E2C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAF | doub | 1.38Å | 1.32Å | Aromatic |
| CAI | CAU | sing | 1.39Å | 1.37Å | Aromatic |
| CAG | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| OAR | CAU | sing | 1.36Å | 1.37Å | |
| OAR | CAT | sing | 1.36Å | 1.36Å | |
| CAF | CAS | sing | 1.38Å | 1.36Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAW | doub | 1.39Å | 1.38Å | Aromatic |
| CAT | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| CAS | CLC | sing | 1.74Å | 1.71Å | |
| CAS | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | NAY | sing | 1.40Å | 1.33Å | |
| CAV | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | NAY | sing | 1.40Å | 1.37Å | |
| NAY | CAQ | sing | 1.47Å | 1.55Å | |
| CAQ | CAO | sing | 1.53Å | 1.51Å | |
| CAO | CAM | sing | 1.53Å | 1.56Å | |
| CAM | CAN | sing | 1.53Å | 1.52Å | |
| CAN | CAP | sing | 1.53Å | 1.56Å | |
| CAP | NAX | sing | 1.47Å | 1.53Å | |
| CAK | NAX | sing | 1.47Å | 1.47Å | |
| CAK | CAA | sing | 1.53Å | 1.55Å | |
| NAX | CAL | sing | 1.47Å | 1.47Å | |
| CAB | CAL | sing | 1.53Å | 1.57Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAQ | H20 | sing | 1.09Å | 1.10Å | |
| CAQ | H21 | sing | 1.09Å | 1.10Å | |
| CAJ | H22 | sing | 1.08Å | 1.08Å | |
| CAF | H23 | sing | 1.08Å | 1.08Å | |
| CAI | H24 | sing | 1.08Å | 1.08Å | |
| CAH | H25 | sing | 1.08Å | 1.08Å | |
| CAE | H26 | sing | 1.08Å | 1.08Å | |
| CAD | H27 | sing | 1.08Å | 1.08Å | |
| CAG | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAI | CAU | 118.4° | 120.1° |
| CAI | CAF | CAS | 119.0° | 120.4° |
| CAI | CAF | H23 | 120.5° | 119.9° |
| CAF | CAI | H24 | 120.8° | 120.0° |
| CAI | CAU | OAR | 116.3° | 120.1° |
| CAI | CAU | CAW | 123.8° | 119.5° |
| CAU | CAI | H24 | 120.8° | 119.9° |
| CAD | CAG | CAT | 121.1° | 120.0° |
| CAG | CAD | CAE | 116.2° | 120.4° |
| CAG | CAD | H27 | 121.9° | 119.8° |
| CAD | CAG | H28 | 119.5° | 120.0° |
| CAG | CAT | OAR | 119.8° | 120.0° |
| CAG | CAT | CAV | 123.5° | 119.5° |
| CAT | CAG | H28 | 119.4° | 120.1° |
| CAU | OAR | CAT | 121.6° | 119.7° |
| OAR | CAU | CAW | 119.8° | 120.5° |
| OAR | CAT | CAV | 116.7° | 120.5° |
| CAF | CAS | CLC | 116.1° | 120.0° |
| CAF | CAS | CAJ | 125.0° | 120.0° |
| CAS | CAF | H23 | 120.5° | 119.8° |
| CAD | CAE | CAH | 123.2° | 120.0° |
| CAD | CAE | H26 | 118.4° | 120.0° |
| CAE | CAD | H27 | 121.9° | 119.8° |
| CAU | CAW | CAJ | 118.0° | 120.3° |
| CAU | CAW | NAY | 120.1° | 119.2° |
| CAT | CAV | CAH | 115.1° | 120.3° |
| CAT | CAV | NAY | 121.5° | 119.1° |
| CLC | CAS | CAJ | 118.9° | 120.0° |
| CAS | CAJ | CAW | 115.6° | 119.8° |
| CAS | CAJ | H22 | 122.2° | 120.1° |
| CAE | CAH | CAV | 120.8° | 119.9° |
| CAE | CAH | H25 | 119.6° | 120.0° |
| CAH | CAE | H26 | 118.4° | 120.0° |
| CAJ | CAW | NAY | 121.8° | 120.5° |
| CAW | CAJ | H22 | 122.2° | 120.1° |
| CAW | NAY | CAV | 120.2° | 117.8° |
| CAW | NAY | CAQ | 116.9° | 121.2° |
| CAH | CAV | NAY | 123.4° | 120.6° |
| CAV | CAH | H25 | 119.6° | 120.1° |
| CAV | NAY | CAQ | 121.0° | 121.1° |
| NAY | CAQ | CAO | 108.6° | 109.5° |
| NAY | CAQ | H20 | 109.7° | 109.4° |
| NAY | CAQ | H21 | 109.7° | 109.5° |
| CAQ | CAO | CAM | 112.3° | 109.5° |
| CAQ | CAO | H18 | 108.7° | 109.4° |
| CAQ | CAO | H19 | 108.7° | 109.5° |
| CAO | CAQ | H20 | 109.7° | 109.5° |
| CAO | CAQ | H21 | 109.7° | 109.5° |
| CAO | CAM | CAN | 110.1° | 109.5° |
| CAO | CAM | H16 | 109.3° | 109.5° |
| CAO | CAM | H17 | 109.3° | 109.5° |
| CAM | CAO | H18 | 108.7° | 109.5° |
| CAM | CAO | H19 | 108.8° | 109.5° |
| CAM | CAN | CAP | 111.1° | 109.5° |
| CAM | CAN | H14 | 109.1° | 109.5° |
| CAM | CAN | H15 | 109.0° | 109.4° |
| CAN | CAM | H16 | 109.3° | 109.5° |
| CAN | CAM | H17 | 109.3° | 109.4° |
| CAN | CAP | NAX | 109.9° | 109.5° |
| CAN | CAP | H12 | 109.3° | 109.5° |
| CAN | CAP | H13 | 109.4° | 109.5° |
| CAP | CAN | H14 | 109.0° | 109.5° |
| CAP | CAN | H15 | 109.1° | 109.5° |
| CAP | NAX | CAK | 108.3° | 111.0° |
| CAP | NAX | CAL | 104.5° | 111.0° |
| NAX | CAP | H12 | 109.4° | 109.5° |
| NAX | CAP | H13 | 109.3° | 109.5° |
| NAX | CAK | CAA | 119.0° | 109.5° |
| CAK | NAX | CAL | 118.7° | 111.0° |
| NAX | CAK | H4 | 107.0° | 109.5° |
| NAX | CAK | H5 | 107.0° | 109.4° |
| CAK | CAA | H1 | 109.5° | 109.4° |
| CAK | CAA | H2 | 109.5° | 109.5° |
| CAK | CAA | H3 | 109.5° | 109.5° |
| CAA | CAK | H4 | 107.0° | 109.5° |
| CAA | CAK | H5 | 107.0° | 109.5° |
| NAX | CAL | CAB | 111.4° | 109.5° |
| NAX | CAL | H7 | 109.0° | 109.4° |
| NAX | CAL | H8 | 109.0° | 109.5° |
| CAB | CAL | H7 | 109.0° | 109.4° |
| CAB | CAL | H8 | 109.0° | 109.5° |
| CAL | CAB | H9 | 109.5° | 109.5° |
| CAL | CAB | H10 | 109.5° | 109.5° |
| CAL | CAB | H11 | 109.5° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAK | H5 | 109.5° | 109.5° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H9 | CAB | H11 | 109.5° | 109.5° |
| H10 | CAB | H11 | 109.5° | 109.4° |
| H12 | CAP | H13 | 109.5° | 109.4° |
| H14 | CAN | H15 | 109.5° | 109.5° |
| H16 | CAM | H17 | 109.5° | 109.5° |
| H18 | CAO | H19 | 109.5° | 109.5° |
| H20 | CAQ | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAI | CAU | H24 | 180.0° | 179.9° |
| CAF | CAI | CAU | OAR | 178.6° | 179.7° |
| CAI | CAF | CAS | H23 | 180.0° | 180.0° |
| CAF | CAI | CAU | CAW | 2.2° | 0.0° |
| CAI | CAF | CAS | CLC | 178.8° | 180.0° |
| CAI | CAF | CAS | CAJ | 1.1° | 0.0° |
| CAI | CAU | OAR | CAW | 179.2° | 179.7° |
| CAI | CAU | OAR | CAT | 179.1° | 165.0° |
| CAU | CAI | CAF | CAS | 3.2° | 0.1° |
| CAI | CAU | CAW | CAJ | 1.0° | 0.1° |
| CAI | CAU | CAW | NAY | 177.2° | 179.8° |
| CAU | CAI | CAF | H23 | 176.8° | 179.9° |
| CAD | CAG | CAT | H28 | 180.0° | 179.5° |
| CAD | CAG | CAT | OAR | 178.3° | 179.6° |
| CAG | CAD | CAE | H27 | 180.0° | 179.8° |
| CAD | CAG | CAT | CAV | 1.8° | 0.6° |
| CAG | CAD | CAE | CAH | 0.7° | 0.2° |
| CAG | CAD | CAE | H26 | 179.3° | 179.8° |
| CAG | CAT | OAR | CAU | 177.8° | 164.8° |
| CAG | CAT | OAR | CAV | 179.9° | 179.8° |
| CAT | CAG | CAD | CAE | 1.8° | 0.5° |
| CAG | CAT | CAV | CAH | 0.5° | 0.4° |
| CAG | CAT | CAV | NAY | 179.1° | 179.8° |
| CAT | CAG | CAD | H27 | 178.2° | 179.7° |
| CAU | OAR | CAT | CAV | 2.1° | 15.0° |
| OAR | CAU | CAW | CAJ | 178.1° | 179.6° |
| OAR | CAU | CAW | NAY | 2.0° | 0.5° |
| OAR | CAU | CAI | H24 | 1.4° | 0.4° |
| CAT | OAR | CAU | CAW | 1.7° | 15.3° |
| OAR | CAT | CAV | CAH | 179.6° | 179.8° |
| OAR | CAT | CAV | NAY | 0.9° | 0.1° |
| OAR | CAT | CAG | H28 | 1.7° | 0.1° |
| CAF | CAS | CLC | CAJ | 177.9° | 180.0° |
| CAF | CAS | CAJ | CAW | 2.1° | 0.1° |
| CAF | CAS | CAJ | H22 | 177.9° | 180.0° |
| CAS | CAF | CAI | H24 | 176.8° | 180.0° |
| CAD | CAE | CAH | H26 | 180.0° | 180.0° |
| CAD | CAE | CAH | CAV | 0.5° | 0.0° |
| CAD | CAE | CAH | H25 | 179.5° | 180.0° |
| CAE | CAD | CAG | H28 | 178.2° | 180.0° |
| CAU | CAW | CAJ | CAS | 3.0° | 0.1° |
| CAU | CAW | CAJ | NAY | 176.1° | 179.9° |
| CAU | CAW | NAY | CAV | 5.0° | 14.1° |
| CAU | CAW | NAY | CAQ | 159.2° | 166.1° |
| CAU | CAW | CAJ | H22 | 177.1° | 180.0° |
| CAW | CAU | CAI | H24 | 177.8° | 179.9° |
| CAT | CAV | CAH | CAE | 0.6° | 0.1° |
| CAT | CAV | NAY | CAW | 4.5° | 14.4° |
| CAT | CAV | CAH | NAY | 178.6° | 179.7° |
| CAT | CAV | NAY | CAQ | 159.0° | 165.9° |
| CAT | CAV | CAH | H25 | 179.4° | 179.9° |
| CAV | CAT | CAG | H28 | 178.2° | 179.9° |
| CLC | CAS | CAJ | CAW | 175.6° | 179.9° |
| CLC | CAS | CAJ | H22 | 4.4° | 0.0° |
| CLC | CAS | CAF | H23 | 1.2° | 0.1° |
| CAS | CAJ | CAW | H22 | 180.0° | 179.9° |
| CAS | CAJ | CAW | NAY | 179.0° | 179.8° |
| CAJ | CAS | CAF | H23 | 178.9° | 179.9° |
| CAE | CAH | CAV | H25 | 180.0° | 180.0° |
| CAE | CAH | CAV | NAY | 178.0° | 179.9° |
| CAH | CAE | CAD | H27 | 179.3° | 179.9° |
| CAJ | CAW | NAY | CAV | 179.0° | 165.8° |
| CAJ | CAW | NAY | CAQ | 16.8° | 13.9° |
| CAW | NAY | CAV | CAH | 176.9° | 165.9° |
| CAW | NAY | CAV | CAQ | 163.6° | 179.7° |
| CAW | NAY | CAQ | CAO | 107.3° | 90.0° |
| CAW | NAY | CAQ | H20 | 132.8° | 30.0° |
| CAW | NAY | CAQ | H21 | 12.5° | 150.0° |
| NAY | CAW | CAJ | H22 | 1.0° | 0.1° |
| CAH | CAV | NAY | CAQ | 19.5° | 13.9° |
| CAV | CAH | CAE | H26 | 179.5° | 180.0° |
| CAV | NAY | CAQ | CAO | 88.6° | 90.3° |
| CAV | NAY | CAQ | H20 | 31.3° | 149.7° |
| CAV | NAY | CAQ | H21 | 151.6° | 29.7° |
| NAY | CAV | CAH | H25 | 2.0° | 0.1° |
| NAY | CAQ | CAO | H20 | 119.9° | 120.0° |
| NAY | CAQ | CAO | H21 | 119.9° | 120.1° |
| NAY | CAQ | CAO | CAM | 147.2° | 180.0° |
| NAY | CAQ | CAO | H18 | 92.4° | 60.0° |
| NAY | CAQ | CAO | H19 | 26.7° | 59.9° |
| NAY | CAQ | H20 | H21 | 120.4° | 120.0° |
| CAQ | CAO | CAM | H18 | 120.4° | 119.9° |
| CAQ | CAO | CAM | H19 | 120.4° | 120.0° |
| CAQ | CAO | CAM | CAN | 87.0° | 180.0° |
| CAQ | CAO | CAM | H16 | 152.9° | 60.0° |
| CAQ | CAO | CAM | H17 | 33.1° | 60.0° |
| CAQ | CAO | H18 | H19 | 118.7° | 120.0° |
| CAO | CAQ | H20 | H21 | 120.4° | 120.0° |
| CAO | CAM | CAN | H16 | 120.1° | 120.0° |
| CAO | CAM | CAN | H17 | 120.1° | 120.0° |
| CAO | CAM | CAN | CAP | 158.5° | 180.0° |
| CAO | CAM | CAN | H14 | 81.3° | 60.0° |
| CAO | CAM | CAN | H15 | 38.3° | 60.0° |
| CAO | CAM | H16 | H17 | 119.7° | 120.0° |
| CAM | CAO | H18 | H19 | 118.7° | 120.0° |
| CAM | CAO | CAQ | H20 | 27.3° | 60.0° |
| CAM | CAO | CAQ | H21 | 92.9° | 60.0° |
| CAM | CAN | CAP | H14 | 120.2° | 120.0° |
| CAM | CAN | CAP | H15 | 120.2° | 120.0° |
| CAM | CAN | CAP | NAX | 114.5° | 178.9° |
| CAM | CAN | CAP | H12 | 5.6° | 61.1° |
| CAM | CAN | CAP | H13 | 125.5° | 58.9° |
| CAM | CAN | H14 | H15 | 119.2° | 120.0° |
| CAN | CAM | H16 | H17 | 119.7° | 120.0° |
| CAN | CAM | CAO | H18 | 33.4° | 60.0° |
| CAN | CAM | CAO | H19 | 152.6° | 60.0° |
| CAN | CAP | NAX | H12 | 120.0° | 120.0° |
| CAN | CAP | NAX | H13 | 120.1° | 120.0° |
| CAN | CAP | NAX | CAK | 95.7° | 164.1° |
| CAN | CAP | NAX | CAL | 136.8° | 71.9° |
| CAN | CAP | H12 | H13 | 119.8° | 120.0° |
| CAP | CAN | H14 | H15 | 119.3° | 120.0° |
| CAP | CAN | CAM | H16 | 38.4° | 60.0° |
| CAP | CAN | CAM | H17 | 81.4° | 60.0° |
| CAP | NAX | CAK | CAL | 118.8° | 124.0° |
| CAP | NAX | CAK | CAA | 59.1° | 72.0° |
| CAP | NAX | CAL | CAB | 83.4° | 170.0° |
| CAP | NAX | CAK | H4 | 179.6° | 168.0° |
| CAP | NAX | CAK | H5 | 62.2° | 48.0° |
| CAP | NAX | CAL | H7 | 156.3° | 70.0° |
| CAP | NAX | CAL | H8 | 36.8° | 50.0° |
| NAX | CAP | H12 | H13 | 119.8° | 120.0° |
| NAX | CAP | CAN | H14 | 125.3° | 58.9° |
| NAX | CAP | CAN | H15 | 5.7° | 61.1° |
| NAX | CAK | CAA | H4 | 121.3° | 120.0° |
| NAX | CAK | CAA | H5 | 121.3° | 120.0° |
| CAK | NAX | CAL | CAB | 155.8° | 66.0° |
| NAX | CAK | CAA | H1 | 180.0° | 60.1° |
| NAX | CAK | CAA | H2 | 60.0° | 59.9° |
| NAX | CAK | CAA | H3 | 60.0° | 179.9° |
| NAX | CAK | H4 | H5 | 115.7° | 120.0° |
| CAK | NAX | CAL | H7 | 35.5° | 54.0° |
| CAK | NAX | CAL | H8 | 83.9° | 174.0° |
| CAK | NAX | CAP | H12 | 24.3° | 75.8° |
| CAK | NAX | CAP | H13 | 144.2° | 44.1° |
| CAA | CAK | NAX | CAL | 59.7° | 164.0° |
| CAK | CAA | H1 | H2 | 120.0° | 120.0° |
| CAK | CAA | H1 | H3 | 120.0° | 120.0° |
| CAK | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAK | H4 | H5 | 115.7° | 120.0° |
| NAX | CAL | CAB | H7 | 120.3° | 120.0° |
| NAX | CAL | CAB | H8 | 120.3° | 120.1° |
| CAL | NAX | CAK | H4 | 61.7° | 44.0° |
| CAL | NAX | CAK | H5 | 179.0° | 76.0° |
| NAX | CAL | H7 | H8 | 119.1° | 120.0° |
| NAX | CAL | CAB | H9 | 180.0° | 179.9° |
| NAX | CAL | CAB | H10 | 60.0° | 60.0° |
| NAX | CAL | CAB | H11 | 60.0° | 59.9° |
| CAL | NAX | CAP | H12 | 103.2° | 48.2° |
| CAL | NAX | CAP | H13 | 16.8° | 168.1° |
| CAB | CAL | H7 | H8 | 119.1° | 120.0° |
| CAL | CAB | H9 | H10 | 120.0° | 120.0° |
| CAL | CAB | H9 | H11 | 120.0° | 120.0° |
| CAL | CAB | H10 | H11 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAK | H4 | 58.7° | 59.9° |
| H1 | CAA | CAK | H5 | 58.7° | 179.9° |
| H2 | CAA | CAK | H4 | 178.7° | 179.9° |
| H2 | CAA | CAK | H5 | 61.3° | 60.1° |
| H3 | CAA | CAK | H4 | 61.3° | 60.0° |
| H3 | CAA | CAK | H5 | 178.6° | 60.0° |
| H7 | CAL | CAB | H9 | 59.7° | 60.0° |
| H7 | CAL | CAB | H10 | 179.7° | 180.0° |
| H7 | CAL | CAB | H11 | 60.3° | 60.0° |
| H8 | CAL | CAB | H9 | 59.7° | 60.0° |
| H8 | CAL | CAB | H10 | 60.3° | 60.1° |
| H8 | CAL | CAB | H11 | 179.7° | 180.0° |
| H9 | CAB | H10 | H11 | 120.0° | 120.0° |
| H12 | CAP | CAN | H14 | 114.7° | 178.9° |
| H12 | CAP | CAN | H15 | 125.8° | 58.9° |
| H13 | CAP | CAN | H14 | 5.2° | 61.1° |
| H13 | CAP | CAN | H15 | 114.3° | 178.9° |
| H14 | CAN | CAM | H16 | 158.6° | 180.0° |
| H14 | CAN | CAM | H17 | 38.8° | 60.0° |
| H15 | CAN | CAM | H16 | 81.8° | 60.0° |
| H15 | CAN | CAM | H17 | 158.4° | 180.0° |
| H16 | CAM | CAO | H18 | 86.7° | 179.9° |
| H16 | CAM | CAO | H19 | 32.5° | 60.0° |
| H17 | CAM | CAO | H18 | 153.5° | 59.9° |
| H17 | CAM | CAO | H19 | 87.3° | 180.0° |
| H18 | CAO | CAQ | H20 | 147.7° | 180.0° |
| H18 | CAO | CAQ | H21 | 27.5° | 60.0° |
| H19 | CAO | CAQ | H20 | 93.1° | 60.0° |
| H19 | CAO | CAQ | H21 | 146.6° | 180.0° |
| H23 | CAF | CAI | H24 | 3.2° | 0.0° |
| H25 | CAH | CAE | H26 | 0.5° | 0.0° |
| H26 | CAE | CAD | H27 | 0.7° | 0.0° |
| H27 | CAD | CAG | H28 | 1.8° | 0.3° |
