4° | 0.5° |
| CAP | CAQ | CAR | H12 | 179.1° | 180.0° |
| CAR | CAQ | CAP | CAO | 0.1° | 0.3° |
| CAQ | CAR | CAM | H12 | 180.0° | 180.0° |
| CAQ | CAR | CAM | CAN | 1.2° | 0.0° |
| CAQ | CAR | CAM | NAL | 178.1° | 179.7° |
| CAR | CAQ | CAP | H14 | 179.9° | 180.0° |
| CAP | CAO | CAW | CAX | 37.3° | 129.7° |
| CAP | CAO | CAW | CAN | 179.9° | 179.5° |
| CAP | CAO | CAW | CBA | 142.3° | 50.0° |
| CAP | CAO | CAN | CAM | 0.1° | 0.5° |
| CAP | CAO | CAN | FAS | 179.6° | 179.5° |
| NAY | CAX | CAW | H16 | 180.0° | 179.8° |
| NAY | CAX | CAW | CAO | 179.5° | 180.0° |
| NAY | CAX | CAW | CBA | 0.1° | 0.3° |
| CAX | NAY | NAZ | CBA | 0.7° | 0.0° |
| CAX | NAY | NAZ | CBB | 179.9° | 180.0° |
| CAW | CAX | NAY | NAZ | 0.5° | 0.2° |
| CAX | CAW | CAO | CBA | 179.5° | 179.7° |
| CAX | CAW | CAO | CAN | 142.6° | 50.8° |
| CAX | CAW | CBA | NAZ | 0.3° | 0.2° |
| CAX | CAW | CBA | H15 | 179.7° | 179.7° |
| NAY | NAZ | CBA | CAW | 0.7° | 0.1° |
| NAY | NAZ | CBA | CBB | 179.3° | 180.0° |
| NAY | NAZ | CBA | H15 | 179.3° | 179.8° |
| NAZ | NAY | CAX | H16 | 179.5° | 180.0° |
| NAY | NAZ | CBB | H17 | 0.0° | 90.0° |
| NAY | NAZ | CBB | H18 | 120.0° | 150.1° |
| NAY | NAZ | CBB | H19 | 120.0° | 30.1° |
| CAR | CAM | CAN | CAO | 0.7° | 0.2° |
| CAR | CAM | CAN | NAL | 176.7° | 179.7° |
| CAR | CAM | CAN | FAS | 178.8° | 179.7° |
| CAR | CAM | NAL | CAJ | 122.0° | 34.7° |
| CAR | CAM | NAL | H11 | 58.1° | 145.3° |
| CAO | CAW | CBA | NAZ | 179.9° | 180.0° |
| CAW | CAO | CAN | CAM | 179.8° | 180.0° |
| CAW | CAO | CAN | FAS | 0.4° | 0.0° |
| CAW | CAO | CAP | H14 | 0.5° | 0.2° |
| CAO | CAW | CBA | H15 | 0.0° | 0.0° |
| CAO | CAW | CAX | H16 | 0.5° | 0.2° |
| CAN | CAO | CAW | CBA | 37.8° | 129.5° |
| CAO | CAN | CAM | FAS | 179.5° | 180.0° |
| CAO | CAN | CAM | NAL | 177.4° | 180.0° |
| CAN | CAO | CAP | H14 | 179.6° | 179.7° |
| CAW | CBA | NAZ | H15 | 180.0° | 180.0° |
| CAW | CBA | NAZ | CBB | 180.0° | 179.9° |
| CBA | CAW | CAX | H16 | 179.9° | 180.0° |
| CBA | NAZ | CBB | H17 | 179.3° | 90.0° |
| CBA | NAZ | CBB | H18 | 60.7° | 30.0° |
| CBA | NAZ | CBB | H19 | 59.3° | 149.9° |
| CBB | NAZ | CBA | H15 | 0.0° | 0.2° |
| NAZ | CBB | H17 | H18 | 120.0° | 120.0° |
| NAZ | CBB | H17 | H19 | 120.0° | 120.1° |
| NAZ | CBB | H18 | H19 | 120.0° | 120.0° |
| CAN | CAM | NAL | CAJ | 61.3° | 145.0° |
| CAN | CAM | NAL | H11 | 118.7° | 35.0° |
| CAN | CAM | CAR | H12 | 178.8° | 180.0° |
| NAL | CAM | CAN | FAS | 2.1° | 0.0° |
| CAM | NAL | CAJ | H11 | 180.0° | 180.0° |
| CAM | NAL | CAJ | OAK | 0.8° | 4.5° |
| CAM | NAL | CAJ | CAI | 175.9° | 175.5° |
| NAL | CAM | CAR | H12 | 1.9° | 0.3° |
| NAL | CAJ | OAK | CAI | 176.6° | 180.0° |
| NAL | CAJ | CAI | CAH | 28.0° | 0.1° |
| NAL | CAJ | CAI | CAE | 150.7° | 179.8° |
| OAK | CAJ | CAI | CAH | 155.2° | 180.0° |
| OAK | CAJ | CAI | CAE | 26.1° | 0.2° |
| OAK | CAJ | NAL | H11 | 179.2° | 175.5° |
| CAJ | CAI | CAH | CAE | 179.0° | 179.9° |
| CAJ | CAI | CAH | NAG | 178.9° | 180.0° |
| CAJ | CAI | CAE | CAD | 179.9° | 179.9° |
| CAJ | CAI | CAE | CAF | 1.1° | 0.0° |
| CAJ | CAI | CAH | H4 | 1.1° | 0.0° |
| CAI | CAJ | NAL | H11 | 4.1° | 4.5° |
| CAI | CAH | NAG | H4 | 180.0° | 180.0° |
| CAI | CAH | NAG | CBC | 177.2° | 180.0° |
| CAI | CAH | NAG | CAD | 1.1° | 0.3° |
| CAH | CAI | CAE | CAD | 1.0° | 0.0° |
| CAH | CAI | CAE | CAF | 180.0° | 179.9° |
| NAG | CAH | CAI | CAE | 0.1° | 0.2° |
| CAH | NAG | CBC | CBD | 1.6° | 0.3° |
| CAH | NAG | CBC | CAD | 175.4° | 179.7° |
| CAH | NAG | CAD | CAE | 1.7° | 0.3° |
| CAH | NAG | CBC | OBE | 172.0° | 179.7° |
| CAH | NAG | CAD | CAC | 179.3° | 179.7° |
| CAI | CAE | CAD | NAG | 1.7° | 0.2° |
| CAI | CAE | CAD | CAF | 179.2° | 179.9° |
| CAI | CAE | CAD | CAC | 179.6° | 179.8° |
| CAI | CAE | CAF | CAA | 179.9° | 179.8° |
| CAE | CAI | CAH | H4 | 179.9° | 179.9° |
| CAI | CAE | CAF | H10 | 0.1° | 0.2° |
| CBD | CBC | NAG | OBE | 170.4° | 180.0° |
| CBD | CBC | NAG | CAD | 173.8° | 180.0° |
| CBC | CBD | H1 | H2 | 120.0° | 120.0° |
| CBC | CBD | H1 | H3 | 120.0° | 120.1° |
| CBC | CBD | H2 | H3 | 120.0° | 120.0° |
| CBC | NAG | CAD | CAE | 177.9° | 180.0° |
| CBC | NAG | CAD | CAC | 4.5° | 0.0° |
| NAG | CBC | CBD | H1 | 170.9° | 180.0° |
| NAG | CBC | CBD | H2 | 50.9° | 60.1° |
| NAG | CBC | CBD | H3 | 69.2° | 60.0° |
| CBC | NAG | CAH | H4 | 2.8° | 0.1° |
| NAG | CAD | CAE | CAC | 177.9° | 180.0° |
| NAG | CAD | CAE | CAF | 179.1° | 180.0° |
| CAD | NAG | CBC | OBE | 3.4° | 0.0° |
| NAG | CAD | CAC | CAB | 177.8° | 180.0° |
| CAD | NAG | CAH | H4 | 178.9° | 179.8° |
| NAG | CAD | CAC | H5 | 2.2° | 0.0° |
| CAD | CAE | CAF | CAA | 1.2° | 0.1° |
| CAE | CAD | CAC | CAB | 0.5° | 0.0° |
| CAE | CAD | CAC | H5 | 179.5° | 180.0° |
| CAD | CAE | CAF | H10 | 178.8° | 180.0° |
| CAF | CAE | CAD | CAC | 1.2° | 0.1° |
| CAE | CAF | CAA | H10 | 180.0° | 179.9° |
| CAE | CAF | CAA | CAB | 0.4° | 0.1° |
| CAE | CAF | CAA | OBF | 179.0° | 179.9° |
| OBE | CBC | CBD | H1 | 0.0° | 0.0° |
| OBE | CBC | CBD | H2 | 120.0° | 120.0° |
| OBE | CBC | CBD | H3 | 120.0° | 120.0° |
| CAD | CAC | CAB | H5 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.4° | 0.0° |
| CAD | CAC | CAB | H6 | 179.6° | 180.0° |
| CAF | CAA | CAB | CAC | 0.4° | 0.0° |
| CAF | CAA | CAB | OBF | 178.8° | 180.0° |
| CAF | CAA | OBF | CBG | 15.2° | 180.0° |
| CAF | CAA | CAB | H6 | 179.6° | 180.0° |
| CAC | CAB | CAA | H6 | 180.0° | 179.9° |
| CAC | CAB | CAA | OBF | 178.4° | 180.0° |
| CAB | CAA | OBF | CBG | 166.2° | 0.0° |
| CAA | CAB | CAC | H5 | 179.6° | 180.0° |
| CAB | CAA | CAF | H10 | 179.6° | 180.0° |
| OBF | CAA | CAB | H6 | 1.6° | 0.0° |
| CAA | OBF | CBG | H7 | 180.0° | 180.0° |
| CAA | OBF | CBG | H8 | 60.0° | 60.0° |
| CAA | OBF | CBG | H9 | 60.0° | 60.0° |
| OBF | CAA | CAF | H10 | 1.0° | 0.0° |
| OBF | CBG | H7 | H8 | 120.0° | 120.0° |
| OBF | CBG | H7 | H9 | 120.0° | 120.0° |
| OBF | CBG | H8 | H9 | 120.0° | 120.0° |
| H1 | CBD | H2 | H3 | 119.9° | 120.0° |
| H5 | CAC | CAB | H6 | 0.4° | 0.1° |
| H7 | CBG | H8 | H9 | 119.9° | 120.0° |
| H17 | CBB | H18 | H19 | 120.0° | 119.9° |
