2A8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAR | sing | 1.40Å | 1.41Å | |
| OAB | CAQ | doub | 1.22Å | 1.36Å | |
| CAC | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CA0 | sing | 1.50Å | 1.48Å | |
| CAI | CAT | sing | 1.38Å | 1.37Å | Aromatic |
| CAJ | CAT | doub | 1.39Å | 1.41Å | Aromatic |
| CAK | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAO | doub | 1.36Å | 1.39Å | Aromatic |
| CAL | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAV | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CA1 | sing | 1.51Å | 1.50Å | |
| CAN | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAU | sing | 1.41Å | 1.40Å | Aromatic |
| CA0 | CA1 | sing | 1.51Å | 1.49Å | |
| NAP | CAS | sing | 1.39Å | 1.45Å | |
| NAP | CAV | sing | 1.40Å | 1.46Å | |
| CAQ | CAT | sing | 1.47Å | 1.51Å | |
| CAQ | CAU | sing | 1.47Å | 1.52Å | |
| CAR | CAV | doub | 1.40Å | 1.40Å | Aromatic |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CA0 | HA01 | sing | 1.09Å | 1.10Å | |
| CA0 | HA02 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CA1 | HA11 | sing | 1.09Å | 1.10Å | |
| CA1 | HA12 | sing | 1.09Å | 1.10Å | |
| NAP | HAP | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAR | CAH | 120.2° | 120.1° |
| NAA | CAR | CAV | 117.7° | 120.1° |
| CAR | NAA | HAA1 | 109.5° | 120.0° |
| CAR | NAA | HAA2 | 109.4° | 120.0° |
| OAB | CAQ | CAT | 117.8° | 119.2° |
| OAB | CAQ | CAU | 123.4° | 119.2° |
| CAD | CAC | CAE | 121.1° | 120.7° |
| CAC | CAD | CAI | 117.9° | 119.6° |
| CAD | CAC | HAC | 119.4° | 119.6° |
| CAC | CAD | HAD | 121.0° | 120.2° |
| CAC | CAE | CAJ | 120.0° | 120.1° |
| CAE | CAC | HAC | 119.4° | 119.7° |
| CAC | CAE | HAE | 120.0° | 119.9° |
| CAD | CAI | CA0 | 111.5° | 120.2° |
| CAD | CAI | CAT | 122.2° | 119.7° |
| CAI | CAD | HAD | 121.1° | 120.2° |
| CAE | CAJ | CAT | 119.0° | 118.9° |
| CAJ | CAE | HAE | 120.0° | 120.0° |
| CAE | CAJ | HAJ | 120.5° | 120.6° |
| CAG | CAF | CAH | 121.5° | 120.2° |
| CAF | CAG | CAM | 120.6° | 120.3° |
| CAG | CAF | HAF | 119.2° | 119.9° |
| CAF | CAG | HAG | 119.7° | 119.9° |
| CAF | CAH | CAR | 117.7° | 120.0° |
| CAH | CAF | HAF | 119.3° | 119.9° |
| CAF | CAH | HAH | 121.1° | 120.0° |
| CAG | CAM | CAV | 119.3° | 119.9° |
| CAM | CAG | HAG | 119.7° | 119.9° |
| CAG | CAM | HAM | 120.3° | 120.0° |
| CAH | CAR | CAV | 122.1° | 119.8° |
| CAR | CAH | HAH | 121.1° | 119.9° |
| CA0 | CAI | CAT | 126.3° | 120.1° |
| CAI | CA0 | CA1 | 106.1° | 113.1° |
| CAI | CA0 | HA01 | 110.3° | 108.8° |
| CAI | CA0 | HA02 | 110.3° | 108.8° |
| CAI | CAT | CAJ | 119.8° | 121.2° |
| CAI | CAT | CAQ | 125.3° | 117.4° |
| CAJ | CAT | CAQ | 114.9° | 121.4° |
| CAT | CAJ | HAJ | 120.5° | 120.6° |
| CAN | CAK | CAS | 119.3° | 121.6° |
| CAK | CAN | CA1 | 108.5° | 114.1° |
| CAK | CAN | CAU | 120.5° | 118.1° |
| CAN | CAK | HAK | 120.4° | 119.2° |
| CAK | CAS | CAL | 119.5° | 119.9° |
| CAK | CAS | NAP | 119.0° | 120.1° |
| CAS | CAK | HAK | 120.4° | 119.2° |
| CAO | CAL | CAS | 121.7° | 119.2° |
| CAL | CAO | CAU | 118.5° | 120.9° |
| CAO | CAL | HAL | 119.1° | 120.4° |
| CAL | CAO | HAO | 120.7° | 119.5° |
| CAL | CAS | NAP | 121.5° | 120.0° |
| CAS | CAL | HAL | 119.1° | 120.4° |
| CAM | CAV | NAP | 123.7° | 120.1° |
| CAM | CAV | CAR | 118.8° | 119.8° |
| CAV | CAM | HAM | 120.4° | 120.0° |
| CA1 | CAN | CAU | 131.1° | 127.8° |
| CAN | CA1 | CA0 | 114.4° | 115.2° |
| CAN | CA1 | HA11 | 108.2° | 108.4° |
| CAN | CA1 | HA12 | 108.2° | 108.4° |
| CAN | CAU | CAO | 120.4° | 120.2° |
| CAN | CAU | CAQ | 127.4° | 123.6° |
| CAO | CAU | CAQ | 112.1° | 116.2° |
| CAU | CAO | HAO | 120.7° | 119.5° |
| CA1 | CA0 | HA01 | 110.3° | 108.8° |
| CA1 | CA0 | HA02 | 110.3° | 108.7° |
| CA0 | CA1 | HA11 | 108.2° | 108.3° |
| CA0 | CA1 | HA12 | 108.3° | 108.3° |
| CAS | NAP | CAV | 122.5° | 120.0° |
| CAS | NAP | HAP | 118.7° | 120.0° |
| NAP | CAV | CAR | 117.5° | 120.1° |
| CAV | NAP | HAP | 118.8° | 120.1° |
| CAT | CAQ | CAU | 115.7° | 121.6° |
| HAA1 | NAA | HAA2 | 109.5° | 120.0° |
| HA01 | CA0 | HA02 | 109.5° | 108.6° |
| HA11 | CA1 | HA12 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAR | CAH | CAF | 179.9° | 180.0° |
| NAA | CAR | CAH | CAV | 180.0° | 179.9° |
| NAA | CAR | CAV | CAM | 179.6° | 180.0° |
| NAA | CAR | CAV | NAP | 0.0° | 0.0° |
| CAR | NAA | HAA1 | HAA2 | 120.0° | 179.6° |
| NAA | CAR | CAH | HAH | 0.1° | 0.1° |
| OAB | CAQ | CAT | CAI | 152.7° | 117.2° |
| OAB | CAQ | CAT | CAJ | 26.4° | 62.1° |
| OAB | CAQ | CAU | CAN | 178.4° | 137.2° |
| OAB | CAQ | CAU | CAO | 4.2° | 44.1° |
| OAB | CAQ | CAT | CAU | 161.0° | 180.0° |
| CAD | CAC | CAE | HAC | 180.0° | 179.8° |
| CAC | CAD | CAI | HAD | 180.0° | 179.9° |
| CAD | CAC | CAE | CAJ | 0.1° | 0.3° |
| CAC | CAD | CAI | CA0 | 179.5° | 179.4° |
| CAC | CAD | CAI | CAT | 0.1° | 0.3° |
| CAD | CAC | CAE | HAE | 179.9° | 179.8° |
| CAE | CAC | CAD | CAI | 0.2° | 0.2° |
| CAC | CAE | CAJ | HAE | 180.0° | 180.0° |
| CAC | CAE | CAJ | CAT | 0.3° | 0.1° |
| CAE | CAC | CAD | HAD | 179.7° | 179.8° |
| CAC | CAE | CAJ | HAJ | 179.7° | 180.0° |
| CAD | CAI | CA0 | CAT | 179.6° | 179.7° |
| CAD | CAI | CAT | CAJ | 0.5° | 0.6° |
| CAD | CAI | CA0 | CA1 | 111.3° | 108.1° |
| CAD | CAI | CAT | CAQ | 178.5° | 178.7° |
| CAI | CAD | CAC | HAC | 179.8° | 179.6° |
| CAD | CAI | CA0 | HA01 | 8.1° | 12.8° |
| CAD | CAI | CA0 | HA02 | 129.2° | 131.0° |
| CAE | CAJ | CAT | CAI | 0.6° | 0.5° |
| CAE | CAJ | CAT | HAJ | 180.0° | 180.0° |
| CAE | CAJ | CAT | CAQ | 178.5° | 178.7° |
| CAJ | CAE | CAC | HAC | 179.9° | 179.5° |
| CAG | CAF | CAH | HAF | 180.0° | 179.7° |
| CAF | CAG | CAM | HAG | 180.0° | 180.0° |
| CAG | CAF | CAH | CAR | 0.1° | 0.1° |
| CAF | CAG | CAM | CAV | 0.4° | 0.1° |
| CAG | CAF | CAH | HAH | 179.9° | 180.0° |
| CAF | CAG | CAM | HAM | 179.7° | 180.0° |
| CAH | CAF | CAG | CAM | 0.0° | 0.1° |
| CAF | CAH | CAR | HAH | 180.0° | 180.0° |
| CAF | CAH | CAR | CAV | 0.1° | 0.1° |
| CAH | CAF | CAG | HAG | 180.0° | 180.0° |
| CAG | CAM | CAV | HAM | 180.0° | 179.9° |
| CAG | CAM | CAV | NAP | 179.9° | 179.9° |
| CAG | CAM | CAV | CAR | 0.5° | 0.1° |
| CAM | CAG | CAF | HAF | 179.9° | 179.8° |
| CAH | CAR | CAV | CAM | 0.4° | 0.1° |
| CAH | CAR | CAV | NAP | 180.0° | 179.9° |
| CAH | CAR | NAA | HAA1 | 180.0° | 0.1° |
| CAH | CAR | NAA | HAA2 | 60.0° | 179.7° |
| CAR | CAH | CAF | HAF | 180.0° | 179.8° |
| CA0 | CAI | CAT | CAJ | 179.0° | 179.1° |
| CAI | CA0 | CA1 | CAN | 74.2° | 68.4° |
| CAI | CA0 | CA1 | HA01 | 119.5° | 121.0° |
| CAI | CA0 | CA1 | HA02 | 119.5° | 120.9° |
| CA0 | CAI | CAT | CAQ | 1.9° | 1.6° |
| CA0 | CAI | CAD | HAD | 0.4° | 0.5° |
| CAI | CA0 | HA01 | HA02 | 121.6° | 118.2° |
| CAI | CA0 | CA1 | HA11 | 165.1° | 170.1° |
| CAI | CA0 | CA1 | HA12 | 46.5° | 53.2° |
| CAI | CAT | CAJ | CAQ | 179.1° | 179.2° |
| CAT | CAI | CA0 | CA1 | 68.3° | 71.5° |
| CAI | CAT | CAQ | CAU | 46.3° | 62.8° |
| CAT | CAI | CAD | HAD | 180.0° | 179.8° |
| CAI | CAT | CAJ | HAJ | 179.4° | 179.5° |
| CAT | CAI | CA0 | HA01 | 172.3° | 167.5° |
| CAT | CAI | CA0 | HA02 | 51.2° | 49.4° |
| CAJ | CAT | CAQ | CAU | 134.6° | 117.9° |
| CAT | CAJ | CAE | HAE | 179.7° | 179.9° |
| CAN | CAK | CAS | HAK | 180.0° | 180.0° |
| CAN | CAK | CAS | CAL | 0.2° | 0.4° |
| CAK | CAN | CA1 | CAU | 179.4° | 179.3° |
| CAK | CAN | CAU | CAO | 0.7° | 1.2° |
| CAK | CAN | CA1 | CA0 | 150.5° | 166.8° |
| CAN | CAK | CAS | NAP | 179.7° | 179.6° |
| CAK | CAN | CAU | CAQ | 178.0° | 177.4° |
| CAK | CAN | CA1 | HA11 | 29.8° | 45.3° |
| CAK | CAN | CA1 | HA12 | 88.7° | 71.7° |
| CAK | CAS | CAL | CAO | 0.3° | 0.5° |
| CAK | CAS | CAL | NAP | 179.9° | 180.0° |
| CAS | CAK | CAN | CA1 | 179.9° | 178.8° |
| CAS | CAK | CAN | CAU | 0.5° | 0.5° |
| CAK | CAS | NAP | CAV | 170.3° | 137.9° |
| CAK | CAS | CAL | HAL | 179.8° | 179.4° |
| CAK | CAS | NAP | HAP | 9.7° | 42.1° |
| CAO | CAL | CAS | HAL | 180.0° | 179.9° |
| CAL | CAO | CAU | CAN | 0.7° | 1.1° |
| CAL | CAO | CAU | HAO | 180.0° | 180.0° |
| CAO | CAL | CAS | NAP | 179.7° | 179.5° |
| CAL | CAO | CAU | CAQ | 178.4° | 177.6° |
| CAS | CAL | CAO | CAU | 0.5° | 0.2° |
| CAL | CAS | NAP | CAV | 9.7° | 42.1° |
| CAL | CAS | CAK | HAK | 179.8° | 179.7° |
| CAS | CAL | CAO | HAO | 179.5° | 179.8° |
| CAL | CAS | NAP | HAP | 170.4° | 137.9° |
| CAM | CAV | NAP | CAS | 48.2° | 7.6° |
| CAM | CAV | NAP | CAR | 179.6° | 180.0° |
| CAV | CAM | CAG | HAG | 179.6° | 180.0° |
| CAM | CAV | NAP | HAP | 131.8° | 172.3° |
| CA1 | CAN | CAU | CAO | 179.9° | 178.0° |
| CAN | CA1 | CA0 | HA11 | 120.7° | 121.5° |
| CAN | CA1 | CA0 | HA12 | 120.7° | 121.6° |
| CA1 | CAN | CAU | CAQ | 2.7° | 3.4° |
| CAN | CA1 | CA0 | HA01 | 166.3° | 170.7° |
| CAN | CA1 | CA0 | HA02 | 45.2° | 52.5° |
| CA1 | CAN | CAK | HAK | 0.1° | 1.2° |
| CAN | CA1 | HA11 | HA12 | 117.7° | 117.2° |
| CAN | CAU | CAO | CAQ | 177.6° | 178.7° |
| CAU | CAN | CA1 | CA0 | 28.9° | 12.5° |
| CAN | CAU | CAQ | CAT | 21.8° | 42.8° |
| CAU | CAN | CAK | HAK | 179.6° | 179.5° |
| CAN | CAU | CAO | HAO | 179.3° | 178.9° |
| CAU | CAN | CA1 | HA11 | 149.6° | 134.0° |
| CAU | CAN | CA1 | HA12 | 91.9° | 109.0° |
| CAO | CAU | CAQ | CAT | 155.6° | 135.9° |
| CAU | CAO | CAL | HAL | 179.5° | 179.9° |
| CA1 | CA0 | HA01 | HA02 | 121.6° | 118.2° |
| CA0 | CA1 | HA11 | HA12 | 117.8° | 117.1° |
| CAS | NAP | CAV | HAP | 180.0° | 180.0° |
| CAS | NAP | CAV | CAR | 132.2° | 172.4° |
| NAP | CAS | CAK | HAK | 0.3° | 0.3° |
| NAP | CAS | CAL | HAL | 0.3° | 0.6° |
| NAP | CAV | CAM | HAM | 0.1° | 0.0° |
| CAQ | CAT | CAJ | HAJ | 1.5° | 1.2° |
| CAQ | CAU | CAO | HAO | 1.6° | 2.4° |
| CAV | CAR | NAA | HAA1 | 0.0° | 180.0° |
| CAV | CAR | NAA | HAA2 | 120.0° | 0.4° |
| CAV | CAR | CAH | HAH | 179.9° | 180.0° |
| CAR | CAV | CAM | HAM | 179.5° | 180.0° |
| CAR | CAV | NAP | HAP | 47.8° | 7.7° |
| HAC | CAC | CAD | HAD | 0.3° | 0.5° |
| HAC | CAC | CAE | HAE | 0.1° | 0.5° |
| HAE | CAE | CAJ | HAJ | 0.3° | 0.1° |
| HAF | CAF | CAG | HAG | 0.1° | 0.3° |
| HAF | CAF | CAH | HAH | 0.1° | 0.3° |
| HAG | CAG | CAM | HAM | 0.3° | 0.0° |
| HA01 | CA0 | CA1 | HA11 | 45.6° | 49.1° |
| HA01 | CA0 | CA1 | HA12 | 73.0° | 67.8° |
| HA02 | CA0 | CA1 | HA11 | 75.5° | 69.0° |
| HA02 | CA0 | CA1 | HA12 | 166.0° | 174.1° |
| HAL | CAL | CAO | HAO | 0.5° | 0.1° |
