E3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAM | sing | 1.53Å | 1.53Å | |
| CAM | OAR | sing | 1.43Å | 1.43Å | |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| OAR | CAW | sing | 1.36Å | 1.37Å | |
| CAW | CAX | doub | 1.40Å | 1.40Å | Aromatic |
| OAC | CAS | doub | 1.21Å | 1.24Å | |
| CAT | CAS | sing | 1.47Å | 1.41Å | |
| CAT | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAS | CAB | sing | 1.51Å | 1.54Å | |
| CAX | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAX | CAU | sing | 1.48Å | 1.41Å | |
| CAU | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| FAE | CAZ | sing | 1.40Å | 1.31Å | |
| CAQ | CAZ | sing | 1.53Å | 1.52Å | |
| CAQ | NAY | sing | 1.47Å | 1.48Å | |
| CAG | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | NAY | sing | 1.40Å | 1.35Å | |
| CAV | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAP | sing | 1.53Å | 1.52Å | |
| CAZ | FAD | sing | 1.40Å | 1.37Å | |
| NAY | CAO | sing | 1.47Å | 1.48Å | |
| CAP | CAN | sing | 1.53Å | 1.52Å | |
| CAO | CAN | sing | 1.53Å | 1.52Å | |
| CAF | CAI | sing | 1.38Å | 1.39Å | 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 | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAP | H20 | sing | 1.09Å | 1.10Å | |
| CAP | H21 | sing | 1.09Å | 1.10Å | |
| CAQ | H22 | sing | 1.09Å | 1.10Å | |
| CAQ | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAM | OAR | 109.0° | 109.4° |
| CAM | CAA | H1 | 109.5° | 109.5° |
| CAM | CAA | H2 | 109.5° | 109.5° |
| CAM | CAA | H3 | 109.5° | 109.4° |
| CAA | CAM | H14 | 109.6° | 109.5° |
| CAA | CAM | H15 | 109.6° | 109.4° |
| CAM | OAR | CAW | 113.0° | 117.0° |
| OAR | CAM | H14 | 109.6° | 109.5° |
| OAR | CAM | H15 | 109.6° | 109.5° |
| CAH | CAJ | CAW | 120.4° | 120.2° |
| CAJ | CAH | CAT | 119.9° | 120.2° |
| CAJ | CAH | H9 | 120.1° | 119.9° |
| CAH | CAJ | H11 | 119.8° | 119.9° |
| CAJ | CAW | OAR | 122.1° | 120.0° |
| CAJ | CAW | CAX | 121.0° | 120.1° |
| CAW | CAJ | H11 | 119.8° | 119.9° |
| CAH | CAT | CAS | 118.9° | 120.1° |
| CAH | CAT | CAL | 119.0° | 119.9° |
| CAT | CAH | H9 | 120.0° | 119.9° |
| OAR | CAW | CAX | 116.9° | 119.9° |
| CAW | CAX | CAL | 118.0° | 119.9° |
| CAW | CAX | CAU | 122.8° | 120.1° |
| OAC | CAS | CAT | 120.9° | 120.0° |
| OAC | CAS | CAB | 119.8° | 119.9° |
| CAS | CAT | CAL | 122.1° | 120.0° |
| CAT | CAS | CAB | 118.7° | 120.0° |
| CAT | CAL | CAX | 121.8° | 119.8° |
| CAT | CAL | H13 | 119.1° | 120.1° |
| CAS | CAB | H4 | 109.5° | 109.4° |
| CAS | CAB | H5 | 109.5° | 109.5° |
| CAS | CAB | H6 | 109.5° | 109.4° |
| CAL | CAX | CAU | 119.1° | 120.1° |
| CAX | CAL | H13 | 119.1° | 120.1° |
| CAX | CAU | CAK | 119.6° | 120.2° |
| CAX | CAU | CAG | 121.7° | 120.0° |
| CAK | CAU | CAG | 118.6° | 119.8° |
| CAU | CAK | CAV | 121.0° | 119.8° |
| CAU | CAK | H12 | 119.5° | 120.1° |
| CAU | CAG | CAF | 120.4° | 120.0° |
| CAU | CAG | H8 | 119.8° | 120.0° |
| CAK | CAV | NAY | 119.8° | 120.0° |
| CAK | CAV | CAI | 120.0° | 120.0° |
| CAV | CAK | H12 | 119.5° | 120.1° |
| FAE | CAZ | CAQ | 107.9° | 109.5° |
| FAE | CAZ | CAP | 110.2° | 109.5° |
| FAE | CAZ | FAD | 108.6° | 109.6° |
| CAZ | CAQ | NAY | 111.9° | 109.5° |
| CAQ | CAZ | CAP | 110.0° | 109.2° |
| CAQ | CAZ | FAD | 109.9° | 109.5° |
| CAZ | CAQ | H22 | 108.9° | 109.5° |
| CAZ | CAQ | H23 | 108.9° | 109.4° |
| CAQ | NAY | CAV | 120.3° | 111.0° |
| CAQ | NAY | CAO | 119.7° | 111.2° |
| NAY | CAQ | H22 | 108.8° | 109.5° |
| NAY | CAQ | H23 | 108.9° | 109.5° |
| CAG | CAF | CAI | 120.6° | 120.2° |
| CAG | CAF | H7 | 119.7° | 119.9° |
| CAF | CAG | H8 | 119.8° | 120.0° |
| NAY | CAV | CAI | 120.2° | 120.0° |
| CAV | NAY | CAO | 119.7° | 111.0° |
| CAV | CAI | CAF | 119.3° | 120.2° |
| CAV | CAI | H10 | 120.4° | 120.0° |
| CAP | CAZ | FAD | 110.1° | 109.5° |
| CAZ | CAP | CAN | 108.2° | 109.2° |
| CAZ | CAP | H20 | 109.8° | 109.6° |
| CAZ | CAP | H21 | 109.8° | 109.6° |
| NAY | CAO | CAN | 112.9° | 109.5° |
| NAY | CAO | H18 | 108.6° | 109.4° |
| NAY | CAO | H19 | 108.6° | 109.5° |
| CAP | CAN | CAO | 110.2° | 109.3° |
| CAP | CAN | H16 | 109.3° | 109.5° |
| CAP | CAN | H17 | 109.3° | 109.6° |
| CAN | CAP | H20 | 109.8° | 109.5° |
| CAN | CAP | H21 | 109.8° | 109.5° |
| CAO | CAN | H16 | 109.3° | 109.5° |
| CAO | CAN | H17 | 109.3° | 109.5° |
| CAN | CAO | H18 | 108.6° | 109.5° |
| CAN | CAO | H19 | 108.6° | 109.4° |
| CAI | CAF | H7 | 119.7° | 120.0° |
| CAF | CAI | H10 | 120.3° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.4° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H16 | CAN | H17 | 109.5° | 109.4° |
| H18 | CAO | H19 | 109.5° | 109.5° |
| H20 | CAP | H21 | 109.5° | 109.5° |
| H22 | CAQ | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAM | OAR | H14 | 119.9° | 120.0° |
| CAA | CAM | OAR | H15 | 119.9° | 120.0° |
| CAA | CAM | OAR | CAW | 99.8° | 179.9° |
| CAM | CAA | H1 | H2 | 120.0° | 120.0° |
| CAM | CAA | H1 | H3 | 120.0° | 119.9° |
| CAM | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAM | H14 | H15 | 120.2° | 120.0° |
| CAM | OAR | CAW | CAJ | 11.2° | 0.1° |
| CAM | OAR | CAW | CAX | 169.6° | 180.0° |
| OAR | CAM | CAA | H1 | 180.0° | 60.0° |
| OAR | CAM | CAA | H2 | 60.0° | 60.0° |
| OAR | CAM | CAA | H3 | 60.0° | 179.9° |
| OAR | CAM | H14 | H15 | 120.2° | 120.1° |
| CAH | CAJ | CAW | H11 | 180.0° | 180.0° |
| CAJ | CAH | CAT | H9 | 180.0° | 179.6° |
| CAH | CAJ | CAW | OAR | 179.7° | 179.9° |
| CAH | CAJ | CAW | CAX | 0.6° | 0.0° |
| CAJ | CAH | CAT | CAS | 178.2° | 179.7° |
| CAJ | CAH | CAT | CAL | 0.5° | 0.4° |
| CAW | CAJ | CAH | CAT | 0.3° | 0.1° |
| CAJ | CAW | OAR | CAX | 179.1° | 179.9° |
| CAJ | CAW | CAX | CAL | 1.1° | 0.3° |
| CAJ | CAW | CAX | CAU | 178.9° | 180.0° |
| CAW | CAJ | CAH | H9 | 179.7° | 179.7° |
| CAH | CAT | CAS | OAC | 5.9° | 180.0° |
| CAH | CAT | CAS | CAL | 177.6° | 179.9° |
| CAH | CAT | CAS | CAB | 177.3° | 0.0° |
| CAH | CAT | CAL | CAX | 1.0° | 0.6° |
| CAT | CAH | CAJ | H11 | 179.7° | 180.0° |
| CAH | CAT | CAL | H13 | 179.0° | 180.0° |
| OAR | CAW | CAX | CAL | 179.7° | 179.8° |
| OAR | CAW | CAX | CAU | 2.0° | 0.0° |
| OAR | CAW | CAJ | H11 | 0.3° | 0.1° |
| CAW | OAR | CAM | H14 | 140.3° | 60.1° |
| CAW | OAR | CAM | H15 | 20.1° | 59.9° |
| CAW | CAX | CAL | CAT | 1.3° | 0.6° |
| CAW | CAX | CAL | CAU | 177.8° | 179.7° |
| CAW | CAX | CAU | CAK | 60.7° | 130.0° |
| CAW | CAX | CAU | CAG | 122.5° | 50.3° |
| CAX | CAW | CAJ | H11 | 179.4° | 180.0° |
| CAW | CAX | CAL | H13 | 178.7° | 180.0° |
| OAC | CAS | CAT | CAB | 171.5° | 180.0° |
| OAC | CAS | CAT | CAL | 171.7° | 0.0° |
| OAC | CAS | CAB | H4 | 0.0° | 120.1° |
| OAC | CAS | CAB | H5 | 120.0° | 0.0° |
| OAC | CAS | CAB | H6 | 120.0° | 120.0° |
| CAS | CAT | CAL | CAX | 178.6° | 179.4° |
| CAT | CAS | CAB | H4 | 171.6° | 59.9° |
| CAT | CAS | CAB | H5 | 51.6° | 180.0° |
| CAT | CAS | CAB | H6 | 68.5° | 60.0° |
| CAS | CAT | CAH | H9 | 1.8° | 0.1° |
| CAS | CAT | CAL | H13 | 1.4° | 0.1° |
| CAL | CAT | CAS | CAB | 0.3° | 180.0° |
| CAT | CAL | CAX | H13 | 180.0° | 179.4° |
| CAT | CAL | CAX | CAU | 179.1° | 179.7° |
| CAL | CAT | CAH | H9 | 179.5° | 180.0° |
| CAS | CAB | H4 | H5 | 120.0° | 120.1° |
| CAS | CAB | H4 | H6 | 120.0° | 119.9° |
| CAS | CAB | H5 | H6 | 120.0° | 120.0° |
| CAL | CAX | CAU | CAK | 117.0° | 50.2° |
| CAL | CAX | CAU | CAG | 59.8° | 129.5° |
| CAX | CAU | CAK | CAG | 176.9° | 179.7° |
| CAX | CAU | CAK | CAV | 178.2° | 180.0° |
| CAX | CAU | CAG | CAF | 178.6° | 179.7° |
| CAX | CAU | CAG | H8 | 1.4° | 0.2° |
| CAX | CAU | CAK | H12 | 1.8° | 0.0° |
| CAU | CAX | CAL | H13 | 0.8° | 0.3° |
| CAU | CAK | CAV | H12 | 180.0° | 180.0° |
| CAK | CAU | CAG | CAF | 1.7° | 0.0° |
| CAU | CAK | CAV | NAY | 178.4° | 180.0° |
| CAU | CAK | CAV | CAI | 0.1° | 0.5° |
| CAK | CAU | CAG | H8 | 178.3° | 179.9° |
| CAG | CAU | CAK | CAV | 1.3° | 0.3° |
| CAU | CAG | CAF | H8 | 180.0° | 179.9° |
| CAU | CAG | CAF | CAI | 1.1° | 0.0° |
| CAU | CAG | CAF | H7 | 178.9° | 179.7° |
| CAG | CAU | CAK | H12 | 178.7° | 179.7° |
| CAK | CAV | NAY | CAQ | 14.5° | 180.0° |
| CAK | CAV | NAY | CAI | 178.5° | 179.5° |
| CAK | CAV | NAY | CAO | 159.3° | 55.8° |
| CAK | CAV | CAI | CAF | 0.6° | 0.5° |
| CAK | CAV | CAI | H10 | 179.5° | 179.4° |
| FAE | CAZ | CAQ | CAP | 120.3° | 119.9° |
| FAE | CAZ | CAQ | FAD | 118.3° | 120.2° |
| FAE | CAZ | CAQ | NAY | 171.8° | 179.1° |
| FAE | CAZ | CAP | FAD | 119.8° | 120.2° |
| FAE | CAZ | CAP | CAN | 176.2° | 177.6° |
| FAE | CAZ | CAP | H20 | 56.4° | 57.6° |
| FAE | CAZ | CAP | H21 | 64.0° | 62.5° |
| FAE | CAZ | CAQ | H22 | 51.5° | 59.0° |
| FAE | CAZ | CAQ | H23 | 67.8° | 60.9° |
| CAZ | CAQ | NAY | H22 | 120.4° | 120.0° |
| CAZ | CAQ | NAY | H23 | 120.4° | 120.0° |
| CAZ | CAQ | NAY | CAV | 147.6° | 174.1° |
| CAQ | CAZ | CAP | FAD | 121.3° | 119.9° |
| CAZ | CAQ | NAY | CAO | 38.7° | 61.8° |
| CAQ | CAZ | CAP | CAN | 65.0° | 57.7° |
| CAQ | CAZ | CAP | H20 | 175.3° | 62.3° |
| CAQ | CAZ | CAP | H21 | 54.8° | 177.6° |
| CAZ | CAQ | H22 | H23 | 118.9° | 120.0° |
| CAQ | NAY | CAV | CAO | 173.8° | 124.2° |
| CAQ | NAY | CAV | CAI | 167.0° | 0.5° |
| NAY | CAQ | CAZ | CAP | 51.6° | 59.2° |
| NAY | CAQ | CAZ | FAD | 69.9° | 60.8° |
| CAQ | NAY | CAO | CAN | 37.0° | 61.7° |
| CAQ | NAY | CAO | H18 | 83.5° | 178.3° |
| CAQ | NAY | CAO | H19 | 157.5° | 58.3° |
| NAY | CAQ | H22 | H23 | 118.9° | 120.0° |
| CAG | CAF | CAI | CAV | 0.1° | 0.2° |
| CAG | CAF | CAI | H7 | 180.0° | 179.8° |
| CAG | CAF | CAI | H10 | 179.9° | 179.7° |
| CAV | NAY | CAO | CAN | 149.2° | 174.2° |
| NAY | CAV | CAI | CAF | 179.1° | 180.0° |
| NAY | CAV | CAI | H10 | 0.9° | 0.1° |
| NAY | CAV | CAK | H12 | 1.6° | 0.0° |
| CAV | NAY | CAO | H18 | 90.3° | 54.2° |
| CAV | NAY | CAO | H19 | 28.7° | 65.9° |
| CAV | NAY | CAQ | H22 | 92.1° | 65.8° |
| CAV | NAY | CAQ | H23 | 27.2° | 54.1° |
| CAI | CAV | NAY | CAO | 19.3° | 124.7° |
| CAV | CAI | CAF | H10 | 180.0° | 179.9° |
| CAV | CAI | CAF | H7 | 179.9° | 180.0° |
| CAI | CAV | CAK | H12 | 179.9° | 179.5° |
| CAZ | CAP | CAN | H20 | 119.8° | 120.0° |
| CAZ | CAP | CAN | H21 | 119.8° | 119.9° |
| CAZ | CAP | CAN | CAO | 62.7° | 57.7° |
| CAZ | CAP | CAN | H16 | 57.4° | 177.6° |
| CAZ | CAP | CAN | H17 | 177.2° | 62.3° |
| CAZ | CAP | H20 | H21 | 120.6° | 120.2° |
| CAP | CAZ | CAQ | H22 | 68.8° | 60.8° |
| CAP | CAZ | CAQ | H23 | 172.0° | 179.2° |
| FAD | CAZ | CAP | CAN | 56.4° | 62.3° |
| FAD | CAZ | CAP | H20 | 63.4° | 177.8° |
| FAD | CAZ | CAP | H21 | 176.2° | 57.7° |
| FAD | CAZ | CAQ | H22 | 169.8° | 179.2° |
| FAD | CAZ | CAQ | H23 | 50.5° | 59.3° |
| NAY | CAO | CAN | CAP | 47.9° | 59.2° |
| NAY | CAO | CAN | H18 | 120.5° | 120.0° |
| NAY | CAO | CAN | H19 | 120.5° | 120.0° |
| NAY | CAO | CAN | H16 | 72.2° | 179.2° |
| NAY | CAO | CAN | H17 | 168.0° | 60.9° |
| NAY | CAO | H18 | H19 | 118.4° | 120.0° |
| CAO | NAY | CAQ | H22 | 81.7° | 58.3° |
| CAO | NAY | CAQ | H23 | 159.1° | 178.2° |
| CAP | CAN | CAO | H16 | 120.1° | 120.0° |
| CAP | CAN | CAO | H17 | 120.1° | 120.0° |
| CAP | CAN | H16 | H17 | 119.7° | 120.1° |
| CAP | CAN | CAO | H18 | 72.7° | 179.2° |
| CAP | CAN | CAO | H19 | 168.4° | 60.8° |
| CAN | CAP | H20 | H21 | 120.6° | 120.1° |
| CAO | CAN | H16 | H17 | 119.7° | 120.0° |
| CAN | CAO | H18 | H19 | 118.4° | 120.0° |
| CAO | CAN | CAP | H20 | 177.5° | 62.3° |
| CAO | CAN | CAP | H21 | 57.1° | 177.6° |
| CAI | CAF | CAG | H8 | 178.9° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAM | H14 | 60.1° | 60.0° |
| H1 | CAA | CAM | H15 | 60.1° | 179.9° |
| H2 | CAA | CAM | H14 | 59.9° | 180.0° |
| H2 | CAA | CAM | H15 | 179.9° | 60.0° |
| H3 | CAA | CAM | H14 | 179.9° | 60.0° |
| H3 | CAA | CAM | H15 | 59.9° | 60.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAF | CAG | H8 | 1.1° | 0.2° |
| H7 | CAF | CAI | H10 | 0.1° | 0.1° |
| H9 | CAH | CAJ | H11 | 0.3° | 0.3° |
| H16 | CAN | CAO | H18 | 167.2° | 60.9° |
| H16 | CAN | CAO | H19 | 48.3° | 59.2° |
| H16 | CAN | CAP | H20 | 62.4° | 57.7° |
| H16 | CAN | CAP | H21 | 177.2° | 62.4° |
| H17 | CAN | CAO | H18 | 47.4° | 59.1° |
| H17 | CAN | CAO | H19 | 71.5° | 179.1° |
| H17 | CAN | CAP | H20 | 57.4° | 177.7° |
| H17 | CAN | CAP | H21 | 63.0° | 57.6° |
