A1ECB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | CAL | sing | 1.53Å | 1.46Å | |
| CAM | CAI | sing | 1.51Å | 1.33Å | |
| CAF | CAA | doub | 1.37Å | 1.37Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.33Å | Aromatic |
| CAL | NAK | sing | 1.46Å | 1.46Å | |
| CAA | CAB | sing | 1.39Å | 1.38Å | Aromatic |
| CAI | CAE | sing | 1.39Å | 1.32Å | Aromatic |
| CAI | CAH | doub | 1.37Å | 1.34Å | Aromatic |
| CAE | CAD | doub | 1.42Å | 1.33Å | Aromatic |
| NAK | CAJ | doub | 1.30Å | 1.32Å | |
| CAB | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAJ | sing | 1.47Å | 1.34Å | |
| CAH | NAG | sing | 1.37Å | 1.32Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.30Å | Aromatic |
| CAD | NAG | sing | 1.37Å | 1.32Å | Aromatic |
| CAJ | CAN | sing | 1.51Å | 1.42Å | |
| CAN | CAO | sing | 1.53Å | 1.47Å | |
| CAN | CAQ | sing | 1.53Å | 1.56Å | |
| CAN | CAP | sing | 1.53Å | 1.50Å | |
| CAO | H1 | sing | 1.09Å | 1.10Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| NAG | H17 | sing | 0.97Å | 1.00Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å | |
| CAA | H19 | sing | 1.08Å | 1.08Å | |
| CAB | H20 | sing | 1.08Å | 1.08Å | |
| CAC | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAM | CAI | 102.1° | 108.5° |
| CAM | CAL | NAK | 110.8° | 112.8° |
| CAM | CAL | H13 | 109.1° | 108.8° |
| CAM | CAL | H14 | 109.1° | 108.7° |
| CAL | CAM | H15 | 111.3° | 109.6° |
| CAL | CAM | H16 | 111.3° | 109.6° |
| CAM | CAI | CAE | 127.2° | 131.6° |
| CAM | CAI | CAH | 122.4° | 120.7° |
| CAI | CAM | H15 | 111.3° | 109.6° |
| CAI | CAM | H16 | 111.3° | 109.7° |
| CAA | CAF | CAE | 119.1° | 117.1° |
| CAF | CAA | CAB | 116.7° | 122.2° |
| CAA | CAF | H18 | 120.4° | 121.5° |
| CAF | CAA | H19 | 121.6° | 118.9° |
| CAF | CAE | CAI | 131.3° | 132.5° |
| CAF | CAE | CAD | 122.5° | 120.7° |
| CAE | CAF | H18 | 120.4° | 121.5° |
| CAL | NAK | CAJ | 113.3° | 123.8° |
| NAK | CAL | H13 | 109.1° | 108.8° |
| NAK | CAL | H14 | 109.1° | 108.8° |
| CAA | CAB | CAC | 122.1° | 122.2° |
| CAB | CAA | H19 | 121.7° | 118.9° |
| CAA | CAB | H20 | 119.0° | 118.9° |
| CAE | CAI | CAH | 110.3° | 107.7° |
| CAI | CAE | CAD | 106.1° | 106.8° |
| CAI | CAH | CAJ | 121.1° | 120.3° |
| CAI | CAH | NAG | 105.9° | 109.3° |
| CAE | CAD | CAC | 121.5° | 120.8° |
| CAE | CAD | NAG | 108.6° | 107.7° |
| NAK | CAJ | CAH | 117.1° | 117.6° |
| NAK | CAJ | CAN | 117.4° | 121.2° |
| CAB | CAC | CAD | 118.0° | 117.0° |
| CAC | CAB | H20 | 118.9° | 119.0° |
| CAB | CAC | H21 | 121.0° | 121.5° |
| CAJ | CAH | NAG | 133.0° | 130.4° |
| CAH | CAJ | CAN | 125.1° | 121.2° |
| CAH | NAG | CAD | 109.0° | 108.4° |
| CAH | NAG | H17 | 125.5° | 125.8° |
| CAC | CAD | NAG | 129.8° | 131.5° |
| CAD | CAC | H21 | 121.0° | 121.5° |
| CAD | NAG | H17 | 125.5° | 125.8° |
| CAJ | CAN | CAO | 108.4° | 109.5° |
| CAJ | CAN | CAQ | 117.8° | 109.5° |
| CAJ | CAN | CAP | 105.7° | 109.5° |
| CAO | CAN | CAQ | 104.8° | 109.5° |
| CAO | CAN | CAP | 108.6° | 109.4° |
| CAN | CAO | H1 | 109.5° | 109.4° |
| CAN | CAO | H2 | 109.4° | 109.5° |
| CAN | CAO | H3 | 109.5° | 109.4° |
| CAQ | CAN | CAP | 111.4° | 109.4° |
| CAN | CAQ | H7 | 109.5° | 109.4° |
| CAN | CAQ | H8 | 109.5° | 109.4° |
| CAN | CAQ | H9 | 109.5° | 109.5° |
| CAN | CAP | H4 | 109.5° | 109.5° |
| CAN | CAP | H5 | 109.5° | 109.4° |
| CAN | CAP | H6 | 109.5° | 109.5° |
| H1 | CAO | H2 | 109.5° | 109.5° |
| H1 | CAO | H3 | 109.5° | 109.4° |
| H2 | CAO | H3 | 109.5° | 109.5° |
| H4 | CAP | H5 | 109.5° | 109.5° |
| H4 | CAP | H6 | 109.4° | 109.5° |
| H5 | CAP | H6 | 109.5° | 109.5° |
| H7 | CAQ | H8 | 109.5° | 109.4° |
| H7 | CAQ | H9 | 109.5° | 109.5° |
| H8 | CAQ | H9 | 109.4° | 109.5° |
| H13 | CAL | H14 | 109.5° | 108.8° |
| H15 | CAM | H16 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAM | CAI | H15 | 118.8° | 119.6° |
| CAL | CAM | CAI | H16 | 118.8° | 119.7° |
| CAM | CAL | NAK | H13 | 120.2° | 120.9° |
| CAM | CAL | NAK | H14 | 120.2° | 120.8° |
| CAL | CAM | CAI | CAE | 144.9° | 150.1° |
| CAL | CAM | CAI | CAH | 39.1° | 30.2° |
| CAM | CAL | NAK | CAJ | 51.3° | 34.1° |
| CAM | CAL | H13 | H14 | 119.4° | 118.3° |
| CAL | CAM | H15 | H16 | 123.5° | 120.5° |
| CAM | CAI | CAE | CAF | 2.2° | 0.1° |
| CAI | CAM | CAL | NAK | 63.5° | 45.0° |
| CAM | CAI | CAE | CAH | 176.4° | 179.7° |
| CAM | CAI | CAE | CAD | 179.4° | 179.8° |
| CAM | CAI | CAH | CAJ | 0.6° | 0.4° |
| CAM | CAI | CAH | NAG | 179.2° | 179.8° |
| CAI | CAM | CAL | H13 | 176.3° | 75.9° |
| CAI | CAM | CAL | H14 | 56.7° | 165.8° |
| CAI | CAM | H15 | H16 | 123.4° | 120.6° |
| CAA | CAF | CAE | H18 | 180.0° | 180.0° |
| CAF | CAA | CAB | H19 | 180.0° | 180.0° |
| CAA | CAF | CAE | CAI | 178.0° | 179.9° |
| CAA | CAF | CAE | CAD | 0.1° | 0.1° |
| CAF | CAA | CAB | CAC | 2.9° | 0.2° |
| CAF | CAA | CAB | H20 | 177.0° | 180.0° |
| CAE | CAF | CAA | CAB | 2.3° | 0.0° |
| CAF | CAE | CAI | CAD | 178.4° | 179.9° |
| CAF | CAE | CAI | CAH | 178.6° | 179.6° |
| CAF | CAE | CAD | CAC | 1.6° | 0.1° |
| CAF | CAE | CAD | NAG | 179.1° | 179.7° |
| CAE | CAF | CAA | H19 | 177.7° | 180.0° |
| CAL | NAK | CAJ | CAH | 8.5° | 2.2° |
| CAL | NAK | CAJ | CAN | 178.7° | 178.1° |
| NAK | CAL | H13 | H14 | 119.4° | 118.4° |
| NAK | CAL | CAM | H15 | 177.7° | 164.6° |
| NAK | CAL | CAM | H16 | 55.3° | 74.8° |
| CAA | CAB | CAC | H20 | 180.0° | 179.8° |
| CAA | CAB | CAC | CAD | 1.3° | 0.4° |
| CAB | CAA | CAF | H18 | 177.7° | 180.0° |
| CAA | CAB | CAC | H21 | 178.7° | 179.9° |
| CAE | CAI | CAH | CAJ | 176.0° | 179.9° |
| CAE | CAI | CAH | NAG | 2.6° | 0.4° |
| CAI | CAE | CAD | CAC | 179.8° | 179.8° |
| CAI | CAE | CAD | NAG | 2.3° | 0.4° |
| CAE | CAI | CAM | H15 | 26.1° | 30.4° |
| CAE | CAI | CAM | H16 | 96.3° | 90.2° |
| CAI | CAE | CAF | H18 | 1.9° | 0.0° |
| CAH | CAI | CAE | CAD | 3.1° | 0.5° |
| CAI | CAH | CAJ | NAK | 18.6° | 16.0° |
| CAI | CAH | CAJ | NAG | 178.2° | 179.3° |
| CAI | CAH | NAG | CAD | 1.1° | 0.2° |
| CAI | CAH | CAJ | CAN | 153.6° | 163.7° |
| CAH | CAI | CAM | H15 | 158.0° | 149.9° |
| CAH | CAI | CAM | H16 | 79.7° | 89.5° |
| CAI | CAH | NAG | H17 | 179.0° | 179.8° |
| CAE | CAD | CAC | CAB | 1.0° | 0.3° |
| CAE | CAD | NAG | CAH | 0.8° | 0.2° |
| CAE | CAD | CAC | NAG | 176.8° | 179.7° |
| CAE | CAD | NAG | H17 | 179.2° | 179.9° |
| CAD | CAE | CAF | H18 | 179.9° | 179.9° |
| CAE | CAD | CAC | H21 | 179.0° | 179.8° |
| NAK | CAJ | CAH | CAN | 172.2° | 179.7° |
| NAK | CAJ | CAH | NAG | 163.2° | 163.3° |
| NAK | CAJ | CAN | CAO | 29.7° | 0.0° |
| NAK | CAJ | CAN | CAQ | 88.9° | 120.0° |
| NAK | CAJ | CAN | CAP | 146.0° | 120.0° |
| CAJ | NAK | CAL | H13 | 171.6° | 86.7° |
| CAJ | NAK | CAL | H14 | 68.8° | 154.9° |
| CAB | CAC | CAD | H21 | 180.0° | 179.5° |
| CAB | CAC | CAD | NAG | 177.9° | 179.4° |
| CAC | CAB | CAA | H19 | 177.1° | 179.7° |
| CAJ | CAH | NAG | CAD | 177.3° | 179.5° |
| CAH | CAJ | CAN | CAO | 158.1° | 179.7° |
| CAH | CAJ | CAN | CAQ | 83.3° | 60.3° |
| CAH | CAJ | CAN | CAP | 41.9° | 59.7° |
| CAJ | CAH | NAG | H17 | 2.7° | 0.4° |
| CAH | NAG | CAD | CAC | 178.0° | 179.9° |
| CAH | NAG | CAD | H17 | 180.0° | 179.9° |
| NAG | CAH | CAJ | CAN | 24.5° | 17.0° |
| CAC | CAD | NAG | H17 | 2.0° | 0.2° |
| CAD | CAC | CAB | H20 | 178.7° | 179.9° |
| NAG | CAD | CAC | H21 | 2.2° | 0.1° |
| CAJ | CAN | CAO | CAQ | 126.6° | 120.0° |
| CAJ | CAN | CAO | CAP | 114.3° | 120.0° |
| CAJ | CAN | CAQ | CAP | 122.2° | 120.0° |
| CAJ | CAN | CAO | H1 | 180.0° | 179.9° |
| CAJ | CAN | CAO | H2 | 60.0° | 60.0° |
| CAJ | CAN | CAO | H3 | 60.0° | 60.0° |
| CAJ | CAN | CAP | H4 | 180.0° | 180.0° |
| CAJ | CAN | CAP | H5 | 60.0° | 60.0° |
| CAJ | CAN | CAP | H6 | 60.0° | 60.0° |
| CAJ | CAN | CAQ | H7 | 180.0° | 60.0° |
| CAJ | CAN | CAQ | H8 | 60.0° | 60.0° |
| CAJ | CAN | CAQ | H9 | 60.0° | 180.0° |
| CAO | CAN | CAQ | CAP | 117.2° | 119.9° |
| CAN | CAO | H1 | H2 | 120.0° | 120.0° |
| CAN | CAO | H1 | H3 | 120.0° | 119.9° |
| CAN | CAO | H2 | H3 | 120.0° | 120.0° |
| CAO | CAN | CAP | H4 | 63.9° | 60.0° |
| CAO | CAN | CAP | H5 | 56.1° | 180.0° |
| CAO | CAN | CAP | H6 | 176.1° | 60.0° |
| CAO | CAN | CAQ | H7 | 59.5° | 60.0° |
| CAO | CAN | CAQ | H8 | 179.5° | 180.0° |
| CAO | CAN | CAQ | H9 | 60.5° | 60.0° |
| CAQ | CAN | CAO | H1 | 53.5° | 59.9° |
| CAQ | CAN | CAO | H2 | 66.6° | 180.0° |
| CAQ | CAN | CAO | H3 | 173.5° | 60.0° |
| CAQ | CAN | CAP | H4 | 51.0° | 60.0° |
| CAQ | CAN | CAP | H5 | 171.0° | 60.0° |
| CAQ | CAN | CAP | H6 | 69.0° | 180.0° |
| CAN | CAQ | H7 | H8 | 120.0° | 119.9° |
| CAN | CAQ | H7 | H9 | 120.0° | 120.0° |
| CAN | CAQ | H8 | H9 | 120.0° | 120.0° |
| CAP | CAN | CAO | H1 | 65.6° | 60.1° |
| CAP | CAN | CAO | H2 | 174.3° | 60.0° |
| CAP | CAN | CAO | H3 | 54.4° | 179.9° |
| CAN | CAP | H4 | H5 | 120.0° | 120.0° |
| CAN | CAP | H4 | H6 | 120.0° | 120.0° |
| CAN | CAP | H5 | H6 | 120.0° | 120.0° |
| CAP | CAN | CAQ | H7 | 57.7° | 180.0° |
| CAP | CAN | CAQ | H8 | 62.3° | 60.1° |
| CAP | CAN | CAQ | H9 | 177.8° | 60.0° |
| H1 | CAO | H2 | H3 | 120.0° | 120.0° |
| H4 | CAP | H5 | H6 | 119.9° | 120.0° |
| H7 | CAQ | H8 | H9 | 120.0° | 120.0° |
| H13 | CAL | CAM | H15 | 57.5° | 43.8° |
| H13 | CAL | CAM | H16 | 64.9° | 164.3° |
| H14 | CAL | CAM | H15 | 62.1° | 74.5° |
| H14 | CAL | CAM | H16 | 175.5° | 46.0° |
| H18 | CAF | CAA | H19 | 2.2° | 0.0° |
| H19 | CAA | CAB | H20 | 2.9° | 0.0° |
| H20 | CAB | CAC | H21 | 1.4° | 0.3° |
