11K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.40Å | 1.26Å | Aromatic |
| N1 | CAX | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | CAW | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | CAW | sing | 1.40Å | 1.36Å | |
| N3 | CAT | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| CAL | N4 | sing | 1.48Å | 1.47Å | |
| N4 | CAM | sing | 1.47Å | 1.47Å | |
| N4 | CAN | sing | 1.47Å | 1.48Å | |
| CAT | OAA | doub | 1.21Å | 1.23Å | |
| CAD | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAE | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAV | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAW | CAF | sing | 1.40Å | 1.36Å | Aromatic |
| CAX | CAF | doub | 1.35Å | 1.35Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAH | sing | 1.55Å | 1.54Å | |
| CAG | CAL | sing | 1.55Å | 1.53Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | CAM | sing | 1.54Å | 1.53Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAN | CAI | sing | 1.53Å | 1.54Å | |
| OAS | CAI | sing | 1.43Å | 1.47Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAY | CAJ | sing | 1.53Å | 1.55Å | |
| CAK | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAY | CAK | sing | 1.53Å | 1.52Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAU | CAO | sing | 1.51Å | 1.52Å | |
| CAO | CAT | sing | 1.51Å | 1.53Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| OAS | CAV | sing | 1.36Å | 1.37Å | |
| CAX | CAY | sing | 1.51Å | 1.54Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | CAX | 108.3° | 108.1° |
| N1 | N2 | CAW | 109.6° | 108.2° |
| N2 | N1 | HN1 | 125.8° | 126.0° |
| N1 | CAX | CAF | 109.4° | 107.9° |
| N1 | CAX | CAY | 118.3° | 126.1° |
| CAX | N1 | HN1 | 125.8° | 126.0° |
| N2 | CAW | N3 | 120.1° | 126.0° |
| N2 | CAW | CAF | 108.7° | 108.1° |
| CAW | N3 | CAT | 125.7° | 120.0° |
| CAW | N3 | HN3 | 117.2° | 120.0° |
| N3 | CAW | CAF | 130.0° | 126.0° |
| CAT | N3 | HN3 | 117.1° | 120.0° |
| N3 | CAT | OAA | 125.4° | 120.0° |
| N3 | CAT | CAO | 115.4° | 120.0° |
| CAL | N4 | CAM | 103.9° | 108.6° |
| CAL | N4 | CAN | 108.4° | 111.0° |
| N4 | CAL | CAG | 103.9° | 104.8° |
| N4 | CAL | HAL | 111.4° | 110.4° |
| N4 | CAL | HALA | 111.4° | 110.4° |
| CAM | N4 | CAN | 108.0° | 111.0° |
| N4 | CAM | CAH | 105.0° | 107.2° |
| N4 | CAM | HAM | 111.0° | 109.9° |
| N4 | CAM | HAMA | 111.0° | 109.9° |
| N4 | CAN | CAI | 111.7° | 109.4° |
| N4 | CAN | HAN | 108.8° | 109.5° |
| N4 | CAN | HANA | 108.7° | 109.5° |
| OAA | CAT | CAO | 119.2° | 120.0° |
| CAD | CAB | CAU | 121.0° | 120.0° |
| CAD | CAB | HAB | 119.5° | 120.0° |
| CAB | CAD | CAV | 119.0° | 119.9° |
| CAB | CAD | HAD | 120.5° | 120.0° |
| CAU | CAB | HAB | 119.5° | 120.0° |
| CAB | CAU | CAC | 120.2° | 120.1° |
| CAB | CAU | CAO | 120.9° | 119.9° |
| CAE | CAC | CAU | 119.0° | 120.1° |
| CAE | CAC | HAC | 120.5° | 120.0° |
| CAC | CAE | CAV | 120.9° | 119.9° |
| CAC | CAE | HAE | 119.5° | 120.0° |
| CAU | CAC | HAC | 120.5° | 119.9° |
| CAC | CAU | CAO | 118.8° | 120.0° |
| CAV | CAD | HAD | 120.5° | 120.1° |
| CAD | CAV | CAE | 120.0° | 119.9° |
| CAD | CAV | OAS | 119.5° | 120.0° |
| CAV | CAE | HAE | 119.6° | 120.1° |
| CAE | CAV | OAS | 120.5° | 120.0° |
| CAW | CAF | CAX | 103.7° | 107.9° |
| CAW | CAF | HAF | 128.1° | 126.1° |
| CAX | CAF | HAF | 128.1° | 126.1° |
| CAF | CAX | CAY | 132.3° | 126.0° |
| CAH | CAG | CAL | 104.6° | 101.6° |
| CAH | CAG | HAG | 111.1° | 111.0° |
| CAH | CAG | HAGA | 111.1° | 111.0° |
| CAG | CAH | CAM | 104.8° | 103.1° |
| CAG | CAH | HAH | 111.1° | 110.7° |
| CAG | CAH | HAHA | 111.1° | 110.7° |
| CAL | CAG | HAG | 111.1° | 111.0° |
| CAL | CAG | HAGA | 111.1° | 111.0° |
| CAG | CAL | HAL | 111.4° | 110.4° |
| CAG | CAL | HALA | 111.3° | 110.3° |
| HAG | CAG | HAGA | 107.8° | 110.9° |
| CAM | CAH | HAH | 111.1° | 110.7° |
| CAM | CAH | HAHA | 111.1° | 110.7° |
| CAH | CAM | HAM | 111.0° | 109.9° |
| CAH | CAM | HAMA | 111.0° | 109.9° |
| HAH | CAH | HAHA | 107.8° | 110.7° |
| CAN | CAI | OAS | 117.7° | 109.5° |
| CAN | CAI | HAI | 106.8° | 109.5° |
| CAN | CAI | HAIA | 106.8° | 109.5° |
| CAI | CAN | HAN | 108.7° | 109.5° |
| CAI | CAN | HANA | 108.8° | 109.4° |
| OAS | CAI | HAI | 106.8° | 109.5° |
| OAS | CAI | HAIA | 106.8° | 109.5° |
| CAI | OAS | CAV | 109.1° | 117.0° |
| HAI | CAI | HAIA | 112.0° | 109.5° |
| CAY | CAJ | CAK | 59.4° | 60.0° |
| CAY | CAJ | HAJ | 131.3° | 117.4° |
| CAY | CAJ | HAJA | 131.3° | 117.5° |
| CAJ | CAY | CAK | 59.8° | 60.0° |
| CAJ | CAY | CAX | 119.9° | 117.5° |
| CAJ | CAY | HAY | 135.2° | 117.5° |
| CAK | CAJ | HAJ | 131.3° | 117.5° |
| CAK | CAJ | HAJA | 131.3° | 117.5° |
| CAJ | CAK | CAY | 60.8° | 60.0° |
| CAJ | CAK | HAK | 130.4° | 117.5° |
| CAJ | CAK | HAKA | 130.4° | 117.5° |
| HAJ | CAJ | HAJA | 81.2° | 115.6° |
| CAY | CAK | HAK | 130.4° | 117.5° |
| CAY | CAK | HAKA | 130.4° | 117.5° |
| CAK | CAY | CAX | 120.2° | 117.5° |
| CAK | CAY | HAY | 135.0° | 117.6° |
| HAK | CAK | HAKA | 82.5° | 115.5° |
| HAL | CAL | HALA | 107.5° | 110.4° |
| HAM | CAM | HAMA | 107.9° | 110.0° |
| HAN | CAN | HANA | 110.1° | 109.6° |
| CAU | CAO | CAT | 110.9° | 109.5° |
| CAU | CAO | HAO | 109.0° | 109.5° |
| CAU | CAO | HAOA | 109.0° | 109.5° |
| CAT | CAO | HAO | 109.0° | 109.5° |
| CAT | CAO | HAOA | 109.0° | 109.5° |
| HAO | CAO | HAOA | 109.9° | 109.4° |
| CAX | CAY | HAY | 89.9° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | CAX | HN1 | 180.0° | 179.7° |
| N1 | N2 | CAW | N3 | 172.7° | 180.0° |
| N1 | N2 | CAW | CAF | 3.6° | 0.0° |
| N2 | N1 | CAX | CAF | 2.3° | 0.0° |
| N2 | N1 | CAX | CAY | 180.0° | 179.7° |
| CAX | N1 | N2 | CAW | 0.8° | 0.0° |
| N1 | CAX | CAF | CAW | 4.3° | 0.0° |
| N1 | CAX | CAF | CAY | 177.2° | 179.7° |
| N1 | CAX | CAF | HAF | 175.7° | 180.0° |
| N1 | CAX | CAY | CAJ | 137.2° | 35.0° |
| N1 | CAX | CAY | CAK | 152.5° | 33.6° |
| N1 | CAX | CAY | HAY | 7.7° | 179.3° |
| N2 | CAW | N3 | CAF | 166.5° | 180.0° |
| N2 | CAW | N3 | CAT | 165.6° | 180.0° |
| N2 | CAW | N3 | HN3 | 14.4° | 0.0° |
| N2 | CAW | CAF | CAX | 4.7° | 0.0° |
| N2 | CAW | CAF | HAF | 175.3° | 180.0° |
| CAW | N2 | N1 | HN1 | 179.2° | 179.7° |
| CAW | N3 | CAT | HN3 | 180.0° | 180.0° |
| CAW | N3 | CAT | OAA | 2.8° | 0.0° |
| N3 | CAW | CAF | CAX | 172.4° | 180.0° |
| N3 | CAW | CAF | HAF | 7.6° | 0.1° |
| CAW | N3 | CAT | CAO | 174.5° | 180.0° |
| N3 | CAT | OAA | CAO | 177.2° | 179.9° |
| CAT | N3 | CAW | CAF | 0.9° | 0.0° |
| N3 | CAT | CAO | CAU | 101.0° | 180.0° |
| N3 | CAT | CAO | HAO | 139.0° | 60.0° |
| N3 | CAT | CAO | HAOA | 19.0° | 59.9° |
| HN3 | N3 | CAT | OAA | 177.2° | 180.0° |
| HN3 | N3 | CAW | CAF | 179.1° | 180.0° |
| HN3 | N3 | CAT | CAO | 5.5° | 0.0° |
| CAL | N4 | CAM | CAN | 115.0° | 122.3° |
| N4 | CAL | CAG | CAH | 28.8° | 37.1° |
| N4 | CAL | CAG | HAL | 120.0° | 118.9° |
| N4 | CAL | CAG | HALA | 120.0° | 118.9° |
| N4 | CAL | CAG | HAG | 91.2° | 81.0° |
| N4 | CAL | CAG | HAGA | 148.8° | 155.1° |
| CAL | N4 | CAM | CAH | 39.0° | 1.0° |
| CAL | N4 | CAN | CAI | 152.5° | 69.1° |
| N4 | CAL | HAL | HALA | 122.3° | 122.4° |
| CAL | N4 | CAM | HAM | 159.0° | 120.3° |
| CAL | N4 | CAM | HAMA | 81.0° | 118.4° |
| CAL | N4 | CAN | HAN | 32.5° | 50.8° |
| CAL | N4 | CAN | HANA | 87.5° | 170.9° |
| N4 | CAM | CAH | CAG | 20.2° | 22.3° |
| CAM | N4 | CAL | CAG | 42.3° | 24.1° |
| N4 | CAM | CAH | HAM | 120.0° | 119.4° |
| N4 | CAM | CAH | HAMA | 120.0° | 119.4° |
| N4 | CAM | CAH | HAH | 140.2° | 96.1° |
| N4 | CAM | CAH | HAHA | 99.8° | 140.7° |
| CAM | N4 | CAN | CAI | 95.5° | 170.0° |
| CAM | N4 | CAL | HAL | 77.7° | 94.8° |
| CAM | N4 | CAL | HALA | 162.2° | 142.9° |
| N4 | CAM | HAM | HAMA | 121.8° | 121.2° |
| CAM | N4 | CAN | HAN | 144.5° | 70.1° |
| CAM | N4 | CAN | HANA | 24.5° | 50.0° |
| CAN | N4 | CAL | CAG | 156.9° | 146.4° |
| CAN | N4 | CAM | CAH | 154.0° | 123.3° |
| N4 | CAN | CAI | HAN | 120.0° | 120.0° |
| N4 | CAN | CAI | HANA | 120.0° | 120.0° |
| N4 | CAN | CAI | OAS | 17.9° | 65.0° |
| N4 | CAN | CAI | HAI | 102.1° | 175.0° |
| N4 | CAN | CAI | HAIA | 137.9° | 55.0° |
| CAN | N4 | CAL | HAL | 36.9° | 27.5° |
| CAN | N4 | CAL | HALA | 83.1° | 94.8° |
| CAN | N4 | CAM | HAM | 86.0° | 117.3° |
| CAN | N4 | CAM | HAMA | 34.0° | 3.9° |
| N4 | CAN | HAN | HANA | 119.1° | 120.0° |
| OAA | CAT | CAO | CAU | 81.6° | 0.0° |
| OAA | CAT | CAO | HAO | 38.4° | 120.0° |
| OAA | CAT | CAO | HAOA | 158.5° | 120.0° |
| CAD | CAB | CAU | HAB | 180.0° | 179.8° |
| CAD | CAB | CAU | CAC | 2.7° | 0.2° |
| CAB | CAD | CAV | HAD | 180.0° | 180.0° |
| CAB | CAD | CAV | CAE | 1.3° | 0.1° |
| CAD | CAB | CAU | CAO | 179.9° | 179.7° |
| CAB | CAD | CAV | OAS | 178.8° | 180.0° |
| CAB | CAU | CAC | CAE | 1.7° | 0.5° |
| CAB | CAU | CAC | CAO | 177.3° | 179.9° |
| CAB | CAU | CAC | HAC | 178.3° | 180.0° |
| CAU | CAB | CAD | CAV | 2.5° | 0.1° |
| CAU | CAB | CAD | HAD | 177.5° | 180.0° |
| CAB | CAU | CAO | CAT | 93.4° | 90.0° |
| CAB | CAU | CAO | HAO | 146.6° | 30.0° |
| CAB | CAU | CAO | HAOA | 26.6° | 150.0° |
| HAB | CAB | CAU | CAC | 177.3° | 180.0° |
| HAB | CAB | CAD | CAV | 177.5° | 179.7° |
| HAB | CAB | CAD | HAD | 2.5° | 0.3° |
| HAB | CAB | CAU | CAO | 0.1° | 0.0° |
| CAE | CAC | CAU | HAC | 180.0° | 179.5° |
| CAC | CAE | CAV | CAD | 0.4° | 0.2° |
| CAC | CAE | CAV | HAE | 180.0° | 179.9° |
| CAE | CAC | CAU | CAO | 179.0° | 179.4° |
| CAC | CAE | CAV | OAS | 179.8° | 179.7° |
| CAU | CAC | CAE | CAV | 0.6° | 0.5° |
| CAU | CAC | CAE | HAE | 179.4° | 179.5° |
| CAC | CAU | CAO | CAT | 89.3° | 90.1° |
| CAC | CAU | CAO | HAO | 30.7° | 149.9° |
| CAC | CAU | CAO | HAOA | 150.7° | 30.0° |
| HAC | CAC | CAE | CAV | 179.4° | 180.0° |
| HAC | CAC | CAE | HAE | 0.6° | 0.1° |
| HAC | CAC | CAU | CAO | 1.0° | 0.1° |
| CAD | CAV | CAE | OAS | 179.8° | 179.9° |
| CAD | CAV | CAE | HAE | 179.6° | 179.7° |
| CAD | CAV | OAS | CAI | 149.3° | 180.0° |
| HAD | CAD | CAV | CAE | 178.7° | 179.9° |
| HAD | CAD | CAV | OAS | 1.2° | 0.0° |
| CAE | CAV | OAS | CAI | 30.5° | 0.1° |
| HAE | CAE | CAV | OAS | 0.2° | 0.4° |
| CAW | CAF | CAX | HAF | 180.0° | 179.9° |
| CAW | CAF | CAX | CAY | 178.5° | 179.7° |
| CAF | CAX | CAY | CAJ | 39.8° | 145.3° |
| CAF | CAX | CAY | CAK | 30.5° | 146.1° |
| CAF | CAX | CAY | HAY | 175.3° | 0.3° |
| CAF | CAX | N1 | HN1 | 177.7° | 179.7° |
| HAF | CAF | CAX | CAY | 1.5° | 0.3° |
| CAH | CAG | CAL | HAG | 120.0° | 118.1° |
| CAH | CAG | CAL | HAGA | 120.0° | 118.1° |
| CAH | CAG | HAG | HAGA | 122.0° | 123.9° |
| CAG | CAH | CAM | HAH | 120.0° | 118.4° |
| CAG | CAH | CAM | HAHA | 120.0° | 118.4° |
| CAG | CAH | HAH | HAHA | 121.9° | 123.1° |
| CAH | CAG | CAL | HAL | 91.2° | 81.8° |
| CAH | CAG | CAL | HALA | 148.8° | 155.9° |
| CAG | CAH | CAM | HAM | 140.2° | 97.1° |
| CAG | CAH | CAM | HAMA | 99.8° | 141.7° |
| CAL | CAG | HAG | HAGA | 122.0° | 123.9° |
| CAL | CAG | CAH | CAM | 5.2° | 35.7° |
| CAL | CAG | CAH | HAH | 114.8° | 82.8° |
| CAL | CAG | CAH | HAHA | 125.2° | 154.1° |
| CAG | CAL | HAL | HALA | 122.2° | 122.2° |
| HAG | CAG | CAH | CAM | 114.8° | 82.4° |
| HAG | CAG | CAH | HAH | 125.2° | 159.2° |
| HAG | CAG | CAH | HAHA | 5.2° | 36.0° |
| HAG | CAG | CAL | HAL | 148.8° | 160.1° |
| HAG | CAG | CAL | HALA | 28.9° | 37.9° |
| HAGA | CAG | CAH | CAM | 125.2° | 153.7° |
| HAGA | CAG | CAH | HAH | 5.2° | 35.3° |
| HAGA | CAG | CAH | HAHA | 114.8° | 87.9° |
| HAGA | CAG | CAL | HAL | 28.8° | 36.2° |
| HAGA | CAG | CAL | HALA | 91.2° | 86.0° |
| CAM | CAH | HAH | HAHA | 121.9° | 123.2° |
| CAH | CAM | HAM | HAMA | 121.8° | 121.1° |
| HAH | CAH | CAM | HAM | 99.8° | 144.5° |
| HAH | CAH | CAM | HAMA | 20.2° | 23.3° |
| HAHA | CAH | CAM | HAM | 20.2° | 21.3° |
| HAHA | CAH | CAM | HAMA | 140.2° | 99.9° |
| CAN | CAI | OAS | HAI | 120.0° | 120.0° |
| CAN | CAI | OAS | HAIA | 120.0° | 120.0° |
| CAN | CAI | HAI | HAIA | 116.6° | 120.0° |
| CAI | CAN | HAN | HANA | 119.1° | 120.0° |
| CAN | CAI | OAS | CAV | 156.3° | 180.0° |
| OAS | CAI | HAI | HAIA | 116.6° | 120.0° |
| OAS | CAI | CAN | HAN | 137.9° | 55.0° |
| OAS | CAI | CAN | HANA | 102.1° | 175.0° |
| HAI | CAI | CAN | HAN | 17.9° | 65.0° |
| HAI | CAI | CAN | HANA | 137.9° | 55.0° |
| HAI | CAI | OAS | CAV | 83.7° | 60.0° |
| HAIA | CAI | CAN | HAN | 102.1° | 175.0° |
| HAIA | CAI | CAN | HANA | 17.9° | 64.9° |
| HAIA | CAI | OAS | CAV | 36.3° | 60.0° |
| CAY | CAJ | CAK | HAJ | 120.0° | 107.5° |
| CAY | CAJ | CAK | HAJA | 120.0° | 107.5° |
| CAY | CAJ | HAJ | HAJA | 138.8° | 145.7° |
| CAJ | CAY | CAK | CAX | 109.2° | 107.5° |
| CAJ | CAY | CAK | HAY | 125.4° | 107.5° |
| CAJ | CAY | CAK | HAK | 120.0° | 107.5° |
| CAJ | CAY | CAK | HAKA | 120.0° | 107.5° |
| CAJ | CAY | CAX | HAY | 144.9° | 145.7° |
| CAK | CAJ | HAJ | HAJA | 138.8° | 145.7° |
| CAJ | CAK | HAK | HAKA | 138.3° | 145.7° |
| HAJ | CAJ | CAK | HAK | 0.0° | 145.0° |
| HAJ | CAJ | CAK | HAKA | 120.0° | 0.0° |
| HAJ | CAJ | CAY | CAX | 10.3° | 145.1° |
| HAJ | CAJ | CAY | HAY | 114.9° | 0.1° |
| HAJA | CAJ | CAK | HAK | 120.0° | 0.0° |
| HAJA | CAJ | CAK | HAKA | 0.0° | 145.0° |
| HAJA | CAJ | CAY | CAX | 130.3° | 0.1° |
| HAJA | CAJ | CAY | HAY | 5.0° | 144.9° |
| CAY | CAK | HAK | HAKA | 138.3° | 145.7° |
| CAK | CAY | CAX | HAY | 144.8° | 145.7° |
| HAK | CAK | CAY | CAX | 10.8° | 0.0° |
| HAK | CAK | CAY | HAY | 114.5° | 145.0° |
| HAKA | CAK | CAY | CAX | 130.8° | 145.0° |
| HAKA | CAK | CAY | HAY | 5.4° | 0.0° |
| CAU | CAO | CAT | HAO | 120.0° | 120.0° |
| CAU | CAO | CAT | HAOA | 120.0° | 120.0° |
| CAU | CAO | HAO | HAOA | 119.4° | 120.0° |
| CAT | CAO | HAO | HAOA | 119.4° | 120.0° |
| CAY | CAX | N1 | HN1 | 0.0° | 0.0° |
