3JW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.41Å | Aromatic |
| NAT | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| NAT | CAS | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| CAS | CAR | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | CAR | sing | 1.46Å | 1.35Å | Aromatic |
| C4 | CAM | sing | 1.48Å | 1.37Å | |
| CAM | CAN | sing | 1.41Å | 1.35Å | Aromatic |
| CAM | CAL | doub | 1.37Å | 1.34Å | Aromatic |
| CAN | NAO | doub | 1.31Å | 1.34Å | Aromatic |
| CAL | NAK | sing | 1.35Å | 1.32Å | Aromatic |
| NAO | NAK | sing | 1.40Å | 1.34Å | Aromatic |
| NAK | CAF | sing | 1.47Å | 1.51Å | |
| CAF | CAG | sing | 1.53Å | 1.55Å | |
| CAF | CAJ | sing | 1.54Å | 1.50Å | |
| CAF | CAE | sing | 1.54Å | 1.52Å | |
| CAG | CAH | sing | 1.47Å | 1.51Å | |
| CAJ | NAD | sing | 1.47Å | 1.47Å | |
| CAE | NAD | sing | 1.47Å | 1.47Å | |
| NAD | SAC | sing | 1.66Å | 1.75Å | |
| CAA | CAB | sing | 1.53Å | 1.54Å | |
| CAH | NAI | trip | 1.14Å | 1.08Å | |
| SAC | CAB | sing | 1.81Å | 1.80Å | |
| SAC | OAY | doub | 1.42Å | 1.53Å | |
| SAC | OAZ | doub | 1.42Å | 1.52Å | |
| 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 | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.09Å | 1.10Å | |
| CAE | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| CAR | H15 | sing | 1.08Å | 1.08Å | |
| CAS | H16 | sing | 1.08Å | 1.08Å | |
| NAT | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 118.3° | 120.7° |
| N1 | C2 | N3 | 120.2° | 122.8° |
| N1 | C2 | H14 | 119.9° | 118.5° |
| N1 | C6 | NAT | 127.8° | 134.3° |
| N1 | C6 | C5 | 121.3° | 118.5° |
| C2 | N3 | C4 | 119.4° | 121.0° |
| N3 | C2 | H14 | 119.9° | 118.6° |
| C6 | NAT | CAS | 107.1° | 110.0° |
| NAT | C6 | C5 | 110.9° | 107.2° |
| C6 | NAT | H17 | 126.5° | 125.0° |
| NAT | CAS | CAR | 107.4° | 109.8° |
| NAT | CAS | H16 | 126.3° | 125.0° |
| CAS | NAT | H17 | 126.4° | 125.0° |
| C6 | C5 | C4 | 122.4° | 118.7° |
| C6 | C5 | CAR | 104.1° | 106.2° |
| N3 | C4 | C5 | 118.3° | 118.3° |
| N3 | C4 | CAM | 114.1° | 120.8° |
| CAS | CAR | C5 | 110.6° | 106.8° |
| CAS | CAR | H15 | 124.7° | 126.5° |
| CAR | CAS | H16 | 126.3° | 125.1° |
| C4 | C5 | CAR | 133.5° | 135.2° |
| C5 | C4 | CAM | 127.2° | 120.9° |
| C5 | CAR | H15 | 124.7° | 126.6° |
| C4 | CAM | CAN | 122.7° | 126.3° |
| C4 | CAM | CAL | 130.0° | 126.3° |
| CAN | CAM | CAL | 106.9° | 107.5° |
| CAM | CAN | NAO | 109.2° | 108.1° |
| CAM | CAN | H13 | 125.4° | 126.0° |
| CAM | CAL | NAK | 107.8° | 107.6° |
| CAM | CAL | H12 | 126.1° | 126.2° |
| CAN | NAO | NAK | 106.0° | 108.6° |
| NAO | CAN | H13 | 125.4° | 125.9° |
| CAL | NAK | NAO | 110.0° | 108.3° |
| CAL | NAK | CAF | 128.3° | 125.8° |
| NAK | CAL | H12 | 126.1° | 126.2° |
| NAO | NAK | CAF | 121.3° | 125.9° |
| NAK | CAF | CAG | 107.5° | 113.3° |
| NAK | CAF | CAJ | 118.2° | 114.2° |
| NAK | CAF | CAE | 115.4° | 114.6° |
| CAG | CAF | CAJ | 113.5° | 114.2° |
| CAG | CAF | CAE | 113.0° | 114.1° |
| CAF | CAG | CAH | 114.8° | 109.5° |
| CAF | CAG | H10 | 108.1° | 109.4° |
| CAF | CAG | H11 | 108.1° | 109.4° |
| CAJ | CAF | CAE | 88.7° | 83.2° |
| CAF | CAJ | NAD | 86.2° | 88.0° |
| CAF | CAJ | H6 | 114.9° | 113.4° |
| CAF | CAJ | H7 | 114.9° | 113.6° |
| CAF | CAE | NAD | 85.4° | 87.9° |
| CAF | CAE | H8 | 115.1° | 113.5° |
| CAF | CAE | H9 | 115.1° | 113.6° |
| CAG | CAH | NAI | 179.6° | 179.9° |
| CAH | CAG | H10 | 108.1° | 109.5° |
| CAH | CAG | H11 | 108.1° | 109.5° |
| CAJ | NAD | CAE | 91.8° | 87.9° |
| CAJ | NAD | SAC | 112.6° | 136.1° |
| NAD | CAJ | H6 | 115.0° | 113.4° |
| NAD | CAJ | H7 | 115.0° | 113.5° |
| CAE | NAD | SAC | 114.6° | 136.0° |
| NAD | CAE | H8 | 115.1° | 113.4° |
| NAD | CAE | H9 | 115.1° | 113.5° |
| NAD | SAC | CAB | 105.0° | 104.5° |
| NAD | SAC | OAY | 108.3° | 104.3° |
| NAD | SAC | OAZ | 112.5° | 104.3° |
| CAA | CAB | SAC | 104.8° | 109.5° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.5° | 109.5° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAA | CAB | H4 | 110.6° | 109.5° |
| CAA | CAB | H5 | 110.6° | 109.5° |
| CAB | SAC | OAY | 107.7° | 110.5° |
| CAB | SAC | OAZ | 114.6° | 110.6° |
| SAC | CAB | H4 | 110.6° | 109.5° |
| SAC | CAB | H5 | 110.6° | 109.4° |
| OAY | SAC | OAZ | 108.4° | 121.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H6 | CAJ | H7 | 109.4° | 112.8° |
| H8 | CAE | H9 | 109.5° | 112.7° |
| H10 | CAG | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H14 | 180.0° | 179.6° |
| C2 | N1 | C6 | NAT | 179.5° | 180.0° |
| C2 | N1 | C6 | C5 | 1.2° | 0.0° |
| N1 | C2 | N3 | C4 | 1.3° | 0.8° |
| C6 | N1 | C2 | N3 | 1.0° | 0.4° |
| N1 | C6 | NAT | C5 | 178.4° | 180.0° |
| N1 | C6 | NAT | CAS | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 1.9° | 0.0° |
| N1 | C6 | C5 | CAR | 179.5° | 180.0° |
| C6 | N1 | C2 | H14 | 179.1° | 180.0° |
| N1 | C6 | NAT | H17 | 0.5° | 0.0° |
| C2 | N3 | C4 | C5 | 1.8° | 0.7° |
| C2 | N3 | C4 | CAM | 175.8° | 179.6° |
| C6 | NAT | CAS | H17 | 180.0° | 180.0° |
| C6 | NAT | CAS | CAR | 0.8° | 0.0° |
| NAT | C6 | C5 | C4 | 179.6° | 180.0° |
| NAT | C6 | C5 | CAR | 0.9° | 0.0° |
| C6 | NAT | CAS | H16 | 179.2° | 180.0° |
| CAS | NAT | C6 | C5 | 1.1° | 0.0° |
| NAT | CAS | CAR | H16 | 180.0° | 180.0° |
| NAT | CAS | CAR | C5 | 0.2° | 0.0° |
| NAT | CAS | CAR | H15 | 179.8° | 179.9° |
| C6 | C5 | C4 | N3 | 2.1° | 0.3° |
| C6 | C5 | CAR | CAS | 0.4° | 0.0° |
| C6 | C5 | C4 | CAR | 178.2° | 180.0° |
| C6 | C5 | C4 | CAM | 175.2° | 180.0° |
| C6 | C5 | CAR | H15 | 179.6° | 179.9° |
| C5 | C6 | NAT | H17 | 178.9° | 180.0° |
| N3 | C4 | C5 | CAM | 173.1° | 179.7° |
| N3 | C4 | C5 | CAR | 179.7° | 179.7° |
| N3 | C4 | CAM | CAN | 1.0° | 144.7° |
| N3 | C4 | CAM | CAL | 170.2° | 35.3° |
| C4 | N3 | C2 | H14 | 178.7° | 179.6° |
| CAS | CAR | C5 | C4 | 178.9° | 180.0° |
| CAS | CAR | C5 | H15 | 180.0° | 179.9° |
| CAR | CAS | NAT | H17 | 179.2° | 180.0° |
| C5 | C4 | CAM | CAN | 174.4° | 35.0° |
| C5 | C4 | CAM | CAL | 3.2° | 145.0° |
| C4 | C5 | CAR | H15 | 1.1° | 0.1° |
| CAR | C5 | C4 | CAM | 6.5° | 0.0° |
| C5 | CAR | CAS | H16 | 179.8° | 180.0° |
| C4 | CAM | CAN | CAL | 172.9° | 180.0° |
| C4 | CAM | CAN | NAO | 176.4° | 180.0° |
| C4 | CAM | CAL | NAK | 176.3° | 179.8° |
| C4 | CAM | CAL | H12 | 3.7° | 0.1° |
| C4 | CAM | CAN | H13 | 3.6° | 0.2° |
| CAM | CAN | NAO | H13 | 180.0° | 179.8° |
| CAN | CAM | CAL | NAK | 4.1° | 0.2° |
| CAM | CAN | NAO | NAK | 1.4° | 0.2° |
| CAN | CAM | CAL | H12 | 175.9° | 179.9° |
| CAL | CAM | CAN | NAO | 3.4° | 0.0° |
| CAM | CAL | NAK | H12 | 180.0° | 180.0° |
| CAM | CAL | NAK | NAO | 3.3° | 0.3° |
| CAM | CAL | NAK | CAF | 176.2° | 180.0° |
| CAL | CAM | CAN | H13 | 176.6° | 179.8° |
| CAN | NAO | NAK | CAL | 1.2° | 0.3° |
| CAN | NAO | NAK | CAF | 174.7° | 180.0° |
| CAL | NAK | NAO | CAF | 173.5° | 179.7° |
| CAL | NAK | CAF | CAG | 83.1° | 74.8° |
| CAL | NAK | CAF | CAJ | 46.8° | 58.3° |
| CAL | NAK | CAF | CAE | 149.8° | 151.9° |
| NAO | NAK | CAF | CAG | 89.1° | 104.8° |
| NAO | NAK | CAF | CAJ | 141.0° | 122.1° |
| NAO | NAK | CAF | CAE | 38.0° | 28.4° |
| NAO | NAK | CAL | H12 | 176.7° | 179.7° |
| NAK | NAO | CAN | H13 | 178.6° | 180.0° |
| NAK | CAF | CAG | CAJ | 132.5° | 133.1° |
| NAK | CAF | CAG | CAE | 128.5° | 133.5° |
| NAK | CAF | CAJ | CAE | 118.3° | 113.9° |
| NAK | CAF | CAG | CAH | 179.0° | 52.1° |
| NAK | CAF | CAJ | NAD | 97.6° | 87.7° |
| NAK | CAF | CAE | NAD | 100.0° | 87.4° |
| NAK | CAF | CAJ | H6 | 146.6° | 27.0° |
| NAK | CAF | CAJ | H7 | 18.2° | 157.5° |
| NAK | CAF | CAE | H8 | 15.6° | 157.9° |
| NAK | CAF | CAE | H9 | 144.4° | 27.4° |
| NAK | CAF | CAG | H10 | 60.2° | 67.9° |
| NAK | CAF | CAG | H11 | 58.2° | 172.2° |
| CAF | NAK | CAL | H12 | 3.8° | 0.0° |
| CAG | CAF | CAJ | CAE | 114.6° | 113.4° |
| CAF | CAG | CAH | H10 | 120.8° | 120.0° |
| CAF | CAG | CAH | H11 | 120.8° | 120.0° |
| CAG | CAF | CAJ | NAD | 135.3° | 139.6° |
| CAG | CAF | CAE | NAD | 135.8° | 139.8° |
| CAF | CAG | CAH | NAI | 155.0° | 97.3° |
| CAG | CAF | CAJ | H6 | 19.5° | 105.6° |
| CAG | CAF | CAJ | H7 | 108.9° | 24.8° |
| CAG | CAF | CAE | H8 | 108.6° | 25.1° |
| CAG | CAF | CAE | H9 | 20.1° | 105.5° |
| CAF | CAG | H10 | H11 | 117.6° | 119.9° |
| CAJ | CAF | CAG | CAH | 46.5° | 174.7° |
| CAF | CAJ | NAD | H6 | 115.8° | 114.7° |
| CAF | CAJ | NAD | H7 | 115.8° | 114.9° |
| CAJ | CAF | CAE | NAD | 20.8° | 26.3° |
| CAF | CAJ | NAD | SAC | 139.1° | 152.9° |
| CAF | CAJ | H6 | H7 | 131.0° | 130.9° |
| CAJ | CAF | CAE | H8 | 136.4° | 88.4° |
| CAJ | CAF | CAE | H9 | 94.9° | 141.0° |
| CAJ | CAF | CAG | H10 | 167.2° | 65.3° |
| CAJ | CAF | CAG | H11 | 74.3° | 54.7° |
| CAE | CAF | CAG | CAH | 52.6° | 81.3° |
| CAF | CAE | NAD | H8 | 115.6° | 114.8° |
| CAF | CAE | NAD | H9 | 115.6° | 114.9° |
| CAF | CAE | NAD | SAC | 137.2° | 152.9° |
| CAE | CAF | CAJ | H6 | 95.1° | 141.0° |
| CAE | CAF | CAJ | H7 | 136.5° | 88.6° |
| CAF | CAE | H8 | H9 | 131.5° | 131.0° |
| CAE | CAF | CAG | H10 | 68.2° | 158.7° |
| CAE | CAF | CAG | H11 | 173.3° | 38.7° |
| CAH | CAG | H10 | H11 | 117.6° | 120.1° |
| CAJ | NAD | CAE | SAC | 116.0° | 179.8° |
| CAJ | NAD | SAC | CAB | 163.0° | 90.0° |
| CAJ | NAD | SAC | OAY | 48.1° | 26.1° |
| CAJ | NAD | SAC | OAZ | 71.7° | 153.9° |
| NAD | CAJ | H6 | H7 | 131.1° | 130.7° |
| CAJ | NAD | CAE | H8 | 136.8° | 87.4° |
| CAJ | NAD | CAE | H9 | 94.4° | 142.2° |
| CAE | NAD | SAC | CAB | 93.8° | 90.3° |
| CAE | NAD | SAC | OAY | 151.3° | 153.6° |
| CAE | NAD | SAC | OAZ | 31.5° | 25.8° |
| CAE | NAD | CAJ | H6 | 94.3° | 142.1° |
| CAE | NAD | CAJ | H7 | 137.3° | 87.5° |
| NAD | CAE | H8 | H9 | 131.5° | 130.7° |
| NAD | SAC | CAB | CAA | 68.6° | 180.0° |
| NAD | SAC | CAB | OAY | 115.3° | 111.7° |
| NAD | SAC | CAB | OAZ | 124.0° | 111.6° |
| NAD | SAC | OAY | OAZ | 122.3° | 116.7° |
| NAD | SAC | CAB | H4 | 172.2° | 60.0° |
| NAD | SAC | CAB | H5 | 50.6° | 60.0° |
| SAC | NAD | CAJ | H6 | 23.3° | 38.1° |
| SAC | NAD | CAJ | H7 | 105.1° | 92.3° |
| SAC | NAD | CAE | H8 | 107.2° | 92.3° |
| SAC | NAD | CAE | H9 | 21.5° | 38.0° |
| CAA | CAB | SAC | H4 | 119.3° | 120.0° |
| CAA | CAB | SAC | H5 | 119.2° | 120.0° |
| CAA | CAB | SAC | OAY | 46.7° | 68.3° |
| CAA | CAB | SAC | OAZ | 167.4° | 68.4° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.1° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAB | H4 | H5 | 122.2° | 120.0° |
| NAI | CAH | CAG | H10 | 34.3° | 142.8° |
| NAI | CAH | CAG | H11 | 84.2° | 22.7° |
| CAB | SAC | OAY | OAZ | 124.6° | 131.5° |
| SAC | CAB | CAA | H1 | 180.0° | 60.0° |
| SAC | CAB | CAA | H2 | 60.0° | 180.0° |
| SAC | CAB | CAA | H3 | 60.0° | 60.0° |
| SAC | CAB | H4 | H5 | 122.2° | 120.0° |
| OAY | SAC | CAB | H4 | 72.5° | 171.7° |
| OAY | SAC | CAB | H5 | 166.0° | 51.6° |
| OAZ | SAC | CAB | H4 | 48.2° | 51.6° |
| OAZ | SAC | CAB | H5 | 73.3° | 171.6° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAB | H4 | 60.8° | 180.0° |
| H1 | CAA | CAB | H5 | 60.7° | 59.9° |
| H2 | CAA | CAB | H4 | 59.2° | 60.0° |
| H2 | CAA | CAB | H5 | 179.3° | 60.1° |
| H3 | CAA | CAB | H4 | 179.2° | 59.9° |
| H3 | CAA | CAB | H5 | 59.3° | NaN° |
| H15 | CAR | CAS | H16 | 0.2° | 0.0° |
| H16 | CAS | NAT | H17 | 0.8° | 0.1° |
